Entering Gaussian System, Link 0=/soft/g16.a03/g16//g16 Input=/home/mohamed/PDT/MD/easyPARM/examples/DOUBLE_METALLOPROTEIN/opt_complex3.com Output=/home/mohamed/PDT/MD/easyPARM/examples/DOUBLE_METALLOPROTEIN/opt_complex3.log Initial command: /soft/g16.a03/g16/l1.exe "/scr/mohamed/377970.qcexmaster_opt_complex3/Gau-30679.inp" -scrdir="/scr/mohamed/377970.qcexmaster_opt_complex3/" Entering Link 1 = /soft/g16.a03/g16/l1.exe PID= 30686. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-Apr-2025 ****************************************** %mem=30GB %nproc=18 Will use up to 18 processors via shared memory. %chk=complex3.chk ---------------------------------------------------------------------- #p B3LYP/gen pseudo=read symmetry=none opt(loose) scf=(MaxCycle=60,xqc ) freq(noraman) int(ultrafinegrid) ---------------------------------------------------------------------- 1/7=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,15=3,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,7=60,8=3,13=1,38=5/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=-1,18=20,19=15,26=4/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,7=60,8=3,13=1,38=5/2,8; 7/30=1/1,2,3,16; 1/7=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Apr 1 11:18:33 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l101.exe) ---------- ethyl anti ---------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 N 15.52962 -1.52891 2.31149 H 16.06016 -1.96036 1.54521 C 15.11481 -0.14378 2.13996 H 15.35404 0.38977 3.06784 C 15.82935 0.5176 0.94447 H 15.93515 -0.21507 0.13463 H 15.20107 1.32967 0.57143 C 17.23564 1.02832 1.25321 H 17.87041 0.20612 1.58821 H 17.69263 1.46328 0.35916 S 17.31038 2.27672 2.60848 C 16.15476 3.53711 1.97028 H 15.14563 3.11673 1.94862 H 16.18391 4.37706 2.66633 H 16.45314 3.87882 0.97498 C 13.59408 0.06011 1.97969 O 13.13109 1.1945 1.87743 N 20.89358 10.64364 0.24733 H 20.8116 10.74375 -0.75871 C 20.94968 9.27823 0.75066 H 19.98578 8.99871 1.18622 C 21.32381 8.29533 -0.37564 H 22.28119 8.58371 -0.82338 H 21.44638 7.29402 0.04631 S 20.1343 8.21039 -1.76554 C 21.96712 9.09542 1.89203 O 21.72917 8.25914 2.77211 N 21.48916 9.47692 6.05052 H 20.50507 9.57617 5.83226 C 21.86827 8.39347 6.94643 H 22.0924 8.78016 7.94701 C 20.76303 7.32782 7.01941 H 20.64519 6.85828 6.03907 H 21.06833 6.56412 7.74054 S 19.1349 8.04122 7.50503 C 23.16961 7.70326 6.48817 O 24.02472 7.35419 7.30192 N 23.2575 7.44925 5.15388 H 22.60904 7.89714 4.50299 C 24.51671 6.97409 4.59048 H 24.96481 6.31247 5.33695 C 24.3175 6.23285 3.25404 H 23.99686 6.95764 2.50424 H 25.29868 5.86783 2.92385 C 23.32875 5.10946 3.28925 N 23.64527 3.80872 3.64988 H 24.55787 3.47109 3.9212 C 22.52389 3.04974 3.55827 H 22.49491 1.99175 3.76707 N 21.49989 3.78927 3.16381 C 21.98848 5.07038 2.99493 H 21.36012 5.89143 2.69149 C 25.41363 8.22037 4.40493 O 25.43932 8.86219 3.35145 Fe 19.59932 3.11721 2.85414 C 20.3436 -0.11125 3.66164 C 20.47882 2.51532 -0.38258 C 18.59497 6.27892 1.9803 C 18.9161 3.81256 6.12046 N 20.28887 1.52846 1.84567 C 20.46668 0.2353 2.33882 C 20.84353 -0.68302 1.26063 C 20.96282 0.08578 0.13771 C 20.59234 1.44579 0.53247 C 21.31966 -0.32215 -1.25861 C 20.90605 -2.17592 1.39409 C 19.48933 -2.80716 1.45022 C 18.64055 -2.53484 0.20274 O 19.21712 -2.50478 -0.91105 O 17.39013 -2.36543 0.33598 N 19.51758 4.19133 1.11543 C 19.95982 3.765 -0.12082 C 19.77259 4.80891 -1.12384 C 19.20019 5.86909 -0.46758 C 19.07146 5.4531 0.93464 C 20.13882 4.66695 -2.57117 C 18.74594 7.19483 -1.01823 C 17.65692 7.07578 -2.09816 N 18.87133 4.72668 3.85697 C 18.53687 5.95361 3.31628 C 18.13912 6.89168 4.36925 C 18.23665 6.20382 5.54712 C 18.69724 4.85117 5.19043 C 17.77634 8.32421 4.11599 C 17.98428 6.66956 6.95622 C 16.54541 7.14529 7.21653 N 19.66026 2.06537 4.55015 C 19.33665 2.53514 5.84002 C 19.49436 1.48141 6.81911 C 19.90641 0.37426 6.13072 C 19.97647 0.77575 4.70744 C 19.23361 1.62788 8.28771 C 20.21115 -1.00358 6.60005 C 19.05768 -1.98134 6.21699 C 19.61025 -3.28042 5.46387 O 18.88455 -4.2682 5.68937 O 20.61793 -3.10732 4.74922 H 19.81608 2.44822 8.72609 H 18.17438 1.83336 8.4887 H 19.49554 0.71325 8.8261 H 18.57532 8.84211 3.56959 H 16.86209 8.40723 3.5134 H 17.61581 8.86769 5.04791 H 21.094 4.14384 -2.69079 H 19.38408 4.08695 -3.1192 H 20.23535 5.64141 -3.05398 H 20.43541 -0.33483 -1.90541 H 22.06567 0.35354 -1.69713 H 21.71885 -1.33745 -1.27751 H 18.46672 -2.27478 7.08679 H 18.3556 -1.53891 5.49782 H 16.27819 8.00385 6.59494 H 15.84609 6.33292 6.99154 H 16.41774 7.42782 8.26669 H 18.01061 6.52272 -2.97247 H 16.79331 6.54206 -1.6875 H 17.32538 8.0662 -2.42722 H 19.60148 -3.89307 1.56303 H 18.95608 -2.45691 2.3398 H 21.12618 -1.37857 6.13152 H 20.36128 -1.01327 7.68394 H 21.44414 -2.59713 0.54118 H 21.43613 -2.47159 2.30674 H 18.70184 4.02339 7.16134 H 18.27905 7.28125 1.71778 H 20.77738 2.30509 -1.40369 H 20.54388 -1.14488 3.94076 H 18.18116 5.84479 7.64454 H 18.33615 7.80266 -0.20815 C 15.73967 -2.04908 3.5717 O 15.51127 -1.41324 4.59813 C 16.1988 -3.49728 3.58272 H 15.3343 -4.13166 3.81627 H 16.60699 -3.81203 2.61829 H 16.93912 -3.66083 4.36995 N 12.84353 -1.06571 1.95384 H 13.28235 -1.96607 2.08032 H 11.83795 -0.98645 1.91742 C 20.29396 11.6086 1.02862 O 20.01005 11.39275 2.20114 C 20.03653 12.94531 0.35793 H 20.52031 13.73304 0.94327 H 20.3982 12.99456 -0.67328 H 18.96048 13.14661 0.37006 N 23.11424 9.78872 1.79908 H 23.90201 9.57606 2.41776 H 23.2228 10.48865 1.07927 C 22.33044 10.54874 5.86948 O 23.49213 10.51558 6.26388 C 21.72071 11.74625 5.16552 H 21.13674 11.4623 4.28427 H 21.0543 12.28039 5.8547 H 22.52515 12.42247 4.87109 N 26.12336 8.55864 5.50821 H 25.80928 8.17739 6.3984 H 26.4885 9.50398 5.52726 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 156 NQM= 156 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 1 12 1 12 1 1 12 1 1 AtmWgt= 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 1 0 1 0 1 1 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 32 12 1 1 1 12 16 14 1 12 AtmWgt= 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 0 2 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 AtZNuc= 16.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 32 12 16 14 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 31.9720718 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 2 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 16.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 1 32 12 16 14 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 31.9720718 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 2 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 16.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 1 12 14 1 12 1 14 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 12.0000000 1.0078250 14.0030740 NucSpn= 1 0 1 1 0 2 1 0 1 2 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 0.4037610 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 7.0000000 1.0000000 6.0000000 1.0000000 7.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 12 16 56 12 12 12 12 14 AtmWgt= 12.0000000 1.0078250 12.0000000 15.9949146 55.9349393 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 NucSpn= 0 1 0 0 0 0 0 0 0 2 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 AtZNuc= 6.0000000 1.0000000 6.0000000 8.0000000 26.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 12 12 12 12 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 14 12 12 12 12 12 12 12 14 12 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 NucSpn= 2 0 0 0 0 0 0 0 2 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 AtZNuc= 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 12 12 12 12 12 12 14 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 2 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 6.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 12 12 12 16 16 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 1 1 1 1 1 1 1 1 1 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 1 1 1 1 1 1 1 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 16 12 1 1 1 14 1 1 12 16 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 NucSpn= 0 0 1 1 1 2 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 12 1 1 1 14 1 1 12 16 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 NucSpn= 0 1 1 1 2 1 1 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 Atom 151 152 153 154 155 156 IAtWgt= 1 1 1 14 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 NucSpn= 1 1 1 2 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Apr 1 11:18:33 2025, MaxMem= 4026531840 cpu: 2.2 elap: 0.2 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.027 estimate D2E/DX2 ! ! R2 R(1,3) 1.456 estimate D2E/DX2 ! ! R3 R(1,130) 1.3794 estimate D2E/DX2 ! ! R4 R(3,4) 1.0967 estimate D2E/DX2 ! ! R5 R(3,5) 1.5418 estimate D2E/DX2 ! ! R6 R(3,16) 1.5427 estimate D2E/DX2 ! ! R7 R(5,6) 1.0972 estimate D2E/DX2 ! ! R8 R(5,7) 1.0924 estimate D2E/DX2 ! ! R9 R(5,8) 1.5277 estimate D2E/DX2 ! ! R10 R(8,9) 1.0914 estimate D2E/DX2 ! ! R11 R(8,10) 1.0942 estimate D2E/DX2 ! ! R12 R(8,11) 1.8441 estimate D2E/DX2 ! ! R13 R(11,12) 1.8252 estimate D2E/DX2 ! ! R14 R(11,55) 2.4507 estimate D2E/DX2 ! ! R15 R(12,13) 1.0934 estimate D2E/DX2 ! ! R16 R(12,14) 1.0913 estimate D2E/DX2 ! ! R17 R(12,15) 1.0938 estimate D2E/DX2 ! ! R18 R(16,17) 1.2295 estimate D2E/DX2 ! ! R19 R(16,136) 1.3533 estimate D2E/DX2 ! ! R20 R(18,19) 1.0143 estimate D2E/DX2 ! ! R21 R(18,20) 1.4563 estimate D2E/DX2 ! ! R22 R(18,139) 1.3788 estimate D2E/DX2 ! ! R23 R(20,21) 1.094 estimate D2E/DX2 ! ! R24 R(20,22) 1.541 estimate D2E/DX2 ! ! R25 R(20,26) 1.5399 estimate D2E/DX2 ! ! R26 R(22,23) 1.0955 estimate D2E/DX2 ! ! R27 R(22,24) 1.0935 estimate D2E/DX2 ! ! R28 R(22,25) 1.8314 estimate D2E/DX2 ! ! R29 R(25,77) 1.8755 estimate D2E/DX2 ! ! R30 R(26,27) 1.2371 estimate D2E/DX2 ! ! R31 R(26,145) 1.3436 estimate D2E/DX2 ! ! R32 R(28,29) 1.0129 estimate D2E/DX2 ! ! R33 R(28,30) 1.4561 estimate D2E/DX2 ! ! R34 R(28,148) 1.3745 estimate D2E/DX2 ! ! R35 R(30,31) 1.0959 estimate D2E/DX2 ! ! R36 R(30,32) 1.537 estimate D2E/DX2 ! ! R37 R(30,36) 1.5427 estimate D2E/DX2 ! ! R38 R(32,33) 1.0934 estimate D2E/DX2 ! ! R39 R(32,34) 1.0938 estimate D2E/DX2 ! ! R40 R(32,35) 1.8427 estimate D2E/DX2 ! ! R41 R(35,85) 1.8726 estimate D2E/DX2 ! ! R42 R(36,37) 1.231 estimate D2E/DX2 ! ! R43 R(36,38) 1.3611 estimate D2E/DX2 ! ! R44 R(38,39) 1.0221 estimate D2E/DX2 ! ! R45 R(38,40) 1.459 estimate D2E/DX2 ! ! R46 R(40,41) 1.0935 estimate D2E/DX2 ! ! R47 R(40,42) 1.5412 estimate D2E/DX2 ! ! R48 R(40,53) 1.5466 estimate D2E/DX2 ! ! R49 R(42,43) 1.091 estimate D2E/DX2 ! ! R50 R(42,44) 1.0977 estimate D2E/DX2 ! ! R51 R(42,45) 1.497 estimate D2E/DX2 ! ! R52 R(45,46) 1.3864 estimate D2E/DX2 ! ! R53 R(45,51) 1.3728 estimate D2E/DX2 ! ! R54 R(46,47) 1.0102 estimate D2E/DX2 ! ! R55 R(46,48) 1.3572 estimate D2E/DX2 ! ! R56 R(48,49) 1.0788 estimate D2E/DX2 ! ! R57 R(48,50) 1.3233 estimate D2E/DX2 ! ! R58 R(50,51) 1.3815 estimate D2E/DX2 ! ! R59 R(50,55) 2.0395 estimate D2E/DX2 ! ! R60 R(51,52) 1.0775 estimate D2E/DX2 ! ! R61 R(53,54) 1.2339 estimate D2E/DX2 ! ! R62 R(53,154) 1.3548 estimate D2E/DX2 ! ! R63 R(55,60) 2.0042 estimate D2E/DX2 ! ! R64 R(55,71) 2.0454 estimate D2E/DX2 ! ! R65 R(55,79) 2.0313 estimate D2E/DX2 ! ! R66 R(55,87) 1.9966 estimate D2E/DX2 ! ! R67 R(56,61) 1.373 estimate D2E/DX2 ! ! R68 R(56,91) 1.4196 estimate D2E/DX2 ! ! R69 R(56,127) 1.0892 estimate D2E/DX2 ! ! R70 R(57,64) 1.4121 estimate D2E/DX2 ! ! R71 R(57,72) 1.3782 estimate D2E/DX2 ! ! R72 R(57,126) 1.0844 estimate D2E/DX2 ! ! R73 R(58,75) 1.4151 estimate D2E/DX2 ! ! R74 R(58,80) 1.3762 estimate D2E/DX2 ! ! R75 R(58,125) 1.0832 estimate D2E/DX2 ! ! R76 R(59,83) 1.4112 estimate D2E/DX2 ! ! R77 R(59,88) 1.3738 estimate D2E/DX2 ! ! R78 R(59,124) 1.0834 estimate D2E/DX2 ! ! R79 R(60,61) 1.3954 estimate D2E/DX2 ! ! R80 R(60,64) 1.3503 estimate D2E/DX2 ! ! R81 R(61,62) 1.4655 estimate D2E/DX2 ! ! R82 R(62,63) 1.3661 estimate D2E/DX2 ! ! R83 R(62,66) 1.5002 estimate D2E/DX2 ! ! R84 R(63,64) 1.4638 estimate D2E/DX2 ! ! R85 R(63,65) 1.4978 estimate D2E/DX2 ! ! R86 R(65,107) 1.0956 estimate D2E/DX2 ! ! R87 R(65,108) 1.0979 estimate D2E/DX2 ! ! R88 R(65,109) 1.0911 estimate D2E/DX2 ! ! R89 R(66,67) 1.552 estimate D2E/DX2 ! ! R90 R(66,122) 1.0929 estimate D2E/DX2 ! ! R91 R(66,123) 1.0961 estimate D2E/DX2 ! ! R92 R(67,68) 1.5332 estimate D2E/DX2 ! ! R93 R(67,118) 1.0975 estimate D2E/DX2 ! ! R94 R(67,119) 1.0947 estimate D2E/DX2 ! ! R95 R(68,69) 1.2545 estimate D2E/DX2 ! ! R96 R(68,70) 1.2689 estimate D2E/DX2 ! ! R97 R(71,72) 1.3805 estimate D2E/DX2 ! ! R98 R(71,75) 1.3505 estimate D2E/DX2 ! ! R99 R(72,73) 1.4597 estimate D2E/DX2 ! ! R100 R(73,74) 1.372 estimate D2E/DX2 ! ! R101 R(73,76) 1.4997 estimate D2E/DX2 ! ! R102 R(74,75) 1.4683 estimate D2E/DX2 ! ! R103 R(74,77) 1.5057 estimate D2E/DX2 ! ! R104 R(76,104) 1.0956 estimate D2E/DX2 ! ! R105 R(76,105) 1.0983 estimate D2E/DX2 ! ! R106 R(76,106) 1.0918 estimate D2E/DX2 ! ! R107 R(77,78) 1.5383 estimate D2E/DX2 ! ! R108 R(77,129) 1.0925 estimate D2E/DX2 ! ! R109 R(78,115) 1.0933 estimate D2E/DX2 ! ! R110 R(78,116) 1.0951 estimate D2E/DX2 ! ! R111 R(78,117) 1.095 estimate D2E/DX2 ! ! R112 R(79,80) 1.3819 estimate D2E/DX2 ! ! R113 R(79,83) 1.3505 estimate D2E/DX2 ! ! R114 R(80,81) 1.4652 estimate D2E/DX2 ! ! R115 R(81,82) 1.3675 estimate D2E/DX2 ! ! R116 R(81,84) 1.4993 estimate D2E/DX2 ! ! R117 R(82,83) 1.4728 estimate D2E/DX2 ! ! R118 R(82,85) 1.5054 estimate D2E/DX2 ! ! R119 R(84,101) 1.0978 estimate D2E/DX2 ! ! R120 R(84,102) 1.0981 estimate D2E/DX2 ! ! R121 R(84,103) 1.0907 estimate D2E/DX2 ! ! R122 R(85,86) 1.5377 estimate D2E/DX2 ! ! R123 R(85,128) 1.0922 estimate D2E/DX2 ! ! R124 R(86,112) 1.0931 estimate D2E/DX2 ! ! R125 R(86,113) 1.0953 estimate D2E/DX2 ! ! R126 R(86,114) 1.095 estimate D2E/DX2 ! ! R127 R(87,88) 1.4104 estimate D2E/DX2 ! ! R128 R(87,91) 1.3371 estimate D2E/DX2 ! ! R129 R(88,89) 1.447 estimate D2E/DX2 ! ! R130 R(89,90) 1.3673 estimate D2E/DX2 ! ! R131 R(89,92) 1.4987 estimate D2E/DX2 ! ! R132 R(90,91) 1.4805 estimate D2E/DX2 ! ! R133 R(90,93) 1.4871 estimate D2E/DX2 ! ! R134 R(92,98) 1.0975 estimate D2E/DX2 ! ! R135 R(92,99) 1.0975 estimate D2E/DX2 ! ! R136 R(92,100) 1.0932 estimate D2E/DX2 ! ! R137 R(93,94) 1.5599 estimate D2E/DX2 ! ! R138 R(93,120) 1.0943 estimate D2E/DX2 ! ! R139 R(93,121) 1.0943 estimate D2E/DX2 ! ! R140 R(94,95) 1.6 estimate D2E/DX2 ! ! R141 R(94,110) 1.0917 estimate D2E/DX2 ! ! R142 R(94,111) 1.0981 estimate D2E/DX2 ! ! R143 R(95,96) 1.2463 estimate D2E/DX2 ! ! R144 R(95,97) 1.2474 estimate D2E/DX2 ! ! R145 R(130,131) 1.2288 estimate D2E/DX2 ! ! R146 R(130,132) 1.5193 estimate D2E/DX2 ! ! R147 R(132,133) 1.0974 estimate D2E/DX2 ! ! R148 R(132,134) 1.0935 estimate D2E/DX2 ! ! R149 R(132,135) 1.093 estimate D2E/DX2 ! ! R150 R(136,137) 1.0096 estimate D2E/DX2 ! ! R151 R(136,138) 1.0094 estimate D2E/DX2 ! ! R152 R(139,140) 1.2256 estimate D2E/DX2 ! ! R153 R(139,141) 1.5175 estimate D2E/DX2 ! ! R154 R(141,142) 1.0942 estimate D2E/DX2 ! ! R155 R(141,143) 1.0939 estimate D2E/DX2 ! ! R156 R(141,144) 1.0948 estimate D2E/DX2 ! ! R157 R(145,146) 1.024 estimate D2E/DX2 ! ! R158 R(145,147) 1.0098 estimate D2E/DX2 ! ! R159 R(148,149) 1.2273 estimate D2E/DX2 ! ! R160 R(148,150) 1.517 estimate D2E/DX2 ! ! R161 R(150,151) 1.0947 estimate D2E/DX2 ! ! R162 R(150,152) 1.0974 estimate D2E/DX2 ! ! R163 R(150,153) 1.0914 estimate D2E/DX2 ! ! R164 R(154,155) 1.0181 estimate D2E/DX2 ! ! R165 R(154,156) 1.0136 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.3165 estimate D2E/DX2 ! ! A2 A(2,1,130) 116.3946 estimate D2E/DX2 ! ! A3 A(3,1,130) 120.6456 estimate D2E/DX2 ! ! A4 A(1,3,4) 107.5166 estimate D2E/DX2 ! ! A5 A(1,3,5) 111.5542 estimate D2E/DX2 ! ! A6 A(1,3,16) 114.7589 estimate D2E/DX2 ! ! A7 A(4,3,5) 110.2564 estimate D2E/DX2 ! ! A8 A(4,3,16) 103.8052 estimate D2E/DX2 ! ! A9 A(5,3,16) 108.6383 estimate D2E/DX2 ! ! A10 A(3,5,6) 109.3023 estimate D2E/DX2 ! ! A11 A(3,5,7) 108.4891 estimate D2E/DX2 ! ! A12 A(3,5,8) 114.4136 estimate D2E/DX2 ! ! A13 A(6,5,7) 107.4459 estimate D2E/DX2 ! ! A14 A(6,5,8) 106.478 estimate D2E/DX2 ! ! A15 A(7,5,8) 110.4826 estimate D2E/DX2 ! ! A16 A(5,8,9) 110.2165 estimate D2E/DX2 ! ! A17 A(5,8,10) 110.6227 estimate D2E/DX2 ! ! A18 A(5,8,11) 114.3396 estimate D2E/DX2 ! ! A19 A(9,8,10) 107.8992 estimate D2E/DX2 ! ! A20 A(9,8,11) 105.1195 estimate D2E/DX2 ! ! A21 A(10,8,11) 108.3274 estimate D2E/DX2 ! ! A22 A(8,11,12) 100.6523 estimate D2E/DX2 ! ! A23 A(8,11,55) 110.1017 estimate D2E/DX2 ! ! A24 A(12,11,55) 112.928 estimate D2E/DX2 ! ! A25 A(11,12,13) 109.0131 estimate D2E/DX2 ! ! A26 A(11,12,14) 106.953 estimate D2E/DX2 ! ! A27 A(11,12,15) 111.1725 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.4644 estimate D2E/DX2 ! ! A29 A(13,12,15) 110.7229 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.4293 estimate D2E/DX2 ! ! A31 A(3,16,17) 120.1187 estimate D2E/DX2 ! ! A32 A(3,16,136) 116.0236 estimate D2E/DX2 ! ! A33 A(17,16,136) 123.8565 estimate D2E/DX2 ! ! A34 A(19,18,20) 116.0051 estimate D2E/DX2 ! ! A35 A(19,18,139) 117.2442 estimate D2E/DX2 ! ! A36 A(20,18,139) 118.4946 estimate D2E/DX2 ! ! A37 A(18,20,21) 110.0722 estimate D2E/DX2 ! ! A38 A(18,20,22) 110.7792 estimate D2E/DX2 ! ! A39 A(18,20,26) 113.1371 estimate D2E/DX2 ! ! A40 A(21,20,22) 109.9942 estimate D2E/DX2 ! ! A41 A(21,20,26) 104.8746 estimate D2E/DX2 ! ! A42 A(22,20,26) 107.794 estimate D2E/DX2 ! ! A43 A(20,22,23) 110.0589 estimate D2E/DX2 ! ! A44 A(20,22,24) 109.2237 estimate D2E/DX2 ! ! A45 A(20,22,25) 115.2512 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.5058 estimate D2E/DX2 ! ! A47 A(23,22,25) 105.6426 estimate D2E/DX2 ! ! A48 A(24,22,25) 108.8559 estimate D2E/DX2 ! ! A49 A(22,25,77) 101.7431 estimate D2E/DX2 ! ! A50 A(20,26,27) 118.7144 estimate D2E/DX2 ! ! A51 A(20,26,145) 116.8441 estimate D2E/DX2 ! ! A52 A(27,26,145) 124.211 estimate D2E/DX2 ! ! A53 A(29,28,30) 117.2871 estimate D2E/DX2 ! ! A54 A(29,28,148) 119.332 estimate D2E/DX2 ! ! A55 A(30,28,148) 120.1254 estimate D2E/DX2 ! ! A56 A(28,30,31) 110.6386 estimate D2E/DX2 ! ! A57 A(28,30,32) 110.9698 estimate D2E/DX2 ! ! A58 A(28,30,36) 111.701 estimate D2E/DX2 ! ! A59 A(31,30,32) 110.3869 estimate D2E/DX2 ! ! A60 A(31,30,36) 104.8666 estimate D2E/DX2 ! ! A61 A(32,30,36) 108.0886 estimate D2E/DX2 ! ! A62 A(30,32,33) 109.4308 estimate D2E/DX2 ! ! A63 A(30,32,34) 108.3408 estimate D2E/DX2 ! ! A64 A(30,32,35) 112.2988 estimate D2E/DX2 ! ! A65 A(33,32,34) 108.745 estimate D2E/DX2 ! ! A66 A(33,32,35) 107.8988 estimate D2E/DX2 ! ! A67 A(34,32,35) 110.07 estimate D2E/DX2 ! ! A68 A(32,35,85) 100.4912 estimate D2E/DX2 ! ! A69 A(30,36,37) 121.0979 estimate D2E/DX2 ! ! A70 A(30,36,38) 115.4151 estimate D2E/DX2 ! ! A71 A(37,36,38) 123.3852 estimate D2E/DX2 ! ! A72 A(36,38,39) 120.0994 estimate D2E/DX2 ! ! A73 A(36,38,40) 119.6728 estimate D2E/DX2 ! ! A74 A(39,38,40) 116.3814 estimate D2E/DX2 ! ! A75 A(38,40,41) 106.685 estimate D2E/DX2 ! ! A76 A(38,40,42) 112.3287 estimate D2E/DX2 ! ! A77 A(38,40,53) 106.5226 estimate D2E/DX2 ! ! A78 A(41,40,42) 110.7282 estimate D2E/DX2 ! ! A79 A(41,40,53) 109.3781 estimate D2E/DX2 ! ! A80 A(42,40,53) 111.0064 estimate D2E/DX2 ! ! A81 A(40,42,43) 108.3266 estimate D2E/DX2 ! ! A82 A(40,42,44) 107.772 estimate D2E/DX2 ! ! A83 A(40,42,45) 115.2084 estimate D2E/DX2 ! ! A84 A(43,42,44) 106.0737 estimate D2E/DX2 ! ! A85 A(43,42,45) 108.6991 estimate D2E/DX2 ! ! A86 A(44,42,45) 110.3598 estimate D2E/DX2 ! ! A87 A(42,45,46) 124.0145 estimate D2E/DX2 ! ! A88 A(42,45,51) 131.3911 estimate D2E/DX2 ! ! A89 A(46,45,51) 104.5929 estimate D2E/DX2 ! ! A90 A(45,46,47) 126.1346 estimate D2E/DX2 ! ! A91 A(45,46,48) 108.5714 estimate D2E/DX2 ! ! A92 A(47,46,48) 125.2865 estimate D2E/DX2 ! ! A93 A(46,48,49) 123.889 estimate D2E/DX2 ! ! A94 A(46,48,50) 110.3022 estimate D2E/DX2 ! ! A95 A(49,48,50) 125.8026 estimate D2E/DX2 ! ! A96 A(48,50,51) 106.3208 estimate D2E/DX2 ! ! A97 A(48,50,55) 125.6063 estimate D2E/DX2 ! ! A98 A(51,50,55) 128.0673 estimate D2E/DX2 ! ! A99 A(45,51,50) 110.212 estimate D2E/DX2 ! ! A100 A(45,51,52) 127.4476 estimate D2E/DX2 ! ! A101 A(50,51,52) 122.3308 estimate D2E/DX2 ! ! A102 A(40,53,54) 122.2534 estimate D2E/DX2 ! ! A103 A(40,53,154) 114.0353 estimate D2E/DX2 ! ! A104 A(54,53,154) 123.6781 estimate D2E/DX2 ! ! A105 A(11,55,60) 89.9446 estimate D2E/DX2 ! ! A106 A(11,55,71) 93.2998 estimate D2E/DX2 ! ! A107 A(11,55,79) 89.2264 estimate D2E/DX2 ! ! A108 A(11,55,87) 86.1571 estimate D2E/DX2 ! ! A109 A(50,55,60) 90.9741 estimate D2E/DX2 ! ! A110 A(50,55,71) 89.6143 estimate D2E/DX2 ! ! A111 A(50,55,79) 89.8809 estimate D2E/DX2 ! ! A112 A(50,55,87) 90.9272 estimate D2E/DX2 ! ! A113 A(60,55,71) 90.1318 estimate D2E/DX2 ! ! A114 A(60,55,87) 89.9604 estimate D2E/DX2 ! ! A115 A(71,55,79) 89.3844 estimate D2E/DX2 ! ! A116 A(79,55,87) 90.5152 estimate D2E/DX2 ! ! A117 A(61,56,91) 125.1169 estimate D2E/DX2 ! ! A118 A(61,56,127) 118.0296 estimate D2E/DX2 ! ! A119 A(91,56,127) 116.8534 estimate D2E/DX2 ! ! A120 A(64,57,72) 126.4373 estimate D2E/DX2 ! ! A121 A(64,57,126) 116.1796 estimate D2E/DX2 ! ! A122 A(72,57,126) 117.2766 estimate D2E/DX2 ! ! A123 A(75,58,80) 126.4129 estimate D2E/DX2 ! ! A124 A(75,58,125) 117.3302 estimate D2E/DX2 ! ! A125 A(80,58,125) 116.2106 estimate D2E/DX2 ! ! A126 A(83,59,88) 126.6752 estimate D2E/DX2 ! ! A127 A(83,59,124) 117.3397 estimate D2E/DX2 ! ! A128 A(88,59,124) 115.9511 estimate D2E/DX2 ! ! A129 A(55,60,61) 126.9177 estimate D2E/DX2 ! ! A130 A(55,60,64) 127.9666 estimate D2E/DX2 ! ! A131 A(61,60,64) 104.9707 estimate D2E/DX2 ! ! A132 A(56,61,60) 124.2631 estimate D2E/DX2 ! ! A133 A(56,61,62) 125.0089 estimate D2E/DX2 ! ! A134 A(60,61,62) 110.6994 estimate D2E/DX2 ! ! A135 A(61,62,63) 105.9351 estimate D2E/DX2 ! ! A136 A(61,62,66) 124.6695 estimate D2E/DX2 ! ! A137 A(63,62,66) 129.0159 estimate D2E/DX2 ! ! A138 A(62,63,64) 106.206 estimate D2E/DX2 ! ! A139 A(62,63,65) 129.3326 estimate D2E/DX2 ! ! A140 A(64,63,65) 124.3844 estimate D2E/DX2 ! ! A141 A(57,64,60) 124.4535 estimate D2E/DX2 ! ! A142 A(57,64,63) 123.3177 estimate D2E/DX2 ! ! A143 A(60,64,63) 112.0874 estimate D2E/DX2 ! ! A144 A(63,65,107) 111.1746 estimate D2E/DX2 ! ! A145 A(63,65,108) 111.5075 estimate D2E/DX2 ! ! A146 A(63,65,109) 110.8997 estimate D2E/DX2 ! ! A147 A(107,65,108) 108.6462 estimate D2E/DX2 ! ! A148 A(107,65,109) 105.9187 estimate D2E/DX2 ! ! A149 A(108,65,109) 108.4913 estimate D2E/DX2 ! ! A150 A(62,66,67) 111.7109 estimate D2E/DX2 ! ! A151 A(62,66,122) 109.5501 estimate D2E/DX2 ! ! A152 A(62,66,123) 111.2652 estimate D2E/DX2 ! ! A153 A(67,66,122) 108.7179 estimate D2E/DX2 ! ! A154 A(67,66,123) 107.5562 estimate D2E/DX2 ! ! A155 A(122,66,123) 107.9239 estimate D2E/DX2 ! ! A156 A(66,67,68) 113.8081 estimate D2E/DX2 ! ! A157 A(66,67,118) 108.2318 estimate D2E/DX2 ! ! A158 A(66,67,119) 110.116 estimate D2E/DX2 ! ! A159 A(68,67,118) 108.4172 estimate D2E/DX2 ! ! A160 A(68,67,119) 109.5531 estimate D2E/DX2 ! ! A161 A(118,67,119) 106.4286 estimate D2E/DX2 ! ! A162 A(67,68,69) 118.1759 estimate D2E/DX2 ! ! A163 A(67,68,70) 118.9351 estimate D2E/DX2 ! ! A164 A(69,68,70) 122.884 estimate D2E/DX2 ! ! A165 A(55,71,72) 125.8942 estimate D2E/DX2 ! ! A166 A(55,71,75) 128.1456 estimate D2E/DX2 ! ! A167 A(72,71,75) 105.9312 estimate D2E/DX2 ! ! A168 A(57,72,71) 124.8018 estimate D2E/DX2 ! ! A169 A(57,72,73) 124.4872 estimate D2E/DX2 ! ! A170 A(71,72,73) 110.6953 estimate D2E/DX2 ! ! A171 A(72,73,74) 106.1084 estimate D2E/DX2 ! ! A172 A(72,73,76) 124.3409 estimate D2E/DX2 ! ! A173 A(74,73,76) 129.5439 estimate D2E/DX2 ! ! A174 A(73,74,75) 105.9297 estimate D2E/DX2 ! ! A175 A(73,74,77) 129.1474 estimate D2E/DX2 ! ! A176 A(75,74,77) 124.9083 estimate D2E/DX2 ! ! A177 A(58,75,71) 123.8873 estimate D2E/DX2 ! ! A178 A(58,75,74) 124.7421 estimate D2E/DX2 ! ! A179 A(71,75,74) 111.3216 estimate D2E/DX2 ! ! A180 A(73,76,104) 111.3141 estimate D2E/DX2 ! ! A181 A(73,76,105) 111.3296 estimate D2E/DX2 ! ! A182 A(73,76,106) 111.3393 estimate D2E/DX2 ! ! A183 A(104,76,105) 107.0061 estimate D2E/DX2 ! ! A184 A(104,76,106) 107.5044 estimate D2E/DX2 ! ! A185 A(105,76,106) 108.145 estimate D2E/DX2 ! ! A186 A(25,77,74) 113.5266 estimate D2E/DX2 ! ! A187 A(25,77,78) 106.6333 estimate D2E/DX2 ! ! A188 A(25,77,129) 105.7744 estimate D2E/DX2 ! ! A189 A(74,77,78) 113.7138 estimate D2E/DX2 ! ! A190 A(74,77,129) 109.3808 estimate D2E/DX2 ! ! A191 A(78,77,129) 107.3407 estimate D2E/DX2 ! ! A192 A(77,78,115) 111.8088 estimate D2E/DX2 ! ! A193 A(77,78,116) 109.4353 estimate D2E/DX2 ! ! A194 A(77,78,117) 110.8114 estimate D2E/DX2 ! ! A195 A(115,78,116) 107.9657 estimate D2E/DX2 ! ! A196 A(115,78,117) 108.3702 estimate D2E/DX2 ! ! A197 A(116,78,117) 108.3443 estimate D2E/DX2 ! ! A198 A(55,79,80) 126.661 estimate D2E/DX2 ! ! A199 A(55,79,83) 127.3507 estimate D2E/DX2 ! ! A200 A(80,79,83) 105.8602 estimate D2E/DX2 ! ! A201 A(58,80,79) 125.4141 estimate D2E/DX2 ! ! A202 A(58,80,81) 123.8995 estimate D2E/DX2 ! ! A203 A(79,80,81) 110.668 estimate D2E/DX2 ! ! A204 A(80,81,82) 106.1162 estimate D2E/DX2 ! ! A205 A(80,81,84) 123.7797 estimate D2E/DX2 ! ! A206 A(82,81,84) 130.0429 estimate D2E/DX2 ! ! A207 A(81,82,83) 106.0026 estimate D2E/DX2 ! ! A208 A(81,82,85) 129.6919 estimate D2E/DX2 ! ! A209 A(83,82,85) 124.2836 estimate D2E/DX2 ! ! A210 A(59,83,79) 124.2542 estimate D2E/DX2 ! ! A211 A(59,83,82) 124.3905 estimate D2E/DX2 ! ! A212 A(79,83,82) 111.3524 estimate D2E/DX2 ! ! A213 A(81,84,101) 111.0222 estimate D2E/DX2 ! ! A214 A(81,84,102) 111.4923 estimate D2E/DX2 ! ! A215 A(81,84,103) 111.5544 estimate D2E/DX2 ! ! A216 A(101,84,102) 107.2864 estimate D2E/DX2 ! ! A217 A(101,84,103) 107.297 estimate D2E/DX2 ! ! A218 A(102,84,103) 107.9781 estimate D2E/DX2 ! ! A219 A(35,85,82) 113.45 estimate D2E/DX2 ! ! A220 A(35,85,86) 107.3818 estimate D2E/DX2 ! ! A221 A(35,85,128) 104.9328 estimate D2E/DX2 ! ! A222 A(82,85,86) 114.2716 estimate D2E/DX2 ! ! A223 A(82,85,128) 109.0302 estimate D2E/DX2 ! ! A224 A(86,85,128) 107.1952 estimate D2E/DX2 ! ! A225 A(85,86,112) 112.054 estimate D2E/DX2 ! ! A226 A(85,86,113) 109.4641 estimate D2E/DX2 ! ! A227 A(85,86,114) 110.5666 estimate D2E/DX2 ! ! A228 A(112,86,113) 108.0385 estimate D2E/DX2 ! ! A229 A(112,86,114) 108.3134 estimate D2E/DX2 ! ! A230 A(113,86,114) 108.2975 estimate D2E/DX2 ! ! A231 A(55,87,88) 126.4685 estimate D2E/DX2 ! ! A232 A(55,87,91) 127.9695 estimate D2E/DX2 ! ! A233 A(88,87,91) 105.5413 estimate D2E/DX2 ! ! A234 A(59,88,87) 124.5169 estimate D2E/DX2 ! ! A235 A(59,88,89) 124.9154 estimate D2E/DX2 ! ! A236 A(87,88,89) 110.564 estimate D2E/DX2 ! ! A237 A(88,89,90) 106.3705 estimate D2E/DX2 ! ! A238 A(88,89,92) 124.9524 estimate D2E/DX2 ! ! A239 A(90,89,92) 128.6758 estimate D2E/DX2 ! ! A240 A(89,90,91) 106.182 estimate D2E/DX2 ! ! A241 A(89,90,93) 130.7756 estimate D2E/DX2 ! ! A242 A(91,90,93) 123.0217 estimate D2E/DX2 ! ! A243 A(56,91,87) 125.2493 estimate D2E/DX2 ! ! A244 A(56,91,90) 123.437 estimate D2E/DX2 ! ! A245 A(87,91,90) 111.3126 estimate D2E/DX2 ! ! A246 A(89,92,98) 111.8472 estimate D2E/DX2 ! ! A247 A(89,92,99) 111.4479 estimate D2E/DX2 ! ! A248 A(89,92,100) 111.0482 estimate D2E/DX2 ! ! A249 A(98,92,99) 107.4043 estimate D2E/DX2 ! ! A250 A(98,92,100) 107.5481 estimate D2E/DX2 ! ! A251 A(99,92,100) 107.319 estimate D2E/DX2 ! ! A252 A(90,93,94) 110.5924 estimate D2E/DX2 ! ! A253 A(90,93,120) 110.7156 estimate D2E/DX2 ! ! A254 A(90,93,121) 110.4208 estimate D2E/DX2 ! ! A255 A(94,93,120) 107.3613 estimate D2E/DX2 ! ! A256 A(94,93,121) 109.8242 estimate D2E/DX2 ! ! A257 A(120,93,121) 107.839 estimate D2E/DX2 ! ! A258 A(93,94,95) 111.6621 estimate D2E/DX2 ! ! A259 A(93,94,110) 111.9068 estimate D2E/DX2 ! ! A260 A(93,94,111) 112.3992 estimate D2E/DX2 ! ! A261 A(95,94,110) 110.1035 estimate D2E/DX2 ! ! A262 A(95,94,111) 103.8659 estimate D2E/DX2 ! ! A263 A(110,94,111) 106.4981 estimate D2E/DX2 ! ! A264 A(94,95,96) 110.931 estimate D2E/DX2 ! ! A265 A(94,95,97) 115.8465 estimate D2E/DX2 ! ! A266 A(96,95,97) 133.1585 estimate D2E/DX2 ! ! A267 A(1,130,131) 122.6614 estimate D2E/DX2 ! ! A268 A(1,130,132) 114.3366 estimate D2E/DX2 ! ! A269 A(131,130,132) 122.9113 estimate D2E/DX2 ! ! A270 A(130,132,133) 108.3312 estimate D2E/DX2 ! ! A271 A(130,132,134) 112.3815 estimate D2E/DX2 ! ! A272 A(130,132,135) 110.644 estimate D2E/DX2 ! ! A273 A(133,132,134) 108.3823 estimate D2E/DX2 ! ! A274 A(133,132,135) 107.0857 estimate D2E/DX2 ! ! A275 A(134,132,135) 109.8356 estimate D2E/DX2 ! ! A276 A(16,136,137) 119.8979 estimate D2E/DX2 ! ! A277 A(16,136,138) 119.2015 estimate D2E/DX2 ! ! A278 A(137,136,138) 120.5041 estimate D2E/DX2 ! ! A279 A(18,139,140) 121.3053 estimate D2E/DX2 ! ! A280 A(18,139,141) 116.0912 estimate D2E/DX2 ! ! A281 A(140,139,141) 122.5937 estimate D2E/DX2 ! ! A282 A(139,141,142) 108.8272 estimate D2E/DX2 ! ! A283 A(139,141,143) 113.5907 estimate D2E/DX2 ! ! A284 A(139,141,144) 108.8927 estimate D2E/DX2 ! ! A285 A(142,141,143) 109.0089 estimate D2E/DX2 ! ! A286 A(142,141,144) 107.2346 estimate D2E/DX2 ! ! A287 A(143,141,144) 109.0948 estimate D2E/DX2 ! ! A288 A(26,145,146) 120.5209 estimate D2E/DX2 ! ! A289 A(26,145,147) 119.9168 estimate D2E/DX2 ! ! A290 A(146,145,147) 119.4652 estimate D2E/DX2 ! ! A291 A(28,148,149) 121.0614 estimate D2E/DX2 ! ! A292 A(28,148,150) 115.5092 estimate D2E/DX2 ! ! A293 A(149,148,150) 123.429 estimate D2E/DX2 ! ! A294 A(148,150,151) 112.534 estimate D2E/DX2 ! ! A295 A(148,150,152) 109.6855 estimate D2E/DX2 ! ! A296 A(148,150,153) 108.5446 estimate D2E/DX2 ! ! A297 A(151,150,152) 107.9309 estimate D2E/DX2 ! ! A298 A(151,150,153) 109.6794 estimate D2E/DX2 ! ! A299 A(152,150,153) 108.3871 estimate D2E/DX2 ! ! A300 A(53,154,155) 117.1915 estimate D2E/DX2 ! ! A301 A(53,154,156) 115.907 estimate D2E/DX2 ! ! A302 A(155,154,156) 116.3583 estimate D2E/DX2 ! ! A303 L(11,55,50,60,-1) 180.9187 estimate D2E/DX2 ! ! A304 L(60,55,79,11,-1) 179.171 estimate D2E/DX2 ! ! A305 L(71,55,87,11,-1) 179.4569 estimate D2E/DX2 ! ! A306 L(11,55,50,60,-2) 182.9162 estimate D2E/DX2 ! ! A307 L(60,55,79,11,-2) 180.5324 estimate D2E/DX2 ! ! A308 L(71,55,87,11,-2) 180.0929 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -133.6457 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -12.6466 estimate D2E/DX2 ! ! D3 D(2,1,3,16) 111.4493 estimate D2E/DX2 ! ! D4 D(130,1,3,4) 18.9257 estimate D2E/DX2 ! ! D5 D(130,1,3,5) 139.9247 estimate D2E/DX2 ! ! D6 D(130,1,3,16) -95.9793 estimate D2E/DX2 ! ! D7 D(2,1,130,131) 157.4965 estimate D2E/DX2 ! ! D8 D(2,1,130,132) -25.8757 estimate D2E/DX2 ! ! D9 D(3,1,130,131) 4.6841 estimate D2E/DX2 ! ! D10 D(3,1,130,132) -178.6881 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 37.4139 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 154.2902 estimate D2E/DX2 ! ! D13 D(1,3,5,8) -81.8628 estimate D2E/DX2 ! ! D14 D(4,3,5,6) 156.8018 estimate D2E/DX2 ! ! D15 D(4,3,5,7) -86.3219 estimate D2E/DX2 ! ! D16 D(4,3,5,8) 37.5251 estimate D2E/DX2 ! ! D17 D(16,3,5,6) -90.0629 estimate D2E/DX2 ! ! D18 D(16,3,5,7) 26.8133 estimate D2E/DX2 ! ! D19 D(16,3,5,8) 150.6604 estimate D2E/DX2 ! ! D20 D(1,3,16,17) 177.3491 estimate D2E/DX2 ! ! D21 D(1,3,16,136) -3.0199 estimate D2E/DX2 ! ! D22 D(4,3,16,17) 60.3078 estimate D2E/DX2 ! ! D23 D(4,3,16,136) -120.0613 estimate D2E/DX2 ! ! D24 D(5,3,16,17) -57.0232 estimate D2E/DX2 ! ! D25 D(5,3,16,136) 122.6077 estimate D2E/DX2 ! ! D26 D(3,5,8,9) 59.4408 estimate D2E/DX2 ! ! D27 D(3,5,8,10) 178.6848 estimate D2E/DX2 ! ! D28 D(3,5,8,11) -58.7009 estimate D2E/DX2 ! ! D29 D(6,5,8,9) -61.4112 estimate D2E/DX2 ! ! D30 D(6,5,8,10) 57.8328 estimate D2E/DX2 ! ! D31 D(6,5,8,11) -179.5528 estimate D2E/DX2 ! ! D32 D(7,5,8,9) -177.7858 estimate D2E/DX2 ! ! D33 D(7,5,8,10) -58.5418 estimate D2E/DX2 ! ! D34 D(7,5,8,11) 64.0726 estimate D2E/DX2 ! ! D35 D(5,8,11,12) -56.1452 estimate D2E/DX2 ! ! D36 D(5,8,11,55) -175.5487 estimate D2E/DX2 ! ! D37 D(9,8,11,12) -177.1492 estimate D2E/DX2 ! ! D38 D(9,8,11,55) 63.4473 estimate D2E/DX2 ! ! D39 D(10,8,11,12) 67.7081 estimate D2E/DX2 ! ! D40 D(10,8,11,55) -51.6954 estimate D2E/DX2 ! ! D41 D(8,11,12,13) 66.3685 estimate D2E/DX2 ! ! D42 D(8,11,12,14) -175.3697 estimate D2E/DX2 ! ! D43 D(8,11,12,15) -55.9635 estimate D2E/DX2 ! ! D44 D(55,11,12,13) -176.2913 estimate D2E/DX2 ! ! D45 D(55,11,12,14) -58.0295 estimate D2E/DX2 ! ! D46 D(55,11,12,15) 61.3767 estimate D2E/DX2 ! ! D47 D(8,11,55,60) -18.1877 estimate D2E/DX2 ! ! D48 D(8,11,55,71) 71.9412 estimate D2E/DX2 ! ! D49 D(8,11,55,79) 161.2799 estimate D2E/DX2 ! ! D50 D(8,11,55,87) -108.1517 estimate D2E/DX2 ! ! D51 D(12,11,55,60) -129.8128 estimate D2E/DX2 ! ! D52 D(12,11,55,71) -39.6839 estimate D2E/DX2 ! ! D53 D(12,11,55,79) 49.6548 estimate D2E/DX2 ! ! D54 D(12,11,55,87) 140.2232 estimate D2E/DX2 ! ! D55 D(3,16,136,137) 2.8444 estimate D2E/DX2 ! ! D56 D(3,16,136,138) 175.6552 estimate D2E/DX2 ! ! D57 D(17,16,136,137) -177.54 estimate D2E/DX2 ! ! D58 D(17,16,136,138) -4.7292 estimate D2E/DX2 ! ! D59 D(19,18,20,21) -103.592 estimate D2E/DX2 ! ! D60 D(19,18,20,22) 18.2792 estimate D2E/DX2 ! ! D61 D(19,18,20,26) 139.4495 estimate D2E/DX2 ! ! D62 D(139,18,20,21) 44.0133 estimate D2E/DX2 ! ! D63 D(139,18,20,22) 165.8845 estimate D2E/DX2 ! ! D64 D(139,18,20,26) -72.9451 estimate D2E/DX2 ! ! D65 D(19,18,139,140) 159.1115 estimate D2E/DX2 ! ! D66 D(19,18,139,141) -21.9975 estimate D2E/DX2 ! ! D67 D(20,18,139,140) 11.9033 estimate D2E/DX2 ! ! D68 D(20,18,139,141) -169.2056 estimate D2E/DX2 ! ! D69 D(18,20,22,23) 57.1748 estimate D2E/DX2 ! ! D70 D(18,20,22,24) 174.9796 estimate D2E/DX2 ! ! D71 D(18,20,22,25) -62.139 estimate D2E/DX2 ! ! D72 D(21,20,22,23) 179.0917 estimate D2E/DX2 ! ! D73 D(21,20,22,24) -63.1036 estimate D2E/DX2 ! ! D74 D(21,20,22,25) 59.7779 estimate D2E/DX2 ! ! D75 D(26,20,22,23) -67.1003 estimate D2E/DX2 ! ! D76 D(26,20,22,24) 50.7044 estimate D2E/DX2 ! ! D77 D(26,20,22,25) 173.5859 estimate D2E/DX2 ! ! D78 D(18,20,26,27) 147.9361 estimate D2E/DX2 ! ! D79 D(18,20,26,145) -37.3459 estimate D2E/DX2 ! ! D80 D(21,20,26,27) 27.9589 estimate D2E/DX2 ! ! D81 D(21,20,26,145) -157.3232 estimate D2E/DX2 ! ! D82 D(22,20,26,27) -89.2219 estimate D2E/DX2 ! ! D83 D(22,20,26,145) 85.496 estimate D2E/DX2 ! ! D84 D(20,22,25,77) -76.1219 estimate D2E/DX2 ! ! D85 D(23,22,25,77) 162.151 estimate D2E/DX2 ! ! D86 D(24,22,25,77) 46.9551 estimate D2E/DX2 ! ! D87 D(22,25,77,74) -55.0768 estimate D2E/DX2 ! ! D88 D(22,25,77,78) 178.9187 estimate D2E/DX2 ! ! D89 D(22,25,77,129) 64.8624 estimate D2E/DX2 ! ! D90 D(20,26,145,146) -167.8625 estimate D2E/DX2 ! ! D91 D(20,26,145,147) 8.5359 estimate D2E/DX2 ! ! D92 D(27,26,145,146) 6.5347 estimate D2E/DX2 ! ! D93 D(27,26,145,147) -177.0669 estimate D2E/DX2 ! ! D94 D(29,28,30,31) -103.8645 estimate D2E/DX2 ! ! D95 D(29,28,30,32) 19.0237 estimate D2E/DX2 ! ! D96 D(29,28,30,36) 139.7141 estimate D2E/DX2 ! ! D97 D(148,28,30,31) 55.6271 estimate D2E/DX2 ! ! D98 D(148,28,30,32) 178.5153 estimate D2E/DX2 ! ! D99 D(148,28,30,36) -60.7943 estimate D2E/DX2 ! ! D100 D(29,28,148,149) 171.6161 estimate D2E/DX2 ! ! D101 D(29,28,148,150) -8.1778 estimate D2E/DX2 ! ! D102 D(30,28,148,149) 12.5411 estimate D2E/DX2 ! ! D103 D(30,28,148,150) -167.2528 estimate D2E/DX2 ! ! D104 D(28,30,32,33) 64.4897 estimate D2E/DX2 ! ! D105 D(28,30,32,34) -177.0894 estimate D2E/DX2 ! ! D106 D(28,30,32,35) -55.306 estimate D2E/DX2 ! ! D107 D(31,30,32,33) -172.4769 estimate D2E/DX2 ! ! D108 D(31,30,32,34) -54.056 estimate D2E/DX2 ! ! D109 D(31,30,32,35) 67.7274 estimate D2E/DX2 ! ! D110 D(36,30,32,33) -58.314 estimate D2E/DX2 ! ! D111 D(36,30,32,34) 60.1069 estimate D2E/DX2 ! ! D112 D(36,30,32,35) -178.1097 estimate D2E/DX2 ! ! D113 D(28,30,36,37) 139.7943 estimate D2E/DX2 ! ! D114 D(28,30,36,38) -43.7535 estimate D2E/DX2 ! ! D115 D(31,30,36,37) 19.9173 estimate D2E/DX2 ! ! D116 D(31,30,36,38) -163.6305 estimate D2E/DX2 ! ! D117 D(32,30,36,37) -97.849 estimate D2E/DX2 ! ! D118 D(32,30,36,38) 78.6032 estimate D2E/DX2 ! ! D119 D(30,32,35,85) 162.299 estimate D2E/DX2 ! ! D120 D(33,32,35,85) 41.6155 estimate D2E/DX2 ! ! D121 D(34,32,35,85) -76.9089 estimate D2E/DX2 ! ! D122 D(32,35,85,82) -49.3998 estimate D2E/DX2 ! ! D123 D(32,35,85,86) -176.6499 estimate D2E/DX2 ! ! D124 D(32,35,85,128) 69.5164 estimate D2E/DX2 ! ! D125 D(30,36,38,39) 14.2775 estimate D2E/DX2 ! ! D126 D(30,36,38,40) 171.4071 estimate D2E/DX2 ! ! D127 D(37,36,38,39) -169.361 estimate D2E/DX2 ! ! D128 D(37,36,38,40) -12.2313 estimate D2E/DX2 ! ! D129 D(36,38,40,41) 36.1616 estimate D2E/DX2 ! ! D130 D(36,38,40,42) 157.6647 estimate D2E/DX2 ! ! D131 D(36,38,40,53) -80.5959 estimate D2E/DX2 ! ! D132 D(39,38,40,41) -165.8831 estimate D2E/DX2 ! ! D133 D(39,38,40,42) -44.3799 estimate D2E/DX2 ! ! D134 D(39,38,40,53) 77.3595 estimate D2E/DX2 ! ! D135 D(38,40,42,43) 68.3425 estimate D2E/DX2 ! ! D136 D(38,40,42,44) -177.2985 estimate D2E/DX2 ! ! D137 D(38,40,42,45) -53.6091 estimate D2E/DX2 ! ! D138 D(41,40,42,43) -172.4948 estimate D2E/DX2 ! ! D139 D(41,40,42,44) -58.1358 estimate D2E/DX2 ! ! D140 D(41,40,42,45) 65.5536 estimate D2E/DX2 ! ! D141 D(53,40,42,43) -50.804 estimate D2E/DX2 ! ! D142 D(53,40,42,44) 63.555 estimate D2E/DX2 ! ! D143 D(53,40,42,45) -172.7556 estimate D2E/DX2 ! ! D144 D(38,40,53,54) -91.8718 estimate D2E/DX2 ! ! D145 D(38,40,53,154) 86.1042 estimate D2E/DX2 ! ! D146 D(41,40,53,54) 153.1802 estimate D2E/DX2 ! ! D147 D(41,40,53,154) -28.8438 estimate D2E/DX2 ! ! D148 D(42,40,53,54) 30.7033 estimate D2E/DX2 ! ! D149 D(42,40,53,154) -151.3207 estimate D2E/DX2 ! ! D150 D(40,42,45,46) -86.782 estimate D2E/DX2 ! ! D151 D(40,42,45,51) 93.7339 estimate D2E/DX2 ! ! D152 D(43,42,45,46) 151.4672 estimate D2E/DX2 ! ! D153 D(43,42,45,51) -28.0169 estimate D2E/DX2 ! ! D154 D(44,42,45,46) 35.5301 estimate D2E/DX2 ! ! D155 D(44,42,45,51) -143.954 estimate D2E/DX2 ! ! D156 D(42,45,46,47) -0.2719 estimate D2E/DX2 ! ! D157 D(42,45,46,48) -179.3128 estimate D2E/DX2 ! ! D158 D(51,45,46,47) 179.3281 estimate D2E/DX2 ! ! D159 D(51,45,46,48) 0.2873 estimate D2E/DX2 ! ! D160 D(42,45,51,50) 179.3316 estimate D2E/DX2 ! ! D161 D(42,45,51,52) -1.7883 estimate D2E/DX2 ! ! D162 D(46,45,51,50) -0.2265 estimate D2E/DX2 ! ! D163 D(46,45,51,52) 178.6536 estimate D2E/DX2 ! ! D164 D(45,46,48,49) 178.8853 estimate D2E/DX2 ! ! D165 D(45,46,48,50) -0.2534 estimate D2E/DX2 ! ! D166 D(47,46,48,49) -0.1657 estimate D2E/DX2 ! ! D167 D(47,46,48,50) -179.3044 estimate D2E/DX2 ! ! D168 D(46,48,50,51) 0.1069 estimate D2E/DX2 ! ! D169 D(46,48,50,55) 179.3037 estimate D2E/DX2 ! ! D170 D(49,48,50,51) -179.0116 estimate D2E/DX2 ! ! D171 D(49,48,50,55) 0.1852 estimate D2E/DX2 ! ! D172 D(48,50,51,45) 0.0807 estimate D2E/DX2 ! ! D173 D(48,50,51,52) -178.8671 estimate D2E/DX2 ! ! D174 D(55,50,51,45) -179.0898 estimate D2E/DX2 ! ! D175 D(55,50,51,52) 1.9625 estimate D2E/DX2 ! ! D176 D(48,50,55,60) -45.5605 estimate D2E/DX2 ! ! D177 D(48,50,55,71) -135.6858 estimate D2E/DX2 ! ! D178 D(48,50,55,79) 134.9289 estimate D2E/DX2 ! ! D179 D(48,50,55,87) 44.4156 estimate D2E/DX2 ! ! D180 D(51,50,55,60) 133.4603 estimate D2E/DX2 ! ! D181 D(51,50,55,71) 43.335 estimate D2E/DX2 ! ! D182 D(51,50,55,79) -46.0502 estimate D2E/DX2 ! ! D183 D(51,50,55,87) -136.5635 estimate D2E/DX2 ! ! D184 D(40,53,154,155) -18.2048 estimate D2E/DX2 ! ! D185 D(40,53,154,156) -161.7619 estimate D2E/DX2 ! ! D186 D(54,53,154,155) 159.7383 estimate D2E/DX2 ! ! D187 D(54,53,154,156) 16.1811 estimate D2E/DX2 ! ! D188 D(11,55,60,61) -78.25 estimate D2E/DX2 ! ! D189 D(11,55,60,64) 96.7025 estimate D2E/DX2 ! ! D190 D(50,55,60,61) 98.8338 estimate D2E/DX2 ! ! D191 D(50,55,60,64) -86.2137 estimate D2E/DX2 ! ! D192 D(71,55,60,61) -171.5497 estimate D2E/DX2 ! ! D193 D(71,55,60,64) 3.4028 estimate D2E/DX2 ! ! D194 D(87,55,60,61) 7.9072 estimate D2E/DX2 ! ! D195 D(87,55,60,64) -177.1403 estimate D2E/DX2 ! ! D196 D(61,60,79,80) -170.9612 estimate D2E/DX2 ! ! D197 D(61,60,79,83) 13.1162 estimate D2E/DX2 ! ! D198 D(64,60,79,80) 3.2959 estimate D2E/DX2 ! ! D199 D(64,60,79,83) -172.6267 estimate D2E/DX2 ! ! D200 D(11,55,71,72) -94.9495 estimate D2E/DX2 ! ! D201 D(11,55,71,75) 87.2933 estimate D2E/DX2 ! ! D202 D(50,55,71,72) 85.9759 estimate D2E/DX2 ! ! D203 D(50,55,71,75) -91.7813 estimate D2E/DX2 ! ! D204 D(60,55,71,72) -4.9974 estimate D2E/DX2 ! ! D205 D(60,55,71,75) 177.2454 estimate D2E/DX2 ! ! D206 D(79,55,71,72) 175.8609 estimate D2E/DX2 ! ! D207 D(79,55,71,75) -1.8962 estimate D2E/DX2 ! ! D208 D(72,71,87,88) 173.2052 estimate D2E/DX2 ! ! D209 D(72,71,87,91) -9.1157 estimate D2E/DX2 ! ! D210 D(75,71,87,88) -4.9513 estimate D2E/DX2 ! ! D211 D(75,71,87,91) 172.7277 estimate D2E/DX2 ! ! D212 D(11,55,79,80) -93.3796 estimate D2E/DX2 ! ! D213 D(11,55,79,83) 91.3249 estimate D2E/DX2 ! ! D214 D(50,55,79,80) 89.5446 estimate D2E/DX2 ! ! D215 D(50,55,79,83) -85.7509 estimate D2E/DX2 ! ! D216 D(71,55,79,80) -0.071 estimate D2E/DX2 ! ! D217 D(71,55,79,83) -175.3665 estimate D2E/DX2 ! ! D218 D(87,55,79,80) -179.5293 estimate D2E/DX2 ! ! D219 D(87,55,79,83) 5.1753 estimate D2E/DX2 ! ! D220 D(11,55,87,88) -92.2461 estimate D2E/DX2 ! ! D221 D(11,55,87,91) 85.8538 estimate D2E/DX2 ! ! D222 D(50,55,87,88) 86.8331 estimate D2E/DX2 ! ! D223 D(50,55,87,91) -95.067 estimate D2E/DX2 ! ! D224 D(60,55,87,88) 177.8067 estimate D2E/DX2 ! ! D225 D(60,55,87,91) -4.0934 estimate D2E/DX2 ! ! D226 D(79,55,87,88) -3.0561 estimate D2E/DX2 ! ! D227 D(79,55,87,91) 175.0438 estimate D2E/DX2 ! ! D228 D(91,56,61,60) 2.2415 estimate D2E/DX2 ! ! D229 D(91,56,61,62) -179.8829 estimate D2E/DX2 ! ! D230 D(127,56,61,60) -177.5851 estimate D2E/DX2 ! ! D231 D(127,56,61,62) 0.2905 estimate D2E/DX2 ! ! D232 D(61,56,91,87) 2.0579 estimate D2E/DX2 ! ! D233 D(61,56,91,90) -177.5104 estimate D2E/DX2 ! ! D234 D(127,56,91,87) -178.1136 estimate D2E/DX2 ! ! D235 D(127,56,91,90) 2.318 estimate D2E/DX2 ! ! D236 D(72,57,64,60) -5.0136 estimate D2E/DX2 ! ! D237 D(72,57,64,63) 170.3197 estimate D2E/DX2 ! ! D238 D(126,57,64,60) 178.8633 estimate D2E/DX2 ! ! D239 D(126,57,64,63) -5.8034 estimate D2E/DX2 ! ! D240 D(64,57,72,71) 3.115 estimate D2E/DX2 ! ! D241 D(64,57,72,73) -175.3055 estimate D2E/DX2 ! ! D242 D(126,57,72,71) 179.2005 estimate D2E/DX2 ! ! D243 D(126,57,72,73) 0.78 estimate D2E/DX2 ! ! D244 D(80,58,75,71) 1.4978 estimate D2E/DX2 ! ! D245 D(80,58,75,74) -175.7319 estimate D2E/DX2 ! ! D246 D(125,58,75,71) 178.918 estimate D2E/DX2 ! ! D247 D(125,58,75,74) 1.6883 estimate D2E/DX2 ! ! D248 D(75,58,80,79) -3.7026 estimate D2E/DX2 ! ! D249 D(75,58,80,81) 174.5883 estimate D2E/DX2 ! ! D250 D(125,58,80,79) 178.8519 estimate D2E/DX2 ! ! D251 D(125,58,80,81) -2.8573 estimate D2E/DX2 ! ! D252 D(88,59,83,79) 0.278 estimate D2E/DX2 ! ! D253 D(88,59,83,82) 179.5999 estimate D2E/DX2 ! ! D254 D(124,59,83,79) -177.5037 estimate D2E/DX2 ! ! D255 D(124,59,83,82) 1.8183 estimate D2E/DX2 ! ! D256 D(83,59,88,87) 2.0094 estimate D2E/DX2 ! ! D257 D(83,59,88,89) -177.2166 estimate D2E/DX2 ! ! D258 D(124,59,88,87) 179.8179 estimate D2E/DX2 ! ! D259 D(124,59,88,89) 0.5919 estimate D2E/DX2 ! ! D260 D(55,60,61,56) -8.3616 estimate D2E/DX2 ! ! D261 D(55,60,61,62) 173.4985 estimate D2E/DX2 ! ! D262 D(64,60,61,56) 175.7557 estimate D2E/DX2 ! ! D263 D(64,60,61,62) -2.3842 estimate D2E/DX2 ! ! D264 D(55,60,64,57) 0.5707 estimate D2E/DX2 ! ! D265 D(55,60,64,63) -175.2217 estimate D2E/DX2 ! ! D266 D(61,60,64,57) 176.3952 estimate D2E/DX2 ! ! D267 D(61,60,64,63) 0.6028 estimate D2E/DX2 ! ! D268 D(56,61,62,63) -174.7755 estimate D2E/DX2 ! ! D269 D(56,61,62,66) 11.7551 estimate D2E/DX2 ! ! D270 D(60,61,62,63) 3.3476 estimate D2E/DX2 ! ! D271 D(60,61,62,66) -170.1218 estimate D2E/DX2 ! ! D272 D(61,62,63,64) -2.773 estimate D2E/DX2 ! ! D273 D(61,62,63,65) -179.6433 estimate D2E/DX2 ! ! D274 D(66,62,63,64) 170.3124 estimate D2E/DX2 ! ! D275 D(66,62,63,65) -6.5579 estimate D2E/DX2 ! ! D276 D(61,62,66,67) 73.5087 estimate D2E/DX2 ! ! D277 D(61,62,66,122) -165.9651 estimate D2E/DX2 ! ! D278 D(61,62,66,123) -46.7135 estimate D2E/DX2 ! ! D279 D(63,62,66,67) -98.3997 estimate D2E/DX2 ! ! D280 D(63,62,66,122) 22.1265 estimate D2E/DX2 ! ! D281 D(63,62,66,123) 141.3781 estimate D2E/DX2 ! ! D282 D(62,63,64,57) -174.3691 estimate D2E/DX2 ! ! D283 D(62,63,64,60) 1.479 estimate D2E/DX2 ! ! D284 D(65,63,64,57) 2.6978 estimate D2E/DX2 ! ! D285 D(65,63,64,60) 178.5459 estimate D2E/DX2 ! ! D286 D(62,63,65,107) 104.3962 estimate D2E/DX2 ! ! D287 D(62,63,65,108) -134.1924 estimate D2E/DX2 ! ! D288 D(62,63,65,109) -13.1694 estimate D2E/DX2 ! ! D289 D(64,63,65,107) -71.9615 estimate D2E/DX2 ! ! D290 D(64,63,65,108) 49.4499 estimate D2E/DX2 ! ! D291 D(64,63,65,109) 170.4729 estimate D2E/DX2 ! ! D292 D(62,66,67,68) 60.2694 estimate D2E/DX2 ! ! D293 D(62,66,67,118) -179.1395 estimate D2E/DX2 ! ! D294 D(62,66,67,119) -63.1785 estimate D2E/DX2 ! ! D295 D(122,66,67,68) -60.7419 estimate D2E/DX2 ! ! D296 D(122,66,67,118) 59.8492 estimate D2E/DX2 ! ! D297 D(122,66,67,119) 175.8102 estimate D2E/DX2 ! ! D298 D(123,66,67,68) -177.3581 estimate D2E/DX2 ! ! D299 D(123,66,67,118) -56.767 estimate D2E/DX2 ! ! D300 D(123,66,67,119) 59.194 estimate D2E/DX2 ! ! D301 D(66,67,68,69) 36.0568 estimate D2E/DX2 ! ! D302 D(66,67,68,70) -144.7353 estimate D2E/DX2 ! ! D303 D(118,67,68,69) -84.4302 estimate D2E/DX2 ! ! D304 D(118,67,68,70) 94.7777 estimate D2E/DX2 ! ! D305 D(119,67,68,69) 159.8103 estimate D2E/DX2 ! ! D306 D(119,67,68,70) -20.9818 estimate D2E/DX2 ! ! D307 D(55,71,72,57) 2.8465 estimate D2E/DX2 ! ! D308 D(55,71,72,73) -178.5451 estimate D2E/DX2 ! ! D309 D(75,71,72,57) -178.9877 estimate D2E/DX2 ! ! D310 D(75,71,72,73) -0.3793 estimate D2E/DX2 ! ! D311 D(55,71,75,58) 1.5438 estimate D2E/DX2 ! ! D312 D(55,71,75,74) 179.1003 estimate D2E/DX2 ! ! D313 D(72,71,75,58) -176.5669 estimate D2E/DX2 ! ! D314 D(72,71,75,74) 0.9897 estimate D2E/DX2 ! ! D315 D(57,72,73,74) 178.2162 estimate D2E/DX2 ! ! D316 D(57,72,73,76) -0.9136 estimate D2E/DX2 ! ! D317 D(71,72,73,74) -0.3975 estimate D2E/DX2 ! ! D318 D(71,72,73,76) -179.5273 estimate D2E/DX2 ! ! D319 D(72,73,74,75) 0.9393 estimate D2E/DX2 ! ! D320 D(72,73,74,77) -177.7063 estimate D2E/DX2 ! ! D321 D(76,73,74,75) -179.9925 estimate D2E/DX2 ! ! D322 D(76,73,74,77) 1.3619 estimate D2E/DX2 ! ! D323 D(72,73,76,104) -40.6862 estimate D2E/DX2 ! ! D324 D(72,73,76,105) 78.6139 estimate D2E/DX2 ! ! D325 D(72,73,76,106) -160.6236 estimate D2E/DX2 ! ! D326 D(74,73,76,104) 140.3979 estimate D2E/DX2 ! ! D327 D(74,73,76,105) -100.302 estimate D2E/DX2 ! ! D328 D(74,73,76,106) 20.4605 estimate D2E/DX2 ! ! D329 D(73,74,75,58) 176.2749 estimate D2E/DX2 ! ! D330 D(73,74,75,71) -1.2566 estimate D2E/DX2 ! ! D331 D(77,74,75,58) -5.0059 estimate D2E/DX2 ! ! D332 D(77,74,75,71) 177.4626 estimate D2E/DX2 ! ! D333 D(73,74,77,25) -62.0733 estimate D2E/DX2 ! ! D334 D(73,74,77,78) 60.0825 estimate D2E/DX2 ! ! D335 D(73,74,77,129) -179.9428 estimate D2E/DX2 ! ! D336 D(75,74,77,25) 119.5149 estimate D2E/DX2 ! ! D337 D(75,74,77,78) -118.3292 estimate D2E/DX2 ! ! D338 D(75,74,77,129) 1.6454 estimate D2E/DX2 ! ! D339 D(25,77,78,115) 63.9583 estimate D2E/DX2 ! ! D340 D(25,77,78,116) -176.4714 estimate D2E/DX2 ! ! D341 D(25,77,78,117) -57.055 estimate D2E/DX2 ! ! D342 D(74,77,78,115) -61.9332 estimate D2E/DX2 ! ! D343 D(74,77,78,116) 57.6371 estimate D2E/DX2 ! ! D344 D(74,77,78,117) 177.0535 estimate D2E/DX2 ! ! D345 D(129,77,78,115) 176.9447 estimate D2E/DX2 ! ! D346 D(129,77,78,116) -63.485 estimate D2E/DX2 ! ! D347 D(129,77,78,117) 55.9315 estimate D2E/DX2 ! ! D348 D(55,79,80,58) 2.6082 estimate D2E/DX2 ! ! D349 D(55,79,80,81) -175.8756 estimate D2E/DX2 ! ! D350 D(83,79,80,58) 178.7218 estimate D2E/DX2 ! ! D351 D(83,79,80,81) 0.238 estimate D2E/DX2 ! ! D352 D(55,79,83,59) -4.6946 estimate D2E/DX2 ! ! D353 D(55,79,83,82) 175.9062 estimate D2E/DX2 ! ! D354 D(80,79,83,59) 179.2273 estimate D2E/DX2 ! ! D355 D(80,79,83,82) -0.1719 estimate D2E/DX2 ! ! D356 D(58,80,81,82) -178.7285 estimate D2E/DX2 ! ! D357 D(58,80,81,84) -1.3222 estimate D2E/DX2 ! ! D358 D(79,80,81,82) -0.2172 estimate D2E/DX2 ! ! D359 D(79,80,81,84) 177.189 estimate D2E/DX2 ! ! D360 D(80,81,82,83) 0.1033 estimate D2E/DX2 ! ! D361 D(80,81,82,85) 178.4324 estimate D2E/DX2 ! ! D362 D(84,81,82,83) -177.0805 estimate D2E/DX2 ! ! D363 D(84,81,82,85) 1.2487 estimate D2E/DX2 ! ! D364 D(80,81,84,101) -54.306 estimate D2E/DX2 ! ! D365 D(80,81,84,102) 65.2615 estimate D2E/DX2 ! ! D366 D(80,81,84,103) -173.9282 estimate D2E/DX2 ! ! D367 D(82,81,84,101) 122.4385 estimate D2E/DX2 ! ! D368 D(82,81,84,102) -117.994 estimate D2E/DX2 ! ! D369 D(82,81,84,103) 2.8162 estimate D2E/DX2 ! ! D370 D(81,82,83,59) -179.3586 estimate D2E/DX2 ! ! D371 D(81,82,83,79) 0.0397 estimate D2E/DX2 ! ! D372 D(85,82,83,59) 2.1975 estimate D2E/DX2 ! ! D373 D(85,82,83,79) -178.4042 estimate D2E/DX2 ! ! D374 D(81,82,85,35) -62.4657 estimate D2E/DX2 ! ! D375 D(81,82,85,86) 61.0939 estimate D2E/DX2 ! ! D376 D(81,82,85,128) -179.0005 estimate D2E/DX2 ! ! D377 D(83,82,85,35) 115.5903 estimate D2E/DX2 ! ! D378 D(83,82,85,86) -120.85 estimate D2E/DX2 ! ! D379 D(83,82,85,128) -0.9445 estimate D2E/DX2 ! ! D380 D(35,85,86,112) 65.2278 estimate D2E/DX2 ! ! D381 D(35,85,86,113) -174.9356 estimate D2E/DX2 ! ! D382 D(35,85,86,114) -55.7099 estimate D2E/DX2 ! ! D383 D(82,85,86,112) -61.5402 estimate D2E/DX2 ! ! D384 D(82,85,86,113) 58.2964 estimate D2E/DX2 ! ! D385 D(82,85,86,114) 177.5221 estimate D2E/DX2 ! ! D386 D(128,85,86,112) 177.5318 estimate D2E/DX2 ! ! D387 D(128,85,86,113) -62.6316 estimate D2E/DX2 ! ! D388 D(128,85,86,114) 56.5941 estimate D2E/DX2 ! ! D389 D(55,87,88,59) 0.3738 estimate D2E/DX2 ! ! D390 D(55,87,88,89) 179.6959 estimate D2E/DX2 ! ! D391 D(91,87,88,59) -178.0716 estimate D2E/DX2 ! ! D392 D(91,87,88,89) 1.2506 estimate D2E/DX2 ! ! D393 D(55,87,91,56) 0.2202 estimate D2E/DX2 ! ! D394 D(55,87,91,90) 179.8336 estimate D2E/DX2 ! ! D395 D(88,87,91,56) 178.6343 estimate D2E/DX2 ! ! D396 D(88,87,91,90) -1.7523 estimate D2E/DX2 ! ! D397 D(59,88,89,90) 179.0862 estimate D2E/DX2 ! ! D398 D(59,88,89,92) -0.5309 estimate D2E/DX2 ! ! D399 D(87,88,89,90) -0.2326 estimate D2E/DX2 ! ! D400 D(87,88,89,92) -179.8497 estimate D2E/DX2 ! ! D401 D(88,89,90,91) -0.7881 estimate D2E/DX2 ! ! D402 D(88,89,90,93) -179.1363 estimate D2E/DX2 ! ! D403 D(92,89,90,91) 178.8099 estimate D2E/DX2 ! ! D404 D(92,89,90,93) 0.4618 estimate D2E/DX2 ! ! D405 D(88,89,92,98) -55.6371 estimate D2E/DX2 ! ! D406 D(88,89,92,99) 64.6109 estimate D2E/DX2 ! ! D407 D(88,89,92,100) -175.7926 estimate D2E/DX2 ! ! D408 D(90,89,92,98) 124.8335 estimate D2E/DX2 ! ! D409 D(90,89,92,99) -114.9186 estimate D2E/DX2 ! ! D410 D(90,89,92,100) 4.678 estimate D2E/DX2 ! ! D411 D(89,90,91,56) -178.7171 estimate D2E/DX2 ! ! D412 D(89,90,91,87) 1.6613 estimate D2E/DX2 ! ! D413 D(93,90,91,56) -0.2089 estimate D2E/DX2 ! ! D414 D(93,90,91,87) -179.8306 estimate D2E/DX2 ! ! D415 D(89,90,93,94) 104.5965 estimate D2E/DX2 ! ! D416 D(89,90,93,120) -136.5294 estimate D2E/DX2 ! ! D417 D(89,90,93,121) -17.1703 estimate D2E/DX2 ! ! D418 D(91,90,93,94) -73.5114 estimate D2E/DX2 ! ! D419 D(91,90,93,120) 45.3627 estimate D2E/DX2 ! ! D420 D(91,90,93,121) 164.7218 estimate D2E/DX2 ! ! D421 D(90,93,94,95) 128.7563 estimate D2E/DX2 ! ! D422 D(90,93,94,110) -107.3026 estimate D2E/DX2 ! ! D423 D(90,93,94,111) 12.4862 estimate D2E/DX2 ! ! D424 D(120,93,94,95) 7.8673 estimate D2E/DX2 ! ! D425 D(120,93,94,110) 131.8085 estimate D2E/DX2 ! ! D426 D(120,93,94,111) -108.4027 estimate D2E/DX2 ! ! D427 D(121,93,94,95) -109.1263 estimate D2E/DX2 ! ! D428 D(121,93,94,110) 14.8149 estimate D2E/DX2 ! ! D429 D(121,93,94,111) 134.6037 estimate D2E/DX2 ! ! D430 D(93,94,95,96) 149.9123 estimate D2E/DX2 ! ! D431 D(93,94,95,97) -32.6099 estimate D2E/DX2 ! ! D432 D(110,94,95,96) 24.9616 estimate D2E/DX2 ! ! D433 D(110,94,95,97) -157.5606 estimate D2E/DX2 ! ! D434 D(111,94,95,96) -88.7312 estimate D2E/DX2 ! ! D435 D(111,94,95,97) 88.7465 estimate D2E/DX2 ! ! D436 D(1,130,132,133) -100.8529 estimate D2E/DX2 ! ! D437 D(1,130,132,134) 18.8641 estimate D2E/DX2 ! ! D438 D(1,130,132,135) 142.0453 estimate D2E/DX2 ! ! D439 D(131,130,132,133) 75.7653 estimate D2E/DX2 ! ! D440 D(131,130,132,134) -164.5177 estimate D2E/DX2 ! ! D441 D(131,130,132,135) -41.3364 estimate D2E/DX2 ! ! D442 D(18,139,141,142) -123.7913 estimate D2E/DX2 ! ! D443 D(18,139,141,143) -2.1632 estimate D2E/DX2 ! ! D444 D(18,139,141,144) 119.6224 estimate D2E/DX2 ! ! D445 D(140,139,141,142) 55.0841 estimate D2E/DX2 ! ! D446 D(140,139,141,143) 176.7122 estimate D2E/DX2 ! ! D447 D(140,139,141,144) -61.5022 estimate D2E/DX2 ! ! D448 D(28,148,150,151) -45.1606 estimate D2E/DX2 ! ! D449 D(28,148,150,152) 75.0016 estimate D2E/DX2 ! ! D450 D(28,148,150,153) -166.7445 estimate D2E/DX2 ! ! D451 D(149,148,150,151) 135.051 estimate D2E/DX2 ! ! D452 D(149,148,150,152) -104.7869 estimate D2E/DX2 ! ! D453 D(149,148,150,153) 13.467 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 936 maximum allowed number of steps= 936. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 11:18:33 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.529625 -1.528909 2.311485 2 1 0 16.060156 -1.960355 1.545213 3 6 0 15.114814 -0.143779 2.139962 4 1 0 15.354042 0.389765 3.067837 5 6 0 15.829353 0.517601 0.944471 6 1 0 15.935151 -0.215067 0.134626 7 1 0 15.201075 1.329673 0.571429 8 6 0 17.235640 1.028323 1.253211 9 1 0 17.870408 0.206116 1.588214 10 1 0 17.692632 1.463278 0.359160 11 16 0 17.310376 2.276718 2.608475 12 6 0 16.154757 3.537106 1.970284 13 1 0 15.145629 3.116729 1.948618 14 1 0 16.183907 4.377062 2.666331 15 1 0 16.453143 3.878817 0.974984 16 6 0 13.594083 0.060112 1.979686 17 8 0 13.131094 1.194501 1.877432 18 7 0 20.893583 10.643641 0.247327 19 1 0 20.811595 10.743754 -0.758707 20 6 0 20.949680 9.278231 0.750661 21 1 0 19.985782 8.998712 1.186215 22 6 0 21.323815 8.295329 -0.375637 23 1 0 22.281192 8.583711 -0.823381 24 1 0 21.446379 7.294016 0.046313 25 16 0 20.134300 8.210393 -1.765540 26 6 0 21.967119 9.095415 1.892030 27 8 0 21.729173 8.259143 2.772111 28 7 0 21.489165 9.476925 6.050518 29 1 0 20.505069 9.576173 5.832257 30 6 0 21.868272 8.393473 6.946428 31 1 0 22.092403 8.780164 7.947009 32 6 0 20.763028 7.327824 7.019411 33 1 0 20.645194 6.858275 6.039068 34 1 0 21.068327 6.564116 7.740540 35 16 0 19.134903 8.041222 7.505032 36 6 0 23.169607 7.703262 6.488174 37 8 0 24.024723 7.354189 7.301919 38 7 0 23.257503 7.449247 5.153878 39 1 0 22.609036 7.897136 4.502992 40 6 0 24.516711 6.974085 4.590484 41 1 0 24.964814 6.312469 5.336954 42 6 0 24.317496 6.232854 3.254035 43 1 0 23.996864 6.957641 2.504243 44 1 0 25.298678 5.867830 2.923847 45 6 0 23.328751 5.109464 3.289250 46 7 0 23.645266 3.808723 3.649881 47 1 0 24.557868 3.471092 3.921197 48 6 0 22.523893 3.049744 3.558273 49 1 0 22.494913 1.991752 3.767073 50 7 0 21.499893 3.789273 3.163810 51 6 0 21.988480 5.070379 2.994933 52 1 0 21.360119 5.891432 2.691493 53 6 0 25.413632 8.220368 4.404925 54 8 0 25.439320 8.862194 3.351445 55 26 0 19.599323 3.117214 2.854142 56 6 0 20.343601 -0.111249 3.661638 57 6 0 20.478816 2.515323 -0.382578 58 6 0 18.594969 6.278915 1.980301 59 6 0 18.916099 3.812563 6.120456 60 7 0 20.288872 1.528460 1.845671 61 6 0 20.466681 0.235298 2.338821 62 6 0 20.843528 -0.683022 1.260630 63 6 0 20.962817 0.085782 0.137708 64 6 0 20.592342 1.445794 0.532470 65 6 0 21.319662 -0.322146 -1.258610 66 6 0 20.906054 -2.175924 1.394091 67 6 0 19.489328 -2.807155 1.450221 68 6 0 18.640547 -2.534841 0.202739 69 8 0 19.217120 -2.504775 -0.911054 70 8 0 17.390131 -2.365432 0.335983 71 7 0 19.517576 4.191327 1.115433 72 6 0 19.959819 3.765000 -0.120820 73 6 0 19.772593 4.808912 -1.123836 74 6 0 19.200187 5.869088 -0.467580 75 6 0 19.071458 5.453098 0.934635 76 6 0 20.138816 4.666947 -2.571167 77 6 0 18.745942 7.194829 -1.018234 78 6 0 17.656915 7.075778 -2.098157 79 7 0 18.871334 4.726684 3.856971 80 6 0 18.536874 5.953609 3.316281 81 6 0 18.139116 6.891679 4.369249 82 6 0 18.236652 6.203815 5.547123 83 6 0 18.697238 4.851167 5.190431 84 6 0 17.776341 8.324210 4.115992 85 6 0 17.984279 6.669564 6.956215 86 6 0 16.545409 7.145294 7.216534 87 7 0 19.660256 2.065369 4.550150 88 6 0 19.336651 2.535141 5.840015 89 6 0 19.494360 1.481411 6.819106 90 6 0 19.906408 0.374263 6.130719 91 6 0 19.976472 0.775752 4.707441 92 6 0 19.233611 1.627877 8.287705 93 6 0 20.211154 -1.003584 6.600050 94 6 0 19.057684 -1.981342 6.216991 95 6 0 19.610250 -3.280423 5.463869 96 8 0 18.884546 -4.268200 5.689366 97 8 0 20.617930 -3.107325 4.749220 98 1 0 19.816075 2.448217 8.726088 99 1 0 18.174376 1.833364 8.488704 100 1 0 19.495540 0.713247 8.826102 101 1 0 18.575324 8.842111 3.569585 102 1 0 16.862089 8.407227 3.513399 103 1 0 17.615805 8.867688 5.047909 104 1 0 21.094002 4.143837 -2.690794 105 1 0 19.384083 4.086947 -3.119203 106 1 0 20.235354 5.641405 -3.053981 107 1 0 20.435412 -0.334826 -1.905405 108 1 0 22.065669 0.353541 -1.697131 109 1 0 21.718850 -1.337445 -1.277510 110 1 0 18.466724 -2.274777 7.086789 111 1 0 18.355601 -1.538913 5.497819 112 1 0 16.278186 8.003850 6.594943 113 1 0 15.846087 6.332920 6.991539 114 1 0 16.417744 7.427818 8.266690 115 1 0 18.010614 6.522718 -2.972465 116 1 0 16.793305 6.542057 -1.687498 117 1 0 17.325384 8.066199 -2.427220 118 1 0 19.601480 -3.893069 1.563030 119 1 0 18.956076 -2.456908 2.339798 120 1 0 21.126185 -1.378573 6.131524 121 1 0 20.361282 -1.013274 7.683938 122 1 0 21.444137 -2.597128 0.541181 123 1 0 21.436131 -2.471590 2.306740 124 1 0 18.701837 4.023387 7.161337 125 1 0 18.279053 7.281252 1.717775 126 1 0 20.777379 2.305086 -1.403687 127 1 0 20.543885 -1.144884 3.940756 128 1 0 18.181158 5.844794 7.644537 129 1 0 18.336154 7.802661 -0.208149 130 6 0 15.739672 -2.049085 3.571698 131 8 0 15.511271 -1.413242 4.598126 132 6 0 16.198795 -3.497280 3.582721 133 1 0 15.334303 -4.131662 3.816273 134 1 0 16.606987 -3.812034 2.618291 135 1 0 16.939123 -3.660828 4.369950 136 7 0 12.843531 -1.065713 1.953843 137 1 0 13.282354 -1.966074 2.080323 138 1 0 11.837954 -0.986446 1.917415 139 6 0 20.293956 11.608604 1.028618 140 8 0 20.010051 11.392751 2.201140 141 6 0 20.036528 12.945312 0.357930 142 1 0 20.520313 13.733042 0.943273 143 1 0 20.398195 12.994556 -0.673277 144 1 0 18.960481 13.146606 0.370060 145 7 0 23.114240 9.788725 1.799077 146 1 0 23.902011 9.576058 2.417756 147 1 0 23.222797 10.488647 1.079272 148 6 0 22.330443 10.548737 5.869483 149 8 0 23.492125 10.515580 6.263879 150 6 0 21.720711 11.746250 5.165521 151 1 0 21.136739 11.462298 4.284268 152 1 0 21.054301 12.280394 5.854703 153 1 0 22.525147 12.422472 4.871088 154 7 0 26.123358 8.558644 5.508209 155 1 0 25.809283 8.177388 6.398401 156 1 0 26.488501 9.503983 5.527258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335842 0.0154597 0.0140891 Leave Link 202 at Tue Apr 1 11:18:33 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 3 5 8 12 16 20 22 26 30 32 Centers: 36 40 42 45 48 51 53 56 57 58 Centers: 59 61 62 63 64 65 66 67 68 72 Centers: 73 74 75 76 77 78 80 81 82 83 Centers: 84 85 86 88 89 90 91 92 93 94 Centers: 95 130 132 139 141 148 150 1 18 28 Centers: 38 46 50 60 71 79 87 136 145 154 Centers: 2 4 6 7 9 10 13 14 15 19 Centers: 21 23 24 29 31 33 34 39 41 43 Centers: 44 47 49 52 98 99 100 101 102 103 Centers: 104 105 106 107 108 109 110 111 112 113 Centers: 114 115 116 117 118 119 120 121 122 123 Centers: 124 125 126 127 128 129 133 134 135 137 Centers: 138 142 143 144 146 147 151 152 153 155 Centers: 156 17 27 37 54 69 70 96 97 131 Centers: 140 149 11 25 35 6-31G* **** Centers: 55 SDD **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 16 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 16 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 16 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 7 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 7 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 8 No pseudopotential on this center. 55 26 16 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 20.9300000 253.74958800 0.00000000 2 9.4450000 37.92284500 0.00000000 P - F 2 21.7600000 161.03681200 0.00000000 2 9.1780000 27.65129800 0.00000000 D - F 2 25.9000000 -24.43127600 0.00000000 2 8.8350000 -1.43425100 0.00000000 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 7 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 8 No pseudopotential on this center. 70 8 No pseudopotential on this center. 71 7 No pseudopotential on this center. 72 6 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 6 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 7 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 6 No pseudopotential on this center. 87 7 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 6 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 6 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 8 No pseudopotential on this center. 97 8 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 1 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 1 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 1 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 1 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 1 No pseudopotential on this center. 120 1 No pseudopotential on this center. 121 1 No pseudopotential on this center. 122 1 No pseudopotential on this center. 123 1 No pseudopotential on this center. 124 1 No pseudopotential on this center. 125 1 No pseudopotential on this center. 126 1 No pseudopotential on this center. 127 1 No pseudopotential on this center. 128 1 No pseudopotential on this center. 129 1 No pseudopotential on this center. 130 6 No pseudopotential on this center. 131 8 No pseudopotential on this center. 132 6 No pseudopotential on this center. 133 1 No pseudopotential on this center. 134 1 No pseudopotential on this center. 135 1 No pseudopotential on this center. 136 7 No pseudopotential on this center. 137 1 No pseudopotential on this center. 138 1 No pseudopotential on this center. 139 6 No pseudopotential on this center. 140 8 No pseudopotential on this center. 141 6 No pseudopotential on this center. 142 1 No pseudopotential on this center. 143 1 No pseudopotential on this center. 144 1 No pseudopotential on this center. 145 7 No pseudopotential on this center. 146 1 No pseudopotential on this center. 147 1 No pseudopotential on this center. 148 6 No pseudopotential on this center. 149 8 No pseudopotential on this center. 150 6 No pseudopotential on this center. 151 1 No pseudopotential on this center. 152 1 No pseudopotential on this center. 153 1 No pseudopotential on this center. 154 7 No pseudopotential on this center. 155 1 No pseudopotential on this center. 156 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18930.5924015019 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Tue Apr 1 11:18:33 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 76065 LenP2D= 221517. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.33D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1250 1236 1236 1239 1250 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 11:18:36 2025, MaxMem= 4026531840 cpu: 58.5 elap: 3.3 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 11:18:37 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99248189869 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Apr 1 11:18:45 2025, MaxMem= 4026531840 cpu: 152.5 elap: 8.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5070.57068406748 DIIS: error= 2.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5070.57068406748 IErMin= 1 ErrMin= 2.01D-02 ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D+00 BMatP= 2.36D+00 IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.163 Goal= None Shift= 0.000 GapD= 0.163 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=9.35D-03 MaxDP=3.30D+00 OVMax= 9.83D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.34D-03 CP: 9.91D-01 E= -5070.12801977835 Delta-E= 0.442664289134 Rises=F Damp=T DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -5070.57068406748 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-01 BMatP= 2.36D+00 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: -0.159D+00 0.116D+01 Coeff-En: 0.619D+00 0.381D+00 Coeff: -0.777D-01 0.108D+01 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.46D-02 MaxDP=6.13D+00 DE= 4.43D-01 OVMax= 9.58D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-02 CP: 9.66D-01 2.63D-01 E= -5005.20509014731 Delta-E= 64.922929631040 Rises=F Damp=F DIIS: error= 8.62D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -5070.57068406748 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 8.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D+01 BMatP= 6.29D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Rare condition: small coef for last iteration: 0.000D+00 Coeff-En: 0.608D+00 0.372D+00 0.194D-01 Coeff: 0.608D+00 0.372D+00 0.194D-01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.44D-02 MaxDP=6.10D+00 DE= 6.49D+01 OVMax= 9.08D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.17D-03 CP: 9.71D-01 2.74D-01 1.65D-02 E= -5071.05526700784 Delta-E= -65.850176860531 Rises=F Damp=F DIIS: error= 2.12D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5071.05526700784 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 2.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D+00 BMatP= 6.29D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.434D+00 0.136D-01 0.000D+00 0.552D+00 Coeff: 0.434D+00 0.136D-01 0.000D+00 0.552D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.15D-03 MaxDP=2.14D-01 DE=-6.59D+01 OVMax= 9.35D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-03 CP: 9.68D-01 2.59D-01 5.32D-03 4.64D-01 E= -5069.26371070153 Delta-E= 1.791556306311 Rises=F Damp=F DIIS: error= 3.19D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -5071.05526700784 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D+00 BMatP= 6.29D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.353D+00 0.000D+00 0.000D+00 0.485D+00 0.163D+00 Coeff: 0.353D+00 0.000D+00 0.000D+00 0.485D+00 0.163D+00 Gap= -0.113 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=2.59D-01 DE= 1.79D+00 OVMax= 8.72D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 5.91D-04 CP: 9.75D-01 1.24D-01 7.73D-03 5.20D-01 1.29D-01 E= -5072.65056503287 Delta-E= -3.386854331344 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.65056503287 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-01 BMatP= 6.29D-01 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.148D+00 0.745D-01-0.156D-02 0.279D+00 0.105D+00 0.395D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.752D-01 0.925D+00 Coeff: 0.128D+00 0.644D-01-0.135D-02 0.241D+00 0.101D+00 0.467D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.17D-04 MaxDP=5.36D-02 DE=-3.39D+00 OVMax= 9.74D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 9.75D-01 1.41D-01 7.84D-03 5.74D-01 9.12D-02 CP: 5.90D-01 E= -5072.80069694569 Delta-E= -0.150131912818 Rises=F Damp=F DIIS: error= 6.91D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.80069694569 IErMin= 7 ErrMin= 6.91D-03 ErrMax= 6.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-02 BMatP= 2.20D-01 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.91D-02 EnCoef did 2 forward-backward iterations Coeff-Com: -0.158D-01 0.115D+00 0.257D-03 0.854D-01 0.666D-01 0.332D+00 Coeff-Com: 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.666D-02 0.154D+00 Coeff-En: 0.839D+00 Coeff: -0.147D-01 0.107D+00 0.239D-03 0.795D-01 0.624D-01 0.320D+00 Coeff: 0.445D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=5.27D-02 DE=-1.50D-01 OVMax= 1.05D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-04 CP: 9.75D-01 1.36D-01 7.90D-03 5.62D-01 1.07D-01 CP: 7.14D-01 4.91D-01 E= -5072.79707491614 Delta-E= 0.003622029555 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -5072.80069694569 IErMin= 7 ErrMin= 6.91D-03 ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-02 BMatP= 6.56D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.518D+00 0.482D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.518D+00 0.482D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=2.37D-01 DE= 3.62D-03 OVMax= 9.78D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 8.71D-04 CP: 9.72D-01 2.25D-01 6.03D-03 5.36D-01 5.99D-01 CP: 1.79D-01 5.93D-01 -1.79D-01 E= -5071.24414347353 Delta-E= 1.552931442602 Rises=F Damp=F DIIS: error= 2.12D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -5072.80069694569 IErMin= 7 ErrMin= 6.91D-03 ErrMax= 2.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-01 BMatP= 6.56D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.500D+00 0.478D+00 0.228D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.500D+00 0.478D+00 0.228D-01 Gap= -0.005 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=2.39D-01 DE= 1.55D+00 OVMax= 8.79D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 4.03D-04 CP: 9.75D-01 1.43D-01 7.04D-03 5.67D-01 1.68D-01 CP: 7.06D-01 8.51D-01 2.97D-01 1.23D-01 E= -5072.79159443500 Delta-E= -1.547450961465 Rises=F Damp=F DIIS: error= 8.10D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -5072.80069694569 IErMin= 7 ErrMin= 6.91D-03 ErrMax= 8.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-02 BMatP= 6.56D-02 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.91D-02 EnCoef did 3 forward-backward iterations Coeff-Com: -0.579D-01 0.786D-01-0.284D-03-0.185D-01 0.570D-02 0.616D-01 Coeff-Com: 0.338D+00 0.377D+00 0.165D-01 0.199D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.227D+00 0.406D+00 0.000D+00 0.367D+00 Coeff: -0.539D-01 0.732D-01-0.264D-03-0.173D-01 0.531D-02 0.573D-01 Coeff: 0.330D+00 0.379D+00 0.154D-01 0.211D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.31D-04 MaxDP=3.41D-02 DE=-1.55D+00 OVMax= 1.40D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 7.11D-05 CP: 9.75D-01 1.40D-01 7.47D-03 5.69D-01 1.16D-01 CP: 6.87D-01 7.51D-01 4.92D-01 3.78D-02 2.64D-01 E= -5072.84874006450 Delta-E= -0.057145629504 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.84874006450 IErMin=11 ErrMin= 1.57D-03 ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-03 BMatP= 6.56D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.572D-01 0.743D-01-0.784D-03-0.255D-01 0.239D-03 0.512D-02 Coeff-Com: 0.152D+00 0.256D+00 0.907D-02 0.147D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.636D-01 0.936D+00 Coeff: -0.563D-01 0.731D-01-0.772D-03-0.251D-01 0.235D-03 0.504D-02 Coeff: 0.150D+00 0.252D+00 0.893D-02 0.145D+00 0.447D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=5.19D-03 DE=-5.71D-02 OVMax= 2.49D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 3.76D-05 CP: 9.75D-01 1.40D-01 7.37D-03 5.70D-01 1.21D-01 CP: 6.83D-01 7.87D-01 5.24D-01 3.62D-02 2.94D-01 CP: 5.12D-01 E= -5072.85274139060 Delta-E= -0.004001326095 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.85274139060 IErMin=12 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-03 BMatP= 6.15D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.509D-01 0.667D-01-0.168D-03-0.249D-01-0.210D-02-0.308D-01 Coeff-Com: -0.323D-01 0.736D-01 0.240D-02 0.621D-01 0.390D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.502D-01 0.657D-01-0.165D-03-0.246D-01-0.207D-02-0.304D-01 Coeff: -0.318D-01 0.725D-01 0.237D-02 0.612D-01 0.384D+00 0.553D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=2.55D-03 DE=-4.00D-03 OVMax= 1.04D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 9.75D-01 1.41D-01 7.37D-03 5.71D-01 1.23D-01 CP: 6.89D-01 7.83D-01 5.81D-01 4.29D-02 3.31D-01 CP: 7.78D-01 7.09D-01 E= -5072.85435976695 Delta-E= -0.001618376351 Rises=F Damp=F DIIS: error= 9.69D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.85435976695 IErMin=13 ErrMin= 9.69D-04 ErrMax= 9.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 3.31D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.69D-03 Coeff-Com: -0.378D-01 0.496D-01-0.158D-03-0.179D-01-0.369D-03-0.285D-01 Coeff-Com: -0.683D-01-0.902D-02 0.282D-04 0.247D-01 0.140D+00 0.290D+00 Coeff-Com: 0.657D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.375D-01 0.491D-01-0.156D-03-0.177D-01-0.365D-03-0.283D-01 Coeff: -0.676D-01-0.893D-02 0.279D-04 0.245D-01 0.139D+00 0.287D+00 Coeff: 0.661D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=1.83D-03 DE=-1.62D-03 OVMax= 7.43D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 9.75D-01 1.41D-01 7.32D-03 5.72D-01 1.26D-01 CP: 6.88D-01 7.93D-01 5.98D-01 4.76D-02 3.73D-01 CP: 8.19D-01 8.81D-01 8.58D-01 E= -5072.85555545770 Delta-E= -0.001195690747 Rises=F Damp=F DIIS: error= 7.73D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.85555545770 IErMin=14 ErrMin= 7.73D-04 ErrMax= 7.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-03 Coeff-Com: -0.142D-01 0.193D-01-0.155D-03-0.543D-02 0.597D-03-0.130D-01 Coeff-Com: -0.294D-01-0.330D-01-0.168D-03 0.161D-01-0.157D+00-0.304D+00 Coeff-Com: 0.455D+00 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.141D-01 0.192D-01-0.154D-03-0.539D-02 0.592D-03-0.129D-01 Coeff: -0.292D-01-0.327D-01-0.167D-03 0.160D-01-0.156D+00-0.301D+00 Coeff: 0.451D+00 0.107D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=3.00D-03 DE=-1.20D-03 OVMax= 1.20D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 9.83D-06 CP: 9.75D-01 1.42D-01 7.24D-03 5.75D-01 1.30D-01 CP: 6.86D-01 8.11D-01 6.33D-01 5.69D-02 4.49D-01 CP: 8.98D-01 9.67D-01 1.43D+00 1.21D+00 E= -5072.85682115628 Delta-E= -0.001265698582 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.85682115628 IErMin=15 ErrMin= 3.40D-04 ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: -0.238D-02 0.406D-02 0.164D-04-0.141D-03-0.290D-03-0.292D-02 Coeff-Com: 0.170D-02-0.135D-01 0.976D-03 0.120D-01-0.155D+00-0.377D+00 Coeff-Com: 0.471D-01 0.830D+00 0.655D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.238D-02 0.405D-02 0.164D-04-0.141D-03-0.289D-03-0.291D-02 Coeff: 0.170D-02-0.135D-01 0.973D-03 0.119D-01-0.154D+00-0.375D+00 Coeff: 0.469D-01 0.827D+00 0.656D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=2.16D-03 DE=-1.27D-03 OVMax= 7.35D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 6.49D-06 CP: 9.75D-01 1.43D-01 7.23D-03 5.76D-01 1.33D-01 CP: 6.85D-01 8.21D-01 6.58D-01 6.21D-02 4.90D-01 CP: 9.35D-01 9.95D-01 1.67D+00 1.82D+00 8.72D-01 E= -5072.85706139513 Delta-E= -0.000240238856 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.85706139513 IErMin=16 ErrMin= 8.43D-05 ErrMax= 8.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 2.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.945D-03 0.282D-04 0.599D-03-0.589D-03 0.257D-03 Coeff-Com: 0.580D-02-0.323D-02 0.130D-02 0.701D-02-0.788D-01-0.221D+00 Coeff-Com: -0.433D-01 0.408D+00 0.471D+00 0.452D+00 Coeff: -0.148D-03 0.945D-03 0.282D-04 0.599D-03-0.589D-03 0.257D-03 Coeff: 0.580D-02-0.323D-02 0.130D-02 0.701D-02-0.788D-01-0.221D+00 Coeff: -0.433D-01 0.408D+00 0.471D+00 0.452D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=5.13D-04 DE=-2.40D-04 OVMax= 2.57D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 9.75D-01 1.43D-01 7.22D-03 5.76D-01 1.34D-01 CP: 6.85D-01 8.21D-01 6.63D-01 6.30D-02 4.98D-01 CP: 9.43D-01 9.77D-01 1.74D+00 1.88D+00 1.09D+00 CP: 6.05D-01 E= -5072.85707909346 Delta-E= -0.000017698323 Rises=F Damp=F DIIS: error= 5.14D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.85707909346 IErMin=17 ErrMin= 5.14D-05 ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-04 0.340D-03 0.371D-05 0.400D-03-0.532D-03 0.101D-02 Coeff-Com: 0.300D-02-0.651D-03 0.118D-02 0.264D-02-0.239D-01-0.822D-01 Coeff-Com: -0.342D-01 0.129D+00 0.203D+00 0.329D+00 0.472D+00 Coeff: 0.516D-04 0.340D-03 0.371D-05 0.400D-03-0.532D-03 0.101D-02 Coeff: 0.300D-02-0.651D-03 0.118D-02 0.264D-02-0.239D-01-0.822D-01 Coeff: -0.342D-01 0.129D+00 0.203D+00 0.329D+00 0.472D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.82D-04 DE=-1.77D-05 OVMax= 1.12D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 9.75D-01 1.43D-01 7.22D-03 5.76D-01 1.34D-01 CP: 6.85D-01 8.20D-01 6.63D-01 6.32D-02 4.99D-01 CP: 9.40D-01 9.74D-01 1.74D+00 1.91D+00 1.06D+00 CP: 7.44D-01 6.11D-01 E= -5072.85708225842 Delta-E= -0.000003164962 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.85708225842 IErMin=18 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 3.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-05 0.998D-04-0.887D-05 0.143D-03-0.239D-03 0.891D-03 Coeff-Com: 0.180D-03-0.105D-02 0.742D-03-0.289D-03 0.224D-02-0.157D-02 Coeff-Com: -0.677D-02-0.756D-02 0.178D-01 0.860D-01 0.294D+00 0.616D+00 Coeff: 0.141D-05 0.998D-04-0.887D-05 0.143D-03-0.239D-03 0.891D-03 Coeff: 0.180D-03-0.105D-02 0.742D-03-0.289D-03 0.224D-02-0.157D-02 Coeff: -0.677D-02-0.756D-02 0.178D-01 0.860D-01 0.294D+00 0.616D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.73D-07 MaxDP=9.00D-05 DE=-3.16D-06 OVMax= 3.94D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 7.98D-07 CP: 9.75D-01 1.43D-01 7.22D-03 5.76D-01 1.34D-01 CP: 6.85D-01 8.20D-01 6.63D-01 6.32D-02 4.99D-01 CP: 9.40D-01 9.73D-01 1.74D+00 1.92D+00 1.08D+00 CP: 7.38D-01 7.51D-01 7.96D-01 E= -5072.85708273573 Delta-E= -0.000000477314 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -5072.85708273573 IErMin=19 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 6.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04-0.582D-04-0.331D-05-0.704D-05-0.633D-04 0.153D-03 Coeff-Com: -0.969D-03-0.101D-02 0.322D-03-0.729D-03 0.724D-02 0.189D-01 Coeff-Com: 0.476D-02-0.357D-01-0.380D-01-0.380D-01 0.597D-01 0.443D+00 Coeff-Com: 0.580D+00 Coeff: 0.188D-04-0.582D-04-0.331D-05-0.704D-05-0.633D-04 0.153D-03 Coeff: -0.969D-03-0.101D-02 0.322D-03-0.729D-03 0.724D-02 0.189D-01 Coeff: 0.476D-02-0.357D-01-0.380D-01-0.380D-01 0.597D-01 0.443D+00 Coeff: 0.580D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=5.39D-05 DE=-4.77D-07 OVMax= 1.90D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 4.02D-07 CP: 9.75D-01 1.43D-01 7.22D-03 5.76D-01 1.34D-01 CP: 6.85D-01 8.20D-01 6.63D-01 6.33D-02 4.99D-01 CP: 9.40D-01 9.73D-01 1.75D+00 1.92D+00 1.08D+00 CP: 7.59D-01 7.75D-01 1.06D+00 7.78D-01 E= -5072.85708299482 Delta-E= -0.000000259086 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.85708299482 IErMin=20 ErrMin= 4.82D-06 ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 2.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.567D-04-0.741D-06-0.400D-04 0.624D-05-0.243D-03 Coeff-Com: -0.693D-03-0.493D-03 0.756D-04-0.279D-03 0.313D-02 0.948D-02 Coeff-Com: 0.397D-02-0.151D-01-0.220D-01-0.419D-01-0.338D-01 0.119D+00 Coeff-Com: 0.376D+00 0.602D+00 Coeff: 0.156D-04-0.567D-04-0.741D-06-0.400D-04 0.624D-05-0.243D-03 Coeff: -0.693D-03-0.493D-03 0.756D-04-0.279D-03 0.313D-02 0.948D-02 Coeff: 0.397D-02-0.151D-01-0.220D-01-0.419D-01-0.338D-01 0.119D+00 Coeff: 0.376D+00 0.602D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=2.95D-05 DE=-2.59D-07 OVMax= 8.92D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -5072.85708304740 Delta-E= -0.000000052583 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.85708304740 IErMin=20 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-09 BMatP= 5.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.247D-04-0.191D-04 0.687D-05-0.203D-03-0.268D-03 Coeff-Com: -0.137D-03 0.112D-04-0.258D-04 0.718D-03 0.218D-02 0.120D-02 Coeff-Com: -0.262D-02-0.601D-02-0.174D-01-0.251D-01 0.104D-01 0.140D+00 Coeff-Com: 0.380D+00 0.517D+00 Coeff: 0.129D-04-0.247D-04-0.191D-04 0.687D-05-0.203D-03-0.268D-03 Coeff: -0.137D-03 0.112D-04-0.258D-04 0.718D-03 0.218D-02 0.120D-02 Coeff: -0.262D-02-0.601D-02-0.174D-01-0.251D-01 0.104D-01 0.140D+00 Coeff: 0.380D+00 0.517D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=7.65D-06 DE=-5.26D-08 OVMax= 3.13D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 E= -5072.85708305523 Delta-E= -0.000000007829 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.85708305523 IErMin=20 ErrMin= 6.03D-07 ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-10 BMatP= 8.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-05-0.558D-05-0.693D-05-0.894D-04-0.632D-04-0.175D-04 Coeff-Com: 0.288D-05 0.174D-04 0.603D-04-0.172D-04 0.813D-04 0.471D-03 Coeff-Com: -0.526D-03-0.411D-02-0.801D-02-0.540D-02 0.346D-01 0.145D+00 Coeff-Com: 0.309D+00 0.529D+00 Coeff: 0.464D-05-0.558D-05-0.693D-05-0.894D-04-0.632D-04-0.175D-04 Coeff: 0.288D-05 0.174D-04 0.603D-04-0.172D-04 0.813D-04 0.471D-03 Coeff: -0.526D-03-0.411D-02-0.801D-02-0.540D-02 0.346D-01 0.145D+00 Coeff: 0.309D+00 0.529D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=4.05D-06 DE=-7.83D-09 OVMax= 9.82D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 8.28D-01 E= -5072.85708305666 Delta-E= -0.000000001433 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.85708305666 IErMin=20 ErrMin= 2.50D-07 ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 9.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-05-0.699D-07-0.232D-04-0.587D-05-0.145D-05-0.490D-06 Coeff-Com: 0.107D-04-0.477D-04-0.173D-03-0.922D-05 0.499D-03 0.147D-03 Coeff-Com: -0.605D-03-0.191D-02-0.423D-02 0.186D-02 0.320D-01 0.106D+00 Coeff-Com: 0.311D+00 0.556D+00 Coeff: 0.186D-05-0.699D-07-0.232D-04-0.587D-05-0.145D-05-0.490D-06 Coeff: 0.107D-04-0.477D-04-0.173D-03-0.922D-05 0.499D-03 0.147D-03 Coeff: -0.605D-03-0.191D-02-0.423D-02 0.186D-02 0.320D-01 0.106D+00 Coeff: 0.311D+00 0.556D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.22D-06 DE=-1.43D-09 OVMax= 4.33D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 8.45D-01 8.62D-01 E= -5072.85708305746 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 7.96D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.85708305746 IErMin=20 ErrMin= 7.96D-08 ErrMax= 7.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-06 0.881D-06 0.651D-05 0.126D-05-0.499D-06 0.301D-05 Coeff-Com: -0.170D-04-0.343D-04-0.165D-04 0.960D-04 0.538D-04 0.158D-03 Coeff-Com: 0.186D-03-0.709D-03-0.292D-02-0.361D-02 0.908D-02 0.792D-01 Coeff-Com: 0.279D+00 0.640D+00 Coeff: 0.215D-06 0.881D-06 0.651D-05 0.126D-05-0.499D-06 0.301D-05 Coeff: -0.170D-04-0.343D-04-0.165D-04 0.960D-04 0.538D-04 0.158D-03 Coeff: 0.186D-03-0.709D-03-0.292D-02-0.361D-02 0.908D-02 0.792D-01 Coeff: 0.279D+00 0.640D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=1.98D-06 DE=-8.00D-10 OVMax= 3.17D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 6.44D-09 CP: 1.00D+00 8.51D-01 9.35D-01 1.10D+00 E= -5072.85708305913 Delta-E= -0.000000001666 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.85708305913 IErMin=20 ErrMin= 5.07D-08 ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-05 0.339D-05 0.186D-05-0.395D-06 0.117D-05 0.566D-05 Coeff-Com: 0.136D-04-0.262D-04-0.392D-04 0.366D-04 0.204D-03 0.397D-03 Coeff-Com: 0.279D-03-0.141D-02-0.605D-02-0.129D-01-0.189D-01 0.266D-01 Coeff-Com: 0.356D+00 0.656D+00 Coeff: 0.264D-05 0.339D-05 0.186D-05-0.395D-06 0.117D-05 0.566D-05 Coeff: 0.136D-04-0.262D-04-0.392D-04 0.366D-04 0.204D-03 0.397D-03 Coeff: 0.279D-03-0.141D-02-0.605D-02-0.129D-01-0.189D-01 0.266D-01 Coeff: 0.356D+00 0.656D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=1.66D-06 DE=-1.67D-09 OVMax= 2.55D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 3.34D-09 CP: 1.00D+00 8.54D-01 9.87D-01 1.32D+00 1.13D+00 E= -5072.85708305820 Delta-E= 0.000000000928 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -5072.85708305913 IErMin=20 ErrMin= 3.76D-08 ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 6.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-05 0.168D-05 0.489D-06 0.216D-07 0.830D-05 0.159D-04 Coeff-Com: -0.115D-04-0.618D-04 0.258D-04 0.144D-03 0.331D-03 0.693D-03 Coeff-Com: -0.133D-03-0.462D-02-0.168D-01-0.525D-01-0.103D+00-0.384D-01 Coeff-Com: 0.388D+00 0.826D+00 Coeff: 0.287D-05 0.168D-05 0.489D-06 0.216D-07 0.830D-05 0.159D-04 Coeff: -0.115D-04-0.618D-04 0.258D-04 0.144D-03 0.331D-03 0.693D-03 Coeff: -0.133D-03-0.462D-02-0.168D-01-0.525D-01-0.103D+00-0.384D-01 Coeff: 0.388D+00 0.826D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=1.78D-06 DE= 9.28D-10 OVMax= 2.81D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 2.08D-09 CP: 1.00D+00 8.60D-01 1.04D+00 1.52D+00 1.55D+00 CP: 1.30D+00 E= -5072.85708305838 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -5072.85708305913 IErMin=20 ErrMin= 2.68D-08 ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-13 BMatP= 2.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-05-0.136D-05-0.180D-06-0.108D-05-0.342D-05 0.105D-04 Coeff-Com: 0.287D-05 0.647D-05-0.333D-05-0.238D-04 0.967D-04 0.265D-03 Coeff-Com: -0.363D-03-0.400D-02-0.200D-01-0.583D-01-0.118D+00 0.194D-01 Coeff-Com: 0.457D+00 0.725D+00 Coeff: -0.129D-05-0.136D-05-0.180D-06-0.108D-05-0.342D-05 0.105D-04 Coeff: 0.287D-05 0.647D-05-0.333D-05-0.238D-04 0.967D-04 0.265D-03 Coeff: -0.363D-03-0.400D-02-0.200D-01-0.583D-01-0.118D+00 0.194D-01 Coeff: 0.457D+00 0.725D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=8.96D-07 DE=-1.78D-10 OVMax= 1.58D-06 SCF Done: E(RB3LYP) = -5072.85708306 A.U. after 27 cycles NFock= 27 Conv=0.24D-08 -V/T= 2.0157 KE= 4.994277497472D+03 PE=-4.984922277502D+04 EE= 2.085149579299D+04 Leave Link 502 at Tue Apr 1 11:30:33 2025, MaxMem= 4026531840 cpu: 12711.3 elap: 707.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 11:30:33 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.74631 -88.73158 -88.69577 -19.03206 -19.02074 Alpha occ. eigenvalues -- -19.01571 -19.00541 -19.00382 -18.94641 -18.91498 Alpha occ. eigenvalues -- -18.84741 -18.84690 -18.83594 -18.83582 -14.27244 Alpha occ. eigenvalues -- -14.26176 -14.24838 -14.24612 -14.24245 -14.23718 Alpha occ. eigenvalues -- -14.19924 -14.19213 -14.16170 -14.15950 -14.15113 Alpha occ. eigenvalues -- -14.14781 -14.14715 -10.20643 -10.19045 -10.18913 Alpha occ. eigenvalues -- -10.17819 -10.17395 -10.13365 -10.12192 -10.12161 Alpha occ. eigenvalues -- -10.11852 -10.11329 -10.11134 -10.10475 -10.10449 Alpha occ. eigenvalues -- -10.09495 -10.09298 -10.08782 -10.08738 -10.08341 Alpha occ. eigenvalues -- -10.07414 -10.06565 -10.05819 -10.05701 -10.05376 Alpha occ. eigenvalues -- -10.05009 -10.04722 -10.04508 -10.04398 -10.04276 Alpha occ. eigenvalues -- -10.04054 -10.03848 -10.03787 -10.03762 -10.03646 Alpha occ. eigenvalues -- -10.03560 -10.03487 -10.03239 -10.03098 -10.02851 Alpha occ. eigenvalues -- -10.02606 -10.02594 -10.02471 -10.02442 -10.02194 Alpha occ. eigenvalues -- -10.01885 -10.01346 -10.00663 -10.00467 -10.00325 Alpha occ. eigenvalues -- -9.99947 -9.99569 -9.99380 -9.99343 -9.97927 Alpha occ. eigenvalues -- -9.97478 -9.97391 -9.95187 -9.94738 -7.82148 Alpha occ. eigenvalues -- -7.80711 -7.76872 -5.78583 -5.78211 -5.77566 Alpha occ. eigenvalues -- -5.77140 -5.76790 -5.76116 -5.73286 -5.72947 Alpha occ. eigenvalues -- -5.72345 -3.36672 -1.99648 -1.99068 -1.98987 Alpha occ. eigenvalues -- -0.95425 -0.93884 -0.93193 -0.92908 -0.92010 Alpha occ. eigenvalues -- -0.88922 -0.86655 -0.84236 -0.83358 -0.82057 Alpha occ. eigenvalues -- -0.81132 -0.80400 -0.79942 -0.79443 -0.78541 Alpha occ. eigenvalues -- -0.77756 -0.77726 -0.77391 -0.76427 -0.74987 Alpha occ. eigenvalues -- -0.74696 -0.71975 -0.71361 -0.70019 -0.69717 Alpha occ. eigenvalues -- -0.68481 -0.68323 -0.68199 -0.66608 -0.65537 Alpha occ. eigenvalues -- -0.64950 -0.64029 -0.63572 -0.62911 -0.62568 Alpha occ. eigenvalues -- -0.62062 -0.61673 -0.61297 -0.61045 -0.60850 Alpha occ. eigenvalues -- -0.60000 -0.58966 -0.58131 -0.57385 -0.56563 Alpha occ. eigenvalues -- -0.55880 -0.55751 -0.55078 -0.54973 -0.54521 Alpha occ. eigenvalues -- -0.53025 -0.51943 -0.51430 -0.51271 -0.51215 Alpha occ. eigenvalues -- -0.50839 -0.50321 -0.49277 -0.49077 -0.48710 Alpha occ. eigenvalues -- -0.48243 -0.47640 -0.47577 -0.47221 -0.46941 Alpha occ. eigenvalues -- -0.46434 -0.45961 -0.45840 -0.44588 -0.43418 Alpha occ. eigenvalues -- -0.43005 -0.42664 -0.42464 -0.42226 -0.42041 Alpha occ. eigenvalues -- -0.40894 -0.40033 -0.39854 -0.39834 -0.39623 Alpha occ. eigenvalues -- -0.38925 -0.38668 -0.38595 -0.38240 -0.38147 Alpha occ. eigenvalues -- -0.38003 -0.37664 -0.36942 -0.36814 -0.35967 Alpha occ. eigenvalues -- -0.35744 -0.35350 -0.34937 -0.34298 -0.34171 Alpha occ. eigenvalues -- -0.33951 -0.33783 -0.33249 -0.32858 -0.32591 Alpha occ. eigenvalues -- -0.32390 -0.32304 -0.32201 -0.31952 -0.31476 Alpha occ. eigenvalues -- -0.31454 -0.31382 -0.30986 -0.30793 -0.30546 Alpha occ. eigenvalues -- -0.30430 -0.30163 -0.30058 -0.29641 -0.29414 Alpha occ. eigenvalues -- -0.29336 -0.29157 -0.29052 -0.28850 -0.28800 Alpha occ. eigenvalues -- -0.28486 -0.28379 -0.28065 -0.27981 -0.27760 Alpha occ. eigenvalues -- -0.27657 -0.27525 -0.27456 -0.27333 -0.27048 Alpha occ. eigenvalues -- -0.26891 -0.26775 -0.26730 -0.26478 -0.26237 Alpha occ. eigenvalues -- -0.26195 -0.26087 -0.26007 -0.25871 -0.25728 Alpha occ. eigenvalues -- -0.25473 -0.25358 -0.25014 -0.24907 -0.24705 Alpha occ. eigenvalues -- -0.24302 -0.24249 -0.24146 -0.23654 -0.23537 Alpha occ. eigenvalues -- -0.23406 -0.22944 -0.22805 -0.22679 -0.22617 Alpha occ. eigenvalues -- -0.22225 -0.22071 -0.22023 -0.21928 -0.21677 Alpha occ. eigenvalues -- -0.21418 -0.21293 -0.20902 -0.20723 -0.20519 Alpha occ. eigenvalues -- -0.20296 -0.19892 -0.19688 -0.19560 -0.19417 Alpha occ. eigenvalues -- -0.19347 -0.19009 -0.18867 -0.18659 -0.18053 Alpha occ. eigenvalues -- -0.17861 -0.17839 -0.17622 -0.17527 -0.17372 Alpha occ. eigenvalues -- -0.17254 -0.17105 -0.17012 -0.16617 -0.16282 Alpha occ. eigenvalues -- -0.16111 -0.15995 -0.15887 -0.15475 -0.15437 Alpha occ. eigenvalues -- -0.15268 -0.14923 -0.14737 -0.14645 -0.14410 Alpha occ. eigenvalues -- -0.13917 -0.13723 -0.13586 -0.13353 -0.13222 Alpha occ. eigenvalues -- -0.12597 -0.12180 -0.12052 -0.11230 -0.11177 Alpha occ. eigenvalues -- -0.10880 -0.10822 -0.10258 -0.10053 -0.10019 Alpha occ. eigenvalues -- -0.09519 -0.09192 -0.08434 -0.07014 -0.06109 Alpha occ. eigenvalues -- -0.05893 -0.05374 -0.05087 -0.03451 -0.02322 Alpha occ. eigenvalues -- -0.02079 -0.01853 -0.00747 -0.00623 -0.00362 Alpha occ. eigenvalues -- 0.00104 0.00569 0.01860 0.02582 Alpha virt. eigenvalues -- 0.08888 0.09562 0.09796 0.10893 0.11301 Alpha virt. eigenvalues -- 0.12679 0.13093 0.13307 0.13541 0.14512 Alpha virt. eigenvalues -- 0.15400 0.15929 0.16735 0.17626 0.17775 Alpha virt. eigenvalues -- 0.18247 0.18442 0.19185 0.19439 0.19609 Alpha virt. eigenvalues -- 0.19663 0.19971 0.20539 0.20598 0.20727 Alpha virt. eigenvalues -- 0.20938 0.21028 0.21226 0.21738 0.22324 Alpha virt. eigenvalues -- 0.22641 0.22868 0.23020 0.23149 0.23272 Alpha virt. eigenvalues -- 0.23602 0.23710 0.23772 0.24001 0.24423 Alpha virt. eigenvalues -- 0.24740 0.25137 0.25262 0.25307 0.25472 Alpha virt. eigenvalues -- 0.25636 0.25827 0.25857 0.25941 0.26511 Alpha virt. eigenvalues -- 0.26752 0.26995 0.27325 0.27421 0.27538 Alpha virt. eigenvalues -- 0.27797 0.28069 0.28229 0.28339 0.28557 Alpha virt. eigenvalues -- 0.28666 0.28793 0.28948 0.29214 0.29433 Alpha virt. eigenvalues -- 0.29728 0.29736 0.29872 0.30254 0.30294 Alpha virt. eigenvalues -- 0.30409 0.30631 0.30756 0.30885 0.31114 Alpha virt. eigenvalues -- 0.31215 0.31439 0.31749 0.31814 0.31924 Alpha virt. eigenvalues -- 0.32226 0.32353 0.32566 0.32721 0.32806 Alpha virt. eigenvalues -- 0.32919 0.33212 0.33441 0.33647 0.33930 Alpha virt. eigenvalues -- 0.34093 0.34192 0.34422 0.34493 0.34730 Alpha virt. eigenvalues -- 0.34920 0.35132 0.35414 0.35647 0.35687 Alpha virt. eigenvalues -- 0.35976 0.36128 0.36487 0.36686 0.36845 Alpha virt. eigenvalues -- 0.36929 0.37191 0.37458 0.37537 0.37654 Alpha virt. eigenvalues -- 0.38046 0.38164 0.38353 0.38432 0.38690 Alpha virt. eigenvalues -- 0.38813 0.38948 0.39181 0.39326 0.39758 Alpha virt. eigenvalues -- 0.39995 0.40641 0.40724 0.41008 0.41291 Alpha virt. eigenvalues -- 0.41492 0.41692 0.42133 0.42163 0.42376 Alpha virt. eigenvalues -- 0.42620 0.42881 0.43307 0.43527 0.43799 Alpha virt. eigenvalues -- 0.44164 0.44515 0.44599 0.44815 0.45427 Alpha virt. eigenvalues -- 0.45663 0.46111 0.46341 0.46396 0.46545 Alpha virt. eigenvalues -- 0.46816 0.46917 0.47214 0.47416 0.47498 Alpha virt. eigenvalues -- 0.47757 0.48119 0.48567 0.48719 0.49018 Alpha virt. eigenvalues -- 0.49129 0.49246 0.49659 0.49879 0.49995 Alpha virt. eigenvalues -- 0.50061 0.50440 0.50797 0.51093 0.51337 Alpha virt. eigenvalues -- 0.51651 0.52351 0.52556 0.52749 0.53155 Alpha virt. eigenvalues -- 0.53486 0.53778 0.54023 0.54234 0.54619 Alpha virt. eigenvalues -- 0.55278 0.55812 0.56042 0.56520 0.56699 Alpha virt. eigenvalues -- 0.57277 0.57470 0.58004 0.58134 0.58507 Alpha virt. eigenvalues -- 0.58820 0.59206 0.59603 0.59725 0.59923 Alpha virt. eigenvalues -- 0.60066 0.60346 0.60741 0.60855 0.61116 Alpha virt. eigenvalues -- 0.61784 0.62027 0.62209 0.62533 0.62711 Alpha virt. eigenvalues -- 0.63057 0.63338 0.63653 0.63856 0.64024 Alpha virt. eigenvalues -- 0.64254 0.64413 0.64785 0.65195 0.65531 Alpha virt. eigenvalues -- 0.65675 0.65910 0.66164 0.66281 0.66648 Alpha virt. eigenvalues -- 0.66754 0.67076 0.67189 0.67475 0.67601 Alpha virt. eigenvalues -- 0.67873 0.67995 0.68508 0.68770 0.68975 Alpha virt. eigenvalues -- 0.69025 0.69260 0.69663 0.69992 0.70090 Alpha virt. eigenvalues -- 0.70347 0.70442 0.70780 0.71108 0.71330 Alpha virt. eigenvalues -- 0.71525 0.71980 0.72113 0.72299 0.72581 Alpha virt. eigenvalues -- 0.72885 0.73033 0.73331 0.73355 0.73639 Alpha virt. eigenvalues -- 0.73823 0.74085 0.74219 0.74504 0.74708 Alpha virt. eigenvalues -- 0.74780 0.75127 0.75408 0.75540 0.75703 Alpha virt. eigenvalues -- 0.75796 0.76045 0.76145 0.76739 0.76981 Alpha virt. eigenvalues -- 0.77372 0.77418 0.77496 0.77993 0.78115 Alpha virt. eigenvalues -- 0.78244 0.78535 0.78737 0.78948 0.79137 Alpha virt. eigenvalues -- 0.79233 0.79616 0.79688 0.79733 0.79986 Alpha virt. eigenvalues -- 0.80219 0.80611 0.80983 0.81131 0.81231 Alpha virt. eigenvalues -- 0.81616 0.81742 0.82030 0.82142 0.82243 Alpha virt. eigenvalues -- 0.82527 0.82863 0.82910 0.83113 0.83212 Alpha virt. eigenvalues -- 0.83325 0.83701 0.83830 0.84097 0.84407 Alpha virt. eigenvalues -- 0.84442 0.84772 0.84960 0.85003 0.85484 Alpha virt. eigenvalues -- 0.85820 0.85869 0.86255 0.86300 0.86755 Alpha virt. eigenvalues -- 0.86773 0.86883 0.87117 0.87548 0.87651 Alpha virt. eigenvalues -- 0.87803 0.88093 0.88506 0.88852 0.89102 Alpha virt. eigenvalues -- 0.89373 0.89570 0.89847 0.90076 0.90147 Alpha virt. eigenvalues -- 0.90250 0.90571 0.90785 0.90996 0.91196 Alpha virt. eigenvalues -- 0.91472 0.91930 0.92121 0.92346 0.92497 Alpha virt. eigenvalues -- 0.92996 0.93203 0.93480 0.93538 0.93739 Alpha virt. eigenvalues -- 0.94067 0.94088 0.94398 0.94547 0.94557 Alpha virt. eigenvalues -- 0.94713 0.95061 0.95131 0.95340 0.95418 Alpha virt. eigenvalues -- 0.95707 0.96185 0.96261 0.96476 0.96611 Alpha virt. eigenvalues -- 0.96723 0.97088 0.97144 0.97444 0.97501 Alpha virt. eigenvalues -- 0.97620 0.97792 0.97968 0.97991 0.98272 Alpha virt. eigenvalues -- 0.98552 0.98627 0.98804 0.98982 0.99146 Alpha virt. eigenvalues -- 0.99323 0.99413 0.99657 0.99779 0.99999 Alpha virt. eigenvalues -- 1.00255 1.00391 1.00633 1.00819 1.00900 Alpha virt. eigenvalues -- 1.01140 1.01378 1.01595 1.01828 1.01899 Alpha virt. eigenvalues -- 1.02164 1.02230 1.02577 1.02766 1.02858 Alpha virt. eigenvalues -- 1.02950 1.03342 1.03408 1.03621 1.03997 Alpha virt. eigenvalues -- 1.04115 1.04234 1.04389 1.04650 1.04992 Alpha virt. eigenvalues -- 1.05035 1.05090 1.05330 1.05529 1.05846 Alpha virt. eigenvalues -- 1.05938 1.06255 1.06459 1.06625 1.06755 Alpha virt. eigenvalues -- 1.06926 1.07151 1.07212 1.07479 1.07646 Alpha virt. eigenvalues -- 1.07942 1.08190 1.08262 1.08407 1.08860 Alpha virt. eigenvalues -- 1.09051 1.09078 1.09172 1.09465 1.09671 Alpha virt. eigenvalues -- 1.10143 1.10324 1.10371 1.10635 1.10967 Alpha virt. eigenvalues -- 1.11193 1.11363 1.11676 1.11926 1.12060 Alpha virt. eigenvalues -- 1.12148 1.12633 1.12815 1.12883 1.13038 Alpha virt. eigenvalues -- 1.13541 1.13643 1.14149 1.14221 1.14483 Alpha virt. eigenvalues -- 1.14655 1.15031 1.15176 1.15389 1.15541 Alpha virt. eigenvalues -- 1.15849 1.15945 1.16362 1.16642 1.16818 Alpha virt. eigenvalues -- 1.16929 1.17065 1.17268 1.17446 1.17758 Alpha virt. eigenvalues -- 1.17974 1.18029 1.18274 1.18619 1.18894 Alpha virt. eigenvalues -- 1.19154 1.19354 1.19826 1.19939 1.20324 Alpha virt. eigenvalues -- 1.20478 1.20703 1.21076 1.21307 1.21878 Alpha virt. eigenvalues -- 1.22078 1.22316 1.22377 1.22646 1.22909 Alpha virt. eigenvalues -- 1.23453 1.23791 1.23934 1.23997 1.24163 Alpha virt. eigenvalues -- 1.24482 1.24856 1.25122 1.25520 1.26185 Alpha virt. eigenvalues -- 1.26468 1.26725 1.27009 1.27303 1.27639 Alpha virt. eigenvalues -- 1.28101 1.28209 1.28457 1.28771 1.29244 Alpha virt. eigenvalues -- 1.29299 1.29518 1.29804 1.30028 1.30603 Alpha virt. eigenvalues -- 1.30758 1.31076 1.31474 1.31728 1.32077 Alpha virt. eigenvalues -- 1.32351 1.32818 1.33163 1.33444 1.33525 Alpha virt. eigenvalues -- 1.34024 1.34592 1.34826 1.35059 1.35478 Alpha virt. eigenvalues -- 1.35845 1.36188 1.36617 1.36801 1.36861 Alpha virt. eigenvalues -- 1.37109 1.37354 1.37514 1.37824 1.38317 Alpha virt. eigenvalues -- 1.38574 1.38958 1.39239 1.39472 1.39597 Alpha virt. eigenvalues -- 1.39931 1.40513 1.40998 1.41259 1.41516 Alpha virt. eigenvalues -- 1.42008 1.42095 1.42474 1.42846 1.43251 Alpha virt. eigenvalues -- 1.43707 1.44107 1.44277 1.44890 1.44959 Alpha virt. eigenvalues -- 1.45241 1.45717 1.46660 1.47017 1.47406 Alpha virt. eigenvalues -- 1.47833 1.48027 1.48109 1.48530 1.48932 Alpha virt. eigenvalues -- 1.49216 1.49528 1.49900 1.50462 1.50621 Alpha virt. eigenvalues -- 1.50969 1.51088 1.51596 1.52095 1.52472 Alpha virt. eigenvalues -- 1.52662 1.52858 1.53225 1.53444 1.53721 Alpha virt. eigenvalues -- 1.53913 1.54329 1.54502 1.54731 1.54995 Alpha virt. eigenvalues -- 1.55222 1.55505 1.55593 1.55947 1.56312 Alpha virt. eigenvalues -- 1.56763 1.56844 1.58031 1.58128 1.58427 Alpha virt. eigenvalues -- 1.59003 1.59317 1.59585 1.59703 1.60248 Alpha virt. eigenvalues -- 1.60394 1.60593 1.61330 1.61573 1.62170 Alpha virt. eigenvalues -- 1.62348 1.63116 1.63449 1.64178 1.64788 Alpha virt. eigenvalues -- 1.64880 1.65415 1.65518 1.65986 1.66265 Alpha virt. eigenvalues -- 1.66672 1.67025 1.67206 1.67566 1.67916 Alpha virt. eigenvalues -- 1.68334 1.68638 1.69167 1.69760 1.70236 Alpha virt. eigenvalues -- 1.70388 1.70834 1.70956 1.71439 1.71675 Alpha virt. eigenvalues -- 1.72246 1.72732 1.72994 1.73508 1.73631 Alpha virt. eigenvalues -- 1.74236 1.75195 1.75562 1.75931 1.76483 Alpha virt. eigenvalues -- 1.77143 1.77595 1.77740 1.78095 1.78492 Alpha virt. eigenvalues -- 1.78764 1.79480 1.79772 1.79979 1.80462 Alpha virt. eigenvalues -- 1.80988 1.81424 1.81580 1.82090 1.82608 Alpha virt. eigenvalues -- 1.82740 1.83141 1.83468 1.83581 1.84207 Alpha virt. eigenvalues -- 1.84568 1.85301 1.85419 1.85527 1.86278 Alpha virt. eigenvalues -- 1.87307 1.87404 1.87888 1.88009 1.88462 Alpha virt. eigenvalues -- 1.89193 1.89304 1.89380 1.89934 1.90377 Alpha virt. eigenvalues -- 1.90388 1.90695 1.90835 1.91167 1.91395 Alpha virt. eigenvalues -- 1.91773 1.91989 1.92047 1.92327 1.92554 Alpha virt. eigenvalues -- 1.92971 1.93106 1.93329 1.93675 1.94036 Alpha virt. eigenvalues -- 1.94346 1.94875 1.94989 1.95148 1.95593 Alpha virt. eigenvalues -- 1.96251 1.96352 1.96729 1.97132 1.97285 Alpha virt. eigenvalues -- 1.97386 1.97801 1.98167 1.98320 1.98542 Alpha virt. eigenvalues -- 1.98841 1.99324 1.99496 1.99837 1.99970 Alpha virt. eigenvalues -- 2.00348 2.00564 2.01092 2.01171 2.01276 Alpha virt. eigenvalues -- 2.01738 2.01927 2.02108 2.02232 2.02373 Alpha virt. eigenvalues -- 2.02655 2.02852 2.03133 2.03433 2.03667 Alpha virt. eigenvalues -- 2.03938 2.04219 2.04486 2.04879 2.04966 Alpha virt. eigenvalues -- 2.05194 2.05227 2.05723 2.06011 2.06202 Alpha virt. eigenvalues -- 2.06412 2.06829 2.07250 2.07455 2.07871 Alpha virt. eigenvalues -- 2.07890 2.08060 2.08135 2.08448 2.08563 Alpha virt. eigenvalues -- 2.08782 2.09112 2.09285 2.09604 2.09878 Alpha virt. eigenvalues -- 2.10159 2.10540 2.10763 2.11085 2.11221 Alpha virt. eigenvalues -- 2.11352 2.11818 2.12050 2.12210 2.12225 Alpha virt. eigenvalues -- 2.12868 2.13211 2.13319 2.13491 2.13903 Alpha virt. eigenvalues -- 2.14356 2.14623 2.14884 2.15044 2.15588 Alpha virt. eigenvalues -- 2.15771 2.16082 2.16315 2.16746 2.16969 Alpha virt. eigenvalues -- 2.17427 2.17468 2.17766 2.17926 2.18002 Alpha virt. eigenvalues -- 2.18350 2.18850 2.19138 2.19336 2.19541 Alpha virt. eigenvalues -- 2.19651 2.19901 2.20144 2.20231 2.20576 Alpha virt. eigenvalues -- 2.20858 2.21123 2.21464 2.21861 2.22141 Alpha virt. eigenvalues -- 2.23288 2.23876 2.24272 2.24415 2.24774 Alpha virt. eigenvalues -- 2.25458 2.25953 2.26316 2.26611 2.26895 Alpha virt. eigenvalues -- 2.27062 2.27563 2.27847 2.28194 2.28367 Alpha virt. eigenvalues -- 2.28486 2.28923 2.28974 2.29309 2.29792 Alpha virt. eigenvalues -- 2.30039 2.30209 2.30868 2.31080 2.31313 Alpha virt. eigenvalues -- 2.31599 2.31728 2.31883 2.32525 2.32913 Alpha virt. eigenvalues -- 2.33460 2.33666 2.34108 2.34259 2.34657 Alpha virt. eigenvalues -- 2.35206 2.35427 2.35567 2.35699 2.36066 Alpha virt. eigenvalues -- 2.36443 2.36908 2.37154 2.37614 2.37969 Alpha virt. eigenvalues -- 2.38158 2.38502 2.38667 2.38883 2.39367 Alpha virt. eigenvalues -- 2.39608 2.39988 2.40550 2.40813 2.41338 Alpha virt. eigenvalues -- 2.41488 2.41742 2.41983 2.42123 2.42178 Alpha virt. eigenvalues -- 2.42637 2.42826 2.42868 2.43122 2.43632 Alpha virt. eigenvalues -- 2.44191 2.44650 2.44822 2.45284 2.45600 Alpha virt. eigenvalues -- 2.45713 2.45805 2.45949 2.46281 2.46797 Alpha virt. eigenvalues -- 2.47632 2.47763 2.48165 2.48326 2.48569 Alpha virt. eigenvalues -- 2.49295 2.49476 2.50105 2.50359 2.51366 Alpha virt. eigenvalues -- 2.51552 2.51940 2.52189 2.52392 2.52814 Alpha virt. eigenvalues -- 2.52912 2.53561 2.54121 2.54422 2.54776 Alpha virt. eigenvalues -- 2.55249 2.55678 2.55803 2.55918 2.56735 Alpha virt. eigenvalues -- 2.56966 2.57146 2.57883 2.58122 2.58411 Alpha virt. eigenvalues -- 2.58545 2.58715 2.58807 2.59367 2.59678 Alpha virt. eigenvalues -- 2.59980 2.60350 2.60765 2.61558 2.61870 Alpha virt. eigenvalues -- 2.62567 2.62854 2.63335 2.63627 2.64890 Alpha virt. eigenvalues -- 2.65122 2.65349 2.65449 2.66120 2.67135 Alpha virt. eigenvalues -- 2.67420 2.68053 2.68265 2.68857 2.69105 Alpha virt. eigenvalues -- 2.69633 2.70066 2.70203 2.70861 2.70952 Alpha virt. eigenvalues -- 2.71403 2.72100 2.72389 2.72624 2.72776 Alpha virt. eigenvalues -- 2.72978 2.73384 2.75280 2.75417 2.75572 Alpha virt. eigenvalues -- 2.75744 2.76500 2.76798 2.76964 2.77289 Alpha virt. eigenvalues -- 2.78218 2.78698 2.78967 2.79090 2.79684 Alpha virt. eigenvalues -- 2.80184 2.80620 2.80921 2.81452 2.81565 Alpha virt. eigenvalues -- 2.82007 2.82391 2.82443 2.82859 2.83244 Alpha virt. eigenvalues -- 2.83580 2.83772 2.84745 2.84937 2.86289 Alpha virt. eigenvalues -- 2.86968 2.87058 2.87374 2.88147 2.88612 Alpha virt. eigenvalues -- 2.89163 2.91764 2.92795 2.93255 2.93587 Alpha virt. eigenvalues -- 2.94704 2.95063 2.95384 2.95757 2.95944 Alpha virt. eigenvalues -- 2.97759 2.98903 3.00354 3.01426 3.02013 Alpha virt. eigenvalues -- 3.02401 3.03134 3.03772 3.05262 3.05867 Alpha virt. eigenvalues -- 3.06487 3.07770 3.08134 3.08908 3.09096 Alpha virt. eigenvalues -- 3.10151 3.10377 3.11357 3.11480 3.12114 Alpha virt. eigenvalues -- 3.12357 3.12897 3.13056 3.13607 3.14111 Alpha virt. eigenvalues -- 3.14645 3.14812 3.15262 3.15895 3.16020 Alpha virt. eigenvalues -- 3.16190 3.16432 3.17817 3.18307 3.18741 Alpha virt. eigenvalues -- 3.20797 3.21078 3.22086 3.23041 3.25020 Alpha virt. eigenvalues -- 3.25227 3.25649 3.26015 3.26305 3.26756 Alpha virt. eigenvalues -- 3.26791 3.27466 3.29097 3.30484 3.30987 Alpha virt. eigenvalues -- 3.33528 3.34884 3.38039 3.39499 3.39711 Alpha virt. eigenvalues -- 3.41523 3.42583 3.52635 3.54284 3.54517 Alpha virt. eigenvalues -- 3.59358 3.59710 3.91713 5.22656 5.23674 Alpha virt. eigenvalues -- 5.25250 5.25984 5.28869 5.32874 5.33767 Alpha virt. eigenvalues -- 40.26200 40.27088 40.30119 56.43103 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.655727 2 H 0.395155 3 C -0.025060 4 H 0.219351 5 C -0.317336 6 H 0.189104 7 H 0.146837 8 C -0.444861 9 H 0.236276 10 H 0.192476 11 S 0.414036 12 C -0.638406 13 H 0.204964 14 H 0.197397 15 H 0.179200 16 C 0.534234 17 O -0.507222 18 N -0.600059 19 H 0.332295 20 C -0.019968 21 H 0.198154 22 C -0.479132 23 H 0.162624 24 H 0.238514 25 S 0.033910 26 C 0.571167 27 O -0.486475 28 N -0.591325 29 H 0.356476 30 C -0.019390 31 H 0.163969 32 C -0.467638 33 H 0.235909 34 H 0.191687 35 S 0.022919 36 C 0.570336 37 O -0.517819 38 N -0.589679 39 H 0.398417 40 C -0.052492 41 H 0.162123 42 C -0.375258 43 H 0.184050 44 H 0.137467 45 C 0.286329 46 N -0.605051 47 H 0.324938 48 C 0.208577 49 H 0.213666 50 N -0.376779 51 C -0.076102 52 H 0.202831 53 C 0.568337 54 O -0.511591 55 Fe 0.317289 56 C -0.327194 57 C -0.325171 58 C -0.329346 59 C -0.330824 60 N -0.519062 61 C 0.227163 62 C 0.054001 63 C 0.070377 64 C 0.271388 65 C -0.513710 66 C -0.336412 67 C -0.337566 68 C 0.491579 69 O -0.583213 70 O -0.599227 71 N -0.506496 72 C 0.281027 73 C 0.060931 74 C 0.025685 75 C 0.266612 76 C -0.547025 77 C -0.330970 78 C -0.446686 79 N -0.513555 80 C 0.263079 81 C 0.059278 82 C 0.026791 83 C 0.279396 84 C -0.559296 85 C -0.325564 86 C -0.448829 87 N -0.515883 88 C 0.287947 89 C 0.064940 90 C 0.047341 91 C 0.245630 92 C -0.540691 93 C -0.343372 94 C -0.368683 95 C 0.505239 96 O -0.581138 97 O -0.556051 98 H 0.127474 99 H 0.148414 100 H 0.153342 101 H 0.169635 102 H 0.140792 103 H 0.150716 104 H 0.152081 105 H 0.154021 106 H 0.155693 107 H 0.181324 108 H 0.096338 109 H 0.162401 110 H 0.104779 111 H 0.167542 112 H 0.153396 113 H 0.170553 114 H 0.137247 115 H 0.161555 116 H 0.171986 117 H 0.131445 118 H 0.129326 119 H 0.149834 120 H 0.160112 121 H 0.092870 122 H 0.119757 123 H 0.161635 124 H 0.103992 125 H 0.092727 126 H 0.108247 127 H 0.233619 128 H 0.177617 129 H 0.168955 130 C 0.525170 131 O -0.492754 132 C -0.576709 133 H 0.117321 134 H 0.174602 135 H 0.238602 136 N -0.740343 137 H 0.351306 138 H 0.311859 139 C 0.549020 140 O -0.454940 141 C -0.541613 142 H 0.179686 143 H 0.147513 144 H 0.185336 145 N -0.767414 146 H 0.403722 147 H 0.329330 148 C 0.545482 149 O -0.488676 150 C -0.576754 151 H 0.222704 152 H 0.158775 153 H 0.158295 154 N -0.732387 155 H 0.375471 156 H 0.331887 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.260571 3 C 0.194291 5 C 0.018606 8 C -0.016109 11 S 0.414036 12 C -0.056846 16 C 0.534234 17 O -0.507222 18 N -0.267764 20 C 0.178186 22 C -0.077994 25 S 0.033910 26 C 0.571167 27 O -0.486475 28 N -0.234849 30 C 0.144579 32 C -0.040042 35 S 0.022919 36 C 0.570336 37 O -0.517819 38 N -0.191261 40 C 0.109631 42 C -0.053741 45 C 0.286329 46 N -0.280114 48 C 0.422243 50 N -0.376779 51 C 0.126728 53 C 0.568337 54 O -0.511591 55 Fe 0.317289 56 C -0.093575 57 C -0.216924 58 C -0.236619 59 C -0.226832 60 N -0.519062 61 C 0.227163 62 C 0.054001 63 C 0.070377 64 C 0.271388 65 C -0.073647 66 C -0.055020 67 C -0.058406 68 C 0.491579 69 O -0.583213 70 O -0.599227 71 N -0.506496 72 C 0.281027 73 C 0.060931 74 C 0.025685 75 C 0.266612 76 C -0.085231 77 C -0.162015 78 C 0.018300 79 N -0.513555 80 C 0.263079 81 C 0.059278 82 C 0.026791 83 C 0.279396 84 C -0.098154 85 C -0.147946 86 C 0.012367 87 N -0.515883 88 C 0.287947 89 C 0.064940 90 C 0.047341 91 C 0.245630 92 C -0.111461 93 C -0.090390 94 C -0.096363 95 C 0.505239 96 O -0.581138 97 O -0.556051 130 C 0.525170 131 O -0.492754 132 C -0.046184 136 N -0.077179 139 C 0.549020 140 O -0.454940 141 C -0.029079 145 N -0.034362 148 C 0.545482 149 O -0.488676 150 C -0.036980 154 N -0.025029 Electronic spatial extent (au): = 1063148.8082 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -180.5180 Y= 3.2575 Z= -32.9110 Tot= 183.5224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3962.6313 YY= -690.0496 ZZ= -740.0920 XY= 43.6028 XZ= -636.4479 YZ= -40.2361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2165.0403 YY= 1107.5413 ZZ= 1057.4990 XY= 43.6028 XZ= -636.4479 YZ= -40.2361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97410.2202 YYY= -6745.5656 ZZZ= -6077.0428 XYY= -13847.5758 XXY= -1937.7533 XXZ= -14109.4695 XZZ= -14626.6088 YZZ= -2478.3028 YYZ= -2797.1623 XYZ= -1007.7465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2545584.3942 YYYY= -116548.4579 ZZZZ= -61888.8697 XXXY= -148651.5037 XXXZ= -345912.6656 YYYX= -143600.0239 YYYZ= -28175.0047 ZZZX= -122203.6825 ZZZY= -23491.6577 XXYY= -302103.2845 XXZZ= -302978.7980 YYZZ= -35919.2869 XXYZ= -32041.3323 YYXZ= -57867.1060 ZZXY= -53521.9209 N-N= 1.893059240150D+04 E-N=-4.984922279717D+04 KE= 4.994277497472D+03 Leave Link 601 at Tue Apr 1 11:30:33 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.3 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 76065 LenP2D= 221517. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 11:30:34 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 11:30:34 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 11:31:54 2025, MaxMem= 4026531840 cpu: 1439.7 elap: 80.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.10212288D+01 1.28158056D+00-1.29482029D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006904051 0.000005185 0.002248537 2 1 0.008410194 -0.001260437 -0.004142579 3 6 0.000039796 -0.002124560 0.000506330 4 1 0.000365706 0.000670433 -0.000161195 5 6 0.000811978 -0.000075934 -0.001449481 6 1 0.000717669 -0.001292403 0.000617595 7 1 -0.000109670 0.000870347 0.000148265 8 6 -0.000590673 0.001079202 0.001491301 9 1 -0.000150109 -0.000096574 -0.000706703 10 1 0.000129724 -0.000383682 0.000185570 11 16 0.000344311 -0.001561534 0.001668478 12 6 -0.000301974 -0.001228335 -0.000489557 13 1 -0.000306880 0.000391091 -0.000353066 14 1 0.000988108 0.000404377 -0.000088455 15 1 0.000238336 0.000493372 -0.000047659 16 6 0.009803796 0.001877777 0.000804200 17 8 -0.006358024 0.000631614 -0.000314907 18 7 -0.000884751 0.005879727 0.001485667 19 1 -0.000558837 -0.001333652 -0.000430809 20 6 -0.000436963 -0.003419652 0.001498535 21 1 0.000557290 -0.000559393 -0.000475419 22 6 -0.000063760 -0.000619287 -0.001116237 23 1 0.000507597 0.000418002 0.000159983 24 1 -0.001745254 -0.000531657 0.000053381 25 16 0.002538542 0.004726796 -0.001306751 26 6 -0.006347175 -0.006648264 0.003082597 27 8 0.003097574 0.006056290 -0.002722396 28 7 0.003445922 0.005907741 0.000273603 29 1 -0.001006738 -0.001570366 -0.000543727 30 6 0.000000298 -0.002349011 -0.000107286 31 1 0.000105168 0.000680874 -0.000018557 32 6 -0.000651306 0.000590836 -0.000437248 33 1 -0.001556497 -0.000906146 0.000297517 34 1 -0.000075175 -0.000205211 -0.000514841 35 16 0.002694238 0.002949984 0.002925031 36 6 -0.003211127 0.000237516 -0.004835952 37 8 0.003486855 0.000100454 0.002961590 38 7 0.002398947 0.002838505 0.002811994 39 1 -0.001157339 -0.001683928 -0.000643756 40 6 0.000262814 -0.000049142 -0.001332746 41 1 -0.000190217 -0.000053636 -0.000010675 42 6 -0.001728950 -0.001592119 0.000015616 43 1 -0.000020620 0.000086650 0.000056633 44 1 0.000964969 0.000208232 0.000022076 45 6 -0.000733306 0.001045314 -0.000509984 46 7 0.005786627 -0.000089950 0.001450184 47 1 -0.001111467 -0.000030079 -0.000311952 48 6 -0.004833001 0.000848757 -0.001300617 49 1 -0.001334916 -0.000605550 0.000046604 50 7 0.002974078 -0.000586896 0.001127983 51 6 0.000023145 -0.001872748 0.000482047 52 1 -0.001514355 -0.000845939 -0.000393480 53 6 -0.004801515 -0.003569122 -0.001649766 54 8 0.002728206 0.002340785 0.000849626 55 26 -0.003280517 0.004481947 -0.004539184 56 6 -0.002998673 0.004378545 0.020682580 57 6 0.006960237 -0.023071037 0.005168633 58 6 0.005458465 -0.003723253 -0.023132969 59 6 -0.003218119 0.012243103 -0.004524126 60 7 0.001746499 -0.013610109 0.012547436 61 6 -0.000205777 0.013158213 -0.012126678 62 6 -0.000211929 0.001466096 0.000852647 63 6 -0.000068081 0.003196184 0.001250308 64 6 0.000727351 0.011992100 -0.022348346 65 6 -0.000577469 -0.001364801 -0.000147574 66 6 -0.001446865 -0.002252121 0.002266574 67 6 0.000678509 0.002157836 0.003436636 68 6 -0.002651017 0.004335047 -0.023260584 69 8 0.010541871 -0.003002352 0.001504361 70 8 -0.014035103 -0.000499289 0.013463877 71 7 0.005790235 -0.009179552 -0.008283559 72 6 -0.005907204 0.013783260 0.003094475 73 6 0.003019172 -0.008697424 0.004640102 74 6 -0.002233934 0.003952938 0.006619111 75 6 -0.009232025 0.023143046 0.008306532 76 6 -0.000719815 -0.000154245 0.000459433 77 6 -0.002780416 -0.007938135 0.003424998 78 6 0.001064114 0.001402673 -0.000406881 79 7 -0.001584055 0.009109257 -0.007093807 80 6 -0.002060467 0.000588353 0.017847883 81 6 0.002921498 -0.004529790 -0.013853790 82 6 0.003365736 -0.011497810 0.005077180 83 6 -0.001585414 -0.001176994 0.019574334 84 6 0.000132175 -0.000737279 -0.000240534 85 6 -0.002889242 -0.004880543 -0.006237248 86 6 0.001236680 0.001029007 0.001024294 87 7 -0.009583852 0.022230951 0.018806494 88 6 0.004563019 -0.007783072 -0.020521140 89 6 0.003452912 -0.003523349 -0.002940310 90 6 0.005227052 0.003632707 -0.006359297 91 6 0.008913958 -0.023565675 0.000458583 92 6 0.000305220 -0.000572507 -0.001556318 93 6 -0.012766880 0.000242632 -0.001667100 94 6 0.014110380 -0.007421538 -0.007667575 95 6 -0.023536228 0.020070324 0.024994398 96 8 0.002318063 -0.018900212 -0.008770973 97 8 0.014055447 -0.006772506 -0.009825321 98 1 0.000169752 0.001379708 0.001108156 99 1 -0.000854283 0.000567841 0.000912899 100 1 0.000171344 -0.001019239 0.000042932 101 1 -0.000194252 0.000814582 -0.000534113 102 1 -0.000557558 0.001033162 -0.000644631 103 1 -0.000361883 0.001084717 0.000848573 104 1 0.000259649 -0.000579795 -0.000149268 105 1 0.000107880 -0.000636179 -0.001165244 106 1 0.000119870 0.000848499 -0.001009491 107 1 -0.000152249 -0.000717020 0.000384947 108 1 0.000905390 0.001557711 -0.000439267 109 1 -0.000765711 -0.000543399 0.000253076 110 1 0.000157774 -0.001215928 0.001235677 111 1 0.000947326 0.004391232 0.003277878 112 1 -0.000031712 0.000127017 -0.000511735 113 1 0.000900097 -0.000349652 -0.000453534 114 1 -0.000818038 0.000624429 0.001383599 115 1 0.000172875 -0.000502575 0.000019125 116 1 0.000827626 -0.000264015 0.000658778 117 1 -0.000850464 0.001277611 -0.000969776 118 1 0.000510338 -0.000647935 0.001179397 119 1 0.002029252 -0.001097824 0.000470206 120 1 -0.000086949 -0.000862128 -0.001216521 121 1 0.000704334 0.000653034 0.002531168 122 1 -0.000807767 -0.000271543 -0.001702557 123 1 -0.000273849 0.000691052 0.000871956 124 1 -0.000212833 0.000321072 0.001380585 125 1 -0.000908292 0.001223134 -0.000527385 126 1 -0.000288321 -0.000598213 -0.000560868 127 1 -0.001181254 -0.001657359 0.001013767 128 1 0.000423935 0.000345032 -0.000024773 129 1 0.000331032 0.000193426 -0.000009433 130 6 0.000748863 0.001129007 -0.001379167 131 8 -0.003411023 -0.000334139 0.001344965 132 6 0.000349309 -0.000280574 -0.000017991 133 1 -0.001494249 -0.000427255 0.000335030 134 1 0.000523291 0.001306686 -0.000406903 135 1 0.002411174 -0.000099481 0.000868876 136 7 -0.005595144 -0.002714271 -0.000891994 137 1 0.002557654 0.000378464 0.000438979 138 1 0.000578935 0.000307875 0.000217297 139 6 0.002139018 -0.006985315 -0.001049400 140 8 -0.000186822 0.003851785 0.000275950 141 6 -0.000469227 0.001340594 -0.000031846 142 1 0.000138595 0.000213766 0.000107238 143 1 0.000040931 -0.000115899 -0.000293743 144 1 -0.000124992 -0.000109861 -0.000139031 145 7 0.005259785 0.003876594 0.000529825 146 1 -0.001097819 -0.000486220 -0.000833749 147 1 -0.000337404 -0.000879586 0.000008173 148 6 -0.005507587 -0.006792309 0.000321604 149 8 0.003772913 0.002878794 0.000973247 150 6 -0.000268650 0.000545255 -0.000461378 151 1 0.000051292 -0.000130929 -0.000003640 152 1 -0.000287209 -0.000020748 0.000095115 153 1 0.000327858 0.000189315 -0.000253257 154 7 0.004370547 0.001472694 0.002025467 155 1 -0.001661474 -0.000199594 -0.000250212 156 1 -0.000974370 -0.000020379 -0.000036276 ------------------------------------------------------------------- Cartesian Forces: Max 0.024994398 RMS 0.005328755 Leave Link 716 at Tue Apr 1 11:31:54 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026516042 RMS 0.003432449 Search for a local minimum. Step number 1 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34324D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00238 0.00244 0.00245 Eigenvalues --- 0.00259 0.00268 0.00310 0.00326 0.00327 Eigenvalues --- 0.00390 0.00400 0.00511 0.00534 0.00541 Eigenvalues --- 0.00690 0.00764 0.00770 0.00772 0.00775 Eigenvalues --- 0.00783 0.00792 0.00795 0.00936 0.00947 Eigenvalues --- 0.00950 0.00950 0.01073 0.01099 0.01101 Eigenvalues --- 0.01103 0.01117 0.01167 0.01204 0.01231 Eigenvalues --- 0.01243 0.01270 0.01327 0.01335 0.01347 Eigenvalues --- 0.01370 0.01406 0.01421 0.01431 0.01483 Eigenvalues --- 0.01529 0.01591 0.01604 0.01614 0.01631 Eigenvalues --- 0.01670 0.01712 0.01738 0.01745 0.01763 Eigenvalues --- 0.01847 0.01874 0.01880 0.01916 0.01931 Eigenvalues --- 0.01944 0.01949 0.01964 0.01972 0.01996 Eigenvalues --- 0.02009 0.02029 0.02047 0.02059 0.02061 Eigenvalues --- 0.02074 0.02087 0.02090 0.02157 0.02175 Eigenvalues --- 0.02192 0.02207 0.02233 0.02290 0.02297 Eigenvalues --- 0.02309 0.02365 0.02438 0.02451 0.02498 Eigenvalues --- 0.02863 0.02888 0.03188 0.03359 0.03624 Eigenvalues --- 0.03786 0.03801 0.03855 0.03883 0.03937 Eigenvalues --- 0.04098 0.04222 0.04250 0.04263 0.04365 Eigenvalues --- 0.04377 0.04474 0.04508 0.04626 0.04796 Eigenvalues --- 0.04940 0.05046 0.05062 0.05185 0.05224 Eigenvalues --- 0.05232 0.05270 0.05277 0.05327 0.05382 Eigenvalues --- 0.05387 0.05463 0.05512 0.05559 0.05585 Eigenvalues --- 0.05628 0.05640 0.05729 0.05907 0.06176 Eigenvalues --- 0.06272 0.06304 0.06401 0.06781 0.06862 Eigenvalues --- 0.06903 0.07028 0.07063 0.07110 0.07112 Eigenvalues --- 0.07121 0.07145 0.07203 0.07203 0.07220 Eigenvalues --- 0.07222 0.07315 0.07465 0.07466 0.07528 Eigenvalues --- 0.07560 0.07837 0.07864 0.08041 0.08561 Eigenvalues --- 0.08802 0.09033 0.09127 0.09325 0.09457 Eigenvalues --- 0.09553 0.09610 0.09758 0.10163 0.11079 Eigenvalues --- 0.11240 0.11711 0.12045 0.12180 0.12378 Eigenvalues --- 0.12628 0.12704 0.12715 0.12771 0.12932 Eigenvalues --- 0.12954 0.13525 0.13951 0.14042 0.14414 Eigenvalues --- 0.14748 0.14909 0.15314 0.15378 0.15762 Eigenvalues --- 0.15845 0.15970 0.15987 0.15991 0.15996 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16049 Eigenvalues --- 0.16870 0.17231 0.17331 0.17596 0.17832 Eigenvalues --- 0.17884 0.18576 0.18759 0.18882 0.18959 Eigenvalues --- 0.19049 0.19225 0.19662 0.20122 0.20306 Eigenvalues --- 0.20972 0.21184 0.21883 0.21945 0.21959 Eigenvalues --- 0.21974 0.21979 0.22017 0.22076 0.22151 Eigenvalues --- 0.22274 0.22372 0.22389 0.22833 0.22916 Eigenvalues --- 0.22927 0.23121 0.23569 0.23627 0.23711 Eigenvalues --- 0.23723 0.23741 0.23792 0.23799 0.24119 Eigenvalues --- 0.24229 0.24449 0.24658 0.24855 0.24896 Eigenvalues --- 0.24903 0.24923 0.24933 0.24939 0.24954 Eigenvalues --- 0.24955 0.24956 0.24959 0.24972 0.24982 Eigenvalues --- 0.24983 0.24985 0.24989 0.24994 0.24995 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26828 0.27482 0.27938 0.28019 0.28282 Eigenvalues --- 0.28325 0.28359 0.28432 0.28527 0.28669 Eigenvalues --- 0.28689 0.28726 0.29127 0.29639 0.30437 Eigenvalues --- 0.30606 0.30655 0.31569 0.31786 0.32361 Eigenvalues --- 0.32411 0.32451 0.32510 0.32558 0.32608 Eigenvalues --- 0.32940 0.33025 0.33764 0.33839 0.33846 Eigenvalues --- 0.33866 0.33891 0.33891 0.33916 0.33927 Eigenvalues --- 0.33936 0.33955 0.33960 0.33965 0.33966 Eigenvalues --- 0.33969 0.33994 0.34045 0.34123 0.34143 Eigenvalues --- 0.34170 0.34174 0.34180 0.34210 0.34226 Eigenvalues --- 0.34236 0.34245 0.34266 0.34275 0.34281 Eigenvalues --- 0.34323 0.34324 0.34328 0.34336 0.34349 Eigenvalues --- 0.34366 0.34373 0.34376 0.34407 0.34411 Eigenvalues --- 0.34414 0.34423 0.34427 0.34429 0.34449 Eigenvalues --- 0.34455 0.34473 0.34481 0.34522 0.34536 Eigenvalues --- 0.34565 0.34607 0.34613 0.34650 0.34655 Eigenvalues --- 0.34667 0.34684 0.34696 0.34733 0.34902 Eigenvalues --- 0.35229 0.35464 0.35585 0.35606 0.35701 Eigenvalues --- 0.35935 0.36141 0.36296 0.36717 0.36864 Eigenvalues --- 0.37430 0.37456 0.37464 0.37957 0.38345 Eigenvalues --- 0.39229 0.39646 0.41567 0.41982 0.42042 Eigenvalues --- 0.42436 0.43236 0.43529 0.43706 0.43999 Eigenvalues --- 0.44649 0.44804 0.45256 0.45377 0.45493 Eigenvalues --- 0.45944 0.45956 0.45998 0.46046 0.46081 Eigenvalues --- 0.47676 0.47700 0.48489 0.48628 0.48736 Eigenvalues --- 0.48962 0.49094 0.49161 0.49206 0.49320 Eigenvalues --- 0.50118 0.51411 0.51801 0.52211 0.52237 Eigenvalues --- 0.52412 0.53826 0.54021 0.54321 0.56410 Eigenvalues --- 0.58548 0.76642 0.81581 0.84190 0.84629 Eigenvalues --- 0.88176 0.89495 0.90689 0.91298 0.91577 Eigenvalues --- 0.92240 0.92961 RFO step: Lambda=-4.79022840D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.20756687 RMS(Int)= 0.00972961 Iteration 2 RMS(Cart)= 0.18316164 RMS(Int)= 0.00399158 Iteration 3 RMS(Cart)= 0.01050969 RMS(Int)= 0.00012498 Iteration 4 RMS(Cart)= 0.00004371 RMS(Int)= 0.00012364 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012364 ITry= 1 IFail=0 DXMaxC= 2.70D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94080 0.00796 0.00000 0.01483 0.01483 1.95563 R2 2.75153 0.00001 0.00000 0.00001 0.00001 2.75155 R3 2.60675 0.00006 0.00000 0.00010 0.00010 2.60685 R4 2.07255 0.00027 0.00000 0.00062 0.00062 2.07317 R5 2.91360 -0.00097 0.00000 -0.00262 -0.00262 2.91099 R6 2.91526 -0.00094 0.00000 -0.00253 -0.00253 2.91273 R7 2.07340 0.00048 0.00000 0.00110 0.00110 2.07450 R8 2.06435 0.00066 0.00000 0.00150 0.00150 2.06585 R9 2.88689 -0.00244 0.00000 -0.00635 -0.00635 2.88055 R10 2.06247 -0.00023 0.00000 -0.00052 -0.00052 2.06195 R11 2.06781 -0.00025 0.00000 -0.00057 -0.00057 2.06724 R12 3.48490 0.00065 0.00000 0.00209 0.00209 3.48699 R13 3.44911 -0.00001 0.00000 -0.00002 -0.00002 3.44909 R14 4.63120 -0.00279 0.00000 -0.01975 -0.01975 4.61145 R15 2.06623 0.00014 0.00000 0.00032 0.00032 2.06655 R16 2.06219 0.00028 0.00000 0.00064 0.00064 2.06283 R17 2.06700 0.00026 0.00000 0.00060 0.00060 2.06760 R18 2.32341 0.00300 0.00000 0.00279 0.00279 2.32620 R19 2.55741 0.00305 0.00000 0.00462 0.00462 2.56203 R20 1.91679 0.00034 0.00000 0.00061 0.00061 1.91740 R21 2.75203 0.00259 0.00000 0.00549 0.00549 2.75752 R22 2.60558 -0.00258 0.00000 -0.00426 -0.00426 2.60132 R23 2.06745 -0.00054 0.00000 -0.00123 -0.00123 2.06622 R24 2.91203 0.00098 0.00000 0.00263 0.00263 2.91467 R25 2.91001 0.00020 0.00000 0.00054 0.00054 2.91055 R26 2.07027 0.00049 0.00000 0.00112 0.00112 2.07139 R27 2.06637 0.00031 0.00000 0.00071 0.00071 2.06708 R28 3.46083 -0.00025 0.00000 -0.00078 -0.00078 3.46005 R29 3.54412 0.00451 0.00000 0.01567 0.01567 3.55978 R30 2.33785 -0.00663 0.00000 -0.00637 -0.00637 2.33148 R31 2.53900 0.00458 0.00000 0.00669 0.00669 2.54569 R32 1.91407 0.00094 0.00000 0.00167 0.00167 1.91575 R33 2.75164 0.00037 0.00000 0.00077 0.00077 2.75242 R34 2.59747 -0.00386 0.00000 -0.00628 -0.00628 2.59119 R35 2.07089 0.00024 0.00000 0.00056 0.00056 2.07145 R36 2.90459 0.00039 0.00000 0.00126 0.00126 2.90585 R37 2.91524 -0.00015 0.00000 0.00032 0.00032 2.91556 R38 2.06615 0.00029 0.00000 0.00066 0.00066 2.06681 R39 2.06706 -0.00022 0.00000 -0.00050 -0.00050 2.06656 R40 3.48220 -0.00102 0.00000 -0.00242 -0.00243 3.47977 R41 3.53868 0.00309 0.00000 0.01074 0.01074 3.54942 R42 2.32617 0.00435 0.00000 0.00408 0.00408 2.33025 R43 2.57211 -0.00184 0.00000 -0.00269 -0.00269 2.56941 R44 1.93156 0.00041 0.00000 0.00074 0.00074 1.93231 R45 2.75719 -0.00079 0.00000 -0.00112 -0.00113 2.75606 R46 2.06642 -0.00005 0.00000 -0.00012 -0.00012 2.06630 R47 2.91239 0.00053 0.00000 0.00169 0.00169 2.91408 R48 2.92274 -0.00029 0.00000 -0.00079 -0.00079 2.92195 R49 2.06172 0.00002 0.00000 0.00006 0.00006 2.06177 R50 2.07439 0.00079 0.00000 0.00182 0.00182 2.07620 R51 2.82883 -0.00004 0.00000 -0.00023 -0.00023 2.82859 R52 2.61996 0.00162 0.00000 0.00358 0.00358 2.62354 R53 2.59414 0.00108 0.00000 0.00159 0.00158 2.59573 R54 1.90895 -0.00108 0.00000 -0.00190 -0.00190 1.90705 R55 2.56469 0.00332 0.00000 0.00536 0.00537 2.57005 R56 2.03861 0.00064 0.00000 0.00140 0.00140 2.04001 R57 2.50064 -0.00323 0.00000 -0.00488 -0.00488 2.49577 R58 2.61061 -0.00320 0.00000 -0.00599 -0.00600 2.60461 R59 3.85417 -0.00107 0.00000 -0.00623 -0.00623 3.84794 R60 2.03621 0.00035 0.00000 0.00076 0.00076 2.03697 R61 2.33167 0.00055 0.00000 0.00052 0.00052 2.33219 R62 2.56013 0.00264 0.00000 0.00401 0.00401 2.56414 R63 3.78730 0.00234 0.00000 0.00592 0.00576 3.79306 R64 3.86518 0.00243 0.00000 0.00875 0.00869 3.87387 R65 3.83853 0.00275 0.00000 0.01139 0.01138 3.84991 R66 3.77309 0.00502 0.00000 0.02049 0.02037 3.79346 R67 2.59457 0.01329 0.00000 0.02199 0.02206 2.61663 R68 2.68265 -0.01354 0.00000 -0.02424 -0.02416 2.65850 R69 2.05835 0.00162 0.00000 0.00364 0.00364 2.06199 R70 2.66853 -0.01509 0.00000 -0.02705 -0.02696 2.64157 R71 2.60451 0.01316 0.00000 0.02247 0.02258 2.62709 R72 2.04929 0.00056 0.00000 0.00125 0.00125 2.05054 R73 2.67410 -0.01357 0.00000 -0.02436 -0.02438 2.64972 R74 2.60072 0.01355 0.00000 0.02282 0.02280 2.62352 R75 2.04702 0.00152 0.00000 0.00337 0.00337 2.05040 R76 2.66682 -0.00728 0.00000 -0.01236 -0.01229 2.65453 R77 2.59610 0.00864 0.00000 0.01408 0.01414 2.61024 R78 2.04736 0.00143 0.00000 0.00317 0.00317 2.05053 R79 2.63688 -0.00781 0.00000 -0.01514 -0.01524 2.62164 R80 2.55178 0.01125 0.00000 0.01745 0.01743 2.56920 R81 2.76948 -0.00027 0.00000 -0.00182 -0.00188 2.76760 R82 2.58156 0.00004 0.00000 0.00026 0.00035 2.58191 R83 2.83489 0.00020 0.00000 0.00048 0.00048 2.83537 R84 2.76619 -0.00362 0.00000 -0.00643 -0.00634 2.75985 R85 2.83046 0.00010 0.00000 0.00024 0.00024 2.83070 R86 2.07044 -0.00010 0.00000 -0.00022 -0.00022 2.07022 R87 2.07473 0.00175 0.00000 0.00404 0.00404 2.07877 R88 2.06192 0.00022 0.00000 0.00050 0.00050 2.06242 R89 2.93286 0.00205 0.00000 0.00567 0.00567 2.93854 R90 2.06526 0.00104 0.00000 0.00236 0.00236 2.06761 R91 2.07124 0.00041 0.00000 0.00094 0.00094 2.07217 R92 2.89739 0.01030 0.00000 0.02714 0.02714 2.92453 R93 2.07398 0.00081 0.00000 0.00188 0.00188 2.07586 R94 2.06869 -0.00096 0.00000 -0.00219 -0.00219 2.06650 R95 2.37074 0.00344 0.00000 0.00356 0.00356 2.37430 R96 2.39779 0.01518 0.00000 0.01667 0.01667 2.41446 R97 2.60868 -0.00378 0.00000 -0.00683 -0.00683 2.60185 R98 2.55202 0.01329 0.00000 0.02063 0.02062 2.57264 R99 2.75851 -0.00654 0.00000 -0.01517 -0.01518 2.74333 R100 2.59264 0.00682 0.00000 0.01108 0.01111 2.60375 R101 2.83398 0.00179 0.00000 0.00431 0.00431 2.83829 R102 2.77463 -0.00567 0.00000 -0.01116 -0.01114 2.76350 R103 2.84537 -0.00182 0.00000 -0.00444 -0.00444 2.84093 R104 2.07038 0.00052 0.00000 0.00119 0.00119 2.07157 R105 2.07557 0.00084 0.00000 0.00195 0.00195 2.07752 R106 2.06318 0.00121 0.00000 0.00276 0.00276 2.06593 R107 2.90698 -0.00052 0.00000 -0.00138 -0.00138 2.90559 R108 2.06458 -0.00002 0.00000 -0.00005 -0.00005 2.06453 R109 2.06611 0.00030 0.00000 0.00067 0.00067 2.06679 R110 2.06951 -0.00028 0.00000 -0.00064 -0.00064 2.06887 R111 2.06934 0.00170 0.00000 0.00390 0.00390 2.07324 R112 2.61135 -0.00147 0.00000 -0.00302 -0.00307 2.60828 R113 2.55212 0.00783 0.00000 0.01273 0.01276 2.56489 R114 2.76890 -0.00959 0.00000 -0.02160 -0.02163 2.74727 R115 2.58420 0.00963 0.00000 0.01549 0.01551 2.59971 R116 2.83326 0.00243 0.00000 0.00584 0.00584 2.83910 R117 2.78312 -0.00915 0.00000 -0.01991 -0.01987 2.76325 R118 2.84475 -0.00241 0.00000 -0.00626 -0.00625 2.83850 R119 2.07453 0.00051 0.00000 0.00118 0.00118 2.07571 R120 2.07515 0.00090 0.00000 0.00207 0.00207 2.07722 R121 2.06111 0.00132 0.00000 0.00298 0.00298 2.06409 R122 2.90578 -0.00052 0.00000 -0.00138 -0.00138 2.90440 R123 2.06387 -0.00020 0.00000 -0.00045 -0.00045 2.06341 R124 2.06569 0.00040 0.00000 0.00091 0.00091 2.06660 R125 2.06977 -0.00022 0.00000 -0.00051 -0.00051 2.06926 R126 2.06918 0.00158 0.00000 0.00363 0.00363 2.07281 R127 2.66522 -0.01833 0.00000 -0.03558 -0.03564 2.62959 R128 2.52676 0.01967 0.00000 0.02971 0.02970 2.55646 R129 2.73445 0.00516 0.00000 0.00882 0.00881 2.74326 R130 2.58377 0.00001 0.00000 -0.00003 0.00002 2.58380 R131 2.83221 0.00057 0.00000 0.00136 0.00136 2.83357 R132 2.79770 -0.00585 0.00000 -0.01133 -0.01129 2.78641 R133 2.81030 0.00917 0.00000 0.02126 0.02126 2.83156 R134 2.07388 0.00156 0.00000 0.00361 0.00361 2.07749 R135 2.07406 0.00110 0.00000 0.00254 0.00254 2.07659 R136 2.06580 0.00091 0.00000 0.00208 0.00208 2.06788 R137 2.94775 -0.00058 0.00000 -0.00163 -0.00163 2.94612 R138 2.06786 0.00074 0.00000 0.00170 0.00170 2.06956 R139 2.06789 0.00260 0.00000 0.00594 0.00594 2.07383 R140 3.02364 -0.00094 0.00000 -0.00293 -0.00293 3.02071 R141 2.06308 0.00123 0.00000 0.00278 0.00278 2.06586 R142 2.07515 -0.00098 0.00000 -0.00227 -0.00227 2.07288 R143 2.35512 0.01204 0.00000 0.01204 0.01204 2.36716 R144 2.35732 0.01604 0.00000 0.01612 0.01612 2.37344 R145 2.32215 0.00158 0.00000 0.00147 0.00147 2.32362 R146 2.87101 0.00007 0.00000 0.00018 0.00018 2.87118 R147 2.07383 0.00150 0.00000 0.00345 0.00345 2.07728 R148 2.06648 0.00018 0.00000 0.00041 0.00041 2.06689 R149 2.06540 0.00227 0.00000 0.00518 0.00518 2.07057 R150 1.90779 0.00083 0.00000 0.00146 0.00146 1.90925 R151 1.90740 -0.00056 0.00000 -0.00099 -0.00099 1.90642 R152 2.31598 -0.00037 0.00000 -0.00034 -0.00034 2.31564 R153 2.86771 0.00140 0.00000 0.00353 0.00353 2.87124 R154 2.06767 0.00027 0.00000 0.00062 0.00062 2.06829 R155 2.06717 0.00029 0.00000 0.00065 0.00065 2.06782 R156 2.06883 0.00010 0.00000 0.00023 0.00023 2.06907 R157 1.93508 -0.00125 0.00000 -0.00230 -0.00230 1.93278 R158 1.90834 -0.00065 0.00000 -0.00115 -0.00115 1.90719 R159 2.31917 0.00381 0.00000 0.00351 0.00351 2.32268 R160 2.86677 0.00082 0.00000 0.00207 0.00207 2.86884 R161 2.06859 0.00001 0.00000 0.00002 0.00002 2.06861 R162 2.07387 0.00022 0.00000 0.00052 0.00052 2.07439 R163 2.06239 0.00043 0.00000 0.00097 0.00097 2.06336 R164 1.92385 0.00037 0.00000 0.00067 0.00067 1.92452 R165 1.91540 -0.00037 0.00000 -0.00066 -0.00066 1.91474 A1 2.04756 -0.00071 0.00000 -0.00828 -0.00849 2.03907 A2 2.03147 0.00205 0.00000 0.00360 0.00330 2.03477 A3 2.10566 -0.00267 0.00000 -0.01143 -0.01167 2.09400 A4 1.87652 -0.00001 0.00000 -0.00793 -0.00789 1.86863 A5 1.94699 -0.00598 0.00000 -0.02677 -0.02675 1.92024 A6 2.00292 0.00115 0.00000 0.00235 0.00245 2.00537 A7 1.92434 0.00202 0.00000 0.01266 0.01239 1.93673 A8 1.81174 -0.00040 0.00000 0.00838 0.00820 1.81994 A9 1.89610 0.00370 0.00000 0.01437 0.01426 1.91036 A10 1.90769 -0.00127 0.00000 -0.02084 -0.02138 1.88631 A11 1.89349 0.00093 0.00000 0.01839 0.01793 1.91142 A12 1.99689 -0.00006 0.00000 -0.00081 -0.00148 1.99542 A13 1.87529 0.00062 0.00000 0.00493 0.00546 1.88075 A14 1.85839 -0.00393 0.00000 -0.03527 -0.03559 1.82280 A15 1.92829 0.00363 0.00000 0.03238 0.03214 1.96042 A16 1.92364 -0.01004 0.00000 -0.04457 -0.04413 1.87951 A17 1.93073 -0.00396 0.00000 -0.00153 -0.00245 1.92828 A18 1.99560 0.02652 0.00000 0.09336 0.09320 2.08880 A19 1.88320 0.00312 0.00000 -0.00600 -0.00677 1.87642 A20 1.83468 -0.00695 0.00000 -0.02255 -0.02155 1.81314 A21 1.89067 -0.00973 0.00000 -0.02404 -0.02543 1.86524 A22 1.75671 0.00873 0.00000 0.02864 0.02950 1.78622 A23 1.92164 -0.02049 0.00000 -0.10077 -0.10069 1.82095 A24 1.97097 0.00725 0.00000 0.03035 0.03073 2.00169 A25 1.90264 0.00121 0.00000 0.00622 0.00622 1.90886 A26 1.86668 -0.00089 0.00000 -0.00437 -0.00437 1.86231 A27 1.94033 -0.00005 0.00000 -0.00070 -0.00071 1.93961 A28 1.91051 0.00034 0.00000 0.00256 0.00257 1.91308 A29 1.93248 -0.00024 0.00000 -0.00005 -0.00006 1.93242 A30 1.90990 -0.00037 0.00000 -0.00371 -0.00373 1.90618 A31 2.09647 0.00929 0.00000 0.02790 0.02790 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2.35708 0.00005 0.00000 0.00070 0.00070 2.35778 D452 -1.82888 -0.00007 0.00000 -0.00019 -0.00019 -1.82907 D453 0.23504 0.00017 0.00000 0.00157 0.00157 0.23661 Item Value Threshold Converged? Maximum Force 0.026516 0.002500 NO RMS Force 0.003432 0.001667 NO Maximum Displacement 2.700353 0.010000 NO RMS Displacement 0.386153 0.006667 NO Predicted change in Energy=-3.089124D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 11:31:55 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 16.258277 -1.752731 2.101175 2 1 0 17.016574 -1.929242 1.419419 3 6 0 15.467898 -0.545374 1.907044 4 1 0 15.437958 -0.021788 2.870647 5 6 0 16.110830 0.336786 0.820144 6 1 0 16.479643 -0.320548 0.022015 7 1 0 15.352057 0.993848 0.386991 8 6 0 17.344910 1.103088 1.282074 9 1 0 18.070929 0.374185 1.645629 10 1 0 17.803070 1.633129 0.441931 11 16 0 17.202835 2.314884 2.666366 12 6 0 15.999076 3.518990 2.008815 13 1 0 15.014442 3.047905 1.941975 14 1 0 15.962011 4.346026 2.720314 15 1 0 16.313895 3.898176 1.031971 16 6 0 13.985852 -0.788681 1.560496 17 8 0 13.194181 0.142498 1.414017 18 7 0 20.988226 10.899074 -0.128120 19 1 0 20.844671 10.815823 -1.129102 20 6 0 21.042474 9.633361 0.595988 21 1 0 20.099205 9.454801 1.119318 22 6 0 21.334323 8.488747 -0.395780 23 1 0 22.275192 8.699428 -0.917210 24 1 0 21.453725 7.542960 0.140638 25 16 0 20.091774 8.286454 -1.725301 26 6 0 22.126943 9.620653 1.689594 27 8 0 21.944812 8.963769 2.717947 28 7 0 21.596836 9.382374 6.148058 29 1 0 20.611109 9.485511 5.934904 30 6 0 21.962043 8.299402 7.050960 31 1 0 22.205147 8.689231 8.046205 32 6 0 20.822242 7.271400 7.143768 33 1 0 20.665994 6.798602 6.169988 34 1 0 21.106985 6.499512 7.864198 35 16 0 19.234684 8.053616 7.652308 36 6 0 23.241990 7.572278 6.589004 37 8 0 24.094921 7.210929 7.402949 38 7 0 23.319519 7.308694 5.257377 39 1 0 22.684222 7.772636 4.604134 40 6 0 24.558784 6.780570 4.698486 41 1 0 24.969241 6.096753 5.446504 42 6 0 24.331898 6.054173 3.357283 43 1 0 24.049281 6.798263 2.611072 44 1 0 25.297670 5.645830 3.029203 45 6 0 23.288806 4.980958 3.383028 46 7 0 23.540452 3.661297 3.733158 47 1 0 24.432461 3.272851 4.001204 48 6 0 22.377050 2.964097 3.632930 49 1 0 22.284513 1.907115 3.831934 50 7 0 21.395472 3.759573 3.248250 51 6 0 21.947414 5.012451 3.088995 52 1 0 21.354615 5.862496 2.792481 53 6 0 25.515120 7.985839 4.544959 54 8 0 25.605729 8.649128 3.508167 55 26 0 19.466278 3.183860 2.943224 56 6 0 20.060330 -0.092883 3.718990 57 6 0 20.262073 2.560798 -0.315504 58 6 0 18.569241 6.399704 2.100811 59 6 0 18.847472 3.865051 6.222444 60 7 0 20.059550 1.569042 1.909181 61 6 0 20.161759 0.270528 2.386727 62 6 0 20.393909 -0.660013 1.279879 63 6 0 20.559593 0.107823 0.161969 64 6 0 20.325512 1.487949 0.578353 65 6 0 20.820563 -0.323120 -1.248710 66 6 0 20.267137 -2.151333 1.385411 67 6 0 18.778100 -2.586131 1.493869 68 6 0 17.888337 -2.189216 0.291444 69 8 0 18.414086 -2.241055 -0.848514 70 8 0 16.673455 -1.884853 0.544184 71 7 0 19.408840 4.283228 1.213936 72 6 0 19.814617 3.844919 -0.026595 73 6 0 19.652736 4.898168 -1.012455 74 6 0 19.130512 5.983418 -0.343148 75 6 0 19.004690 5.573480 1.054948 76 6 0 19.982944 4.744096 -2.469544 77 6 0 18.706276 7.314744 -0.897826 78 6 0 17.592170 7.202992 -1.951588 79 7 0 18.800686 4.812935 3.969684 80 6 0 18.508344 6.055368 3.444358 81 6 0 18.155500 6.982962 4.506709 82 6 0 18.241787 6.273592 5.682259 83 6 0 18.648698 4.918154 5.314317 84 6 0 17.837806 8.433108 4.275814 85 6 0 18.021970 6.731684 7.095780 86 6 0 16.608997 7.264746 7.381342 87 7 0 19.509890 2.108401 4.637682 88 6 0 19.224338 2.571415 5.918462 89 6 0 19.369921 1.497299 6.884088 90 6 0 19.726642 0.373911 6.191109 91 6 0 19.779833 0.790192 4.777587 92 6 0 19.145244 1.643159 8.359431 93 6 0 19.990262 -1.016759 6.682768 94 6 0 18.845561 -2.027371 6.368332 95 6 0 19.371466 -3.379929 5.698123 96 8 0 18.669292 -4.386991 5.946921 97 8 0 20.399124 -3.275864 4.983593 98 1 0 19.764437 2.440462 8.794752 99 1 0 18.097981 1.884636 8.588517 100 1 0 19.386600 0.713386 8.883556 101 1 0 18.646508 8.934508 3.727068 102 1 0 16.920729 8.559708 3.683177 103 1 0 17.704434 8.971519 5.216761 104 1 0 20.913800 4.181889 -2.607928 105 1 0 19.197388 4.194097 -3.007165 106 1 0 20.110154 5.714531 -2.956634 107 1 0 19.913480 -0.246555 -1.858205 108 1 0 21.612651 0.281400 -1.714792 109 1 0 21.113676 -1.373797 -1.284531 110 1 0 18.267128 -2.275960 7.262045 111 1 0 18.138196 -1.598804 5.647778 112 1 0 16.370298 8.139721 6.770281 113 1 0 15.879171 6.481225 7.152244 114 1 0 16.499794 7.541231 8.437174 115 1 0 17.913333 6.620629 -2.819850 116 1 0 16.729638 6.697113 -1.505820 117 1 0 17.272865 8.193807 -2.297980 118 1 0 18.755201 -3.679862 1.593497 119 1 0 18.349672 -2.188211 2.417962 120 1 0 20.892368 -1.421989 6.212260 121 1 0 20.160846 -0.987473 7.766455 122 1 0 20.705867 -2.622317 0.500639 123 1 0 20.788350 -2.531574 2.272073 124 1 0 18.657056 4.069533 7.270945 125 1 0 18.283237 7.415827 1.849872 126 1 0 20.515533 2.340158 -1.347259 127 1 0 20.190229 -1.144511 3.979425 128 1 0 18.195274 5.892497 7.772537 129 1 0 18.329362 7.950757 -0.093473 130 6 0 16.438497 -2.261898 3.370525 131 8 0 15.840733 -1.824714 4.352095 132 6 0 17.372868 -3.458095 3.437862 133 1 0 16.763268 -4.370165 3.507577 134 1 0 18.008121 -3.528350 2.550278 135 1 0 17.997543 -3.412255 4.336883 136 7 0 13.632793 -2.091019 1.428705 137 1 0 14.322882 -2.808171 1.602605 138 1 0 12.665132 -2.329455 1.272109 139 6 0 20.468726 12.014672 0.488708 140 8 0 20.255326 12.055142 1.694687 141 6 0 20.208018 13.206331 -0.417128 142 1 0 20.752739 14.072409 -0.028408 143 1 0 20.502457 13.037150 -1.457346 144 1 0 19.141318 13.450799 -0.382540 145 7 0 23.275835 10.263039 1.403023 146 1 0 24.099650 10.139814 1.996512 147 1 0 23.344418 10.819215 0.563658 148 6 0 22.440790 10.443102 5.941232 149 8 0 23.607369 10.428358 6.327997 150 6 0 21.824684 11.624256 5.213230 151 1 0 21.236593 11.318037 4.342216 152 1 0 21.160308 12.172653 5.893561 153 1 0 22.626457 12.295029 4.897911 154 7 0 26.209720 8.274541 5.674258 155 1 0 25.840180 7.897077 6.544959 156 1 0 26.609141 9.204618 5.719759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0339877 0.0152801 0.0134141 Leave Link 202 at Tue Apr 1 11:31:55 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18908.9422499047 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 11:31:55 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75548 LenP2D= 220585. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.41D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1311 1301 1302 1306 1311 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 11:31:58 2025, MaxMem= 4026531840 cpu: 61.1 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 11:31:58 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.081932 0.192131 0.027313 Rot= 0.999997 -0.000642 -0.000166 0.002379 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.52765343072 Leave Link 401 at Tue Apr 1 11:32:09 2025, MaxMem= 4026531840 cpu: 189.1 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5071.56835653228 DIIS: error= 9.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5071.56835653228 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 9.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-01 BMatP= 4.98D-01 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.615 Goal= None Shift= 0.000 GapD= 0.615 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.59D-03 MaxDP=2.85D-01 OVMax= 9.82D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-03 CP: 9.86D-01 E= -5071.41232752188 Delta-E= 0.156029010399 Rises=F Damp=F DIIS: error= 2.26D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -5071.56835653228 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-01 BMatP= 4.98D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.574D+00 0.426D+00 Coeff: 0.574D+00 0.426D+00 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=3.07D-01 DE= 1.56D-01 OVMax= 4.93D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.20D-03 CP: 9.95D-01 4.21D-01 E= -5071.66505326296 Delta-E= -0.252725741084 Rises=F Damp=F DIIS: error= 2.97D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5071.66505326296 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 2.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-01 BMatP= 4.98D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.452D+00 0.548D+00 Coeff: 0.000D+00 0.452D+00 0.548D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=9.14D-04 MaxDP=1.15D-01 DE=-2.53D-01 OVMax= 2.74D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.80D-04 CP: 9.93D-01 3.99D-01 6.02D-01 E= -5072.16386642734 Delta-E= -0.498813164380 Rises=F Damp=F DIIS: error= 1.37D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.16386642734 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-01 BMatP= 4.98D-01 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.755D-02 0.355D+00 0.332D+00 0.306D+00 Coeff-En: 0.000D+00 0.279D+00 0.283D+00 0.439D+00 Coeff: 0.651D-02 0.344D+00 0.325D+00 0.324D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.57D-04 MaxDP=9.34D-02 DE=-4.99D-01 OVMax= 2.08D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.88D-04 CP: 9.94D-01 4.25D-01 7.22D-01 5.23D-01 E= -5072.21574335175 Delta-E= -0.051876924412 Rises=F Damp=F DIIS: error= 2.23D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.21574335175 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 2.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-01 BMatP= 2.44D-01 IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.925D-02 0.242D+00 0.118D+00 0.324D+00 0.326D+00 Coeff-En: 0.000D+00 0.160D+00 0.000D+00 0.319D+00 0.521D+00 Coeff: -0.719D-02 0.224D+00 0.914D-01 0.323D+00 0.369D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.24D-04 MaxDP=8.24D-02 DE=-5.19D-02 OVMax= 1.26D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-04 CP: 9.94D-01 4.35D-01 6.48D-01 6.80D-01 6.75D-01 E= -5072.30534029480 Delta-E= -0.089596943049 Rises=F Damp=F DIIS: error= 1.02D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.30534029480 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-02 BMatP= 1.96D-01 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.308D-02 0.100D+00-0.125D+00 0.184D+00 0.429D+00 0.415D+00 Coeff-En: 0.000D+00 0.144D+00 0.000D+00 0.949D-01 0.273D+00 0.488D+00 Coeff: -0.277D-02 0.105D+00-0.113D+00 0.175D+00 0.413D+00 0.422D+00 Gap= -0.002 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=1.74D-01 DE=-8.96D-02 OVMax= 9.61D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 4.11D-04 CP: 9.86D-01 9.50D-01 1.18D-01 1.31D-01 -1.30D-01 CP: -2.71D-01 E= -5071.79611683003 Delta-E= 0.509223464771 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -5072.30534029480 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-01 BMatP= 8.62D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.578D-02 0.000D+00 0.284D-01 0.250D+00 0.517D+00 Coeff-En: 0.199D+00 Coeff: 0.000D+00 0.578D-02 0.000D+00 0.284D-01 0.250D+00 0.517D+00 Coeff: 0.199D+00 Gap= -0.012 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=1.62D-01 DE= 5.09D-01 OVMax= 9.36D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.87D-04 CP: 9.93D-01 4.39D-01 5.74D-01 8.71D-01 7.78D-01 CP: 1.45D-01 1.66D-01 E= -5072.33421891163 Delta-E= -0.538102081595 Rises=F Damp=F DIIS: error= 6.80D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.33421891163 IErMin= 8 ErrMin= 6.80D-03 ErrMax= 6.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-02 BMatP= 8.62D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.80D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.616D-02-0.236D-01-0.857D-01-0.681D-01 0.119D+00 0.508D+00 Coeff-Com: 0.108D+00 0.436D+00 Coeff-En: 0.000D+00 0.288D-02 0.000D+00 0.000D+00 0.297D-01 0.424D+00 Coeff-En: 0.118D+00 0.425D+00 Coeff: 0.574D-02-0.218D-01-0.799D-01-0.635D-01 0.113D+00 0.502D+00 Coeff: 0.109D+00 0.435D+00 Gap= 0.002 Goal= None Shift= 0.000 RMSDP=8.71D-04 MaxDP=9.32D-02 DE=-5.38D-01 OVMax= 6.49D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 2.88D-04 CP: 9.89D-01 7.29D-01 3.13D-01 4.24D-01 3.70D-01 CP: 2.82D-01 1.30D+00 1.23D+00 E= -5072.22588915336 Delta-E= 0.108329758266 Rises=F Damp=F DIIS: error= 9.36D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -5072.33421891163 IErMin= 8 ErrMin= 6.80D-03 ErrMax= 9.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-01 BMatP= 4.94D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.80D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.597D-02-0.174D-01-0.793D-01-0.644D-01 0.113D+00 0.492D+00 Coeff-Com: 0.791D-01 0.430D+00 0.411D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.209D-01 0.367D+00 Coeff-En: 0.209D-02 0.379D+00 0.231D+00 Coeff: 0.556D-02-0.162D-01-0.739D-01-0.600D-01 0.107D+00 0.483D+00 Coeff: 0.738D-01 0.427D+00 0.540D-01 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.67D-02 DE= 1.08D-01 OVMax= 9.42D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 9.90D-01 6.78D-01 3.59D-01 4.93D-01 4.59D-01 CP: 3.65D-01 1.25D+00 1.34D+00 9.90D-01 E= -5072.28368501119 Delta-E= -0.057795857825 Rises=F Damp=F DIIS: error= 7.26D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -5072.33421891163 IErMin= 8 ErrMin= 6.80D-03 ErrMax= 7.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-02 BMatP= 4.94D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.80D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.114D-02 0.374D-01-0.325D-01-0.424D-02 0.871D-01 0.274D+00 Coeff-Com: -0.388D-02 0.207D+00-0.138D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.200D-01 0.345D+00 Coeff-En: 0.145D-02 0.344D+00 0.283D-02 0.287D+00 Coeff: 0.107D-02 0.349D-01-0.303D-01-0.395D-02 0.825D-01 0.278D+00 Coeff: -0.352D-02 0.217D+00-0.128D+01 0.171D+01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.38D-04 MaxDP=5.05D-02 DE=-5.78D-02 OVMax= 3.33D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 3.90D-05 CP: 9.92D-01 5.17D-01 5.13D-01 6.88D-01 7.61D-01 CP: 6.14D-01 7.52D-01 1.26D+00 6.86D-01 1.25D+00 E= -5072.37665253035 Delta-E= -0.092967519166 Rises=F Damp=F DIIS: error= 8.77D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.37665253035 IErMin=11 ErrMin= 8.77D-04 ErrMax= 8.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 4.94D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 Coeff-Com: -0.328D-03 0.106D-01-0.464D-02-0.155D-01 0.177D-01 0.149D+00 Coeff-Com: 0.307D-01 0.141D+00-0.825D+00 0.988D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.325D-03 0.105D-01-0.460D-02-0.154D-01 0.175D-01 0.148D+00 Coeff: 0.305D-01 0.140D+00-0.817D+00 0.979D+00 0.513D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=9.62D-03 DE=-9.30D-02 OVMax= 7.55D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 9.93D-01 4.90D-01 5.43D-01 7.21D-01 7.73D-01 CP: 6.19D-01 6.05D-01 1.15D+00 5.24D-01 1.66D+00 CP: 7.53D-01 E= -5072.37826139454 Delta-E= -0.001608864190 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.37826139454 IErMin=12 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.39D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.106D-03-0.398D-03 0.116D-02-0.125D-01-0.870D-02 0.418D-01 Coeff-Com: 0.148D-01 0.557D-01-0.211D+00 0.246D+00 0.288D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.188D+00 0.812D+00 Coeff: -0.106D-03-0.397D-03 0.115D-02-0.125D-01-0.867D-02 0.417D-01 Coeff: 0.148D-01 0.555D-01-0.211D+00 0.245D+00 0.288D+00 0.586D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=2.42D-03 DE=-1.61D-03 OVMax= 2.16D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 6.60D-06 CP: 9.93D-01 4.97D-01 5.36D-01 7.14D-01 7.64D-01 CP: 6.19D-01 6.44D-01 1.20D+00 5.63D-01 1.62D+00 CP: 9.25D-01 8.32D-01 E= -5072.37844688612 Delta-E= -0.000185491579 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.37844688612 IErMin=13 ErrMin= 4.95D-05 ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-06 BMatP= 1.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03-0.114D-03 0.125D-02-0.255D-02-0.421D-02 0.352D-02 Coeff-Com: 0.180D-02 0.104D-01-0.290D-01 0.344D-01 0.103D+00 0.361D+00 Coeff-Com: 0.521D+00 Coeff: -0.116D-03-0.114D-03 0.125D-02-0.255D-02-0.421D-02 0.352D-02 Coeff: 0.180D-02 0.104D-01-0.290D-01 0.344D-01 0.103D+00 0.361D+00 Coeff: 0.521D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=7.83D-04 DE=-1.85D-04 OVMax= 6.87D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 9.93D-01 5.00D-01 5.34D-01 7.11D-01 7.59D-01 CP: 6.16D-01 6.55D-01 1.21D+00 5.75D-01 1.66D+00 CP: 9.57D-01 9.45D-01 9.03D-01 E= -5072.37843830944 Delta-E= 0.000008576684 Rises=F Damp=F DIIS: error= 9.47D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.37844688612 IErMin=13 ErrMin= 4.95D-05 ErrMax= 9.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 9.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-04-0.205D-03 0.104D-02 0.656D-03 0.233D-04-0.369D-02 Coeff-Com: -0.489D-03-0.165D-02 0.144D-01-0.215D-01 0.232D-01 0.156D+00 Coeff-Com: 0.303D+00 0.529D+00 Coeff: -0.844D-04-0.205D-03 0.104D-02 0.656D-03 0.233D-04-0.369D-02 Coeff: -0.489D-03-0.165D-02 0.144D-01-0.215D-01 0.232D-01 0.156D+00 Coeff: 0.303D+00 0.529D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=4.53D-04 DE= 8.58D-06 OVMax= 3.54D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 9.93D-01 4.99D-01 5.35D-01 7.12D-01 7.60D-01 CP: 6.15D-01 6.48D-01 1.20D+00 5.69D-01 1.67D+00 CP: 9.82D-01 9.88D-01 9.96D-01 1.04D+00 E= -5072.37845536434 Delta-E= -0.000017054903 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.37845536434 IErMin=15 ErrMin= 4.27D-05 ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 9.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.524D-03 0.463D-03 0.452D-03 0.107D-02-0.253D-02 Coeff-Com: 0.384D-04-0.213D-02 0.202D-01-0.298D-01-0.716D-02 0.325D-01 Coeff-Com: 0.723D-01 0.278D+00 0.637D+00 Coeff: 0.106D-04-0.524D-03 0.463D-03 0.452D-03 0.107D-02-0.253D-02 Coeff: 0.384D-04-0.213D-02 0.202D-01-0.298D-01-0.716D-02 0.325D-01 Coeff: 0.723D-01 0.278D+00 0.637D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=4.64D-04 DE=-1.71D-05 OVMax= 2.59D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 9.93D-01 4.98D-01 5.36D-01 7.13D-01 7.61D-01 CP: 6.15D-01 6.44D-01 1.20D+00 5.64D-01 1.69D+00 CP: 1.00D+00 1.03D+00 1.07D+00 1.29D+00 1.14D+00 E= -5072.37846005113 Delta-E= -0.000004686794 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.37846005113 IErMin=16 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 3.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-04-0.354D-03-0.104D-04 0.715D-06 0.836D-03-0.483D-03 Coeff-Com: 0.416D-03-0.963D-03 0.757D-02-0.117D-01-0.170D-01-0.514D-01 Coeff-Com: -0.951D-01-0.699D-01 0.508D+00 0.730D+00 Coeff: 0.445D-04-0.354D-03-0.104D-04 0.715D-06 0.836D-03-0.483D-03 Coeff: 0.416D-03-0.963D-03 0.757D-02-0.117D-01-0.170D-01-0.514D-01 Coeff: -0.951D-01-0.699D-01 0.508D+00 0.730D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=5.71D-04 DE=-4.69D-06 OVMax= 2.44D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 7.67D-07 CP: 9.93D-01 4.97D-01 5.37D-01 7.13D-01 7.62D-01 CP: 6.15D-01 6.39D-01 1.20D+00 5.59D-01 1.71D+00 CP: 1.02D+00 1.07D+00 1.13D+00 1.52D+00 1.89D+00 CP: 1.41D+00 E= -5072.37845996458 Delta-E= 0.000000086551 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.37846005113 IErMin=16 ErrMin= 1.79D-05 ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-07 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.853D-05-0.285D-03-0.182D-03 0.133D-03 0.375D-03 Coeff-Com: 0.191D-03-0.199D-03-0.344D-02 0.532D-02-0.110D-01-0.573D-01 Coeff-Com: -0.103D+00-0.162D+00 0.164D+00 0.661D+00 0.506D+00 Coeff: 0.318D-04-0.853D-05-0.285D-03-0.182D-03 0.133D-03 0.375D-03 Coeff: 0.191D-03-0.199D-03-0.344D-02 0.532D-02-0.110D-01-0.573D-01 Coeff: -0.103D+00-0.162D+00 0.164D+00 0.661D+00 0.506D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=3.73D-04 DE= 8.66D-08 OVMax= 8.97D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 4.11D-07 CP: 9.93D-01 4.97D-01 5.37D-01 7.13D-01 7.62D-01 CP: 6.15D-01 6.40D-01 1.20D+00 5.58D-01 1.73D+00 CP: 1.03D+00 1.08D+00 1.17D+00 1.70D+00 2.21D+00 CP: 2.10D+00 1.09D+00 E= -5072.37846069711 Delta-E= -0.000000732529 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.37846069711 IErMin=16 ErrMin= 1.79D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-05 0.239D-03-0.246D-03-0.435D-04-0.295D-03 0.282D-03 Coeff-Com: -0.181D-03-0.564D-04-0.740D-02 0.117D-01-0.607D-03-0.257D-01 Coeff-Com: -0.334D-01-0.580D-01-0.743D-01 0.193D+00 0.275D+00 0.720D+00 Coeff: -0.124D-05 0.239D-03-0.246D-03-0.435D-04-0.295D-03 0.282D-03 Coeff: -0.181D-03-0.564D-04-0.740D-02 0.117D-01-0.607D-03-0.257D-01 Coeff: -0.334D-01-0.580D-01-0.743D-01 0.193D+00 0.275D+00 0.720D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.60D-04 DE=-7.33D-07 OVMax= 1.11D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 9.93D-01 4.98D-01 5.37D-01 7.13D-01 7.61D-01 CP: 6.15D-01 6.41D-01 1.20D+00 5.59D-01 1.76D+00 CP: 1.04D+00 1.09D+00 1.19D+00 1.83D+00 2.47D+00 CP: 2.57D+00 1.53D+00 1.35D+00 E= -5072.37846156915 Delta-E= -0.000000872042 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -5072.37846156915 IErMin=19 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04 0.177D-03-0.862D-04 0.805D-04-0.208D-03 0.262D-03 Coeff-Com: -0.155D-03 0.104D-03-0.416D-02 0.640D-02 0.376D-02-0.377D-02 Coeff-Com: 0.693D-02 0.310D-01-0.113D+00-0.165D+00-0.115D+00 0.465D+00 Coeff-Com: 0.887D+00 Coeff: -0.143D-04 0.177D-03-0.862D-04 0.805D-04-0.208D-03 0.262D-03 Coeff: -0.155D-03 0.104D-03-0.416D-02 0.640D-02 0.376D-02-0.377D-02 Coeff: 0.693D-02 0.310D-01-0.113D+00-0.165D+00-0.115D+00 0.465D+00 Coeff: 0.887D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.93D-04 DE=-8.72D-07 OVMax= 9.59D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 9.93D-01 4.98D-01 5.37D-01 7.13D-01 7.61D-01 CP: 6.15D-01 6.42D-01 1.20D+00 5.59D-01 1.78D+00 CP: 1.04D+00 1.10D+00 1.21D+00 1.98D+00 2.79D+00 CP: 3.00D+00 1.95D+00 2.10D+00 1.41D+00 E= -5072.37846172389 Delta-E= -0.000000154738 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846172389 IErMin=20 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-05 0.446D-04-0.223D-05 0.479D-04-0.462D-04 0.287D-03 Coeff-Com: -0.438D-06 0.204D-03-0.114D-02 0.142D-02 0.241D-02-0.852D-03 Coeff-Com: 0.328D-02 0.219D-01-0.412D-01-0.124D+00-0.128D+00 0.116D+00 Coeff-Com: 0.580D+00 0.570D+00 Coeff: -0.699D-05 0.446D-04-0.223D-05 0.479D-04-0.462D-04 0.287D-03 Coeff: -0.438D-06 0.204D-03-0.114D-02 0.142D-02 0.241D-02-0.852D-03 Coeff: 0.328D-02 0.219D-01-0.412D-01-0.124D+00-0.128D+00 0.116D+00 Coeff: 0.580D+00 0.570D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=8.37D-05 DE=-1.55D-07 OVMax= 3.79D-04 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -5072.37846174579 Delta-E= -0.000000021897 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846174579 IErMin=20 ErrMin= 6.52D-07 ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.651D-05 0.994D-05-0.728D-05 0.229D-03 0.429D-04 Coeff-Com: 0.183D-03-0.303D-03 0.165D-03 0.121D-02-0.459D-03 0.474D-03 Coeff-Com: 0.777D-02-0.102D-01-0.557D-01-0.603D-01 0.125D-01 0.233D+00 Coeff-Com: 0.368D+00 0.503D+00 Coeff: -0.181D-05 0.651D-05 0.994D-05-0.728D-05 0.229D-03 0.429D-04 Coeff: 0.183D-03-0.303D-03 0.165D-03 0.121D-02-0.459D-03 0.474D-03 Coeff: 0.777D-02-0.102D-01-0.557D-01-0.603D-01 0.125D-01 0.233D+00 Coeff: 0.368D+00 0.503D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.78D-05 DE=-2.19D-08 OVMax= 1.53D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 E= -5072.37846175059 Delta-E= -0.000000004802 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846175059 IErMin=20 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-05 0.191D-05 0.855D-06 0.125D-03 0.274D-04 0.904D-04 Coeff-Com: -0.253D-03 0.200D-03 0.493D-03-0.344D-03-0.562D-03-0.989D-03 Coeff-Com: 0.818D-03-0.106D-01-0.551D-02-0.584D-02 0.162D-01 0.111D+00 Coeff-Com: 0.249D+00 0.646D+00 Coeff: 0.300D-05 0.191D-05 0.855D-06 0.125D-03 0.274D-04 0.904D-04 Coeff: -0.253D-03 0.200D-03 0.493D-03-0.344D-03-0.562D-03-0.989D-03 Coeff: 0.818D-03-0.106D-01-0.551D-02-0.584D-02 0.162D-01 0.111D+00 Coeff: 0.249D+00 0.646D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.34D-05 DE=-4.80D-09 OVMax= 1.35D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.84D+00 E= -5072.37846175350 Delta-E= -0.000000002910 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846175350 IErMin=20 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-05 0.328D-05 0.226D-04 0.947D-05 0.992D-05-0.140D-03 Coeff-Com: 0.154D-03 0.939D-04-0.151D-04-0.345D-03-0.313D-02 0.591D-02 Coeff-Com: 0.916D-02 0.179D-01-0.815D-02-0.770D-01-0.361D-01-0.574D-01 Coeff-Com: 0.412D+00 0.737D+00 Coeff: -0.125D-05 0.328D-05 0.226D-04 0.947D-05 0.992D-05-0.140D-03 Coeff: 0.154D-03 0.939D-04-0.151D-04-0.345D-03-0.313D-02 0.591D-02 Coeff: 0.916D-02 0.179D-01-0.815D-02-0.770D-01-0.361D-01-0.574D-01 Coeff: 0.412D+00 0.737D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.43D-05 DE=-2.91D-09 OVMax= 1.47D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 1.00D+00 2.75D+00 1.74D+00 E= -5072.37846175570 Delta-E= -0.000000002201 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846175570 IErMin=20 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-06 0.418D-05-0.220D-04-0.230D-04-0.604D-04 0.888D-04 Coeff-Com: -0.609D-04-0.131D-03-0.471D-03-0.270D-02 0.640D-02 0.107D-01 Coeff-Com: 0.178D-01-0.579D-02-0.749D-01-0.522D-01-0.152D+00 0.127D+00 Coeff-Com: 0.615D+00 0.512D+00 Coeff: -0.417D-06 0.418D-05-0.220D-04-0.230D-04-0.604D-04 0.888D-04 Coeff: -0.609D-04-0.131D-03-0.471D-03-0.270D-02 0.640D-02 0.107D-01 Coeff: 0.178D-01-0.579D-02-0.749D-01-0.522D-01-0.152D+00 0.127D+00 Coeff: 0.615D+00 0.512D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.02D-05 DE=-2.20D-09 OVMax= 1.04D-04 Cycle 25 Pass 1 IDiag 1: RMSU= 7.47D-08 CP: 1.00D+00 3.00D+00 2.37D+00 1.55D+00 E= -5072.37846175662 Delta-E= -0.000000000920 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846175662 IErMin=20 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 8.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-05-0.217D-04-0.161D-04-0.396D-04 0.602D-04-0.375D-04 Coeff-Com: -0.435D-03-0.741D-03-0.499D-03 0.324D-02 0.110D-02 0.170D-02 Coeff-Com: 0.406D-03-0.767D-02 0.116D-01-0.940D-01-0.178D+00-0.277D-01 Coeff-Com: 0.906D-01 0.120D+01 Coeff: 0.485D-05-0.217D-04-0.161D-04-0.396D-04 0.602D-04-0.375D-04 Coeff: -0.435D-03-0.741D-03-0.499D-03 0.324D-02 0.110D-02 0.170D-02 Coeff: 0.406D-03-0.767D-02 0.116D-01-0.940D-01-0.178D+00-0.277D-01 Coeff: 0.906D-01 0.120D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.61D-05 DE=-9.20D-10 OVMax= 1.62D-04 Cycle 26 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 3.00D+00 3.00D+00 2.36D+00 3.00D+00 E= -5072.37846175746 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846175746 IErMin=19 ErrMin= 1.41D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 6.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-05 0.185D-05-0.192D-04 0.265D-04 0.735D-04-0.259D-03 Coeff-Com: -0.146D-03 0.154D-02-0.621D-03-0.711D-02-0.101D-01 0.310D-02 Coeff-Com: 0.365D-01 0.538D-01 0.123D-01-0.177D+00-0.339D+00-0.384D+00 Coeff-Com: 0.986D+00 0.825D+00 Coeff: -0.456D-05 0.185D-05-0.192D-04 0.265D-04 0.735D-04-0.259D-03 Coeff: -0.146D-03 0.154D-02-0.621D-03-0.711D-02-0.101D-01 0.310D-02 Coeff: 0.365D-01 0.538D-01 0.123D-01-0.177D+00-0.339D+00-0.384D+00 Coeff: 0.986D+00 0.825D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.19D-05 DE=-8.44D-10 OVMax= 1.26D-04 Cycle 27 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 E= -5072.37846175782 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846175782 IErMin=20 ErrMin= 4.38D-08 ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 6.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-05 0.433D-05-0.235D-05 0.546D-04-0.940D-04 0.680D-04 Coeff-Com: 0.110D-02-0.795D-03-0.469D-02-0.685D-02 0.121D-02 0.239D-01 Coeff-Com: 0.335D-01 0.286D-01-0.689D-01-0.216D+00-0.339D+00 0.352D+00 Coeff-Com: 0.590D+00 0.606D+00 Coeff: 0.215D-05 0.433D-05-0.235D-05 0.546D-04-0.940D-04 0.680D-04 Coeff: 0.110D-02-0.795D-03-0.469D-02-0.685D-02 0.121D-02 0.239D-01 Coeff: 0.335D-01 0.286D-01-0.689D-01-0.216D+00-0.339D+00 0.352D+00 Coeff: 0.590D+00 0.606D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=5.63D-06 DE=-3.57D-10 OVMax= 5.88D-05 Cycle 28 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.88D+00 E= -5072.37846175845 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846175845 IErMin=20 ErrMin= 2.03D-08 ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 6.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-06-0.287D-06 0.138D-04 0.170D-05 0.477D-04-0.923D-04 Coeff-Com: 0.446D-06 0.176D-03 0.557D-03 0.242D-03-0.221D-02-0.440D-03 Coeff-Com: 0.422D-03 0.221D-01 0.174D-01-0.728D-01-0.708D-01 0.846D-01 Coeff-Com: 0.284D+00 0.737D+00 Coeff: 0.903D-06-0.287D-06 0.138D-04 0.170D-05 0.477D-04-0.923D-04 Coeff: 0.446D-06 0.176D-03 0.557D-03 0.242D-03-0.221D-02-0.440D-03 Coeff: 0.422D-03 0.221D-01 0.174D-01-0.728D-01-0.708D-01 0.846D-01 Coeff: 0.284D+00 0.737D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=8.34D-07 DE=-6.26D-10 OVMax= 8.35D-06 Cycle 29 Pass 1 IDiag 1: RMSU= 3.39D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.99D+00 1.18D+00 E= -5072.37846175900 Delta-E= -0.000000000549 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.37846175900 IErMin=20 ErrMin= 1.48D-08 ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-05-0.168D-04 0.338D-04 0.180D-05-0.603D-03 0.408D-03 Coeff-Com: 0.224D-02 0.356D-02-0.605D-03-0.127D-01-0.150D-01-0.107D-01 Coeff-Com: 0.528D-01 0.109D+00 0.725D-01-0.235D+00-0.199D+00-0.710D-01 Coeff-Com: 0.583D+00 0.721D+00 Coeff: -0.209D-05-0.168D-04 0.338D-04 0.180D-05-0.603D-03 0.408D-03 Coeff: 0.224D-02 0.356D-02-0.605D-03-0.127D-01-0.150D-01-0.107D-01 Coeff: 0.528D-01 0.109D+00 0.725D-01-0.235D+00-0.199D+00-0.710D-01 Coeff: 0.583D+00 0.721D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=1.96D-06 DE=-5.49D-10 OVMax= 2.03D-05 Cycle 30 Pass 1 IDiag 1: RMSU= 1.01D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.29D+00 1.54D+00 1.45D+00 E= -5072.37846175675 Delta-E= 0.000000002241 Rises=F Damp=F DIIS: error= 1.23D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -5072.37846175900 IErMin=20 ErrMin= 1.23D-08 ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 5.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-06 0.221D-04 0.127D-04-0.126D-03 0.155D-03 0.464D-03 Coeff-Com: 0.961D-03-0.144D-03-0.345D-02-0.405D-02-0.594D-02 0.903D-02 Coeff-Com: 0.339D-01 0.402D-01-0.410D-01-0.953D-01-0.139D+00 0.859D-01 Coeff-Com: 0.386D+00 0.732D+00 Coeff: -0.695D-06 0.221D-04 0.127D-04-0.126D-03 0.155D-03 0.464D-03 Coeff: 0.961D-03-0.144D-03-0.345D-02-0.405D-02-0.594D-02 0.903D-02 Coeff: 0.339D-01 0.402D-01-0.410D-01-0.953D-01-0.139D+00 0.859D-01 Coeff: 0.386D+00 0.732D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=3.59D-07 DE= 2.24D-09 OVMax= 3.79D-06 Cycle 31 Pass 1 IDiag 1: RMSU= 7.27D-10 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.35D+00 1.60D+00 1.44D+00 9.70D-01 E= -5072.37846175848 Delta-E= -0.000000001728 Rises=F Damp=F DIIS: error= 5.15D-09 at cycle 31 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -5072.37846175900 IErMin=20 ErrMin= 5.15D-09 ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-14 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04 0.121D-04-0.878D-04 0.104D-03 0.332D-03 0.709D-03 Coeff-Com: -0.101D-03-0.262D-02-0.305D-02-0.374D-02 0.829D-02 0.259D-01 Coeff-Com: 0.289D-01-0.347D-01-0.629D-01-0.864D-01 0.185D-01 0.149D+00 Coeff-Com: 0.486D+00 0.476D+00 Coeff: 0.192D-04 0.121D-04-0.878D-04 0.104D-03 0.332D-03 0.709D-03 Coeff: -0.101D-03-0.262D-02-0.305D-02-0.374D-02 0.829D-02 0.259D-01 Coeff: 0.289D-01-0.347D-01-0.629D-01-0.864D-01 0.185D-01 0.149D+00 Coeff: 0.486D+00 0.476D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=2.01D-09 MaxDP=1.52D-07 DE=-1.73D-09 OVMax= 1.62D-06 SCF Done: E(RB3LYP) = -5072.37846176 A.U. after 31 cycles NFock= 31 Conv=0.20D-08 -V/T= 2.0152 KE= 4.996354639443D+03 PE=-4.980638947617D+04 EE= 2.082871412506D+04 Leave Link 502 at Tue Apr 1 11:45:15 2025, MaxMem= 4026531840 cpu: 14112.2 elap: 785.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 11:45:15 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75548 LenP2D= 220585. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 11:45:15 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 11:45:16 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 11:46:37 2025, MaxMem= 4026531840 cpu: 1471.6 elap: 81.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.97558752D+01-7.17454415D-01-1.48381755D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.114022627 0.021954964 0.377406993 2 1 0.019786051 0.006851083 0.135640065 3 6 0.003017909 -0.001046466 0.007744141 4 1 -0.000616629 0.002672370 -0.000687665 5 6 -0.008953550 0.029797597 -0.001155311 6 1 -0.011358859 0.023956838 -0.001516696 7 1 -0.001728665 0.004786134 0.003420580 8 6 -0.007120383 -0.000087539 -0.003500860 9 1 -0.003590744 0.004162030 0.000738233 10 1 -0.001877170 -0.000878828 0.000409670 11 16 -0.002813079 -0.004005513 0.003640076 12 6 0.001557446 -0.001901597 -0.002441502 13 1 0.000141231 -0.000181111 -0.001020712 14 1 0.000617686 0.000544899 0.000380743 15 1 -0.000237319 0.000330954 -0.000141297 16 6 0.003565682 0.000729441 0.000332971 17 8 -0.001814212 -0.000153800 -0.000513378 18 7 0.000332207 0.003149557 -0.000001398 19 1 -0.001243949 -0.000580096 -0.000111345 20 6 0.000384544 0.000553670 0.000754895 21 1 -0.000015571 -0.000768140 0.000435909 22 6 -0.000242674 -0.000503931 -0.000595690 23 1 0.000681062 -0.001044107 0.000519766 24 1 -0.001995547 -0.000051992 0.000408261 25 16 0.001797181 0.002977568 -0.002312029 26 6 -0.006659705 -0.011144616 0.011123532 27 8 0.001990828 0.001202629 -0.004636608 28 7 0.002275209 0.002242643 0.000907546 29 1 -0.000085514 -0.001137463 -0.000501125 30 6 0.000222569 -0.001346068 -0.000658313 31 1 0.000091281 0.000539157 -0.000210382 32 6 -0.000070981 0.000712460 0.000654811 33 1 -0.001064836 -0.000341327 0.000240342 34 1 0.000224396 -0.000221453 -0.000307050 35 16 0.001918658 0.001606788 0.002422152 36 6 -0.004404889 0.002270035 -0.001549085 37 8 0.000311250 -0.000461764 0.000680433 38 7 -0.000775264 0.001131115 -0.002495343 39 1 0.001890691 0.001121678 0.003900189 40 6 0.001855020 -0.000136282 -0.002165001 41 1 -0.000590021 -0.000845670 -0.000340528 42 6 -0.001356850 -0.000163483 0.001470934 43 1 -0.000068100 0.002322922 -0.000709098 44 1 -0.000022974 0.000591154 0.000005154 45 6 0.000343921 0.000191202 -0.000317414 46 7 0.001289488 0.000868325 -0.000022077 47 1 -0.000266735 0.000064793 -0.000110087 48 6 -0.002177267 -0.000020755 -0.000220572 49 1 -0.000603265 0.000049659 0.000155748 50 7 0.000126823 -0.000179300 0.000289149 51 6 0.002649077 -0.000498220 0.001336263 52 1 -0.001856158 0.000148177 -0.001252253 53 6 -0.001468436 0.006203417 -0.011817974 54 8 -0.000313360 -0.005111580 0.003054587 55 26 -0.004092740 0.002685305 -0.003314853 56 6 -0.001641383 -0.000890473 0.008998339 57 6 0.002881116 -0.009568507 0.002767817 58 6 0.001638122 -0.000532121 -0.008575517 59 6 -0.001027862 0.003730412 -0.001291840 60 7 0.012451220 -0.009642719 0.011411259 61 6 0.001231033 0.008894319 -0.007247838 62 6 0.001785761 0.000584800 0.002976781 63 6 -0.000328067 0.004284332 0.000315685 64 6 0.003499909 0.004818452 -0.012500405 65 6 -0.000658821 -0.000614203 0.000321409 66 6 -0.001428378 0.002160665 -0.006799033 67 6 0.041504269 0.032917480 -0.026226244 68 6 0.068255553 -0.027096442 -0.100407688 69 8 -0.006466837 -0.000009850 0.015196376 70 8 0.064400928 -0.073253342 -0.479156441 71 7 0.002896157 -0.005031940 -0.001452041 72 6 -0.003742523 0.009652729 -0.000281623 73 6 0.002018900 -0.006197957 0.000590706 74 6 0.000840876 0.003009951 0.002132213 75 6 -0.001868927 0.008190771 0.001105902 76 6 -0.000507728 0.000459740 0.000240413 77 6 -0.002146187 -0.006661490 0.002823626 78 6 0.000046850 0.002202666 -0.001113943 79 7 0.000822559 0.004011913 -0.008390918 80 6 -0.001009642 -0.001923878 0.011500126 81 6 0.001336351 -0.000535230 -0.007073844 82 6 0.001052325 -0.005093964 0.004033805 83 6 -0.001454885 0.002067329 0.009818031 84 6 -0.000370196 -0.001028807 0.001163992 85 6 -0.002828385 -0.002996720 -0.004571930 86 6 0.000797829 0.000933446 0.001099669 87 7 -0.004327581 0.008957750 0.009447161 88 6 0.003727126 -0.004210258 -0.010755917 89 6 0.001271576 -0.000984731 0.002607412 90 6 -0.000258931 0.002389801 -0.004647582 91 6 0.004400114 -0.012095451 0.000938333 92 6 0.000061694 -0.000293377 -0.000056810 93 6 -0.006619987 -0.000842392 -0.000639100 94 6 0.008251538 -0.006697456 -0.005906270 95 6 -0.001696342 0.007195250 0.026406714 96 8 0.006727058 -0.002606297 0.002983490 97 8 0.007979356 0.001239928 -0.008334065 98 1 -0.000136688 0.000374943 0.000343092 99 1 -0.000150852 0.000232101 0.000420806 100 1 -0.000136963 -0.000019228 0.000065359 101 1 0.000275438 0.000120393 -0.000744782 102 1 -0.000144099 0.000566326 -0.000362890 103 1 -0.000161749 0.000460958 0.000190021 104 1 0.000230433 -0.000182921 -0.000155371 105 1 0.000010460 -0.000184192 -0.000633460 106 1 0.000166116 -0.000062585 -0.000390401 107 1 -0.000024152 0.000532975 -0.000889044 108 1 -0.000707184 -0.000418248 -0.000021693 109 1 0.001059913 -0.000515174 -0.000182287 110 1 -0.000463714 0.000031446 0.000682790 111 1 -0.001135037 0.000972312 0.002378304 112 1 -0.000103496 -0.000123425 -0.000224148 113 1 0.000145179 -0.000149998 -0.000261849 114 1 -0.000253181 0.000158718 0.000213060 115 1 -0.000131183 -0.000283997 0.000174157 116 1 0.000291670 -0.000335279 0.000237007 117 1 -0.000339008 0.000143137 -0.000341242 118 1 0.015765855 0.007497126 -0.023024141 119 1 0.029662240 0.016026271 -0.019581455 120 1 0.000903182 -0.000043662 -0.000863981 121 1 0.001605821 0.000048407 0.000315120 122 1 0.000504925 -0.000435554 -0.000234703 123 1 -0.001977440 -0.001334897 0.000640371 124 1 0.000067972 -0.000242856 0.000270105 125 1 -0.000163109 0.000316040 0.000240099 126 1 -0.000187735 0.000632243 -0.000270717 127 1 0.000788790 0.000773098 0.000374040 128 1 0.000260512 0.000361251 0.000233109 129 1 0.001206876 0.000270309 0.000541768 130 6 -0.026283126 0.014465522 0.007266981 131 8 -0.007334003 -0.001806368 0.025422321 132 6 -0.021990306 -0.020367747 0.014662391 133 1 -0.002907725 -0.000036861 0.006922949 134 1 -0.047464144 -0.032699402 0.058044392 135 1 -0.013145938 -0.005511193 -0.012080579 136 7 -0.002552457 -0.002823988 -0.001046129 137 1 0.002198567 0.000628855 0.000844262 138 1 0.000235300 0.000726536 0.000432988 139 6 0.000391324 -0.002682877 0.003388925 140 8 0.000974719 0.001030281 -0.001839715 141 6 -0.000224763 0.001042064 -0.000949137 142 1 0.000013321 -0.000017588 0.000041045 143 1 -0.000127751 0.000177133 -0.000285868 144 1 -0.000024458 -0.000132419 -0.000136194 145 7 0.012522657 0.003647454 -0.000014578 146 1 -0.007861251 -0.001255124 -0.001355340 147 1 0.000578756 -0.000224117 0.000204786 148 6 -0.000950470 -0.002887468 -0.000605432 149 8 -0.000568422 0.000389795 0.000784778 150 6 -0.000403975 0.000986312 -0.000271480 151 1 0.000761904 -0.000251358 -0.000441827 152 1 -0.000109884 0.000063460 -0.000012940 153 1 -0.000401195 -0.000249363 -0.000424872 154 7 0.004695712 -0.000774923 0.005293086 155 1 -0.000690188 0.000751595 0.000613119 156 1 -0.001119690 0.000124160 -0.000492678 ------------------------------------------------------------------- Cartesian Forces: Max 0.479156441 RMS 0.031075812 Leave Link 716 at Tue Apr 1 11:46:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.473873225 RMS 0.198376635 Search for a local minimum. Step number 2 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19838D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 4.79D-01 DEPred=-3.09D-02 R=-1.55D+01 Trust test=-1.55D+01 RLast= 5.49D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00234 0.00238 0.00245 0.00259 Eigenvalues --- 0.00268 0.00272 0.00312 0.00326 0.00335 Eigenvalues --- 0.00387 0.00394 0.00511 0.00534 0.00541 Eigenvalues --- 0.00629 0.00694 0.00770 0.00775 0.00776 Eigenvalues --- 0.00783 0.00795 0.00799 0.00936 0.00947 Eigenvalues --- 0.00950 0.00970 0.01058 0.01078 0.01099 Eigenvalues --- 0.01112 0.01126 0.01164 0.01188 0.01225 Eigenvalues --- 0.01244 0.01271 0.01333 0.01338 0.01356 Eigenvalues --- 0.01369 0.01408 0.01417 0.01432 0.01491 Eigenvalues --- 0.01531 0.01593 0.01603 0.01607 0.01637 Eigenvalues --- 0.01668 0.01714 0.01742 0.01768 0.01810 Eigenvalues --- 0.01844 0.01877 0.01907 0.01925 0.01940 Eigenvalues --- 0.01943 0.01943 0.01962 0.01972 0.02012 Eigenvalues --- 0.02026 0.02036 0.02059 0.02061 0.02070 Eigenvalues --- 0.02073 0.02084 0.02147 0.02159 0.02182 Eigenvalues --- 0.02204 0.02233 0.02290 0.02291 0.02309 Eigenvalues --- 0.02318 0.02371 0.02438 0.02456 0.02496 Eigenvalues --- 0.02764 0.02899 0.03199 0.03247 0.03614 Eigenvalues --- 0.03630 0.03720 0.03848 0.03870 0.03921 Eigenvalues --- 0.04042 0.04106 0.04218 0.04239 0.04335 Eigenvalues --- 0.04401 0.04615 0.04622 0.04664 0.04896 Eigenvalues --- 0.04953 0.05066 0.05113 0.05161 0.05199 Eigenvalues --- 0.05237 0.05263 0.05328 0.05363 0.05368 Eigenvalues --- 0.05422 0.05463 0.05523 0.05577 0.05651 Eigenvalues --- 0.05666 0.05678 0.05718 0.05929 0.06150 Eigenvalues --- 0.06226 0.06248 0.06323 0.06628 0.06870 Eigenvalues --- 0.06977 0.07039 0.07043 0.07079 0.07083 Eigenvalues --- 0.07099 0.07109 0.07187 0.07197 0.07203 Eigenvalues --- 0.07206 0.07345 0.07459 0.07461 0.07525 Eigenvalues --- 0.07565 0.07764 0.07839 0.07956 0.08525 Eigenvalues --- 0.08878 0.09056 0.09438 0.09532 0.09636 Eigenvalues --- 0.09744 0.10024 0.10398 0.10603 0.11036 Eigenvalues --- 0.11212 0.11374 0.11670 0.12062 0.12227 Eigenvalues --- 0.12507 0.12767 0.12887 0.12974 0.13062 Eigenvalues --- 0.13457 0.13489 0.13704 0.14041 0.14470 Eigenvalues --- 0.14733 0.14757 0.15355 0.15387 0.15820 Eigenvalues --- 0.15844 0.15950 0.15990 0.15992 0.15996 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16625 Eigenvalues --- 0.16749 0.17134 0.17286 0.17637 0.17671 Eigenvalues --- 0.17918 0.18151 0.18591 0.18817 0.18910 Eigenvalues --- 0.18966 0.19185 0.19631 0.20148 0.20294 Eigenvalues --- 0.20322 0.20993 0.21192 0.21938 0.21981 Eigenvalues --- 0.21992 0.22025 0.22084 0.22142 0.22274 Eigenvalues --- 0.22380 0.22387 0.22794 0.22830 0.22899 Eigenvalues --- 0.23073 0.23197 0.23562 0.23587 0.23653 Eigenvalues --- 0.23724 0.23754 0.23792 0.23800 0.24011 Eigenvalues --- 0.24127 0.24229 0.24438 0.24725 0.24818 Eigenvalues --- 0.24857 0.24917 0.24918 0.24929 0.24940 Eigenvalues --- 0.24952 0.24955 0.24958 0.24958 0.24965 Eigenvalues --- 0.24973 0.24979 0.24982 0.24987 0.24988 Eigenvalues --- 0.24990 0.24993 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26827 Eigenvalues --- 0.27465 0.27938 0.28018 0.28250 0.28282 Eigenvalues --- 0.28325 0.28431 0.28527 0.28669 0.28687 Eigenvalues --- 0.28726 0.28910 0.29632 0.30437 0.30603 Eigenvalues --- 0.30654 0.31558 0.31779 0.32360 0.32400 Eigenvalues --- 0.32440 0.32509 0.32559 0.32608 0.32939 Eigenvalues --- 0.33043 0.33384 0.33606 0.33865 0.33870 Eigenvalues --- 0.33888 0.33891 0.33912 0.33927 0.33935 Eigenvalues --- 0.33952 0.33959 0.33962 0.33966 0.33968 Eigenvalues --- 0.33994 0.34044 0.34122 0.34143 0.34170 Eigenvalues --- 0.34173 0.34179 0.34210 0.34221 0.34226 Eigenvalues --- 0.34242 0.34266 0.34272 0.34281 0.34305 Eigenvalues --- 0.34324 0.34328 0.34336 0.34349 0.34366 Eigenvalues --- 0.34373 0.34376 0.34406 0.34411 0.34414 Eigenvalues --- 0.34422 0.34427 0.34429 0.34443 0.34454 Eigenvalues --- 0.34459 0.34480 0.34522 0.34534 0.34565 Eigenvalues --- 0.34596 0.34610 0.34650 0.34654 0.34666 Eigenvalues --- 0.34683 0.34696 0.34713 0.34778 0.34910 Eigenvalues --- 0.35463 0.35582 0.35604 0.35653 0.35815 Eigenvalues --- 0.36141 0.36296 0.36699 0.36812 0.37414 Eigenvalues --- 0.37456 0.37463 0.37842 0.38348 0.39080 Eigenvalues --- 0.39627 0.41012 0.41854 0.42008 0.42302 Eigenvalues --- 0.42477 0.43255 0.43706 0.43999 0.44649 Eigenvalues --- 0.44783 0.45256 0.45376 0.45485 0.45575 Eigenvalues --- 0.45943 0.45997 0.46045 0.46080 0.46822 Eigenvalues --- 0.47639 0.47999 0.48509 0.48672 0.48792 Eigenvalues --- 0.49012 0.49093 0.49201 0.49318 0.50104 Eigenvalues --- 0.51378 0.51448 0.52132 0.52214 0.52391 Eigenvalues --- 0.53285 0.54019 0.54316 0.56388 0.58537 Eigenvalues --- 0.76127 0.81550 0.83496 0.84516 0.88099 Eigenvalues --- 0.89495 0.90653 0.91281 0.91570 0.92214 Eigenvalues --- 0.92960 30.34424 RFO step: Lambda=-1.19727951D-01 EMin= 1.09672371D-03 Quartic linear search produced a step of -0.94312. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.18621585 RMS(Int)= 0.00483650 Iteration 2 RMS(Cart)= 0.06380596 RMS(Int)= 0.00045606 Iteration 3 RMS(Cart)= 0.00131291 RMS(Int)= 0.00009414 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00009414 ITry= 1 IFail=0 DXMaxC= 1.78D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95563 -0.07603 -0.01399 0.00904 -0.00495 1.95068 R2 2.75155 -0.01983 -0.00001 -0.00012 -0.00014 2.75141 R3 2.60685 0.09363 -0.00009 0.00057 0.00047 2.60732 R4 2.07317 0.00069 -0.00058 0.00039 -0.00020 2.07297 R5 2.91099 0.53450 0.00247 0.00277 0.00524 2.91623 R6 2.91273 -0.00144 0.00239 -0.00154 0.00085 2.91358 R7 2.07450 -0.01706 -0.00104 0.00056 -0.00048 2.07403 R8 2.06585 0.00272 -0.00141 0.00095 -0.00046 2.06539 R9 2.88055 -0.02209 0.00598 -0.00403 0.00196 2.88251 R10 2.06195 -0.00492 0.00049 -0.00036 0.00013 2.06208 R11 2.06724 -0.00153 0.00054 -0.00037 0.00017 2.06741 R12 3.48699 -0.51276 -0.00197 -0.00361 -0.00558 3.48141 R13 3.44909 -0.00101 0.00002 -0.00002 -0.00000 3.44909 R14 4.61145 0.14243 0.01863 -0.00671 0.01191 4.62337 R15 2.06655 0.00001 -0.00030 0.00020 -0.00010 2.06644 R16 2.06283 0.00064 -0.00060 0.00040 -0.00020 2.06263 R17 2.06760 0.00017 -0.00057 0.00037 -0.00019 2.06741 R18 2.32620 0.00111 -0.00264 0.00192 -0.00071 2.32549 R19 2.56203 0.00142 -0.00436 0.00304 -0.00132 2.56071 R20 1.91740 0.00033 -0.00057 0.00039 -0.00018 1.91722 R21 2.75752 0.00167 -0.00518 0.00346 -0.00172 2.75580 R22 2.60132 -0.00075 0.00401 -0.00277 0.00124 2.60256 R23 2.06622 0.00035 0.00116 -0.00076 0.00040 2.06662 R24 2.91467 -0.00039 -0.00248 0.00159 -0.00090 2.91377 R25 2.91055 0.00425 -0.00051 0.00036 -0.00015 2.91040 R26 2.07139 0.00014 -0.00106 0.00070 -0.00036 2.07103 R27 2.06708 0.00003 -0.00067 0.00044 -0.00023 2.06685 R28 3.46005 0.00386 0.00074 -0.00042 0.00031 3.46036 R29 3.55978 -0.00348 -0.01477 0.00892 -0.00585 3.55393 R30 2.33148 -0.00480 0.00601 -0.00438 0.00163 2.33311 R31 2.54569 0.00575 -0.00631 0.00444 -0.00187 2.54382 R32 1.91575 0.00007 -0.00158 0.00108 -0.00050 1.91525 R33 2.75242 -0.00041 -0.00073 0.00048 -0.00025 2.75217 R34 2.59119 -0.00239 0.00592 -0.00410 0.00182 2.59301 R35 2.07145 0.00002 -0.00053 0.00035 -0.00018 2.07127 R36 2.90585 0.00424 -0.00119 0.00066 -0.00052 2.90532 R37 2.91556 0.00441 -0.00030 0.00003 -0.00027 2.91529 R38 2.06681 0.00009 -0.00062 0.00041 -0.00021 2.06660 R39 2.06656 0.00001 0.00047 -0.00031 0.00016 2.06672 R40 3.47977 0.00533 0.00229 -0.00160 0.00070 3.48047 R41 3.54942 0.00435 -0.01013 0.00611 -0.00402 3.54540 R42 2.33025 0.00080 -0.00384 0.00280 -0.00104 2.32921 R43 2.56941 0.00420 0.00254 -0.00183 0.00072 2.57013 R44 1.93231 -0.00316 -0.00070 0.00046 -0.00024 1.93206 R45 2.75606 0.00926 0.00107 -0.00082 0.00025 2.75631 R46 2.06630 0.00007 0.00011 -0.00007 0.00004 2.06634 R47 2.91408 -0.00008 -0.00159 0.00093 -0.00066 2.91342 R48 2.92195 0.00194 0.00075 -0.00046 0.00029 2.92224 R49 2.06177 0.00209 -0.00005 0.00005 -0.00000 2.06177 R50 2.07620 -0.00024 -0.00171 0.00112 -0.00059 2.07561 R51 2.82859 -0.00064 0.00022 -0.00004 0.00018 2.82877 R52 2.62354 0.00446 -0.00338 0.00228 -0.00110 2.62243 R53 2.59573 -0.00964 -0.00149 0.00104 -0.00045 2.59528 R54 1.90705 -0.00029 0.00179 -0.00123 0.00057 1.90762 R55 2.57005 0.00716 -0.00506 0.00355 -0.00151 2.56854 R56 2.04001 0.00003 -0.00132 0.00087 -0.00044 2.03957 R57 2.49577 -0.00253 0.00460 -0.00320 0.00140 2.49717 R58 2.60461 -0.00362 0.00566 -0.00383 0.00184 2.60644 R59 3.84794 -0.00498 0.00588 -0.00304 0.00284 3.85077 R60 2.03697 0.00148 -0.00072 0.00049 -0.00023 2.03674 R61 2.33219 -0.00534 -0.00049 0.00034 -0.00015 2.33203 R62 2.56414 0.00601 -0.00378 0.00266 -0.00112 2.56302 R63 3.79306 0.26060 -0.00543 0.00666 0.00132 3.79438 R64 3.87387 0.10406 -0.00820 0.00648 -0.00168 3.87219 R65 3.84991 -0.03660 -0.01073 0.00554 -0.00518 3.84472 R66 3.79346 -0.15315 -0.01921 0.00888 -0.01030 3.78316 R67 2.61663 0.21902 -0.02081 0.01554 -0.00528 2.61135 R68 2.65850 0.39496 0.02278 -0.01301 0.00975 2.66825 R69 2.06199 -0.00056 -0.00343 0.00226 -0.00117 2.06081 R70 2.64157 -0.13992 0.02542 -0.01825 0.00710 2.64867 R71 2.62709 -0.21343 -0.02130 0.01336 -0.00802 2.61908 R72 2.05054 0.00009 -0.00118 0.00078 -0.00040 2.05014 R73 2.64972 -0.01995 0.02299 -0.01582 0.00719 2.65692 R74 2.62352 -0.04366 -0.02150 0.01450 -0.00698 2.61654 R75 2.05040 0.00028 -0.00318 0.00211 -0.00108 2.04932 R76 2.65453 0.07708 0.01159 -0.00746 0.00408 2.65861 R77 2.61024 0.05962 -0.01333 0.00959 -0.00378 2.60646 R78 2.05053 0.00020 -0.00299 0.00198 -0.00101 2.04952 R79 2.62164 0.00130 0.01438 -0.00963 0.00482 2.62646 R80 2.56920 0.18275 -0.01643 0.01231 -0.00412 2.56508 R81 2.76760 0.69741 0.00177 0.00381 0.00561 2.77321 R82 2.58191 -0.29506 -0.00033 -0.00143 -0.00180 2.58011 R83 2.83537 -0.01948 -0.00046 0.00015 -0.00030 2.83507 R84 2.75985 -0.28081 0.00597 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0.00149 3.07065 D354 3.13609 -0.02061 -0.00753 0.00173 -0.00578 3.13032 D355 0.00126 -0.00546 -0.00401 0.00118 -0.00283 -0.00158 D356 -3.11536 0.03254 -0.00381 0.00097 -0.00281 -3.11817 D357 -0.01932 0.02526 -0.00354 0.00110 -0.00242 -0.02175 D358 0.00028 0.00267 -0.00384 0.00100 -0.00283 -0.00254 D359 3.09632 -0.00461 -0.00357 0.00113 -0.00244 3.09388 D360 0.00046 -0.00568 0.00126 -0.00025 0.00101 0.00147 D361 3.11128 -0.00672 0.00278 -0.00047 0.00230 3.11359 D362 -3.09168 0.00218 0.00098 -0.00040 0.00059 -3.09109 D363 0.01914 0.00114 0.00250 -0.00061 0.00189 0.02103 D364 -0.94676 0.00478 -0.00100 0.00028 -0.00072 -0.94748 D365 1.13877 0.00435 0.00024 -0.00032 -0.00008 1.13869 D366 -3.03528 0.00463 -0.00032 -0.00005 -0.00036 -3.03565 D367 2.13776 -0.00425 -0.00076 0.00050 -0.00027 2.13750 D368 -2.05989 -0.00468 0.00048 -0.00010 0.00037 -2.05952 D369 0.04924 -0.00440 -0.00008 0.00017 0.00009 0.04933 D370 -3.13591 0.02248 0.00520 -0.00111 0.00407 -3.13184 D371 -0.00110 0.00723 0.00169 -0.00057 0.00111 0.00001 D372 0.03430 0.02377 0.00382 -0.00092 0.00288 0.03718 D373 -3.11408 0.00852 0.00032 -0.00038 -0.00007 -3.11415 D374 -1.09479 0.00276 0.00430 -0.00168 0.00263 -1.09217 D375 1.06017 0.00285 0.00577 -0.00261 0.00317 1.06334 D376 -3.12536 0.00587 0.00114 -0.00043 0.00073 -3.12463 D377 2.01114 0.00138 0.00594 -0.00186 0.00407 2.01521 D378 -2.11708 0.00148 0.00741 -0.00278 0.00462 -2.11247 D379 -0.01943 0.00450 0.00278 -0.00060 0.00217 -0.01726 D380 1.14401 -0.00612 -0.00526 0.00241 -0.00284 1.14117 D381 -3.05309 -0.00643 -0.00010 0.00011 0.00001 -3.05308 D382 -0.97109 -0.00635 -0.00116 0.00058 -0.00057 -0.97166 D383 -1.06966 0.00597 -0.00417 0.00175 -0.00243 -1.07209 D384 1.01642 0.00565 0.00098 -0.00054 0.00042 1.01684 D385 3.09843 0.00574 -0.00008 -0.00007 -0.00016 3.09827 D386 3.09938 0.00076 -0.00082 0.00027 -0.00055 3.09883 D387 -1.09772 0.00045 0.00433 -0.00203 0.00230 -1.09542 D388 0.98428 0.00053 0.00327 -0.00156 0.00172 0.98601 D389 0.01152 -0.00846 -0.00471 0.00093 -0.00374 0.00778 D390 -3.13765 -0.02153 -0.00873 0.00281 -0.00584 3.13970 D391 -3.10010 -0.02333 -0.00739 0.00191 -0.00545 -3.10555 D392 0.03392 -0.03640 -0.01141 0.00379 -0.00755 0.02637 D393 -0.02456 0.15608 0.02679 -0.00771 0.01907 -0.00548 D394 3.13125 0.00610 0.00702 -0.00269 0.00437 3.13561 D395 3.08650 0.17531 0.02948 -0.00864 0.02084 3.10734 D396 -0.04088 0.02534 0.00971 -0.00362 0.00613 -0.03475 D397 3.11992 0.02375 0.00540 -0.00113 0.00435 3.12428 D398 -0.01227 0.00006 0.00284 -0.00063 0.00225 -0.01002 D399 -0.01407 0.03751 0.00944 -0.00301 0.00647 -0.00761 D400 3.13692 0.01383 0.00688 -0.00252 0.00437 3.14129 D401 -0.01029 -0.02191 -0.00327 0.00070 -0.00254 -0.01283 D402 -3.12820 -0.06523 0.00158 -0.00161 -0.00007 -3.12826 D403 3.12146 0.00290 -0.00060 0.00020 -0.00035 3.12111 D404 0.00355 -0.04042 0.00425 -0.00211 0.00213 0.00568 D405 -0.97218 0.01464 0.00107 -0.00005 0.00103 -0.97116 D406 1.12625 0.01448 0.00134 -0.00017 0.00117 1.12742 D407 -3.07039 0.01448 0.00211 -0.00054 0.00157 -3.06882 D408 2.18082 -0.01444 -0.00195 0.00046 -0.00149 2.17933 D409 -2.00393 -0.01459 -0.00168 0.00034 -0.00135 -2.00527 D410 0.08261 -0.01459 -0.00091 -0.00003 -0.00095 0.08167 D411 -3.09477 -0.15440 -0.02305 0.00644 -0.01656 -3.11132 D412 0.03287 -0.00568 -0.00366 0.00150 -0.00212 0.03075 D413 0.02472 -0.11573 -0.02675 0.00815 -0.01860 0.00612 D414 -3.13083 0.03299 -0.00737 0.00321 -0.00416 -3.13499 D415 1.83419 0.02434 -0.00815 0.00332 -0.00470 1.82949 D416 -2.36668 0.03588 -0.01528 0.00683 -0.00848 -2.37516 D417 -0.30280 0.01858 0.00295 -0.00233 0.00047 -0.30233 D418 -1.27958 -0.02633 -0.00324 0.00102 -0.00207 -1.28165 D419 0.80273 -0.01478 -0.01038 0.00453 -0.00584 0.79689 D420 2.86661 -0.03209 0.00785 -0.00463 0.00311 2.86972 D421 2.27844 0.01405 -0.02944 0.01182 -0.01744 2.26100 D422 -1.85198 0.00082 -0.01962 0.00701 -0.01248 -1.86447 D423 0.21740 0.00646 0.00050 -0.00216 -0.00171 0.21568 D424 0.15538 0.00344 -0.01704 0.00585 -0.01117 0.14420 D425 2.30814 -0.00980 -0.00721 0.00104 -0.00622 2.30192 D426 -1.90567 -0.00416 0.01291 -0.00813 0.00455 -1.90112 D427 -1.87007 0.01572 -0.03257 0.01327 -0.01920 -1.88927 D428 0.28269 0.00248 -0.02275 0.00846 -0.01424 0.26844 D429 2.35207 0.00812 -0.00263 -0.00070 -0.00347 2.34859 D430 2.63062 -0.01097 -0.01335 0.00489 -0.00828 2.62234 D431 -0.53669 -0.00779 -0.03062 0.01017 -0.02026 -0.55694 D432 0.45065 0.00150 -0.01414 0.00432 -0.00979 0.44086 D433 -2.71666 0.00469 -0.03140 0.00961 -0.02177 -2.73843 D434 -1.53981 -0.00493 -0.00834 0.00117 -0.00738 -1.54718 D435 1.57607 -0.00174 -0.02561 0.00646 -0.01935 1.55672 D436 -1.75976 0.01258 -0.00043 0.00086 0.00042 -1.75933 D437 0.33052 0.00601 -0.00120 0.00107 -0.00013 0.33038 D438 2.47202 0.03025 0.00673 -0.00227 0.00446 2.47648 D439 1.32166 -0.03685 0.00065 -0.00075 -0.00010 1.32156 D440 -2.87125 -0.04342 -0.00012 -0.00055 -0.00066 -2.87191 D441 -0.72974 -0.01918 0.00781 -0.00388 0.00393 -0.72581 D442 -2.15797 0.00004 -0.00245 0.00083 -0.00160 -2.15957 D443 -0.03476 0.00015 -0.00282 0.00100 -0.00180 -0.03657 D444 2.08930 0.00005 -0.00141 0.00033 -0.00106 2.08823 D445 0.95866 -0.00018 0.00259 -0.00080 0.00178 0.96043 D446 3.08186 -0.00006 0.00222 -0.00063 0.00158 3.08344 D447 -1.07726 -0.00017 0.00363 -0.00130 0.00232 -1.07495 D448 -0.78973 -0.00043 0.00145 -0.00048 0.00097 -0.78877 D449 1.30660 -0.00013 0.00229 -0.00088 0.00141 1.30801 D450 -2.91091 0.00033 0.00063 -0.00007 0.00056 -2.91035 D451 2.35778 -0.00055 -0.00066 0.00021 -0.00044 2.35734 D452 -1.82907 -0.00026 0.00018 -0.00019 -0.00000 -1.82907 D453 0.23661 0.00020 -0.00148 0.00062 -0.00085 0.23576 Item Value Threshold Converged? Maximum Force 1.473873 0.002500 NO RMS Force 0.198377 0.001667 NO Maximum Displacement 1.776694 0.010000 NO RMS Displacement 0.247686 0.006667 NO Predicted change in Energy=-1.071511D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 11:46:38 2025, MaxMem= 4026531840 cpu: 6.9 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.785826 -1.631007 2.343617 2 1 0 16.426843 -2.009295 1.628392 3 6 0 15.224542 -0.309120 2.103911 4 1 0 15.349546 0.266298 3.029445 5 6 0 15.931597 0.398146 0.928614 6 1 0 16.154704 -0.337015 0.144823 7 1 0 15.245893 1.135805 0.504088 8 6 0 17.272595 1.028537 1.290617 9 1 0 17.940629 0.249979 1.662517 10 1 0 17.738343 1.477668 0.408430 11 16 0 17.262493 2.291782 2.631555 12 6 0 16.082018 3.524001 1.983949 13 1 0 15.081547 3.083532 1.955297 14 1 0 16.090712 4.365316 2.679273 15 1 0 16.380011 3.872185 0.990539 16 6 0 13.703106 -0.289761 1.854914 17 8 0 13.098251 0.769301 1.690901 18 7 0 20.942651 10.774955 0.087075 19 1 0 20.833164 10.794105 -0.921367 20 6 0 21.003720 9.446382 0.685255 21 1 0 20.050461 9.202223 1.162392 22 6 0 21.344231 8.398001 -0.392891 23 1 0 22.291221 8.663588 -0.876382 24 1 0 21.473624 7.417012 0.073121 25 16 0 20.125659 8.261007 -1.752819 26 6 0 22.052360 9.341746 1.808363 27 8 0 21.846598 8.576984 2.755519 28 7 0 21.528818 9.426865 6.100666 29 1 0 20.543390 9.526823 5.885885 30 6 0 21.902078 8.339498 6.994739 31 1 0 22.133057 8.722366 7.995453 32 6 0 20.781174 7.289836 7.068760 33 1 0 20.647673 6.822776 6.088972 34 1 0 21.075193 6.518699 7.786392 35 16 0 19.170617 8.033068 7.564639 36 6 0 23.195341 7.636254 6.533371 37 8 0 24.048424 7.278026 7.347700 38 7 0 23.281176 7.383954 5.199681 39 1 0 22.639276 7.841644 4.548687 40 6 0 24.533169 6.888595 4.638815 41 1 0 24.964825 6.215318 5.384488 42 6 0 24.323260 6.157096 3.298021 43 1 0 24.019347 6.892546 2.551617 44 1 0 25.298775 5.774653 2.968600 45 6 0 23.310992 5.054665 3.325041 46 7 0 23.599275 3.743963 3.678246 47 1 0 24.502348 3.382876 3.948617 48 6 0 22.458105 3.012366 3.578453 49 1 0 22.399426 1.953568 3.779391 50 7 0 21.453886 3.777741 3.188637 51 6 0 21.970000 5.046773 3.028724 52 1 0 21.356186 5.880583 2.729329 53 6 0 25.455063 8.119151 4.474085 54 8 0 25.512626 8.778337 3.432421 55 26 0 19.541746 3.147039 2.875063 56 6 0 20.226621 -0.107339 3.659242 57 6 0 20.401728 2.546946 -0.371707 58 6 0 18.583359 6.337141 2.017861 59 6 0 18.881620 3.825712 6.145817 60 7 0 20.197813 1.549231 1.851224 61 6 0 20.346028 0.253087 2.330562 62 6 0 20.681159 -0.662426 1.233685 63 6 0 20.824380 0.114144 0.119876 64 6 0 20.493731 1.476567 0.528484 65 6 0 21.160554 -0.294750 -1.281377 66 6 0 20.683659 -2.159518 1.331014 67 6 0 19.240712 -2.733296 1.348070 68 6 0 18.420315 -2.404101 0.081944 69 8 0 19.035673 -2.385192 -1.012709 70 8 0 17.168811 -2.199769 0.214626 71 7 0 19.473576 4.237642 1.141672 72 6 0 19.905097 3.810965 -0.095145 73 6 0 19.730451 4.860461 -1.086521 74 6 0 19.175074 5.930747 -0.423708 75 6 0 19.043485 5.515267 0.974028 76 6 0 20.087886 4.717202 -2.537509 77 6 0 18.736409 7.259112 -0.976243 78 6 0 17.642878 7.142757 -2.051212 79 7 0 18.839094 4.764283 3.890029 80 6 0 18.522852 5.998812 3.359137 81 6 0 18.143892 6.926602 4.417346 82 6 0 18.235408 6.224482 5.594130 83 6 0 18.673046 4.873770 5.230734 84 6 0 17.800030 8.368382 4.178278 85 6 0 17.994503 6.682527 7.005433 86 6 0 16.566156 7.181923 7.276320 87 7 0 19.592985 2.079345 4.567772 88 6 0 19.284537 2.540188 5.850030 89 6 0 19.436190 1.471901 6.819051 90 6 0 19.826975 0.358425 6.128130 91 6 0 19.891664 0.771854 4.712094 92 6 0 19.187853 1.613163 8.290807 93 6 0 20.113339 -1.026507 6.612218 94 6 0 18.974795 -2.033797 6.265364 95 6 0 19.524594 -3.358640 5.558744 96 8 0 18.824891 -4.368476 5.794584 97 8 0 20.540505 -3.214037 4.838354 98 1 0 19.784839 2.422814 8.732750 99 1 0 18.132810 1.832995 8.503314 100 1 0 19.440677 0.689701 8.819919 101 1 0 18.603508 8.881980 3.633553 102 1 0 16.884909 8.472815 3.578990 103 1 0 17.649750 8.906919 5.116012 104 1 0 21.034269 4.178628 -2.662302 105 1 0 19.323319 4.150099 -3.086810 106 1 0 20.198596 5.691568 -3.019707 107 1 0 20.272126 -0.275646 -1.922129 108 1 0 21.925977 0.361430 -1.719680 109 1 0 21.525338 -1.322919 -1.308605 110 1 0 18.391210 -2.308196 7.147525 111 1 0 18.268215 -1.605910 5.543048 112 1 0 16.311836 8.049638 6.661498 113 1 0 15.855029 6.381750 7.045565 114 1 0 16.443984 7.458839 8.329974 115 1 0 17.988602 6.578260 -2.921694 116 1 0 16.778593 6.619018 -1.629871 117 1 0 17.316339 8.133390 -2.389174 118 1 0 19.310830 -3.825464 1.438414 119 1 0 18.710741 -2.384396 2.239067 120 1 0 21.025401 -1.412898 6.145741 121 1 0 20.269084 -1.011148 7.697401 122 1 0 21.207714 -2.584289 0.470089 123 1 0 21.195227 -2.495345 2.240730 124 1 0 18.675869 4.029438 7.191010 125 1 0 18.280336 7.346534 1.762243 126 1 0 20.689164 2.336879 -1.396517 127 1 0 20.401591 -1.149786 3.927489 128 1 0 18.180769 5.849435 7.686389 129 1 0 18.335698 7.877878 -0.169930 130 6 0 15.963168 -2.083632 3.634877 131 8 0 15.568044 -1.458080 4.616762 132 6 0 16.611138 -3.454088 3.736461 133 1 0 15.823082 -4.195381 3.927554 134 1 0 17.133544 -3.731202 2.816766 135 1 0 17.304621 -3.492492 4.582682 136 7 0 13.103155 -1.504434 1.825835 137 1 0 13.651092 -2.333549 2.006517 138 1 0 12.099743 -1.558574 1.734804 139 6 0 20.375842 11.808050 0.799936 140 8 0 20.120599 11.707464 1.994256 141 6 0 20.115459 13.085099 0.020171 142 1 0 20.624508 13.914824 0.520278 143 1 0 20.448996 13.037598 -1.020803 144 1 0 19.042424 13.301456 0.042734 145 7 0 23.197495 10.026340 1.629290 146 1 0 24.003137 9.857129 2.236826 147 1 0 23.283384 10.669114 0.855729 148 6 0 22.367742 10.496087 5.911472 149 8 0 23.533152 10.475695 6.299993 150 6 0 21.749311 11.686718 5.201863 151 1 0 21.163121 11.393465 4.325131 152 1 0 21.082880 12.222322 5.890186 153 1 0 22.549533 12.364753 4.898955 154 7 0 26.156164 8.429658 5.592820 155 1 0 25.814918 8.043680 6.471182 156 1 0 26.535824 9.368457 5.629899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335488 0.0153420 0.0137805 Leave Link 202 at Tue Apr 1 11:46:38 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18875.7551548095 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 11:46:38 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75705 LenP2D= 220517. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.38D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1305 1294 1294 1304 1305 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 11:46:42 2025, MaxMem= 4026531840 cpu: 60.2 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 11:46:42 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.035517 0.083402 0.026532 Rot= 0.999999 -0.000938 -0.000506 0.000899 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.051455 -0.103968 -0.036116 Rot= 0.999999 -0.000107 0.000172 -0.001390 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.69D-02 Max alpha theta= 20.443 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 11:46:45 2025, MaxMem= 4026531840 cpu: 55.5 elap: 3.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.77893629657 DIIS: error= 4.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.77893629657 IErMin= 1 ErrMin= 4.00D-03 ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-02 BMatP= 4.85D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.005 Goal= None Shift= 0.000 GapD= 86.005 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.30D-04 MaxDP=4.66D-02 OVMax= 3.88D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.30D-04 CP: 9.99D-01 E= -5072.85530684334 Delta-E= -0.076370546765 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.85530684334 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 4.85D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.314D-01 0.969D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.311D-01 0.969D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.09D-02 DE=-7.64D-02 OVMax= 3.09D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 9.99D-01 9.64D-01 E= -5072.84922469816 Delta-E= 0.006082145177 Rises=F Damp=F DIIS: error= 2.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.85530684334 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-02 BMatP= 3.09D-03 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: -0.372D-01 0.674D+00 0.363D+00 Coeff-En: 0.000D+00 0.720D+00 0.280D+00 Coeff: -0.651D-02 0.712D+00 0.294D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.85D-05 MaxDP=6.73D-03 DE= 6.08D-03 OVMax= 3.06D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.30D-05 CP: 9.99D-01 1.02D+00 4.48D-01 E= -5072.85803780552 Delta-E= -0.008813107361 Rises=F Damp=F DIIS: error= 6.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.85803780552 IErMin= 4 ErrMin= 6.86D-04 ErrMax= 6.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-04 BMatP= 3.09D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.86D-03 Coeff-Com: -0.286D-01 0.418D+00 0.196D+00 0.415D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.285D-01 0.415D+00 0.194D+00 0.419D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=4.35D-03 DE=-8.81D-03 OVMax= 8.25D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 9.99D-01 1.03D+00 4.19D-01 4.64D-01 E= -5072.85824203760 Delta-E= -0.000204232081 Rises=F Damp=F DIIS: error= 8.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.85824203760 IErMin= 4 ErrMin= 6.86D-04 ErrMax= 8.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 5.24D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.79D-03 Coeff-Com: -0.172D-01 0.225D+00 0.948D-01 0.388D+00 0.310D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.379D+00 0.621D+00 Coeff: -0.170D-01 0.223D+00 0.939D-01 0.388D+00 0.312D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=3.44D-03 DE=-2.04D-04 OVMax= 5.62D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.00D-06 CP: 9.99D-01 1.03D+00 4.16D-01 5.14D-01 4.25D-01 E= -5072.85843780269 Delta-E= -0.000195765086 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.85843780269 IErMin= 6 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-05 BMatP= 3.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: -0.755D-02 0.903D-01 0.330D-01 0.233D+00 0.276D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.196D+00 0.804D+00 Coeff: -0.753D-02 0.900D-01 0.330D-01 0.233D+00 0.276D+00 0.376D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.74D-06 MaxDP=1.14D-03 DE=-1.96D-04 OVMax= 3.82D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.82D-06 CP: 9.99D-01 1.03D+00 4.03D-01 6.01D-01 4.72D-01 CP: 4.44D-01 E= -5072.85848155321 Delta-E= -0.000043750526 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.85848155321 IErMin= 7 ErrMin= 7.62D-05 ErrMax= 7.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-06 BMatP= 6.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.213D-01 0.507D-02 0.100D+00 0.152D+00 0.303D+00 Coeff-Com: 0.420D+00 Coeff: -0.218D-02 0.213D-01 0.507D-02 0.100D+00 0.152D+00 0.303D+00 Coeff: 0.420D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=5.84D-04 DE=-4.38D-05 OVMax= 1.55D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 9.99D-01 1.03D+00 4.10D-01 5.86D-01 5.22D-01 CP: 6.06D-01 5.94D-01 E= -5072.85849250066 Delta-E= -0.000010947446 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.85849250066 IErMin= 8 ErrMin= 2.48D-05 ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-07 BMatP= 9.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-04-0.412D-02-0.307D-02 0.183D-01 0.441D-01 0.119D+00 Coeff-Com: 0.258D+00 0.568D+00 Coeff: 0.381D-04-0.412D-02-0.307D-02 0.183D-01 0.441D-01 0.119D+00 Coeff: 0.258D+00 0.568D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.59D-04 DE=-1.09D-05 OVMax= 6.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 9.99D-01 1.03D+00 4.11D-01 5.96D-01 5.32D-01 CP: 6.23D-01 7.41D-01 9.89D-01 E= -5072.85849401071 Delta-E= -0.000001510056 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.85849401071 IErMin= 9 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 8.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.749D-02-0.316D-02-0.913D-02-0.385D-02 0.135D-01 Coeff-Com: 0.737D-01 0.356D+00 0.580D+00 Coeff: 0.491D-03-0.749D-02-0.316D-02-0.913D-02-0.385D-02 0.135D-01 Coeff: 0.737D-01 0.356D+00 0.580D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=4.23D-04 DE=-1.51D-06 OVMax= 5.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.90D-07 CP: 9.99D-01 1.03D+00 4.11D-01 5.98D-01 5.41D-01 CP: 6.52D-01 7.98D-01 1.33D+00 1.05D+00 E= -5072.85849475659 Delta-E= -0.000000745877 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.85849475659 IErMin=10 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.385D-02-0.105D-02-0.147D-01-0.217D-01-0.404D-01 Coeff-Com: -0.538D-01 0.318D-01 0.446D+00 0.658D+00 Coeff: 0.351D-03-0.385D-02-0.105D-02-0.147D-01-0.217D-01-0.404D-01 Coeff: -0.538D-01 0.318D-01 0.446D+00 0.658D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.46D-07 MaxDP=4.60D-04 DE=-7.46D-07 OVMax= 5.51D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 9.99D-01 1.03D+00 4.11D-01 5.99D-01 5.48D-01 CP: 6.79D-01 8.74D-01 1.57D+00 1.62D+00 9.46D-01 E= -5072.85849531068 Delta-E= -0.000000554093 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.85849531068 IErMin=11 ErrMin= 8.72D-06 ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04 0.208D-02 0.140D-02-0.677D-02-0.166D-01-0.475D-01 Coeff-Com: -0.103D+00-0.233D+00-0.120D-01 0.616D+00 0.799D+00 Coeff: -0.343D-04 0.208D-02 0.140D-02-0.677D-02-0.166D-01-0.475D-01 Coeff: -0.103D+00-0.233D+00-0.120D-01 0.616D+00 0.799D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=5.67D-04 DE=-5.54D-07 OVMax= 6.82D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 9.99D-01 1.03D+00 4.11D-01 6.02D-01 5.58D-01 CP: 7.06D-01 9.60D-01 1.93D+00 2.09D+00 1.66D+00 CP: 8.36D-01 E= -5072.85849569400 Delta-E= -0.000000383319 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.85849569400 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 5.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.328D-02 0.162D-02-0.400D-03-0.603D-02-0.261D-01 Coeff-Com: -0.668D-01-0.210D+00-0.176D+00 0.275D+00 0.677D+00 0.529D+00 Coeff: -0.160D-03 0.328D-02 0.162D-02-0.400D-03-0.603D-02-0.261D-01 Coeff: -0.668D-01-0.210D+00-0.176D+00 0.275D+00 0.677D+00 0.529D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=2.80D-04 DE=-3.83D-07 OVMax= 3.37D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 9.99D-01 1.03D+00 4.12D-01 6.04D-01 5.63D-01 CP: 7.20D-01 9.97D-01 2.10D+00 2.37D+00 1.85D+00 CP: 1.30D+00 6.15D-01 E= -5072.85849579042 Delta-E= -0.000000096417 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.85849579042 IErMin=13 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.183D-02 0.817D-03 0.133D-02 0.552D-04-0.696D-02 Coeff-Com: -0.207D-01-0.895D-01-0.123D+00 0.350D-01 0.275D+00 0.381D+00 Coeff-Com: 0.545D+00 Coeff: -0.107D-03 0.183D-02 0.817D-03 0.133D-02 0.552D-04-0.696D-02 Coeff: -0.207D-01-0.895D-01-0.123D+00 0.350D-01 0.275D+00 0.381D+00 Coeff: 0.545D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=9.66D-05 DE=-9.64D-08 OVMax= 1.20D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 9.99D-01 1.03D+00 4.12D-01 6.04D-01 5.64D-01 CP: 7.24D-01 1.01D+00 2.15D+00 2.47D+00 1.97D+00 CP: 1.34D+00 8.36D-01 6.92D-01 E= -5072.85849580339 Delta-E= -0.000000012966 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.85849580339 IErMin=14 ErrMin= 9.48D-07 ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 6.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-04 0.523D-03 0.208D-03 0.862D-03 0.116D-02 0.366D-03 Coeff-Com: -0.322D-03-0.171D-01-0.443D-01-0.307D-01 0.464D-01 0.144D+00 Coeff-Com: 0.349D+00 0.550D+00 Coeff: -0.364D-04 0.523D-03 0.208D-03 0.862D-03 0.116D-02 0.366D-03 Coeff: -0.322D-03-0.171D-01-0.443D-01-0.307D-01 0.464D-01 0.144D+00 Coeff: 0.349D+00 0.550D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=2.49D-05 DE=-1.30D-08 OVMax= 3.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 9.99D-01 1.03D+00 4.12D-01 6.04D-01 5.65D-01 CP: 7.24D-01 1.01D+00 2.17D+00 2.49D+00 1.99D+00 CP: 1.38D+00 8.48D-01 8.44D-01 7.42D-01 E= -5072.85849580425 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.85849580425 IErMin=15 ErrMin= 5.28D-07 ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-05-0.297D-04-0.307D-04 0.296D-03 0.730D-03 0.164D-02 Coeff-Com: 0.413D-02 0.728D-02-0.418D-02-0.285D-01-0.267D-01 0.192D-01 Coeff-Com: 0.124D+00 0.377D+00 0.524D+00 Coeff: -0.285D-05-0.297D-04-0.307D-04 0.296D-03 0.730D-03 0.164D-02 Coeff: 0.413D-02 0.728D-02-0.418D-02-0.285D-01-0.267D-01 0.192D-01 Coeff: 0.124D+00 0.377D+00 0.524D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=7.44D-06 DE=-8.66D-10 OVMax= 9.92D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 9.99D-01 1.03D+00 4.12D-01 6.04D-01 5.64D-01 CP: 7.25D-01 1.02D+00 2.17D+00 2.50D+00 2.00D+00 CP: 1.39D+00 8.70D-01 8.64D-01 8.83D-01 7.61D-01 E= -5072.85849580652 Delta-E= -0.000000002270 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.85849580652 IErMin=16 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-05-0.960D-04-0.494D-04 0.398D-04 0.240D-03 0.867D-03 Coeff-Com: 0.243D-02 0.678D-02 0.462D-02-0.114D-01-0.228D-01-0.112D-01 Coeff-Com: 0.157D-01 0.130D+00 0.299D+00 0.585D+00 Coeff: 0.373D-05-0.960D-04-0.494D-04 0.398D-04 0.240D-03 0.867D-03 Coeff: 0.243D-02 0.678D-02 0.462D-02-0.114D-01-0.228D-01-0.112D-01 Coeff: 0.157D-01 0.130D+00 0.299D+00 0.585D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=2.50D-06 DE=-2.27D-09 OVMax= 4.86D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.68D-09 CP: 9.99D-01 1.03D+00 4.12D-01 6.04D-01 5.64D-01 CP: 7.25D-01 1.02D+00 2.17D+00 2.50D+00 2.00D+00 CP: 1.39D+00 8.76D-01 8.84D-01 9.21D-01 9.04D-01 CP: 1.05D+00 E= -5072.85849580649 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.85849580652 IErMin=17 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-12 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-05-0.454D-04-0.191D-04-0.602D-04-0.687D-04 0.167D-04 Coeff-Com: 0.212D-03 0.174D-02 0.383D-02 0.175D-02-0.523D-02-0.115D-01 Coeff-Com: -0.271D-01-0.371D-01 0.123D-01 0.318D+00 0.743D+00 Coeff: 0.303D-05-0.454D-04-0.191D-04-0.602D-04-0.687D-04 0.167D-04 Coeff: 0.212D-03 0.174D-02 0.383D-02 0.175D-02-0.523D-02-0.115D-01 Coeff: -0.271D-01-0.371D-01 0.123D-01 0.318D+00 0.743D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.63D-09 MaxDP=2.65D-06 DE= 2.91D-11 OVMax= 5.32D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 3.33D-09 CP: 9.99D-01 1.03D+00 4.12D-01 6.04D-01 5.64D-01 CP: 7.25D-01 1.02D+00 2.17D+00 2.50D+00 2.00D+00 CP: 1.39D+00 8.80D-01 8.93D-01 9.62D-01 9.99D-01 CP: 1.36D+00 1.28D+00 E= -5072.85849580416 Delta-E= 0.000000002336 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.85849580652 IErMin=18 ErrMin= 6.85D-08 ErrMax= 6.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 7.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-06 0.120D-04 0.876D-05-0.487D-04-0.124D-03-0.321D-03 Coeff-Com: -0.786D-03-0.164D-02 0.306D-03 0.520D-02 0.571D-02-0.199D-02 Coeff-Com: -0.200D-01-0.669D-01-0.101D+00-0.355D-01 0.409D+00 0.808D+00 Coeff: 0.196D-06 0.120D-04 0.876D-05-0.487D-04-0.124D-03-0.321D-03 Coeff: -0.786D-03-0.164D-02 0.306D-03 0.520D-02 0.571D-02-0.199D-02 Coeff: -0.200D-01-0.669D-01-0.101D+00-0.355D-01 0.409D+00 0.808D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=2.31D-06 DE= 2.34D-09 OVMax= 4.69D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.97D-09 CP: 9.99D-01 1.03D+00 4.12D-01 6.04D-01 5.64D-01 CP: 7.25D-01 1.02D+00 2.17D+00 2.50D+00 2.00D+00 CP: 1.40D+00 8.82D-01 8.99D-01 9.83D-01 1.08D+00 CP: 1.62D+00 1.76D+00 1.23D+00 E= -5072.85849580489 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -5072.85849580652 IErMin=19 ErrMin= 3.80D-08 ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-06 0.239D-04 0.125D-04-0.110D-04-0.629D-04-0.218D-03 Coeff-Com: -0.628D-03-0.175D-02-0.119D-02 0.296D-02 0.588D-02 0.275D-02 Coeff-Com: -0.394D-02-0.331D-01-0.750D-01-0.143D+00 0.725D-02 0.552D+00 Coeff-Com: 0.688D+00 Coeff: -0.904D-06 0.239D-04 0.125D-04-0.110D-04-0.629D-04-0.218D-03 Coeff: -0.628D-03-0.175D-02-0.119D-02 0.296D-02 0.588D-02 0.275D-02 Coeff: -0.394D-02-0.331D-01-0.750D-01-0.143D+00 0.725D-02 0.552D+00 Coeff: 0.688D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=1.44D-06 DE=-7.28D-10 OVMax= 3.07D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.19D-09 CP: 9.99D-01 1.03D+00 4.12D-01 6.04D-01 5.64D-01 CP: 7.25D-01 1.02D+00 2.17D+00 2.50D+00 2.00D+00 CP: 1.40D+00 8.82D-01 9.02D-01 9.95D-01 1.12D+00 CP: 1.77D+00 2.06D+00 1.67D+00 1.08D+00 E= -5072.85849580600 Delta-E= -0.000000001117 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -5072.85849580652 IErMin=20 ErrMin= 1.75D-08 ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-06 0.113D-04 0.521D-05 0.751D-05-0.214D-05-0.390D-04 Coeff-Com: -0.163D-03-0.607D-03-0.864D-03 0.276D-03 0.201D-02 0.234D-02 Coeff-Com: 0.373D-02-0.231D-03-0.163D-01-0.810D-01-0.121D+00 0.964D-01 Coeff-Com: 0.455D+00 0.661D+00 Coeff: -0.633D-06 0.113D-04 0.521D-05 0.751D-05-0.214D-05-0.390D-04 Coeff: -0.163D-03-0.607D-03-0.864D-03 0.276D-03 0.201D-02 0.234D-02 Coeff: 0.373D-02-0.231D-03-0.163D-01-0.810D-01-0.121D+00 0.964D-01 Coeff: 0.455D+00 0.661D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.75D-09 MaxDP=6.67D-07 DE=-1.12D-09 OVMax= 1.52D-06 SCF Done: E(RB3LYP) = -5072.85849581 A.U. after 20 cycles NFock= 20 Conv=0.17D-08 -V/T= 2.0158 KE= 4.994188565887D+03 PE=-4.973842948843D+04 EE= 2.079562727193D+04 Leave Link 502 at Tue Apr 1 11:54:44 2025, MaxMem= 4026531840 cpu: 8608.9 elap: 479.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 11:54:44 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75705 LenP2D= 220517. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 11:54:45 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 11:54:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 11:56:06 2025, MaxMem= 4026531840 cpu: 1449.9 elap: 80.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.02950977D+01 1.12136966D+00-1.32161839D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.008141423 0.001563834 0.019321537 2 1 0.000313710 -0.002055779 -0.014691866 3 6 0.001831787 -0.001071573 0.000626199 4 1 -0.000511766 0.001994950 -0.000230213 5 6 -0.002859765 0.003519379 -0.001222309 6 1 -0.001041878 -0.000567410 0.001692912 7 1 -0.000101668 0.002805680 0.001365896 8 6 -0.002140727 -0.000247872 -0.000846840 9 1 -0.000042863 0.001515964 -0.000521864 10 1 -0.000241918 -0.000619573 0.000158699 11 16 -0.001054556 -0.001565957 0.003238320 12 6 0.000543035 -0.001853106 -0.001912456 13 1 -0.000174752 -0.000219560 -0.000898243 14 1 0.000824927 0.000417268 0.000173264 15 1 -0.000164544 0.000421169 -0.000139487 16 6 0.005648676 0.000779743 0.000562974 17 8 -0.003217052 0.000157108 -0.000082971 18 7 -0.000030527 0.003668130 0.000568020 19 1 -0.000848625 -0.000854304 -0.000140538 20 6 -0.000199799 -0.000956387 0.001450995 21 1 0.000044544 -0.000648294 -0.000112357 22 6 -0.000450826 -0.000978984 -0.000222864 23 1 0.000409949 -0.000345659 0.000155556 24 1 -0.001768581 -0.000249693 0.000341399 25 16 0.001806742 0.003575604 -0.001910684 26 6 -0.004390178 -0.008384582 0.006160008 27 8 0.001673174 0.002088519 -0.002908764 28 7 0.002467246 0.003711405 0.000905167 29 1 -0.000331862 -0.001307650 -0.000537806 30 6 0.000304610 -0.001825726 -0.000477263 31 1 -0.000004155 0.000614062 -0.000125760 32 6 -0.000152852 0.000693164 0.000160710 33 1 -0.001166667 -0.000483742 0.000297842 34 1 0.000083902 -0.000188337 -0.000354615 35 16 0.001874396 0.001595854 0.002392882 36 6 -0.003293864 0.000631830 -0.002847738 37 8 0.001529439 0.000239476 0.001402365 38 7 0.000183062 0.001860423 0.000117681 39 1 0.000892603 0.000490401 0.001169584 40 6 0.000837337 -0.000091220 -0.002102322 41 1 -0.000397199 -0.000420963 -0.000167682 42 6 -0.001255795 -0.000733392 0.000585374 43 1 -0.000207803 0.001324067 -0.000178715 44 1 0.000340829 0.000340506 0.000042867 45 6 -0.000119557 0.000477099 -0.000306109 46 7 0.002502264 0.000512630 0.000488893 47 1 -0.000511514 -0.000020224 -0.000180918 48 6 -0.002611170 0.000209588 -0.000565485 49 1 -0.000846223 -0.000156389 0.000071366 50 7 0.001047997 -0.000531774 0.000603383 51 6 0.001796322 -0.000519335 0.000868453 52 1 -0.001540127 -0.000021706 -0.000852141 53 6 -0.003059128 0.001957795 -0.006922982 54 8 0.000401806 -0.001207110 0.001370955 55 26 -0.003764957 0.003262944 -0.004108584 56 6 -0.001859115 0.002315858 0.012515343 57 6 0.003832207 -0.013179987 0.003383234 58 6 0.003476838 -0.002534455 -0.012486824 59 6 -0.001783845 0.006813503 -0.002110423 60 7 0.004336161 -0.010070551 0.010043987 61 6 0.000505084 0.009470722 -0.009336730 62 6 0.000620208 -0.000027834 0.001785567 63 6 -0.000332850 0.002145720 0.000855311 64 6 0.001212831 0.007933344 -0.013757658 65 6 0.000106902 -0.000508648 -0.000493018 66 6 -0.001899441 -0.002130379 0.001581866 67 6 0.001463966 0.002819847 0.001497390 68 6 0.007094672 0.000019739 -0.020219614 69 8 -0.000322673 -0.001757554 0.006475341 70 8 0.003964903 -0.006370056 0.001295602 71 7 0.003981564 -0.006453503 -0.004711004 72 6 -0.004618063 0.010227320 0.003238667 73 6 0.001654082 -0.004851358 0.002019165 74 6 0.000563801 0.002033743 0.002738473 75 6 -0.004697416 0.013233964 0.004117561 76 6 -0.000587886 0.000347976 0.000142266 77 6 -0.002033435 -0.006259747 0.002867290 78 6 0.000468794 0.001969906 -0.000915902 79 7 -0.000118495 0.005130394 -0.006414411 80 6 -0.001286179 -0.000790984 0.012237140 81 6 0.001732589 -0.002372137 -0.007886716 82 6 0.001619655 -0.005524380 0.002571874 83 6 -0.001149273 -0.000433609 0.011225378 84 6 -0.000313302 -0.000551517 0.000623582 85 6 -0.002732922 -0.002999746 -0.004533467 86 6 0.000869023 0.000948951 0.001141214 87 7 -0.005721885 0.013101533 0.012948575 88 6 0.003915176 -0.005915600 -0.015341304 89 6 0.002259298 -0.002380247 0.000941936 90 6 0.001458895 0.002994422 -0.004845216 91 6 0.006254314 -0.015722800 -0.000233772 92 6 0.000123626 -0.000329644 -0.000533295 93 6 -0.009229372 0.000014223 -0.001344723 94 6 0.010820036 -0.007768872 -0.006813162 95 6 -0.010446688 0.012824378 0.016942820 96 8 0.003228344 -0.007729991 -0.003041411 97 8 0.008007535 -0.001790345 -0.006012877 98 1 -0.000038767 0.000684017 0.000590621 99 1 -0.000321635 0.000304516 0.000536592 100 1 -0.000057201 -0.000327651 0.000007361 101 1 0.000023864 0.000272744 -0.000483820 102 1 -0.000152952 0.000630772 -0.000291925 103 1 -0.000202595 0.000610877 0.000332585 104 1 0.000082757 -0.000289987 -0.000076032 105 1 0.000155892 -0.000343623 -0.000582677 106 1 0.000128942 0.000237041 -0.000549498 107 1 0.000086805 -0.000603666 0.000257453 108 1 0.000341447 0.000872589 0.000000216 109 1 -0.000529223 -0.000015614 -0.000014539 110 1 -0.000212519 -0.000198096 0.000900984 111 1 0.000031641 0.003149135 0.002798147 112 1 -0.000075895 -0.000070075 -0.000346896 113 1 0.000403016 -0.000204960 -0.000345276 114 1 -0.000428523 0.000261322 0.000521925 115 1 -0.000036362 -0.000372681 0.000193206 116 1 0.000512739 -0.000309484 0.000388958 117 1 -0.000472418 0.000453835 -0.000493539 118 1 0.000053700 -0.000509985 0.000656549 119 1 0.002706488 0.000036927 0.000195566 120 1 0.000425655 -0.000430624 -0.000852640 121 1 0.001295989 0.000288083 0.000890365 122 1 -0.000210627 0.000356228 -0.000671853 123 1 -0.000806151 -0.000246601 0.000784876 124 1 0.000018598 -0.000072496 0.000574915 125 1 -0.000486064 0.000554830 0.000027669 126 1 -0.000443359 0.000042756 -0.000191053 127 1 -0.000492886 -0.000642112 0.000372550 128 1 0.000386341 0.000384191 0.000126209 129 1 0.000713898 0.000282684 0.000238827 130 6 -0.003353442 0.002228469 -0.006780064 131 8 -0.002953605 0.000193089 0.005413283 132 6 -0.001834265 0.003403795 0.000359282 133 1 0.000038837 -0.000288240 0.000299619 134 1 -0.001750892 -0.001409660 0.001319834 135 1 -0.002586703 -0.003968903 -0.001830523 136 7 -0.003671415 -0.002659745 -0.000473056 137 1 0.002125501 0.000557678 -0.000051904 138 1 0.000437804 0.000524156 0.000118198 139 6 0.000745767 -0.004289003 0.001582674 140 8 0.000695435 0.002134538 -0.000902974 141 6 -0.000311018 0.001164687 -0.000492369 142 1 0.000058474 0.000039473 0.000047353 143 1 -0.000062171 0.000056887 -0.000231934 144 1 -0.000046026 -0.000125627 -0.000138403 145 7 0.009235277 0.003492631 0.000726377 146 1 -0.004666615 -0.001693993 -0.000435276 147 1 0.000081365 -0.000507317 0.000112832 148 6 -0.002328974 -0.004263460 -0.000008076 149 8 0.000804475 0.001343400 0.000738208 150 6 -0.000239638 0.000603395 -0.000376288 151 1 0.000334005 0.000059776 -0.000458594 152 1 -0.000207267 -0.000019955 -0.000032438 153 1 -0.000151609 -0.000087969 -0.000379421 154 7 0.004229657 0.000057155 0.003534801 155 1 -0.001102436 0.000389318 0.000178046 156 1 -0.001072820 0.000086642 -0.000216800 ------------------------------------------------------------------- Cartesian Forces: Max 0.020219614 RMS 0.003733603 Leave Link 716 at Tue Apr 1 11:56:06 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.072685170 RMS 0.008224111 Search for a local minimum. Step number 3 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82241D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -1.41D-03 DEPred=-1.07D-01 R= 1.32D-02 Trust test= 1.32D-02 RLast= 2.44D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00238 0.00239 0.00245 0.00253 0.00259 Eigenvalues --- 0.00268 0.00273 0.00311 0.00326 0.00329 Eigenvalues --- 0.00389 0.00436 0.00511 0.00534 0.00541 Eigenvalues --- 0.00691 0.00770 0.00771 0.00775 0.00783 Eigenvalues --- 0.00792 0.00795 0.00913 0.00937 0.00947 Eigenvalues --- 0.00950 0.00957 0.01063 0.01087 0.01097 Eigenvalues --- 0.01108 0.01123 0.01171 0.01195 0.01231 Eigenvalues --- 0.01244 0.01266 0.01323 0.01343 0.01353 Eigenvalues --- 0.01373 0.01413 0.01418 0.01431 0.01491 Eigenvalues --- 0.01527 0.01593 0.01607 0.01609 0.01640 Eigenvalues --- 0.01676 0.01714 0.01750 0.01762 0.01778 Eigenvalues --- 0.01823 0.01865 0.01892 0.01926 0.01942 Eigenvalues --- 0.01944 0.01947 0.01971 0.01982 0.02008 Eigenvalues --- 0.02023 0.02036 0.02056 0.02060 0.02063 Eigenvalues --- 0.02074 0.02096 0.02144 0.02159 0.02179 Eigenvalues --- 0.02204 0.02233 0.02289 0.02290 0.02309 Eigenvalues --- 0.02314 0.02368 0.02438 0.02454 0.02497 Eigenvalues --- 0.02891 0.03110 0.03220 0.03594 0.03644 Eigenvalues --- 0.03684 0.03843 0.03871 0.03876 0.03957 Eigenvalues --- 0.04099 0.04164 0.04242 0.04314 0.04370 Eigenvalues --- 0.04545 0.04569 0.04607 0.04712 0.04831 Eigenvalues --- 0.05005 0.05058 0.05093 0.05179 0.05205 Eigenvalues --- 0.05242 0.05273 0.05331 0.05376 0.05379 Eigenvalues --- 0.05457 0.05510 0.05532 0.05599 0.05646 Eigenvalues --- 0.05654 0.05714 0.05727 0.05891 0.06191 Eigenvalues --- 0.06260 0.06264 0.06403 0.06775 0.06867 Eigenvalues --- 0.06942 0.07034 0.07054 0.07092 0.07099 Eigenvalues --- 0.07111 0.07119 0.07199 0.07201 0.07204 Eigenvalues --- 0.07254 0.07336 0.07463 0.07466 0.07527 Eigenvalues --- 0.07562 0.07747 0.07835 0.08037 0.08535 Eigenvalues --- 0.09044 0.09102 0.09348 0.09455 0.09562 Eigenvalues --- 0.09748 0.09970 0.10116 0.10812 0.11083 Eigenvalues --- 0.11230 0.11686 0.11814 0.12196 0.12244 Eigenvalues --- 0.12635 0.12785 0.12838 0.12937 0.13145 Eigenvalues --- 0.13387 0.13513 0.14044 0.14446 0.14573 Eigenvalues --- 0.14754 0.15071 0.15341 0.15394 0.15818 Eigenvalues --- 0.15876 0.15964 0.15988 0.15991 0.15996 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16114 0.16270 Eigenvalues --- 0.16841 0.17145 0.17277 0.17622 0.17828 Eigenvalues --- 0.17971 0.18595 0.18722 0.18895 0.18964 Eigenvalues --- 0.19068 0.19393 0.19733 0.20138 0.20243 Eigenvalues --- 0.20425 0.20986 0.21190 0.21923 0.21979 Eigenvalues --- 0.21996 0.22073 0.22142 0.22233 0.22364 Eigenvalues --- 0.22379 0.22701 0.22832 0.22904 0.22995 Eigenvalues --- 0.23135 0.23570 0.23620 0.23659 0.23710 Eigenvalues --- 0.23747 0.23779 0.23795 0.23886 0.24122 Eigenvalues --- 0.24229 0.24386 0.24577 0.24799 0.24871 Eigenvalues --- 0.24892 0.24909 0.24932 0.24940 0.24942 Eigenvalues --- 0.24954 0.24957 0.24959 0.24964 0.24973 Eigenvalues --- 0.24981 0.24984 0.24985 0.24988 0.24992 Eigenvalues --- 0.24994 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26815 0.27455 Eigenvalues --- 0.27938 0.28015 0.28219 0.28281 0.28325 Eigenvalues --- 0.28430 0.28522 0.28668 0.28688 0.28724 Eigenvalues --- 0.28794 0.29561 0.30437 0.30600 0.30652 Eigenvalues --- 0.31534 0.31738 0.32331 0.32352 0.32429 Eigenvalues --- 0.32508 0.32557 0.32608 0.32838 0.32961 Eigenvalues --- 0.33036 0.33544 0.33815 0.33865 0.33887 Eigenvalues --- 0.33891 0.33910 0.33927 0.33935 0.33950 Eigenvalues --- 0.33958 0.33962 0.33966 0.33968 0.33993 Eigenvalues --- 0.34044 0.34121 0.34143 0.34166 0.34170 Eigenvalues --- 0.34177 0.34192 0.34211 0.34226 0.34241 Eigenvalues --- 0.34266 0.34267 0.34281 0.34290 0.34324 Eigenvalues --- 0.34327 0.34336 0.34348 0.34365 0.34372 Eigenvalues --- 0.34375 0.34404 0.34408 0.34411 0.34417 Eigenvalues --- 0.34423 0.34428 0.34431 0.34452 0.34456 Eigenvalues --- 0.34478 0.34519 0.34522 0.34548 0.34566 Eigenvalues --- 0.34609 0.34631 0.34650 0.34657 0.34668 Eigenvalues --- 0.34684 0.34696 0.34740 0.34906 0.35463 Eigenvalues --- 0.35581 0.35603 0.35659 0.35787 0.36141 Eigenvalues --- 0.36295 0.36687 0.36817 0.37384 0.37442 Eigenvalues --- 0.37456 0.37694 0.38343 0.38910 0.39627 Eigenvalues --- 0.40229 0.41635 0.41999 0.42105 0.42422 Eigenvalues --- 0.43200 0.43701 0.43998 0.44649 0.44779 Eigenvalues --- 0.45254 0.45328 0.45381 0.45500 0.45941 Eigenvalues --- 0.45997 0.46044 0.46080 0.46310 0.47611 Eigenvalues --- 0.47920 0.48509 0.48678 0.48777 0.49004 Eigenvalues --- 0.49094 0.49182 0.49318 0.50100 0.51201 Eigenvalues --- 0.51415 0.52084 0.52211 0.52386 0.53146 Eigenvalues --- 0.54012 0.54315 0.56376 0.58532 0.75559 Eigenvalues --- 0.81382 0.82863 0.84480 0.88048 0.89483 Eigenvalues --- 0.90624 0.91270 0.91524 0.92190 0.92958 Eigenvalues --- 1.55961 26.92346 RFO step: Lambda=-6.39287920D-02 EMin= 2.18998575D-03 Quartic linear search produced a step of -0.44851. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.114 Iteration 1 RMS(Cart)= 0.07797809 RMS(Int)= 0.00046316 Iteration 2 RMS(Cart)= 0.00229792 RMS(Int)= 0.00001294 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 ITry= 1 IFail=0 DXMaxC= 5.66D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95068 0.01113 -0.00443 0.00619 0.00176 1.95244 R2 2.75141 -0.00695 0.00005 -0.00077 -0.00072 2.75069 R3 2.60732 -0.00279 -0.00026 -0.00001 -0.00026 2.60706 R4 2.07297 0.00079 -0.00019 0.00030 0.00011 2.07308 R5 2.91623 0.01105 -0.00118 0.00202 0.00084 2.91707 R6 2.91358 -0.00133 0.00075 -0.00099 -0.00024 2.91334 R7 2.07403 -0.00104 -0.00028 0.00021 -0.00007 2.07396 R8 2.06539 0.00143 -0.00046 0.00068 0.00021 2.06560 R9 2.88251 0.01530 0.00197 -0.00016 0.00181 2.88432 R10 2.06208 -0.00129 0.00018 -0.00033 -0.00016 2.06192 R11 2.06741 -0.00048 0.00018 -0.00025 -0.00007 2.06734 R12 3.48141 -0.00776 0.00157 -0.00199 -0.00043 3.48098 R13 3.44909 -0.00051 0.00001 -0.00009 -0.00008 3.44901 R14 4.62337 0.02069 0.00351 0.00321 0.00673 4.63010 R15 2.06644 0.00027 -0.00010 0.00014 0.00004 2.06649 R16 2.06263 0.00044 -0.00020 0.00027 0.00007 2.06270 R17 2.06741 0.00022 -0.00018 0.00023 0.00005 2.06746 R18 2.32549 0.00173 -0.00093 0.00123 0.00029 2.32578 R19 2.56071 0.00191 -0.00148 0.00189 0.00041 2.56112 R20 1.91722 0.00021 -0.00019 0.00024 0.00005 1.91727 R21 2.75580 0.00151 -0.00169 0.00207 0.00037 2.75617 R22 2.60256 -0.00128 0.00135 -0.00168 -0.00033 2.60223 R23 2.06662 0.00006 0.00037 -0.00041 -0.00004 2.06658 R24 2.91377 -0.00001 -0.00078 0.00084 0.00006 2.91383 R25 2.91040 0.00432 -0.00018 0.00076 0.00058 2.91098 R26 2.07103 0.00020 -0.00034 0.00040 0.00006 2.07109 R27 2.06685 0.00016 -0.00022 0.00026 0.00004 2.06690 R28 3.46036 0.00377 0.00021 0.00035 0.00056 3.46092 R29 3.55393 -0.00155 -0.00440 0.00426 -0.00014 3.55379 R30 2.33311 -0.00380 0.00213 -0.00279 -0.00066 2.33244 R31 2.54382 0.00456 -0.00216 0.00289 0.00073 2.54455 R32 1.91525 0.00031 -0.00053 0.00064 0.00011 1.91536 R33 2.75217 0.00003 -0.00024 0.00027 0.00003 2.75220 R34 2.59301 -0.00287 0.00200 -0.00257 -0.00057 2.59244 R35 2.07127 0.00010 -0.00017 0.00020 0.00003 2.07130 R36 2.90532 0.00029 -0.00033 0.00043 0.00010 2.90543 R37 2.91529 -0.00205 -0.00002 -0.00021 -0.00023 2.91506 R38 2.06660 0.00008 -0.00020 0.00023 0.00003 2.06663 R39 2.06672 -0.00008 0.00015 -0.00018 -0.00003 2.06669 R40 3.48047 -0.00190 0.00078 -0.00106 -0.00028 3.48020 R41 3.54540 0.00203 -0.00301 0.00349 0.00047 3.54587 R42 2.32921 0.00192 -0.00136 0.00176 0.00040 2.32961 R43 2.57013 -0.00041 0.00089 -0.00109 -0.00021 2.56993 R44 1.93206 -0.00109 -0.00022 0.00016 -0.00006 1.93200 R45 2.75631 -0.00006 0.00039 -0.00043 -0.00003 2.75628 R46 2.06634 -0.00001 0.00004 -0.00004 -0.00001 2.06634 R47 2.91342 -0.00192 -0.00046 0.00021 -0.00025 2.91316 R48 2.92224 0.00088 0.00023 -0.00013 0.00010 2.92233 R49 2.06177 0.00107 -0.00002 0.00014 0.00012 2.06189 R50 2.07561 0.00017 -0.00055 0.00063 0.00008 2.07569 R51 2.82877 0.00160 0.00003 0.00013 0.00015 2.82892 R52 2.62243 0.00281 -0.00111 0.00157 0.00046 2.62289 R53 2.59528 -0.00306 -0.00051 0.00020 -0.00031 2.59497 R54 1.90762 -0.00050 0.00060 -0.00074 -0.00014 1.90748 R55 2.56854 0.00542 -0.00173 0.00258 0.00084 2.56939 R56 2.03957 0.00021 -0.00043 0.00050 0.00008 2.03964 R57 2.49717 -0.00197 0.00156 -0.00195 -0.00039 2.49678 R58 2.60644 -0.00139 0.00187 -0.00240 -0.00054 2.60591 R59 3.85077 -0.00029 0.00152 -0.00158 -0.00006 3.85072 R60 2.03674 0.00110 -0.00024 0.00038 0.00015 2.03689 R61 2.33203 -0.00178 -0.00017 0.00012 -0.00005 2.33199 R62 2.56302 0.00407 -0.00130 0.00183 0.00054 2.56356 R63 3.79438 0.01071 -0.00318 0.00486 0.00170 3.79608 R64 3.87219 -0.00321 -0.00315 0.00189 -0.00125 3.87094 R65 3.84472 0.00083 -0.00278 0.00301 0.00023 3.84495 R66 3.78316 0.00146 -0.00452 0.00539 0.00088 3.78404 R67 2.61135 0.01294 -0.00753 0.00958 0.00205 2.61339 R68 2.66825 -0.00061 0.00646 -0.00793 -0.00147 2.66677 R69 2.06081 0.00063 -0.00111 0.00131 0.00020 2.06101 R70 2.64867 -0.00731 0.00891 -0.01079 -0.00189 2.64677 R71 2.61908 0.00718 -0.00653 0.00835 0.00181 2.62089 R72 2.05014 0.00005 -0.00038 0.00043 0.00005 2.05019 R73 2.65692 -0.00913 0.00771 -0.00973 -0.00202 2.65490 R74 2.61654 0.00253 -0.00709 0.00849 0.00140 2.61794 R75 2.04932 0.00065 -0.00103 0.00123 0.00019 2.04951 R76 2.65861 -0.00374 0.00368 -0.00474 -0.00106 2.65755 R77 2.60646 0.00623 -0.00464 0.00585 0.00121 2.60766 R78 2.04952 0.00054 -0.00097 0.00114 0.00018 2.04969 R79 2.62646 -0.00224 0.00467 -0.00559 -0.00091 2.62555 R80 2.56508 0.00974 -0.00597 0.00764 0.00167 2.56675 R81 2.77321 0.01282 -0.00168 0.00258 0.00090 2.77411 R82 2.58011 0.00013 0.00065 -0.00056 0.00008 2.58019 R83 2.83507 0.00724 -0.00008 0.00097 0.00089 2.83596 R84 2.75957 -0.00145 0.00297 -0.00325 -0.00029 2.75928 R85 2.83063 0.00031 -0.00008 0.00012 0.00004 2.83067 R86 2.07029 -0.00023 0.00007 -0.00010 -0.00003 2.07026 R87 2.07745 0.00076 -0.00122 0.00145 0.00023 2.07768 R88 2.06226 -0.00016 -0.00016 0.00015 -0.00000 2.06226 R89 2.93462 -0.01189 -0.00079 -0.00044 -0.00123 2.93340 R90 2.06686 0.00029 -0.00072 0.00083 0.00011 2.06697 R91 2.07187 0.00035 -0.00028 0.00036 0.00007 2.07194 R92 2.91808 0.00277 -0.00928 0.01000 0.00072 2.91880 R93 2.07518 0.00056 -0.00054 0.00068 0.00014 2.07532 R94 2.06705 -0.00114 0.00074 -0.00093 -0.00019 2.06686 R95 2.37331 -0.00583 -0.00115 0.00111 -0.00005 2.37326 R96 2.40940 -0.00478 -0.00521 0.00614 0.00093 2.41033 R97 2.60342 -0.00364 0.00236 -0.00297 -0.00060 2.60282 R98 2.56711 0.00095 -0.00677 0.00797 0.00120 2.56832 R99 2.74809 0.00009 0.00468 -0.00518 -0.00050 2.74759 R100 2.60019 0.00317 -0.00339 0.00426 0.00086 2.60106 R101 2.83689 0.00098 -0.00130 0.00156 0.00025 2.83714 R102 2.76676 -0.01216 0.00353 -0.00533 -0.00180 2.76496 R103 2.84231 -0.00873 0.00137 -0.00256 -0.00118 2.84113 R104 2.07119 0.00022 -0.00036 0.00043 0.00007 2.07126 R105 2.07690 0.00036 -0.00059 0.00070 0.00011 2.07700 R106 2.06505 0.00047 -0.00084 0.00099 0.00015 2.06520 R107 2.90607 0.00011 0.00041 -0.00043 -0.00002 2.90605 R108 2.06455 0.00007 0.00002 -0.00001 0.00001 2.06455 R109 2.06657 0.00003 -0.00020 0.00023 0.00003 2.06660 R110 2.06907 -0.00011 0.00019 -0.00023 -0.00003 2.06904 R111 2.07199 0.00070 -0.00119 0.00140 0.00021 2.07220 R112 2.60886 -0.00555 0.00112 -0.00173 -0.00061 2.60825 R113 2.56129 0.00514 -0.00411 0.00518 0.00106 2.56236 R114 2.75421 -0.00741 0.00659 -0.00821 -0.00162 2.75259 R115 2.59531 0.00250 -0.00498 0.00602 0.00104 2.59635 R116 2.83719 0.00104 -0.00176 0.00207 0.00031 2.83750 R117 2.76960 -0.00197 0.00606 -0.00700 -0.00094 2.76865 R118 2.84064 -0.00214 0.00184 -0.00226 -0.00042 2.84022 R119 2.07533 0.00038 -0.00036 0.00044 0.00008 2.07542 R120 2.07655 0.00035 -0.00063 0.00074 0.00011 2.07666 R121 2.06314 0.00061 -0.00091 0.00108 0.00017 2.06331 R122 2.90487 -0.00024 0.00041 -0.00047 -0.00007 2.90480 R123 2.06356 -0.00015 0.00014 -0.00017 -0.00003 2.06352 R124 2.06631 0.00016 -0.00028 0.00033 0.00005 2.06636 R125 2.06942 -0.00004 0.00015 -0.00018 -0.00002 2.06940 R126 2.07164 0.00062 -0.00110 0.00130 0.00020 2.07184 R127 2.64001 -0.01212 0.01131 -0.01394 -0.00262 2.63739 R128 2.54908 0.01528 -0.01001 0.01286 0.00285 2.55193 R129 2.74058 0.00200 -0.00275 0.00331 0.00056 2.74115 R130 2.58410 -0.00010 -0.00015 0.00004 -0.00011 2.58399 R131 2.83313 0.00067 -0.00041 0.00054 0.00012 2.83326 R132 2.79032 -0.00117 0.00331 -0.00393 -0.00062 2.78969 R133 2.82473 0.00340 -0.00647 0.00758 0.00110 2.82584 R134 2.07633 0.00072 -0.00110 0.00130 0.00021 2.07653 R135 2.07578 0.00047 -0.00077 0.00091 0.00014 2.07592 R136 2.06721 0.00027 -0.00063 0.00074 0.00010 2.06731 R137 2.94653 -0.00843 0.00055 -0.00173 -0.00118 2.94535 R138 2.06902 0.00087 -0.00052 0.00068 0.00016 2.06918 R139 2.07191 0.00107 -0.00181 0.00213 0.00033 2.07224 R140 3.02167 -0.00595 0.00088 -0.00182 -0.00094 3.02073 R141 2.06497 0.00089 -0.00085 0.00105 0.00020 2.06517 R142 2.07361 -0.00063 0.00069 -0.00084 -0.00015 2.07346 R143 2.36403 0.00386 -0.00400 0.00508 0.00108 2.36511 R144 2.36929 0.00974 -0.00537 0.00705 0.00168 2.37097 R145 2.32332 0.00537 -0.00052 0.00089 0.00036 2.32368 R146 2.87110 -0.00056 -0.00004 -0.00002 -0.00006 2.87104 R147 2.07617 0.00022 -0.00105 0.00120 0.00014 2.07632 R148 2.06624 -0.00159 0.00011 -0.00022 -0.00011 2.06613 R149 2.06878 -0.00291 -0.00152 0.00138 -0.00013 2.06865 R150 1.90882 0.00069 -0.00046 0.00059 0.00013 1.90896 R151 1.90671 -0.00047 0.00031 -0.00040 -0.00009 1.90662 R152 2.31572 -0.00120 0.00012 -0.00020 -0.00008 2.31564 R153 2.87007 0.00143 -0.00106 0.00134 0.00028 2.87035 R154 2.06809 0.00008 -0.00019 0.00022 0.00003 2.06812 R155 2.06761 0.00020 -0.00020 0.00024 0.00005 2.06766 R156 2.06899 0.00002 -0.00007 0.00008 0.00001 2.06900 R157 1.93343 -0.00365 0.00074 -0.00118 -0.00044 1.93299 R158 1.90753 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0.00801 D390 3.13970 0.00234 -0.00153 0.00284 0.00132 3.14102 D391 -3.10555 -0.00092 -0.00107 -0.00085 -0.00192 -3.10747 D392 0.02637 -0.00008 -0.00204 0.00120 -0.00083 0.02554 D393 -0.00548 0.00515 0.00418 -0.00231 0.00188 -0.00361 D394 3.13561 -0.00557 0.00138 -0.00449 -0.00310 3.13252 D395 3.10734 0.00765 0.00467 -0.00060 0.00407 3.11141 D396 -0.03475 -0.00307 0.00187 -0.00278 -0.00091 -0.03566 D397 3.12428 0.00419 0.00061 0.00279 0.00342 3.12770 D398 -0.01002 0.00058 0.00034 0.00086 0.00120 -0.00882 D399 -0.00761 0.00332 0.00159 0.00072 0.00232 -0.00528 D400 3.14129 -0.00030 0.00131 -0.00121 0.00010 3.14139 D401 -0.01283 -0.00496 -0.00041 -0.00229 -0.00270 -0.01554 D402 -3.12826 -0.01033 0.00078 -0.00565 -0.00488 -3.13314 D403 3.12111 -0.00117 -0.00013 -0.00025 -0.00038 3.12073 D404 0.00568 -0.00654 0.00107 -0.00362 -0.00255 0.00313 D405 -0.97116 0.00230 0.00005 0.00131 0.00136 -0.96980 D406 1.12742 0.00220 0.00011 0.00123 0.00134 1.12876 D407 -3.06882 0.00213 0.00030 0.00106 0.00136 -3.06747 D408 2.17933 -0.00213 -0.00026 -0.00109 -0.00135 2.17799 D409 -2.00527 -0.00222 -0.00019 -0.00117 -0.00137 -2.00664 D410 0.08167 -0.00229 -0.00001 -0.00134 -0.00135 0.08031 D411 -3.11132 -0.00543 -0.00353 0.00099 -0.00254 -3.11386 D412 0.03075 0.00508 -0.00079 0.00312 0.00234 0.03309 D413 0.00612 -0.00073 -0.00438 0.00380 -0.00058 0.00554 D414 -3.13499 0.00977 -0.00164 0.00593 0.00430 -3.13069 D415 1.82949 0.00627 -0.00176 0.00428 0.00255 1.83203 D416 -2.37516 0.00671 -0.00347 0.00545 0.00198 -2.37317 D417 -0.30233 0.00101 0.00119 0.00005 0.00120 -0.30113 D418 -1.28165 0.00018 -0.00061 0.00063 0.00005 -1.28160 D419 0.79689 0.00062 -0.00232 0.00180 -0.00051 0.79638 D420 2.86972 -0.00508 0.00234 -0.00361 -0.00129 2.86843 D421 2.26100 0.00157 -0.00618 0.00484 -0.00130 2.25970 D422 -1.86447 -0.00126 -0.00373 0.00190 -0.00181 -1.86628 D423 0.21568 -0.00093 0.00101 -0.00170 -0.00070 0.21498 D424 0.14420 0.00063 -0.00309 0.00239 -0.00070 0.14350 D425 2.30192 -0.00220 -0.00064 -0.00055 -0.00120 2.30072 D426 -1.90112 -0.00187 0.00410 -0.00415 -0.00010 -1.90121 D427 -1.88927 0.00462 -0.00688 0.00659 -0.00027 -1.88955 D428 0.26844 0.00179 -0.00443 0.00364 -0.00078 0.26767 D429 2.34859 0.00212 0.00031 0.00005 0.00033 2.34892 D430 2.62234 -0.00125 -0.00264 0.00126 -0.00134 2.62100 D431 -0.55694 -0.00019 -0.00548 0.00347 -0.00197 -0.55891 D432 0.44086 0.00107 -0.00233 0.00137 -0.00096 0.43990 D433 -2.73843 0.00213 -0.00517 0.00358 -0.00159 -2.74001 D434 -1.54718 -0.00210 -0.00066 -0.00096 -0.00166 -1.54884 D435 1.55672 -0.00104 -0.00350 0.00125 -0.00228 1.55443 D436 -1.75933 0.00310 -0.00040 0.00203 0.00163 -1.75770 D437 0.33038 0.00122 -0.00051 0.00149 0.00098 0.33136 D438 2.47648 0.00420 0.00120 0.00106 0.00226 2.47874 D439 1.32156 -0.00245 0.00036 -0.00119 -0.00084 1.32072 D440 -2.87191 -0.00433 0.00024 -0.00173 -0.00149 -2.87340 D441 -0.72581 -0.00135 0.00195 -0.00216 -0.00021 -0.72602 D442 -2.15957 0.00012 -0.00045 0.00033 -0.00011 -2.15968 D443 -0.03657 0.00020 -0.00053 0.00043 -0.00011 -0.03667 D444 2.08823 0.00006 -0.00019 0.00011 -0.00008 2.08815 D445 0.96043 -0.00018 0.00043 -0.00033 0.00010 0.96053 D446 3.08344 -0.00011 0.00035 -0.00024 0.00010 3.08354 D447 -1.07495 -0.00024 0.00069 -0.00056 0.00013 -1.07482 D448 -0.78877 -0.00028 0.00025 -0.00026 -0.00001 -0.78878 D449 1.30801 -0.00013 0.00046 -0.00037 0.00008 1.30809 D450 -2.91035 0.00018 0.00005 0.00005 0.00010 -2.91025 D451 2.35734 -0.00035 -0.00011 -0.00010 -0.00021 2.35713 D452 -1.82907 -0.00020 0.00009 -0.00021 -0.00012 -1.82919 D453 0.23576 0.00011 -0.00032 0.00022 -0.00010 0.23566 Item Value Threshold Converged? Maximum Force 0.072685 0.002500 NO RMS Force 0.008224 0.001667 NO Maximum Displacement 0.566132 0.010000 NO RMS Displacement 0.079658 0.006667 NO Predicted change in Energy=-1.188477D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 11:56:07 2025, MaxMem= 4026531840 cpu: 11.2 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.637777 -1.599604 2.287609 2 1 0 16.254045 -1.993878 1.558063 3 6 0 15.145813 -0.245015 2.083061 4 1 0 15.296859 0.301710 3.022077 5 6 0 15.883422 0.457916 0.923463 6 1 0 16.075404 -0.268728 0.123701 7 1 0 15.225519 1.230366 0.516915 8 6 0 17.246932 1.038073 1.289380 9 1 0 17.897822 0.238702 1.647002 10 1 0 17.716696 1.487326 0.409435 11 16 0 17.271110 2.287863 2.642383 12 6 0 16.103680 3.538442 2.006545 13 1 0 15.097637 3.110694 1.979474 14 1 0 16.125791 4.375617 2.706611 15 1 0 16.401867 3.888435 1.013803 16 6 0 13.627309 -0.147654 1.835234 17 8 0 13.071910 0.942000 1.697633 18 7 0 20.963887 10.708740 0.175830 19 1 0 20.859511 10.756717 -0.832220 20 6 0 21.009446 9.363243 0.736895 21 1 0 20.051914 9.114896 1.203148 22 6 0 21.344836 8.341286 -0.367945 23 1 0 22.296322 8.609867 -0.840913 24 1 0 21.463612 7.348068 0.074447 25 16 0 20.129937 8.243149 -1.734899 26 6 0 22.050800 9.214977 1.862288 27 8 0 21.831990 8.425058 2.785102 28 7 0 21.493468 9.454826 6.059932 29 1 0 20.505118 9.541492 5.852654 30 6 0 21.886775 8.377156 6.957176 31 1 0 22.120747 8.768122 7.954075 32 6 0 20.779135 7.314471 7.044895 33 1 0 20.644398 6.840989 6.068345 34 1 0 21.086947 6.550327 7.764200 35 16 0 19.163796 8.042059 7.547821 36 6 0 23.184896 7.687403 6.489534 37 8 0 24.048453 7.343742 7.299411 38 7 0 23.263522 7.428604 5.156756 39 1 0 22.611014 7.874757 4.508357 40 6 0 24.517186 6.945508 4.589009 41 1 0 24.963650 6.282951 5.335560 42 6 0 24.305655 6.201938 3.255281 43 1 0 23.986471 6.928509 2.506466 44 1 0 25.283361 5.829680 2.920586 45 6 0 23.307502 5.087062 3.297175 46 7 0 23.613081 3.781648 3.656321 47 1 0 24.521911 3.432389 3.922631 48 6 0 22.479357 3.036313 3.567872 49 1 0 22.433890 1.977942 3.774614 50 7 0 21.464445 3.788040 3.179889 51 6 0 21.964841 5.061793 3.010305 52 1 0 21.339375 5.886571 2.709731 53 6 0 25.421394 8.186794 4.407163 54 8 0 25.461434 8.839252 3.360484 55 26 0 19.557096 3.137537 2.878006 56 6 0 20.282264 -0.106915 3.673968 57 6 0 20.416942 2.533327 -0.368178 58 6 0 18.576283 6.318529 2.013477 59 6 0 18.905341 3.822894 6.148896 60 7 0 20.227396 1.541602 1.858706 61 6 0 20.393746 0.249830 2.342483 62 6 0 20.745175 -0.665008 1.249511 63 6 0 20.870707 0.108518 0.131407 64 6 0 20.521651 1.467746 0.534754 65 6 0 21.211549 -0.301322 -1.268466 66 6 0 20.782904 -2.161550 1.354973 67 6 0 19.357313 -2.774971 1.386554 68 6 0 18.519232 -2.477363 0.123731 69 8 0 19.126785 -2.448314 -0.975024 70 8 0 17.263143 -2.307466 0.266042 71 7 0 19.478238 4.221895 1.141932 72 6 0 19.910351 3.795017 -0.094253 73 6 0 19.729920 4.841812 -1.087062 74 6 0 19.170721 5.911140 -0.424969 75 6 0 19.039621 5.497023 0.972218 76 6 0 20.088951 4.698683 -2.537808 77 6 0 18.732734 7.240528 -0.973867 78 6 0 17.642131 7.133702 -2.052776 79 7 0 18.847167 4.753422 3.890313 80 6 0 18.520552 5.983660 3.356592 81 6 0 18.137537 6.911595 4.412028 82 6 0 18.238247 6.214194 5.591505 83 6 0 18.684976 4.866015 5.231802 84 6 0 17.782179 8.350097 4.169027 85 6 0 17.998621 6.676547 7.001382 86 6 0 16.566912 7.163971 7.276106 87 7 0 19.625167 2.076719 4.574989 88 6 0 19.318664 2.539437 5.855526 89 6 0 19.485651 1.476665 6.828528 90 6 0 19.887069 0.364567 6.141612 91 6 0 19.938948 0.771688 4.723567 92 6 0 19.242786 1.622176 8.300849 93 6 0 20.195752 -1.013361 6.633707 94 6 0 19.074796 -2.044168 6.301798 95 6 0 19.647675 -3.362404 5.602317 96 8 0 18.972583 -4.386988 5.849079 97 8 0 20.655974 -3.201795 4.873128 98 1 0 19.832715 2.440694 8.736156 99 1 0 18.186305 1.831129 8.517531 100 1 0 19.508600 0.704114 8.833095 101 1 0 18.580215 8.867782 3.620098 102 1 0 16.864490 8.445765 3.572100 103 1 0 17.630671 8.890842 5.105399 104 1 0 21.037845 4.164208 -2.661453 105 1 0 19.327272 4.127629 -3.087143 106 1 0 20.195632 5.673093 -3.021002 107 1 0 20.322056 -0.299858 -1.907992 108 1 0 21.965481 0.365511 -1.710885 109 1 0 21.593315 -1.323410 -1.291498 110 1 0 18.501829 -2.323369 7.189525 111 1 0 18.356036 -1.635966 5.580227 112 1 0 16.301836 8.026254 6.658145 113 1 0 15.862342 6.356009 7.052542 114 1 0 16.446741 7.445100 8.328982 115 1 0 17.989131 6.574058 -2.925898 116 1 0 16.775414 6.609364 -1.637260 117 1 0 17.318864 8.127336 -2.385400 118 1 0 19.458362 -3.864253 1.483096 119 1 0 18.824516 -2.435229 2.279280 120 1 0 21.111271 -1.388201 6.164389 121 1 0 20.357029 -0.986966 7.718044 122 1 0 21.312122 -2.579220 0.493655 123 1 0 21.308938 -2.477637 2.263557 124 1 0 18.702539 4.028337 7.194425 125 1 0 18.267050 7.325552 1.755517 126 1 0 20.706322 2.323325 -1.392483 127 1 0 20.473499 -1.145536 3.946357 128 1 0 18.195494 5.848527 7.685504 129 1 0 18.331910 7.854817 -0.164189 130 6 0 15.790205 -2.096566 3.565532 131 8 0 15.433270 -1.476643 4.565683 132 6 0 16.354858 -3.505684 3.627048 133 1 0 15.523498 -4.203119 3.799245 134 1 0 16.858458 -3.788196 2.698617 135 1 0 17.045131 -3.610815 4.470136 136 7 0 12.971541 -1.332255 1.776156 137 1 0 13.480633 -2.190044 1.935777 138 1 0 11.966833 -1.337588 1.684012 139 6 0 20.403775 11.727383 0.913996 140 8 0 20.141023 11.597343 2.103791 141 6 0 20.160149 13.027821 0.167913 142 1 0 20.674762 13.838494 0.692985 143 1 0 20.498674 13.005318 -0.872316 144 1 0 19.089202 13.254260 0.191020 145 7 0 23.204812 9.891843 1.709933 146 1 0 24.004128 9.695437 2.317249 147 1 0 23.302801 10.556293 0.956448 148 6 0 22.317254 10.532942 5.857355 149 8 0 23.486267 10.529880 6.235972 150 6 0 21.677847 11.711291 5.145614 151 1 0 21.088156 11.405193 4.275631 152 1 0 21.010464 12.242810 5.836202 153 1 0 22.466861 12.397448 4.831738 154 7 0 26.128384 8.514333 5.517649 155 1 0 25.800043 8.130128 6.401729 156 1 0 26.496354 9.458083 5.544633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335268 0.0153353 0.0138651 Leave Link 202 at Tue Apr 1 11:56:07 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18878.5172848449 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 11:56:07 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75788 LenP2D= 220735. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.38D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1338 1312 1324 1326 1338 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 11:56:10 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 11:56:10 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.016120 -0.049277 0.006860 Rot= 1.000000 0.000533 0.000039 -0.000547 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99074876365 Leave Link 401 at Tue Apr 1 11:56:21 2025, MaxMem= 4026531840 cpu: 189.7 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.84804022774 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.84804022774 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.824 Goal= None Shift= 0.000 GapD= 0.824 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.74D-04 MaxDP=1.51D-02 OVMax= 1.94D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-04 CP: 1.00D+00 E= -5072.86681414315 Delta-E= -0.018773915410 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.86681414315 IErMin= 2 ErrMin= 8.94D-04 ErrMax= 8.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-04 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.94D-03 Coeff-Com: 0.423D-01 0.958D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.419D-01 0.958D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.86D-05 MaxDP=8.55D-03 DE=-1.88D-02 OVMax= 1.42D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.86D-05 CP: 1.00D+00 9.98D-01 E= -5072.86530630578 Delta-E= 0.001507837369 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.86681414315 IErMin= 2 ErrMin= 8.94D-04 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 8.23D-04 IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 Coeff-Com: -0.373D-01 0.676D+00 0.361D+00 Coeff-En: 0.000D+00 0.717D+00 0.283D+00 Coeff: -0.690D-02 0.710D+00 0.297D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=4.81D-03 DE= 1.51D-03 OVMax= 9.43D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 1.04D+00 4.73D-01 E= -5072.86755025753 Delta-E= -0.002243951752 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.86755025753 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-05 BMatP= 8.23D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.228D-01 0.323D+00 0.118D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.227D-01 0.323D+00 0.118D+00 0.582D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=8.83D-04 DE=-2.24D-03 OVMax= 3.90D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.25D-06 CP: 1.00D+00 1.05D+00 4.19D-01 5.86D-01 E= -5072.86757777152 Delta-E= -0.000027513990 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.86757777152 IErMin= 5 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 5.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.116D-01 0.146D+00 0.383D-01 0.440D+00 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.329D+00 0.671D+00 Coeff: -0.116D-01 0.146D+00 0.383D-01 0.439D+00 0.388D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=6.07D-04 DE=-2.75D-05 OVMax= 3.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 1.05D+00 4.05D-01 7.66D-01 4.29D-01 E= -5072.86760017122 Delta-E= -0.000022399701 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.86760017122 IErMin= 6 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.415D-01 0.349D-02 0.214D+00 0.313D+00 0.432D+00 Coeff: -0.391D-02 0.415D-01 0.349D-02 0.214D+00 0.313D+00 0.432D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=4.93D-04 DE=-2.24D-05 OVMax= 8.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.05D+00 4.14D-01 7.64D-01 5.71D-01 CP: 6.83D-01 E= -5072.86760381639 Delta-E= -0.000003645171 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.86760381639 IErMin= 7 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 4.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.967D-02-0.411D-02 0.111D+00 0.208D+00 0.387D+00 Coeff-Com: 0.290D+00 Coeff: -0.134D-02 0.967D-02-0.411D-02 0.111D+00 0.208D+00 0.387D+00 Coeff: 0.290D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=3.84D-04 DE=-3.65D-06 OVMax= 5.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.62D-07 CP: 1.00D+00 1.05D+00 4.16D-01 7.65D-01 6.19D-01 CP: 7.25D-01 6.29D-01 E= -5072.86760529121 Delta-E= -0.000001474818 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.86760529121 IErMin= 8 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.844D-02-0.558D-02 0.161D-01 0.666D-01 0.189D+00 Coeff-Com: 0.275D+00 0.467D+00 Coeff: 0.350D-03-0.844D-02-0.558D-02 0.161D-01 0.666D-01 0.189D+00 Coeff: 0.275D+00 0.467D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=2.41D-04 DE=-1.47D-06 OVMax= 4.58D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.26D-07 CP: 1.00D+00 1.05D+00 4.16D-01 7.81D-01 6.19D-01 CP: 8.28D-01 8.56D-01 9.15D-01 E= -5072.86760590969 Delta-E= -0.000000618478 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.86760590969 IErMin= 9 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-03-0.838D-02-0.237D-02-0.231D-01-0.209D-01 0.239D-02 Coeff-Com: 0.839D-01 0.303D+00 0.665D+00 Coeff: 0.612D-03-0.838D-02-0.237D-02-0.231D-01-0.209D-01 0.239D-02 Coeff: 0.839D-01 0.303D+00 0.665D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=2.54D-04 DE=-6.18D-07 OVMax= 4.68D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.05D+00 4.16D-01 7.87D-01 6.45D-01 CP: 8.94D-01 1.04D+00 1.28D+00 1.22D+00 E= -5072.86760622460 Delta-E= -0.000000314907 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.86760622460 IErMin=10 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.111D-02 0.141D-02-0.240D-01-0.494D-01-0.100D+00 Coeff-Com: -0.905D-01-0.522D-01 0.445D+00 0.871D+00 Coeff: 0.234D-03-0.111D-02 0.141D-02-0.240D-01-0.494D-01-0.100D+00 Coeff: -0.905D-01-0.522D-01 0.445D+00 0.871D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=3.01D-04 DE=-3.15D-07 OVMax= 5.75D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.05D+00 4.16D-01 7.94D-01 6.67D-01 CP: 9.79D-01 1.26D+00 1.67D+00 1.88D+00 1.16D+00 E= -5072.86760645218 Delta-E= -0.000000227577 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.86760645218 IErMin=11 ErrMin= 3.28D-06 ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.372D-02 0.266D-02-0.941D-02-0.336D-01-0.931D-01 Coeff-Com: -0.127D+00-0.215D+00 0.485D-01 0.773D+00 0.650D+00 Coeff: -0.122D-03 0.372D-02 0.266D-02-0.941D-02-0.336D-01-0.931D-01 Coeff: -0.127D+00-0.215D+00 0.485D-01 0.773D+00 0.650D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=2.36D-04 DE=-2.28D-07 OVMax= 4.48D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.05D+00 4.17D-01 8.00D-01 6.83D-01 CP: 1.04D+00 1.43D+00 1.98D+00 2.31D+00 1.82D+00 CP: 6.53D-01 E= -5072.86760654721 Delta-E= -0.000000095039 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.86760654721 IErMin=12 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.336D-02 0.176D-02-0.736D-03-0.127D-01-0.461D-01 Coeff-Com: -0.729D-01-0.159D+00-0.865D-01 0.360D+00 0.523D+00 0.489D+00 Coeff: -0.165D-03 0.336D-02 0.176D-02-0.736D-03-0.127D-01-0.461D-01 Coeff: -0.729D-01-0.159D+00-0.865D-01 0.360D+00 0.523D+00 0.489D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=8.65D-05 DE=-9.50D-08 OVMax= 1.65D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 1.05D+00 4.17D-01 8.02D-01 6.89D-01 CP: 1.06D+00 1.49D+00 2.09D+00 2.52D+00 1.91D+00 CP: 1.03D+00 5.51D-01 E= -5072.86760656532 Delta-E= -0.000000018103 Rises=F Damp=F DIIS: error= 9.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.86760656532 IErMin=13 ErrMin= 9.92D-07 ErrMax= 9.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 8.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-04 0.143D-02 0.536D-03 0.219D-02 0.346D-03-0.761D-02 Coeff-Com: -0.165D-01-0.581D-01-0.797D-01 0.411D-01 0.210D+00 0.375D+00 Coeff-Com: 0.531D+00 Coeff: -0.874D-04 0.143D-02 0.536D-03 0.219D-02 0.346D-03-0.761D-02 Coeff: -0.165D-01-0.581D-01-0.797D-01 0.411D-01 0.210D+00 0.375D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=3.23D-05 DE=-1.81D-08 OVMax= 6.20D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.05D+00 4.17D-01 8.02D-01 6.91D-01 CP: 1.07D+00 1.51D+00 2.13D+00 2.59D+00 2.01D+00 CP: 1.02D+00 7.61D-01 6.89D-01 E= -5072.86760656802 Delta-E= -0.000000002707 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.86760656802 IErMin=14 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.243D-03 0.891D-05 0.125D-02 0.212D-02 0.310D-02 Coeff-Com: 0.301D-02-0.609D-02-0.293D-01-0.363D-01 0.308D-01 0.125D+00 Coeff-Com: 0.294D+00 0.613D+00 Coeff: -0.226D-04 0.243D-03 0.891D-05 0.125D-02 0.212D-02 0.310D-02 Coeff: 0.301D-02-0.609D-02-0.293D-01-0.363D-01 0.308D-01 0.125D+00 Coeff: 0.294D+00 0.613D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=7.33D-06 DE=-2.71D-09 OVMax= 1.40D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.05D+00 4.17D-01 8.03D-01 6.91D-01 CP: 1.07D+00 1.52D+00 2.14D+00 2.60D+00 2.03D+00 CP: 1.06D+00 7.80D-01 7.94D-01 7.48D-01 E= -5072.86760656781 Delta-E= 0.000000000215 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.86760656802 IErMin=15 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-06-0.828D-04-0.866D-04 0.460D-03 0.136D-02 0.326D-02 Coeff-Com: 0.482D-02 0.550D-02-0.629D-02-0.304D-01-0.140D-01 0.207D-01 Coeff-Com: 0.104D+00 0.384D+00 0.527D+00 Coeff: -0.225D-06-0.828D-04-0.866D-04 0.460D-03 0.136D-02 0.326D-02 Coeff: 0.482D-02 0.550D-02-0.629D-02-0.304D-01-0.140D-01 0.207D-01 Coeff: 0.104D+00 0.384D+00 0.527D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.88D-09 MaxDP=1.38D-06 DE= 2.15D-10 OVMax= 3.02D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.01D-09 CP: 1.00D+00 1.05D+00 4.17D-01 8.03D-01 6.91D-01 CP: 1.07D+00 1.52D+00 2.14D+00 2.60D+00 2.03D+00 CP: 1.06D+00 7.94D-01 8.07D-01 8.80D-01 6.80D-01 E= -5072.86760656803 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.86760656803 IErMin=16 ErrMin= 7.17D-08 ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-12 BMatP= 3.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.968D-04-0.592D-04 0.958D-04 0.568D-03 0.162D-02 Coeff-Com: 0.278D-02 0.463D-02 0.725D-03-0.140D-01-0.145D-01-0.749D-02 Coeff-Com: 0.192D-01 0.150D+00 0.350D+00 0.507D+00 Coeff: 0.369D-05-0.968D-04-0.592D-04 0.958D-04 0.568D-03 0.162D-02 Coeff: 0.278D-02 0.463D-02 0.725D-03-0.140D-01-0.145D-01-0.749D-02 Coeff: 0.192D-01 0.150D+00 0.350D+00 0.507D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=5.69D-07 DE=-2.18D-10 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -5072.86760657 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0158 KE= 4.994103740329D+03 PE=-4.974358524854D+04 EE= 2.079809661680D+04 Leave Link 502 at Tue Apr 1 12:02:54 2025, MaxMem= 4026531840 cpu: 7059.5 elap: 393.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 12:02:54 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75788 LenP2D= 220735. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 12:02:55 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 12:02:55 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 12:04:15 2025, MaxMem= 4026531840 cpu: 1446.6 elap: 80.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.07130390D+01 1.34247627D+00-1.33351771D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006332278 0.000421145 0.010129313 2 1 0.004981740 -0.002181601 -0.008177493 3 6 0.001293467 -0.000593481 0.000895988 4 1 0.000016102 0.001709371 -0.000311991 5 6 -0.001573854 0.001519247 -0.000668355 6 1 -0.000441617 -0.001265942 0.001074817 7 1 0.000189271 0.001786479 0.000632288 8 6 -0.001038742 0.000269830 -0.000122868 9 1 0.000273310 0.000640573 -0.000663419 10 1 0.000190407 -0.000736860 0.000090889 11 16 -0.001068809 -0.001865833 0.002930733 12 6 0.000172019 -0.001560550 -0.001429908 13 1 -0.000237694 -0.000026489 -0.000785876 14 1 0.000790387 0.000316390 0.000005811 15 1 -0.000035399 0.000388103 -0.000020088 16 6 0.004552800 0.000849325 0.000701951 17 8 -0.002635418 -0.000154643 -0.000126684 18 7 -0.000308347 0.003566219 0.001122767 19 1 -0.000728116 -0.000796925 -0.000131398 20 6 -0.000499122 -0.001441764 0.001520637 21 1 -0.000103329 -0.000614115 -0.000340153 22 6 -0.000277032 -0.001151734 -0.000182293 23 1 0.000326106 -0.000217771 0.000155462 24 1 -0.001656383 -0.000267314 0.000244009 25 16 0.001877686 0.003968608 -0.001653780 26 6 -0.001926668 -0.004120276 0.002276216 27 8 0.000047184 0.002024316 -0.002150760 28 7 0.002345367 0.003633272 0.000935823 29 1 -0.000260695 -0.001276282 -0.000526986 30 6 0.000382100 -0.001922665 -0.000555750 31 1 -0.000056307 0.000649933 -0.000136339 32 6 -0.000104600 0.000705699 0.000073656 33 1 -0.001140498 -0.000452833 0.000303072 34 1 0.000107604 -0.000143463 -0.000309022 35 16 0.001778040 0.001448285 0.002496701 36 6 -0.002680306 -0.000126923 -0.003323541 37 8 0.001911181 0.000473555 0.001798449 38 7 0.001025411 0.002173291 0.002535807 39 1 0.000488219 -0.000226939 -0.000048067 40 6 0.000126949 -0.000124560 -0.001915088 41 1 -0.000166030 -0.000287430 -0.000154100 42 6 -0.000826833 -0.000844803 0.000092378 43 1 -0.000092482 0.000519812 0.000005874 44 1 0.000415601 0.000202923 0.000112752 45 6 -0.000318009 0.000463215 -0.000188584 46 7 0.002361258 0.000381388 0.000433455 47 1 -0.000476394 -0.000098170 -0.000158560 48 6 -0.002154645 0.000162369 -0.000471032 49 1 -0.000775024 -0.000153065 0.000106710 50 7 0.001075723 -0.000834988 0.000796545 51 6 0.001198162 -0.000187178 0.000386158 52 1 -0.001216802 -0.000290106 -0.000516812 53 6 -0.002929550 -0.000288350 -0.002780015 54 8 0.001651392 -0.000008344 0.000761923 55 26 -0.003070473 0.003620693 -0.004105290 56 6 -0.001865877 0.002274840 0.011626636 57 6 0.003633859 -0.012118478 0.003234996 58 6 0.003222908 -0.002329818 -0.011141637 59 6 -0.001738355 0.006306434 -0.001877664 60 7 0.003029438 -0.010034480 0.009535135 61 6 0.000209902 0.009052135 -0.008947066 62 6 -0.000030717 -0.000404329 0.001615951 63 6 -0.000041871 0.002050006 0.001040640 64 6 0.000728584 0.007353102 -0.013179830 65 6 0.000138911 -0.000540975 -0.000422580 66 6 -0.001518907 -0.002202559 0.002024484 67 6 0.000531147 0.002485365 0.001491440 68 6 0.003527960 0.001216168 -0.016235874 69 8 -0.000220293 -0.001706751 0.005726775 70 8 -0.000634559 -0.002638642 0.002612429 71 7 0.003359765 -0.006304261 -0.004563732 72 6 -0.004319443 0.009797624 0.003023655 73 6 0.001716976 -0.004629071 0.001967543 74 6 0.000080538 0.001607110 0.002280941 75 6 -0.003980893 0.012416019 0.003764654 76 6 -0.000628267 0.000404206 0.000171107 77 6 -0.001920609 -0.006102184 0.002792688 78 6 0.000719140 0.001883997 -0.000840218 79 7 -0.000241485 0.004883729 -0.006175818 80 6 -0.001189295 -0.000652880 0.011385286 81 6 0.001652013 -0.002263113 -0.007286384 82 6 0.001481505 -0.005043360 0.002226004 83 6 -0.001108101 -0.000381435 0.010595859 84 6 -0.000319824 -0.000594501 0.000662065 85 6 -0.002662089 -0.002898358 -0.004423617 86 6 0.000824333 0.000951768 0.001151588 87 7 -0.005890701 0.011993094 0.012208356 88 6 0.003579713 -0.005697210 -0.014572886 89 6 0.002270326 -0.001990961 0.001194733 90 6 0.001016759 0.002602412 -0.004638451 91 6 0.006552084 -0.014615916 -0.000352240 92 6 0.000169799 -0.000299113 -0.000489004 93 6 -0.008965828 0.000321803 -0.001251092 94 6 0.009977173 -0.007675208 -0.006876503 95 6 -0.013679054 0.009730015 0.014078153 96 8 0.001638382 -0.005637263 -0.004237314 97 8 0.007928212 -0.000933999 -0.005336863 98 1 -0.000089083 0.000632191 0.000567579 99 1 -0.000296383 0.000314195 0.000541679 100 1 -0.000063569 -0.000289046 -0.000009668 101 1 -0.000038005 0.000341178 -0.000416953 102 1 -0.000138597 0.000608757 -0.000281767 103 1 -0.000188255 0.000561403 0.000270073 104 1 0.000053209 -0.000268775 -0.000080574 105 1 0.000173701 -0.000314803 -0.000573266 106 1 0.000109610 0.000241846 -0.000528454 107 1 0.000051403 -0.000596224 0.000211915 108 1 0.000254124 0.000825961 -0.000045390 109 1 -0.000585883 -0.000040367 0.000012381 110 1 -0.000136579 -0.000199443 0.000990625 111 1 -0.000244150 0.003082434 0.001997170 112 1 -0.000075246 -0.000088403 -0.000357937 113 1 0.000368225 -0.000197422 -0.000346544 114 1 -0.000412306 0.000236754 0.000464598 115 1 -0.000020549 -0.000391264 0.000176364 116 1 0.000472582 -0.000301538 0.000389320 117 1 -0.000422923 0.000402898 -0.000448792 118 1 0.000140949 -0.000447419 0.000701953 119 1 0.001138872 -0.000248134 0.000803959 120 1 0.000431063 -0.000495823 -0.000807973 121 1 0.001359701 0.000318031 0.000782653 122 1 -0.000166926 0.000521988 -0.000690330 123 1 -0.000617273 -0.000263156 0.000792490 124 1 0.000036010 -0.000077937 0.000519331 125 1 -0.000577856 0.000401842 0.000147989 126 1 -0.000534927 0.000049416 -0.000199942 127 1 -0.000505941 -0.000756539 0.000385878 128 1 0.000451978 0.000397441 0.000169402 129 1 0.000531221 0.000340203 -0.000011412 130 6 -0.001744647 0.003615959 -0.003771026 131 8 -0.002548283 -0.000834991 0.002881145 132 6 0.000581459 0.000334434 0.001175684 133 1 -0.000213393 -0.000195347 -0.000015427 134 1 -0.000583486 -0.000201174 0.000163796 135 1 0.000860596 -0.001022387 -0.000242505 136 7 -0.003580566 -0.002390855 -0.000742203 137 1 0.001823704 0.000531631 0.000070993 138 1 0.000396754 0.000505731 0.000163728 139 6 0.000976466 -0.004334063 0.000346557 140 8 0.000257611 0.001958024 -0.000919967 141 6 -0.000316323 0.001157770 -0.000345282 142 1 0.000064687 0.000020887 0.000042832 143 1 -0.000052123 0.000028485 -0.000179092 144 1 -0.000054096 -0.000118257 -0.000130995 145 7 0.004584824 0.002916053 -0.000238082 146 1 -0.002134525 -0.001510791 0.000403328 147 1 -0.000351476 -0.000569899 -0.000110953 148 6 -0.002346810 -0.003509775 0.000095777 149 8 0.001037185 0.001060402 0.000734655 150 6 -0.000323972 0.000167349 -0.000251779 151 1 0.000606357 0.000293438 -0.000110478 152 1 -0.000182707 -0.000011314 0.000102990 153 1 -0.000086688 -0.000069438 -0.000336547 154 7 0.003610979 0.000325647 0.001772988 155 1 -0.001248676 0.000107990 0.000213064 156 1 -0.000970333 0.000176640 -0.000127835 ------------------------------------------------------------------- Cartesian Forces: Max 0.016235874 RMS 0.003239398 Leave Link 716 at Tue Apr 1 12:04:16 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022607190 RMS 0.002433216 Search for a local minimum. Step number 4 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24332D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -9.11D-03 DEPred=-1.19D-02 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 1.2613D-01 2.9844D-01 Trust test= 7.67D-01 RLast= 9.95D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00238 0.00240 0.00245 0.00259 0.00268 Eigenvalues --- 0.00271 0.00307 0.00313 0.00327 0.00329 Eigenvalues --- 0.00390 0.00440 0.00511 0.00534 0.00541 Eigenvalues --- 0.00689 0.00770 0.00772 0.00775 0.00783 Eigenvalues --- 0.00792 0.00795 0.00916 0.00938 0.00947 Eigenvalues --- 0.00950 0.00973 0.01063 0.01086 0.01103 Eigenvalues --- 0.01108 0.01124 0.01183 0.01195 0.01232 Eigenvalues --- 0.01244 0.01280 0.01338 0.01349 0.01354 Eigenvalues --- 0.01372 0.01412 0.01421 0.01432 0.01492 Eigenvalues --- 0.01531 0.01593 0.01607 0.01609 0.01654 Eigenvalues --- 0.01675 0.01713 0.01747 0.01768 0.01777 Eigenvalues --- 0.01859 0.01884 0.01921 0.01926 0.01943 Eigenvalues --- 0.01944 0.01950 0.01972 0.01983 0.02009 Eigenvalues --- 0.02028 0.02047 0.02059 0.02061 0.02072 Eigenvalues --- 0.02074 0.02119 0.02154 0.02168 0.02194 Eigenvalues --- 0.02212 0.02234 0.02290 0.02295 0.02309 Eigenvalues --- 0.02364 0.02373 0.02438 0.02454 0.02497 Eigenvalues --- 0.02890 0.03147 0.03246 0.03623 0.03661 Eigenvalues --- 0.03825 0.03865 0.03880 0.03889 0.03985 Eigenvalues --- 0.04128 0.04187 0.04252 0.04293 0.04385 Eigenvalues --- 0.04532 0.04549 0.04629 0.04809 0.04987 Eigenvalues --- 0.05050 0.05086 0.05096 0.05188 0.05232 Eigenvalues --- 0.05259 0.05310 0.05363 0.05377 0.05383 Eigenvalues --- 0.05455 0.05525 0.05530 0.05604 0.05646 Eigenvalues --- 0.05655 0.05723 0.05808 0.05925 0.06218 Eigenvalues --- 0.06262 0.06265 0.06434 0.06866 0.06931 Eigenvalues --- 0.07034 0.07052 0.07092 0.07097 0.07098 Eigenvalues --- 0.07112 0.07118 0.07199 0.07201 0.07204 Eigenvalues --- 0.07330 0.07462 0.07463 0.07520 0.07527 Eigenvalues --- 0.07561 0.07848 0.07885 0.08422 0.08624 Eigenvalues --- 0.09144 0.09348 0.09384 0.09464 0.09754 Eigenvalues --- 0.09915 0.09972 0.10706 0.11008 0.11204 Eigenvalues --- 0.11327 0.11706 0.12046 0.12210 0.12481 Eigenvalues --- 0.12690 0.12785 0.12866 0.12937 0.13240 Eigenvalues --- 0.13507 0.13998 0.14377 0.14546 0.14608 Eigenvalues --- 0.14774 0.15267 0.15363 0.15422 0.15823 Eigenvalues --- 0.15914 0.15969 0.15988 0.15992 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16013 0.16206 0.16568 Eigenvalues --- 0.17001 0.17146 0.17274 0.17644 0.17910 Eigenvalues --- 0.18058 0.18594 0.18854 0.18909 0.18974 Eigenvalues --- 0.19119 0.19474 0.19760 0.20136 0.20221 Eigenvalues --- 0.20449 0.20987 0.21215 0.21928 0.21997 Eigenvalues --- 0.22063 0.22112 0.22144 0.22225 0.22365 Eigenvalues --- 0.22386 0.22725 0.22834 0.22904 0.22995 Eigenvalues --- 0.23143 0.23570 0.23630 0.23689 0.23711 Eigenvalues --- 0.23746 0.23784 0.23857 0.23886 0.24123 Eigenvalues --- 0.24229 0.24394 0.24704 0.24816 0.24884 Eigenvalues --- 0.24900 0.24908 0.24932 0.24940 0.24948 Eigenvalues --- 0.24953 0.24955 0.24958 0.24965 0.24973 Eigenvalues --- 0.24984 0.24985 0.24989 0.24993 0.24995 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25910 0.26815 0.27456 Eigenvalues --- 0.27938 0.28014 0.28219 0.28281 0.28326 Eigenvalues --- 0.28432 0.28523 0.28667 0.28683 0.28723 Eigenvalues --- 0.28768 0.29559 0.30439 0.30596 0.30652 Eigenvalues --- 0.31525 0.31727 0.32305 0.32366 0.32430 Eigenvalues --- 0.32507 0.32556 0.32607 0.32817 0.33015 Eigenvalues --- 0.33132 0.33537 0.33815 0.33864 0.33886 Eigenvalues --- 0.33891 0.33907 0.33926 0.33934 0.33947 Eigenvalues --- 0.33958 0.33962 0.33966 0.33968 0.33993 Eigenvalues --- 0.34044 0.34114 0.34135 0.34145 0.34170 Eigenvalues --- 0.34176 0.34183 0.34210 0.34226 0.34240 Eigenvalues --- 0.34264 0.34266 0.34281 0.34282 0.34325 Eigenvalues --- 0.34327 0.34336 0.34348 0.34365 0.34372 Eigenvalues --- 0.34375 0.34384 0.34406 0.34411 0.34415 Eigenvalues --- 0.34423 0.34428 0.34430 0.34451 0.34455 Eigenvalues --- 0.34479 0.34506 0.34522 0.34543 0.34565 Eigenvalues --- 0.34609 0.34627 0.34650 0.34656 0.34668 Eigenvalues --- 0.34684 0.34696 0.34738 0.34906 0.35463 Eigenvalues --- 0.35581 0.35603 0.35662 0.35780 0.36141 Eigenvalues --- 0.36295 0.36675 0.36802 0.37371 0.37441 Eigenvalues --- 0.37457 0.37637 0.38349 0.38864 0.39623 Eigenvalues --- 0.40064 0.41737 0.41999 0.42077 0.42422 Eigenvalues --- 0.43252 0.43700 0.43998 0.44649 0.44783 Eigenvalues --- 0.45255 0.45374 0.45424 0.45503 0.45942 Eigenvalues --- 0.45997 0.46044 0.46080 0.46410 0.47613 Eigenvalues --- 0.47919 0.48510 0.48685 0.48776 0.49019 Eigenvalues --- 0.49095 0.49183 0.49317 0.50099 0.51246 Eigenvalues --- 0.51429 0.52081 0.52212 0.52387 0.53188 Eigenvalues --- 0.54014 0.54315 0.56376 0.58532 0.75947 Eigenvalues --- 0.81589 0.82866 0.84524 0.88055 0.89489 Eigenvalues --- 0.90622 0.91271 0.91539 0.92201 0.92960 Eigenvalues --- 2.10016 34.28333 RFO step: Lambda=-2.24442875D-02 EMin= 2.26943420D-03 Quartic linear search produced a step of 0.30713. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.09821233 RMS(Int)= 0.00125369 Iteration 2 RMS(Cart)= 0.00451991 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000935 RMS(Int)= 0.00001821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001821 ITry= 1 IFail=0 DXMaxC= 7.57D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95244 0.00958 0.00054 0.01460 0.01514 1.96758 R2 2.75069 -0.00133 -0.00022 -0.00007 -0.00029 2.75040 R3 2.60706 -0.00084 -0.00008 -0.00007 -0.00015 2.60692 R4 2.07308 0.00059 0.00003 0.00088 0.00092 2.07400 R5 2.91707 0.00341 0.00026 0.00282 0.00308 2.92015 R6 2.91334 -0.00060 -0.00007 -0.00149 -0.00156 2.91178 R7 2.07396 -0.00002 -0.00002 0.00062 0.00060 2.07455 R8 2.06560 0.00091 0.00006 0.00151 0.00157 2.06717 R9 2.88432 0.00258 0.00056 -0.00270 -0.00214 2.88217 R10 2.06192 -0.00052 -0.00005 -0.00062 -0.00067 2.06125 R11 2.06734 -0.00029 -0.00002 -0.00051 -0.00054 2.06680 R12 3.48098 -0.00399 -0.00013 -0.00597 -0.00610 3.47488 R13 3.44901 -0.00027 -0.00002 -0.00036 -0.00039 3.44862 R14 4.63010 0.00519 0.00207 0.00603 0.00810 4.63820 R15 2.06649 0.00025 0.00001 0.00041 0.00042 2.06691 R16 2.06270 0.00026 0.00002 0.00050 0.00052 2.06322 R17 2.06746 0.00013 0.00001 0.00036 0.00037 2.06783 R18 2.32578 0.00107 0.00009 0.00174 0.00183 2.32761 R19 2.56112 0.00186 0.00013 0.00340 0.00352 2.56464 R20 1.91727 0.00017 0.00001 0.00039 0.00041 1.91767 R21 2.75617 0.00145 0.00011 0.00367 0.00379 2.75996 R22 2.60223 -0.00194 -0.00010 -0.00355 -0.00365 2.59859 R23 2.06658 0.00008 -0.00001 -0.00034 -0.00035 2.06623 R24 2.91383 -0.00026 0.00002 0.00044 0.00046 2.91429 R25 2.91098 0.00040 0.00018 -0.00051 -0.00033 2.91065 R26 2.07109 0.00016 0.00002 0.00060 0.00062 2.07171 R27 2.06690 0.00016 0.00001 0.00046 0.00047 2.06737 R28 3.46092 -0.00058 0.00017 -0.00287 -0.00270 3.45822 R29 3.55379 0.00017 -0.00004 0.00557 0.00553 3.55932 R30 2.33244 -0.00291 -0.00020 -0.00429 -0.00450 2.32794 R31 2.54455 0.00221 0.00022 0.00412 0.00434 2.54889 R32 1.91536 0.00025 0.00003 0.00090 0.00093 1.91629 R33 2.75220 -0.00040 0.00001 -0.00026 -0.00025 2.75196 R34 2.59244 -0.00244 -0.00017 -0.00457 -0.00475 2.58769 R35 2.07130 0.00010 0.00001 0.00032 0.00033 2.07163 R36 2.90543 0.00097 0.00003 0.00180 0.00183 2.90726 R37 2.91506 -0.00052 -0.00007 -0.00044 -0.00051 2.91456 R38 2.06663 0.00007 0.00001 0.00032 0.00033 2.06696 R39 2.06669 -0.00007 -0.00001 -0.00027 -0.00028 2.06642 R40 3.48020 -0.00016 -0.00009 -0.00069 -0.00077 3.47942 R41 3.54587 0.00289 0.00015 0.00883 0.00897 3.55484 R42 2.32961 0.00239 0.00012 0.00309 0.00321 2.33282 R43 2.56993 -0.00090 -0.00006 -0.00213 -0.00220 2.56773 R44 1.93200 -0.00038 -0.00002 0.00009 0.00007 1.93207 R45 2.75628 0.00020 -0.00001 -0.00040 -0.00041 2.75586 R46 2.06634 0.00000 -0.00000 -0.00004 -0.00004 2.06630 R47 2.91316 0.00012 -0.00008 0.00116 0.00109 2.91425 R48 2.92233 0.00034 0.00003 0.00005 0.00008 2.92241 R49 2.06189 0.00037 0.00004 0.00027 0.00031 2.06220 R50 2.07569 0.00027 0.00003 0.00101 0.00104 2.07673 R51 2.82892 0.00087 0.00005 0.00100 0.00104 2.82997 R52 2.62289 0.00107 0.00014 0.00204 0.00218 2.62507 R53 2.59497 0.00021 -0.00010 0.00174 0.00165 2.59661 R54 1.90748 -0.00044 -0.00004 -0.00116 -0.00120 1.90628 R55 2.56939 0.00222 0.00026 0.00328 0.00354 2.57293 R56 2.03964 0.00020 0.00002 0.00075 0.00078 2.04042 R57 2.49678 -0.00174 -0.00012 -0.00337 -0.00349 2.49329 R58 2.60591 -0.00018 -0.00017 -0.00217 -0.00233 2.60358 R59 3.85072 0.00024 -0.00002 0.00015 0.00013 3.85085 R60 2.03689 0.00063 0.00004 0.00088 0.00093 2.03781 R61 2.33199 -0.00060 -0.00001 0.00009 0.00007 2.33206 R62 2.56356 0.00239 0.00016 0.00327 0.00344 2.56699 R63 3.79608 0.00525 0.00052 0.01187 0.01241 3.80849 R64 3.87094 -0.00044 -0.00038 0.00158 0.00122 3.87217 R65 3.84495 0.00049 0.00007 0.00360 0.00367 3.84862 R66 3.78404 0.00095 0.00027 0.00737 0.00763 3.79167 R67 2.61339 0.00678 0.00063 0.01389 0.01452 2.62791 R68 2.66677 -0.00637 -0.00045 -0.01610 -0.01656 2.65021 R69 2.06101 0.00073 0.00006 0.00223 0.00229 2.06331 R70 2.64677 -0.00751 -0.00058 -0.01828 -0.01888 2.62789 R71 2.62089 0.00692 0.00056 0.01461 0.01516 2.63605 R72 2.05019 0.00004 0.00002 0.00050 0.00052 2.05071 R73 2.65490 -0.00620 -0.00062 -0.01477 -0.01540 2.63950 R74 2.61794 0.00588 0.00043 0.01508 0.01549 2.63342 R75 2.04951 0.00050 0.00006 0.00180 0.00186 2.05138 R76 2.65755 -0.00271 -0.00033 -0.00717 -0.00749 2.65006 R77 2.60766 0.00520 0.00037 0.00997 0.01034 2.61800 R78 2.04969 0.00048 0.00005 0.00172 0.00178 2.05147 R79 2.62555 -0.00584 -0.00028 -0.01259 -0.01288 2.61267 R80 2.56675 0.00748 0.00051 0.01325 0.01376 2.58051 R81 2.77411 0.00328 0.00028 0.00210 0.00236 2.77648 R82 2.58019 0.00080 0.00002 0.00020 0.00023 2.58042 R83 2.83596 0.00313 0.00027 0.00290 0.00318 2.83914 R84 2.75928 -0.00079 -0.00009 -0.00368 -0.00375 2.75552 R85 2.83067 0.00029 0.00001 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3.13381 D336 2.09144 -0.00677 -0.00289 -0.04622 -0.04908 2.04237 D337 -2.06614 -0.00249 -0.00159 -0.04093 -0.04252 -2.10866 D338 0.02946 -0.00037 -0.00094 -0.03150 -0.03245 -0.00299 D339 1.11833 -0.00115 -0.00011 0.00301 0.00292 1.12125 D340 -3.08069 -0.00169 -0.00007 -0.00021 -0.00025 -3.08095 D341 -0.99573 -0.00154 -0.00008 0.00061 0.00055 -0.99518 D342 -1.07834 0.00199 -0.00000 0.00456 0.00456 -1.07378 D343 1.00582 0.00145 0.00004 0.00134 0.00138 1.00720 D344 3.09078 0.00159 0.00003 0.00216 0.00218 3.09297 D345 3.08870 0.00015 0.00002 -0.00111 -0.00110 3.08760 D346 -1.11032 -0.00039 0.00006 -0.00433 -0.00428 -1.11460 D347 0.97464 -0.00024 0.00005 -0.00351 -0.00348 0.97116 D348 0.04301 -0.00125 -0.00071 -0.00153 -0.00225 0.04075 D349 -3.07125 -0.00055 -0.00044 0.00135 0.00090 -3.07035 D350 3.11571 -0.00118 -0.00060 -0.00143 -0.00204 3.11367 D351 0.00145 -0.00048 -0.00033 0.00145 0.00112 0.00257 D352 -0.07916 0.00079 0.00046 -0.00158 -0.00111 -0.08027 D353 3.07183 0.00053 0.00036 -0.00130 -0.00094 3.07089 D354 3.13145 0.00055 0.00035 -0.00212 -0.00176 3.12969 D355 -0.00075 0.00028 0.00025 -0.00185 -0.00158 -0.00234 D356 -3.11638 0.00123 0.00055 0.00239 0.00296 -3.11342 D357 -0.02067 0.00088 0.00033 0.00276 0.00310 -0.01757 D358 -0.00162 0.00052 0.00028 -0.00048 -0.00019 -0.00182 D359 3.09409 0.00017 0.00006 -0.00012 -0.00006 3.09403 D360 0.00109 -0.00033 -0.00012 -0.00061 -0.00074 0.00035 D361 3.11273 -0.00063 -0.00026 -0.00018 -0.00045 3.11228 D362 -3.09070 0.00001 0.00012 -0.00109 -0.00097 -3.09167 D363 0.02094 -0.00030 -0.00003 -0.00066 -0.00068 0.02026 D364 -0.94702 0.00033 0.00014 0.00059 0.00074 -0.94628 D365 1.13913 0.00011 0.00013 -0.00051 -0.00037 1.13876 D366 -3.03518 0.00024 0.00014 0.00014 0.00029 -3.03490 D367 2.13707 -0.00006 -0.00013 0.00115 0.00102 2.13808 D368 -2.05997 -0.00029 -0.00014 0.00005 -0.00009 -2.06007 D369 0.04890 -0.00015 -0.00013 0.00070 0.00057 0.04947 D370 -3.13240 -0.00021 -0.00017 0.00187 0.00168 -3.13072 D371 -0.00025 0.00004 -0.00008 0.00158 0.00148 0.00123 D372 0.03708 0.00010 -0.00003 0.00143 0.00138 0.03847 D373 -3.11395 0.00035 0.00006 0.00113 0.00118 -3.11276 D374 -1.08885 0.00070 0.00102 -0.00437 -0.00335 -1.09221 D375 1.06557 0.00016 0.00068 -0.00308 -0.00239 1.06318 D376 -3.12222 0.00084 0.00074 -0.00137 -0.00063 -3.12286 D377 2.01797 0.00034 0.00085 -0.00378 -0.00295 2.01502 D378 -2.11080 -0.00020 0.00051 -0.00250 -0.00198 -2.11278 D379 -0.01540 0.00048 0.00057 -0.00079 -0.00023 -0.01563 D380 1.14038 0.00029 -0.00025 0.00511 0.00486 1.14523 D381 -3.05374 -0.00016 -0.00020 0.00242 0.00222 -3.05152 D382 -0.97234 -0.00005 -0.00021 0.00304 0.00282 -0.96951 D383 -1.07173 0.00047 0.00011 0.00052 0.00063 -1.07110 D384 1.01735 0.00003 0.00016 -0.00217 -0.00201 1.01534 D385 3.09875 0.00013 0.00015 -0.00155 -0.00141 3.09734 D386 3.09897 0.00008 0.00004 -0.00000 0.00004 3.09901 D387 -1.09514 -0.00036 0.00009 -0.00269 -0.00260 -1.09774 D388 0.98626 -0.00025 0.00008 -0.00207 -0.00200 0.98426 D389 0.00801 -0.00028 0.00007 -0.00479 -0.00468 0.00333 D390 3.14102 -0.00038 0.00041 -0.00741 -0.00696 3.13407 D391 -3.10747 -0.00065 -0.00059 -0.00543 -0.00601 -3.11348 D392 0.02554 -0.00075 -0.00026 -0.00806 -0.00828 0.01726 D393 -0.00361 0.00178 0.00058 0.00664 0.00724 0.00363 D394 3.13252 0.00021 -0.00095 0.01377 0.01287 -3.13780 D395 3.11141 0.00226 0.00125 0.00747 0.00874 3.12015 D396 -0.03566 0.00069 -0.00028 0.01459 0.01437 -0.02129 D397 3.12770 0.00031 0.00105 -0.00485 -0.00377 3.12393 D398 -0.00882 0.00012 0.00037 0.00206 0.00248 -0.00634 D399 -0.00528 0.00040 0.00071 -0.00221 -0.00148 -0.00677 D400 3.14139 0.00022 0.00003 0.00470 0.00476 -3.13704 D401 -0.01554 -0.00004 -0.00083 0.01039 0.00959 -0.00594 D402 -3.13314 -0.00065 -0.00150 0.01673 0.01528 -3.11786 D403 3.12073 0.00016 -0.00012 0.00315 0.00306 3.12379 D404 0.00313 -0.00046 -0.00078 0.00949 0.00874 0.01187 D405 -0.96980 0.00020 0.00042 -0.00382 -0.00340 -0.97319 D406 1.12876 0.00010 0.00041 -0.00433 -0.00392 1.12485 D407 -3.06747 0.00004 0.00042 -0.00468 -0.00426 -3.07173 D408 2.17799 -0.00003 -0.00041 0.00458 0.00416 2.18215 D409 -2.00664 -0.00013 -0.00042 0.00406 0.00364 -2.00300 D410 0.08031 -0.00020 -0.00041 0.00372 0.00330 0.08361 D411 -3.11386 -0.00206 -0.00078 -0.00947 -0.01020 -3.12406 D412 0.03309 -0.00053 0.00072 -0.01648 -0.01571 0.01738 D413 0.00554 -0.00137 -0.00018 -0.01525 -0.01536 -0.00982 D414 -3.13069 0.00016 0.00132 -0.02226 -0.02088 3.13162 D415 1.83203 0.00237 0.00078 0.01004 0.01083 1.84286 D416 -2.37317 0.00084 0.00061 -0.00256 -0.00198 -2.37515 D417 -0.30113 -0.00037 0.00037 -0.00579 -0.00543 -0.30656 D418 -1.28160 0.00159 0.00002 0.01747 0.01752 -1.26408 D419 0.79638 0.00006 -0.00016 0.00487 0.00471 0.80109 D420 2.86843 -0.00115 -0.00040 0.00164 0.00126 2.86969 D421 2.25970 -0.00107 -0.00040 -0.02313 -0.02361 2.23608 D422 -1.86628 -0.00074 -0.00056 -0.01522 -0.01582 -1.88210 D423 0.21498 -0.00227 -0.00022 -0.02622 -0.02644 0.18854 D424 0.14350 0.00013 -0.00021 -0.01176 -0.01200 0.13150 D425 2.30072 0.00046 -0.00037 -0.00385 -0.00420 2.29651 D426 -1.90121 -0.00108 -0.00003 -0.01484 -0.01483 -1.91604 D427 -1.88955 0.00080 -0.00008 -0.01042 -0.01051 -1.90005 D428 0.26767 0.00113 -0.00024 -0.00251 -0.00271 0.26496 D429 2.34892 -0.00040 0.00010 -0.01350 -0.01333 2.33559 D430 2.62100 0.00195 -0.00041 0.02828 0.02785 2.64885 D431 -0.55891 0.00155 -0.00060 0.01060 0.00998 -0.54893 D432 0.43990 0.00109 -0.00029 0.01771 0.01741 0.45731 D433 -2.74001 0.00069 -0.00049 0.00003 -0.00046 -2.74047 D434 -1.54884 -0.00014 -0.00051 0.01470 0.01421 -1.53463 D435 1.55443 -0.00054 -0.00070 -0.00298 -0.00366 1.55078 D436 -1.75770 0.00051 0.00050 -0.00410 -0.00360 -1.76130 D437 0.33136 -0.00022 0.00030 -0.00631 -0.00601 0.32535 D438 2.47874 0.00005 0.00069 -0.00846 -0.00777 2.47097 D439 1.32072 -0.00033 -0.00026 -0.00105 -0.00130 1.31942 D440 -2.87340 -0.00106 -0.00046 -0.00326 -0.00371 -2.87712 D441 -0.72602 -0.00079 -0.00006 -0.00540 -0.00547 -0.73149 D442 -2.15968 0.00004 -0.00003 -0.00012 -0.00016 -2.15984 D443 -0.03667 0.00010 -0.00003 0.00017 0.00014 -0.03654 D444 2.08815 -0.00003 -0.00002 -0.00056 -0.00059 2.08757 D445 0.96053 -0.00008 0.00003 -0.00032 -0.00029 0.96024 D446 3.08354 -0.00002 0.00003 -0.00003 0.00000 3.08354 D447 -1.07482 -0.00015 0.00004 -0.00076 -0.00072 -1.07554 D448 -0.78878 -0.00041 -0.00000 -0.00397 -0.00397 -0.79275 D449 1.30809 -0.00018 0.00003 -0.00287 -0.00284 1.30525 D450 -2.91025 0.00001 0.00003 -0.00194 -0.00190 -2.91215 D451 2.35713 -0.00026 -0.00006 -0.00184 -0.00191 2.35522 D452 -1.82919 -0.00003 -0.00004 -0.00074 -0.00078 -1.82997 D453 0.23566 0.00016 -0.00003 0.00019 0.00016 0.23582 Item Value Threshold Converged? Maximum Force 0.022607 0.002500 NO RMS Force 0.002433 0.001667 NO Maximum Displacement 0.757088 0.010000 NO RMS Displacement 0.100848 0.006667 NO Predicted change in Energy=-6.696238D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 12:04:16 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.673284 -1.619042 2.281193 2 1 0 16.292277 -1.979831 1.525694 3 6 0 15.137809 -0.276290 2.112045 4 1 0 15.291884 0.257916 3.058312 5 6 0 15.834839 0.466546 0.950055 6 1 0 16.039987 -0.242839 0.137732 7 1 0 15.146148 1.224619 0.565806 8 6 0 17.188011 1.072190 1.308238 9 1 0 17.853298 0.278889 1.651521 10 1 0 17.639703 1.536515 0.427008 11 16 0 17.226447 2.306271 2.670901 12 6 0 16.033881 3.552833 2.075709 13 1 0 15.030123 3.118532 2.062948 14 1 0 16.066908 4.381671 2.785627 15 1 0 16.308062 3.918610 1.081521 16 6 0 13.613326 -0.226383 1.893718 17 8 0 13.001598 0.837367 1.787138 18 7 0 21.042800 10.588733 0.360400 19 1 0 21.000534 10.673859 -0.649929 20 6 0 20.983395 9.218889 0.863473 21 1 0 19.987915 9.000242 1.259376 22 6 0 21.331852 8.237632 -0.274077 23 1 0 22.316945 8.484925 -0.686768 24 1 0 21.381909 7.219190 0.122296 25 16 0 20.172960 8.255940 -1.690259 26 6 0 21.939752 8.959473 2.042646 27 8 0 21.619294 8.145226 2.909753 28 7 0 21.498286 9.499383 5.996347 29 1 0 20.507959 9.577215 5.792623 30 6 0 21.898574 8.422884 6.891697 31 1 0 22.139598 8.815139 7.886600 32 6 0 20.788474 7.362256 6.989611 33 1 0 20.638381 6.886376 6.016276 34 1 0 21.100460 6.597126 7.705841 35 16 0 19.182380 8.096711 7.510350 36 6 0 23.194114 7.734925 6.415219 37 8 0 24.063836 7.393455 7.222011 38 7 0 23.264558 7.474800 5.083429 39 1 0 22.610413 7.922836 4.437927 40 6 0 24.509029 6.978074 4.507834 41 1 0 24.954564 6.315861 5.255212 42 6 0 24.278611 6.225735 3.181508 43 1 0 23.958562 6.949607 2.430214 44 1 0 25.251684 5.844277 2.841902 45 6 0 23.273656 5.117044 3.241008 46 7 0 23.576176 3.812419 3.609946 47 1 0 24.483920 3.459655 3.872919 48 6 0 22.435534 3.072786 3.534745 49 1 0 22.381651 2.016093 3.750013 50 7 0 21.423953 3.825655 3.146565 51 6 0 21.928019 5.094799 2.963828 52 1 0 21.300017 5.916508 2.658417 53 6 0 25.424955 8.209736 4.318978 54 8 0 25.482340 8.860730 3.272150 55 26 0 19.514665 3.173802 2.859767 56 6 0 20.265240 -0.066756 3.677990 57 6 0 20.368673 2.543527 -0.386392 58 6 0 18.534277 6.354262 1.976102 59 6 0 18.891958 3.875286 6.129909 60 7 0 20.192358 1.567591 1.848569 61 6 0 20.373403 0.287095 2.337487 62 6 0 20.747866 -0.628591 1.251216 63 6 0 20.852326 0.136730 0.125178 64 6 0 20.482361 1.491856 0.516321 65 6 0 21.203599 -0.281676 -1.269838 66 6 0 20.842729 -2.123410 1.368476 67 6 0 19.449943 -2.805784 1.403562 68 6 0 18.608435 -2.586612 0.116125 69 8 0 19.238055 -2.565287 -0.969703 70 8 0 17.339114 -2.498285 0.255867 71 7 0 19.427199 4.246371 1.116035 72 6 0 19.856294 3.812252 -0.115004 73 6 0 19.684101 4.853366 -1.107597 74 6 0 19.127787 5.931905 -0.450762 75 6 0 18.986792 5.528690 0.944302 76 6 0 20.052621 4.704349 -2.556876 77 6 0 18.724205 7.267547 -1.003381 78 6 0 17.674020 7.194785 -2.123861 79 7 0 18.815555 4.800046 3.866907 80 6 0 18.486891 6.025495 3.329485 81 6 0 18.118186 6.954140 4.379276 82 6 0 18.229177 6.260557 5.566423 83 6 0 18.666642 4.914085 5.215183 84 6 0 17.762642 8.394044 4.133568 85 6 0 18.004805 6.731315 6.973972 86 6 0 16.579313 7.227753 7.262255 87 7 0 19.597047 2.122963 4.567062 88 6 0 19.302623 2.585376 5.835325 89 6 0 19.472187 1.519111 6.810913 90 6 0 19.863608 0.401042 6.127405 91 6 0 19.919706 0.809046 4.717408 92 6 0 19.232459 1.667884 8.284172 93 6 0 20.153404 -0.986291 6.618058 94 6 0 19.043677 -2.022921 6.275676 95 6 0 19.608374 -3.326681 5.556561 96 8 0 18.941551 -4.373091 5.747424 97 8 0 20.622239 -3.153689 4.826326 98 1 0 19.826230 2.484943 8.719869 99 1 0 18.177089 1.882316 8.504939 100 1 0 19.495171 0.747987 8.815934 101 1 0 18.555323 8.909029 3.573542 102 1 0 16.839023 8.491867 3.545048 103 1 0 17.621504 8.940876 5.069118 104 1 0 20.999770 4.164086 -2.671583 105 1 0 19.293650 4.134736 -3.112624 106 1 0 20.168558 5.676694 -3.044009 107 1 0 20.314739 -0.307744 -1.909466 108 1 0 21.943959 0.397835 -1.718956 109 1 0 21.605729 -1.296124 -1.280279 110 1 0 18.469694 -2.317705 7.159136 111 1 0 18.327777 -1.592073 5.565084 112 1 0 16.312312 8.088215 6.642093 113 1 0 15.871174 6.420664 7.047541 114 1 0 16.468178 7.514649 8.315692 115 1 0 18.044050 6.638165 -2.989645 116 1 0 16.785602 6.679701 -1.744659 117 1 0 17.378281 8.197778 -2.457904 118 1 0 19.608904 -3.886657 1.522083 119 1 0 18.897167 -2.479968 2.288933 120 1 0 21.067469 -1.362416 6.144815 121 1 0 20.314691 -0.962947 7.704305 122 1 0 21.386184 -2.532140 0.510927 123 1 0 21.384798 -2.401598 2.280609 124 1 0 18.697598 4.082987 7.177568 125 1 0 18.227029 7.361959 1.714289 126 1 0 20.659091 2.330663 -1.410104 127 1 0 20.464793 -1.103342 3.956947 128 1 0 18.205905 5.906048 7.659931 129 1 0 18.309360 7.880657 -0.199936 130 6 0 15.861032 -2.126503 3.550174 131 8 0 15.486876 -1.540106 4.565295 132 6 0 16.493557 -3.508759 3.585924 133 1 0 15.697769 -4.247728 3.758609 134 1 0 16.995253 -3.751942 2.645500 135 1 0 17.203608 -3.594335 4.416977 136 7 0 13.007723 -1.438825 1.822412 137 1 0 13.563484 -2.272509 1.955275 138 1 0 12.003074 -1.488674 1.749547 139 6 0 20.497149 11.614960 1.095287 140 8 0 20.153628 11.477917 2.263126 141 6 0 20.373281 12.946472 0.371607 142 1 0 20.899639 13.713199 0.948806 143 1 0 20.772972 12.929559 -0.647037 144 1 0 19.317209 13.233466 0.336662 145 7 0 23.140714 9.571773 1.997066 146 1 0 23.880738 9.294804 2.645324 147 1 0 23.328874 10.260496 1.284141 148 6 0 22.311146 10.581094 5.785943 149 8 0 23.482192 10.597783 6.161927 150 6 0 21.657115 11.748295 5.067592 151 1 0 21.071657 11.430588 4.199253 152 1 0 20.983643 12.276102 5.755469 153 1 0 22.437933 12.441655 4.748418 154 7 0 26.131342 8.533988 5.433030 155 1 0 25.786612 8.158348 6.315060 156 1 0 26.504567 9.475483 5.457884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0341220 0.0153447 0.0139808 Leave Link 202 at Tue Apr 1 12:04:16 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18947.5578332812 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 12:04:16 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 76123 LenP2D= 221948. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.39D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1283 1278 1279 1283 1283 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 12:04:20 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 12:04:20 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.011782 -0.035613 0.041531 Rot= 1.000000 0.000078 -0.000589 -0.000429 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98217467639 Leave Link 401 at Tue Apr 1 12:04:31 2025, MaxMem= 4026531840 cpu: 192.5 elap: 10.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.81850699409 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.81850699409 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-02 BMatP= 2.81D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.834 Goal= None Shift= 0.000 GapD= 0.834 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.58D-04 MaxDP=2.51D-02 OVMax= 2.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 1.00D+00 E= -5072.86412583156 Delta-E= -0.045618837463 Rises=F Damp=F DIIS: error= 9.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.86412583156 IErMin= 2 ErrMin= 9.20D-04 ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 2.81D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 Coeff-Com: -0.772D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.765D-02 0.101D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.16D-05 MaxDP=7.69D-03 DE=-4.56D-02 OVMax= 1.61D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.15D-05 CP: 1.00D+00 1.01D+00 E= -5072.86260990049 Delta-E= 0.001515931061 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.86412583156 IErMin= 2 ErrMin= 9.20D-04 ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-03 BMatP= 1.04D-03 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.384D-01 0.665D+00 0.373D+00 Coeff-En: 0.000D+00 0.690D+00 0.310D+00 Coeff: -0.655D-02 0.685D+00 0.321D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=5.72D-03 DE= 1.52D-03 OVMax= 1.61D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.03D-05 CP: 1.00D+00 1.04D+00 4.55D-01 E= -5072.86524864085 Delta-E= -0.002638740356 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.86524864085 IErMin= 4 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-05 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: -0.228D-01 0.313D+00 0.179D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.227D-01 0.312D+00 0.179D+00 0.532D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.15D-03 DE=-2.64D-03 OVMax= 7.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.05D+00 4.66D-01 5.25D-01 E= -5072.86529351739 Delta-E= -0.000044876535 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.86529351739 IErMin= 5 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-05 BMatP= 8.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.115D-01 0.139D+00 0.820D-01 0.407D+00 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.380D+00 0.620D+00 Coeff: -0.115D-01 0.139D+00 0.819D-01 0.407D+00 0.383D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=1.11D-03 DE=-4.49D-05 OVMax= 4.58D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 1.05D+00 4.48D-01 6.88D-01 4.74D-01 E= -5072.86534001273 Delta-E= -0.000046495345 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.86534001273 IErMin= 6 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 5.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.494D-02 0.520D-01 0.323D-01 0.235D+00 0.330D+00 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.189D+00 0.811D+00 Coeff: -0.493D-02 0.519D-01 0.322D-01 0.234D+00 0.330D+00 0.357D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=7.34D-04 DE=-4.65D-05 OVMax= 1.49D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 1.05D+00 4.51D-01 7.12D-01 5.63D-01 CP: 6.46D-01 E= -5072.86534807095 Delta-E= -0.000008058218 Rises=F Damp=F DIIS: error= 9.61D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.86534807095 IErMin= 7 ErrMin= 9.61D-05 ErrMax= 9.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.955D-02 0.724D-02 0.107D+00 0.204D+00 0.342D+00 Coeff-Com: 0.331D+00 Coeff: -0.139D-02 0.955D-02 0.724D-02 0.107D+00 0.204D+00 0.342D+00 Coeff: 0.331D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=5.16D-04 DE=-8.06D-06 OVMax= 1.01D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.05D+00 4.59D-01 6.99D-01 6.43D-01 CP: 7.26D-01 5.57D-01 E= -5072.86535284842 Delta-E= -0.000004777470 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.86535284842 IErMin= 8 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 6.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.978D-02-0.467D-02 0.128D-01 0.638D-01 0.169D+00 Coeff-Com: 0.274D+00 0.494D+00 Coeff: 0.471D-03-0.978D-02-0.467D-02 0.128D-01 0.638D-01 0.169D+00 Coeff: 0.274D+00 0.494D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=3.25D-04 DE=-4.78D-06 OVMax= 4.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.83D-07 CP: 1.00D+00 1.05D+00 4.58D-01 7.16D-01 6.47D-01 CP: 8.25D-01 7.51D-01 9.69D-01 E= -5072.86535421295 Delta-E= -0.000001364529 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.86535421295 IErMin= 9 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 8.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.811D-02-0.460D-02-0.219D-01-0.207D-01-0.297D-02 Coeff-Com: 0.597D-01 0.266D+00 0.732D+00 Coeff: 0.621D-03-0.811D-02-0.460D-02-0.219D-01-0.207D-01-0.297D-02 Coeff: 0.597D-01 0.266D+00 0.732D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.73D-07 MaxDP=3.11D-04 DE=-1.36D-06 OVMax= 4.64D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.85D-07 CP: 1.00D+00 1.05D+00 4.60D-01 7.20D-01 6.73D-01 CP: 8.92D-01 9.05D-01 1.35D+00 1.24D+00 E= -5072.86535486454 Delta-E= -0.000000651595 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.86535486454 IErMin=10 ErrMin= 8.00D-06 ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.143D-02-0.127D-02-0.236D-01-0.488D-01-0.872D-01 Coeff-Com: -0.919D-01-0.341D-01 0.607D+00 0.681D+00 Coeff: 0.255D-03-0.143D-02-0.127D-02-0.236D-01-0.488D-01-0.872D-01 Coeff: -0.919D-01-0.341D-01 0.607D+00 0.681D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=3.14D-04 DE=-6.52D-07 OVMax= 4.73D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 1.00D+00 1.05D+00 4.60D-01 7.26D-01 6.94D-01 CP: 9.68D-01 1.03D+00 1.69D+00 1.86D+00 9.00D-01 E= -5072.86535530830 Delta-E= -0.000000443757 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.86535530830 IErMin=11 ErrMin= 5.50D-06 ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 8.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.367D-02 0.159D-02-0.907D-02-0.337D-01-0.803D-01 Coeff-Com: -0.125D+00-0.194D+00 0.132D+00 0.635D+00 0.670D+00 Coeff: -0.127D-03 0.367D-02 0.159D-02-0.907D-02-0.337D-01-0.803D-01 Coeff: -0.125D+00-0.194D+00 0.132D+00 0.635D+00 0.670D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=2.75D-04 DE=-4.44D-07 OVMax= 4.28D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.05D+00 4.61D-01 7.32D-01 7.10D-01 CP: 1.03D+00 1.16D+00 2.01D+00 2.32D+00 1.52D+00 CP: 7.71D-01 E= -5072.86535552984 Delta-E= -0.000000221542 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.86535552984 IErMin=12 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.350D-02 0.171D-02-0.162D-03-0.120D-01-0.376D-01 Coeff-Com: -0.729D-01-0.148D+00-0.856D-01 0.296D+00 0.549D+00 0.506D+00 Coeff: -0.185D-03 0.350D-02 0.171D-02-0.162D-03-0.120D-01-0.376D-01 Coeff: -0.729D-01-0.148D+00-0.856D-01 0.296D+00 0.549D+00 0.506D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=1.11D-04 DE=-2.22D-07 OVMax= 1.88D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.05D+00 4.61D-01 7.33D-01 7.18D-01 CP: 1.05D+00 1.21D+00 2.14D+00 2.54D+00 1.61D+00 CP: 1.10D+00 6.83D-01 E= -5072.86535557764 Delta-E= -0.000000047796 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.86535557764 IErMin=13 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-04 0.153D-02 0.786D-03 0.205D-02 0.120D-03-0.580D-02 Coeff-Com: -0.199D-01-0.528D-01-0.907D-01 0.419D-01 0.211D+00 0.353D+00 Coeff-Com: 0.558D+00 Coeff: -0.965D-04 0.153D-02 0.786D-03 0.205D-02 0.120D-03-0.580D-02 Coeff: -0.199D-01-0.528D-01-0.907D-01 0.419D-01 0.211D+00 0.353D+00 Coeff: 0.558D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=3.61D-05 DE=-4.78D-08 OVMax= 6.67D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.37D-08 CP: 1.00D+00 1.05D+00 4.61D-01 7.34D-01 7.19D-01 CP: 1.06D+00 1.22D+00 2.18D+00 2.62D+00 1.71D+00 CP: 1.15D+00 8.72D-01 7.87D-01 E= -5072.86535558448 Delta-E= -0.000000006847 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.86535558448 IErMin=14 ErrMin= 5.58D-07 ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.210D-03 0.120D-03 0.136D-02 0.282D-02 0.460D-02 Coeff-Com: 0.312D-02-0.848D-03-0.397D-01-0.410D-01 0.176D-01 0.121D+00 Coeff-Com: 0.364D+00 0.567D+00 Coeff: -0.223D-04 0.210D-03 0.120D-03 0.136D-02 0.282D-02 0.460D-02 Coeff: 0.312D-02-0.848D-03-0.397D-01-0.410D-01 0.176D-01 0.121D+00 Coeff: 0.364D+00 0.567D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=1.32D-05 DE=-6.85D-09 OVMax= 2.31D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.05D+00 4.61D-01 7.33D-01 7.20D-01 CP: 1.06D+00 1.22D+00 2.19D+00 2.63D+00 1.73D+00 CP: 1.19D+00 9.13D-01 9.88D-01 8.26D-01 E= -5072.86535558703 Delta-E= -0.000000002547 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.86535558703 IErMin=15 ErrMin= 3.65D-07 ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 6.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-05-0.215D-03-0.108D-03 0.400D-03 0.180D-02 0.429D-02 Coeff-Com: 0.651D-02 0.119D-01-0.517D-02-0.387D-01-0.365D-01 0.132D-02 Coeff-Com: 0.121D+00 0.392D+00 0.541D+00 Coeff: 0.694D-05-0.215D-03-0.108D-03 0.400D-03 0.180D-02 0.429D-02 Coeff: 0.651D-02 0.119D-01-0.517D-02-0.387D-01-0.365D-01 0.132D-02 Coeff: 0.121D+00 0.392D+00 0.541D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=6.20D-06 DE=-2.55D-09 OVMax= 9.76D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.05D+00 4.61D-01 7.34D-01 7.20D-01 CP: 1.06D+00 1.23D+00 2.20D+00 2.64D+00 1.74D+00 CP: 1.21D+00 9.47D-01 1.03D+00 1.06D+00 9.79D-01 E= -5072.86535558725 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.86535558725 IErMin=16 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.178D-03-0.951D-04-0.159D-03 0.140D-03 0.999D-03 Coeff-Com: 0.248D-02 0.680D-02 0.906D-02-0.889D-02-0.248D-01-0.358D-01 Coeff-Com: -0.434D-01 0.407D-01 0.293D+00 0.760D+00 Coeff: 0.102D-04-0.178D-03-0.951D-04-0.159D-03 0.140D-03 0.999D-03 Coeff: 0.248D-02 0.680D-02 0.906D-02-0.889D-02-0.248D-01-0.358D-01 Coeff: -0.434D-01 0.407D-01 0.293D+00 0.760D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=5.59D-06 DE=-2.18D-10 OVMax= 1.23D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 8.09D-09 CP: 1.00D+00 1.05D+00 4.61D-01 7.34D-01 7.20D-01 CP: 1.06D+00 1.23D+00 2.20D+00 2.65D+00 1.75D+00 CP: 1.21D+00 9.63D-01 1.09D+00 1.20D+00 1.36D+00 CP: 1.27D+00 E= -5072.86535558699 Delta-E= 0.000000000255 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.86535558725 IErMin=17 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 4.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-05-0.137D-04-0.103D-04-0.305D-03-0.803D-03-0.139D-02 Coeff-Com: -0.151D-02-0.110D-02 0.886D-02 0.132D-01 0.636D-03-0.262D-01 Coeff-Com: -0.903D-01-0.167D+00-0.717D-01 0.531D+00 0.807D+00 Coeff: 0.362D-05-0.137D-04-0.103D-04-0.305D-03-0.803D-03-0.139D-02 Coeff: -0.151D-02-0.110D-02 0.886D-02 0.132D-01 0.636D-03-0.262D-01 Coeff: -0.903D-01-0.167D+00-0.717D-01 0.531D+00 0.807D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=5.90D-06 DE= 2.55D-10 OVMax= 1.30D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 5.52D-09 CP: 1.00D+00 1.05D+00 4.61D-01 7.34D-01 7.20D-01 CP: 1.06D+00 1.23D+00 2.20D+00 2.65D+00 1.75D+00 CP: 1.22D+00 9.80D-01 1.14D+00 1.34D+00 1.70D+00 CP: 1.84D+00 1.19D+00 E= -5072.86535558592 Delta-E= 0.000000001070 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.86535558725 IErMin=18 ErrMin= 9.23D-08 ErrMax= 9.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.634D-04 0.341D-04-0.139D-03-0.581D-03-0.131D-02 Coeff-Com: -0.198D-02-0.358D-02 0.186D-02 0.126D-01 0.106D-01-0.224D-02 Coeff-Com: -0.406D-01-0.124D+00-0.171D+00 0.329D-01 0.533D+00 0.754D+00 Coeff: -0.164D-05 0.634D-04 0.341D-04-0.139D-03-0.581D-03-0.131D-02 Coeff: -0.198D-02-0.358D-02 0.186D-02 0.126D-01 0.106D-01-0.224D-02 Coeff: -0.406D-01-0.124D+00-0.171D+00 0.329D-01 0.533D+00 0.754D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=3.83D-06 DE= 1.07D-09 OVMax= 8.31D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.60D-09 CP: 1.00D+00 1.05D+00 4.61D-01 7.34D-01 7.20D-01 CP: 1.06D+00 1.23D+00 2.20D+00 2.65D+00 1.75D+00 CP: 1.22D+00 9.87D-01 1.16D+00 1.42D+00 1.91D+00 CP: 2.20D+00 1.64D+00 1.03D+00 E= -5072.86535558674 Delta-E= -0.000000000815 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -5072.86535558725 IErMin=19 ErrMin= 2.61D-08 ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 6.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-05 0.436D-04 0.250D-04-0.198D-04-0.182D-03-0.536D-03 Coeff-Com: -0.857D-03-0.213D-02-0.919D-03 0.513D-02 0.662D-02 0.454D-02 Coeff-Com: -0.543D-02-0.397D-01-0.929D-01-0.946D-01 0.159D+00 0.466D+00 Coeff-Com: 0.596D+00 Coeff: -0.189D-05 0.436D-04 0.250D-04-0.198D-04-0.182D-03-0.536D-03 Coeff: -0.857D-03-0.213D-02-0.919D-03 0.513D-02 0.662D-02 0.454D-02 Coeff: -0.543D-02-0.397D-01-0.929D-01-0.946D-01 0.159D+00 0.466D+00 Coeff: 0.596D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=1.12D-06 DE=-8.15D-10 OVMax= 2.50D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.15D-09 CP: 1.00D+00 1.05D+00 4.61D-01 7.34D-01 7.20D-01 CP: 1.06D+00 1.23D+00 2.20D+00 2.65D+00 1.75D+00 CP: 1.22D+00 9.88D-01 1.17D+00 1.44D+00 1.97D+00 CP: 2.31D+00 1.78D+00 1.24D+00 9.30D-01 E= -5072.86535558639 Delta-E= 0.000000000349 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -5072.86535558725 IErMin=20 ErrMin= 1.21D-08 ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 2.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-06 0.104D-04 0.675D-05 0.175D-04 0.222D-04-0.230D-04 Coeff-Com: -0.335D-04-0.442D-03-0.931D-03 0.272D-03 0.139D-02 0.296D-02 Coeff-Com: 0.547D-02 0.461D-02-0.178D-01-0.627D-01-0.248D-01 0.107D+00 Coeff-Com: 0.347D+00 0.638D+00 Coeff: -0.705D-06 0.104D-04 0.675D-05 0.175D-04 0.222D-04-0.230D-04 Coeff: -0.335D-04-0.442D-03-0.931D-03 0.272D-03 0.139D-02 0.296D-02 Coeff: 0.547D-02 0.461D-02-0.178D-01-0.627D-01-0.248D-01 0.107D+00 Coeff: 0.347D+00 0.638D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.33D-09 MaxDP=4.12D-07 DE= 3.49D-10 OVMax= 8.73D-07 SCF Done: E(RB3LYP) = -5072.86535559 A.U. after 20 cycles NFock= 20 Conv=0.13D-08 -V/T= 2.0158 KE= 4.994100565173D+03 PE=-4.988106320141D+04 EE= 2.086653944737D+04 Leave Link 502 at Tue Apr 1 12:12:40 2025, MaxMem= 4026531840 cpu: 8793.1 elap: 489.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 12:12:40 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 76123 LenP2D= 221948. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 12:12:41 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 12:12:41 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 12:14:03 2025, MaxMem= 4026531840 cpu: 1473.1 elap: 82.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05979850D+01 1.55307680D+00-1.31024069D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000964400 0.002262964 0.001823171 2 1 0.001913685 -0.003748956 -0.001460565 3 6 0.001023215 0.000675826 -0.000122530 4 1 -0.000156406 0.001799439 -0.000679024 5 6 -0.002291637 0.000881252 0.001802277 6 1 -0.001476724 -0.001401319 0.000374980 7 1 0.000799078 0.001384563 0.000222613 8 6 0.000400719 0.000522584 -0.000916340 9 1 0.001272092 0.000373016 -0.000926238 10 1 0.000641498 -0.000855375 -0.000199214 11 16 -0.001583186 -0.001398039 0.002984034 12 6 0.000382968 -0.001217653 -0.001864245 13 1 -0.000136899 -0.000008486 -0.000511920 14 1 0.000471114 0.000143735 -0.000079757 15 1 -0.000014157 0.000352400 0.000028134 16 6 -0.000212739 -0.000959973 0.000182193 17 8 0.000702503 -0.000344838 0.000068118 18 7 -0.000216438 0.001762857 0.002078724 19 1 -0.000505015 -0.000168186 0.000089253 20 6 -0.000871811 -0.000898809 0.001390728 21 1 -0.000362873 -0.000197418 -0.000963249 22 6 0.000162072 -0.001353974 0.000520832 23 1 0.000014902 -0.000195903 0.000274574 24 1 -0.001171936 -0.000035624 -0.000071421 25 16 0.002034315 0.003313008 -0.001487903 26 6 0.002177161 0.005987511 -0.007755413 27 8 -0.001720970 0.002206704 0.001320184 28 7 0.001354857 0.002255323 0.001266894 29 1 0.000208894 -0.001091976 -0.000878942 30 6 0.000472769 -0.001935077 -0.000751856 31 1 -0.000105981 0.000611960 -0.000269222 32 6 0.000180164 0.000511627 0.000183519 33 1 -0.000612903 0.000120182 0.000099218 34 1 0.000255910 -0.000106425 -0.000088238 35 16 0.001104894 0.000581438 0.001855319 36 6 -0.001220467 -0.000872951 -0.001278399 37 8 0.001139210 0.000687772 0.000841338 38 7 0.005047393 0.003275662 0.005763130 39 1 -0.004288654 -0.003714901 -0.000914300 40 6 -0.000527238 -0.000618272 -0.000679225 41 1 0.000231848 -0.000294978 -0.000289145 42 6 -0.000318739 -0.000754906 0.000356493 43 1 0.000464813 -0.000887580 -0.000923653 44 1 0.000037587 0.000516170 -0.000088609 45 6 -0.001095243 0.000014012 -0.000096736 46 7 0.000336961 0.000162502 0.000053289 47 1 -0.000006802 -0.000310615 -0.000005705 48 6 0.000172535 -0.000826440 0.000231195 49 1 -0.000154198 0.000128291 0.000196103 50 7 0.000620868 -0.000879828 0.000431671 51 6 0.000334278 0.000082958 -0.000868340 52 1 -0.000022729 -0.001523516 0.000613697 53 6 0.002290902 -0.003392296 0.006541356 54 8 0.003039986 -0.000744028 0.000783454 55 26 -0.001967611 0.003000436 -0.003029043 56 6 -0.000463546 0.001125914 0.003662202 57 6 0.000900001 -0.002712317 0.001344539 58 6 0.000678598 -0.001222038 -0.000489894 59 6 -0.000553683 0.001401861 0.000335068 60 7 0.001308398 -0.006184594 0.006011345 61 6 0.001599633 0.005444376 -0.005665414 62 6 -0.000811421 -0.002607484 0.000941521 63 6 0.000460582 0.001085337 0.001358516 64 6 0.000666617 0.002508612 -0.005606087 65 6 0.000584186 -0.000159314 -0.000241801 66 6 -0.000880080 -0.002079366 0.002388805 67 6 -0.000042024 0.003376686 -0.000373145 68 6 0.001034254 -0.001067956 -0.006344317 69 8 -0.003934405 -0.000112088 0.004197162 70 8 0.003377696 0.001323436 0.000051087 71 7 0.000549971 -0.004003967 -0.001235706 72 6 -0.002182008 0.005865618 0.002366991 73 6 0.000716379 -0.001711658 -0.000222248 74 6 0.000283620 -0.000181851 -0.001196665 75 6 0.000838851 0.003570400 -0.000174033 76 6 -0.000554372 0.000740842 0.000048108 77 6 -0.001934274 -0.004620825 0.001965595 78 6 0.000854280 0.001690762 -0.000541330 79 7 0.000240418 0.000792433 -0.004599525 80 6 -0.000316009 -0.001243879 0.004865550 81 6 0.000310145 -0.000057984 -0.001612170 82 6 0.000054035 0.000568187 0.000009684 83 6 -0.000323092 0.000010114 0.002995593 84 6 -0.000212640 -0.000430215 0.000922036 85 6 -0.002260288 -0.001497495 -0.002862749 86 6 0.000566108 0.000995788 0.001164471 87 7 -0.001666769 0.004277951 0.005470150 88 6 0.001877484 -0.003413547 -0.007754463 89 6 0.001121057 -0.000798367 0.003813983 90 6 -0.000884145 0.002638572 -0.001532521 91 6 0.003156885 -0.007009769 -0.001946746 92 6 -0.000019352 -0.000079681 0.000039562 93 6 -0.004875940 0.000495125 -0.000521749 94 6 0.006048324 -0.007088184 -0.005361681 95 6 -0.006070391 0.002660218 0.004170724 96 8 0.001892752 0.002911753 0.000090267 97 8 0.003798166 0.001370792 -0.000059957 98 1 -0.000251889 0.000029764 0.000100137 99 1 0.000097329 0.000125537 0.000250730 100 1 -0.000115629 0.000088506 -0.000049713 101 1 -0.000156529 0.000041923 0.000122455 102 1 0.000016329 0.000169080 0.000047741 103 1 -0.000030504 0.000129569 -0.000144846 104 1 -0.000111711 0.000025326 -0.000034030 105 1 0.000205415 -0.000017963 -0.000147196 106 1 0.000185607 -0.000153148 -0.000146395 107 1 0.000071360 -0.000428288 -0.000144519 108 1 -0.000393046 0.000250842 0.000032686 109 1 -0.000610388 0.000111574 -0.000040125 110 1 -0.000119260 0.000425087 0.000635145 111 1 -0.001398013 0.001079353 0.001718276 112 1 -0.000090587 -0.000252103 -0.000218749 113 1 -0.000025823 -0.000086423 -0.000228826 114 1 -0.000105083 -0.000055131 -0.000210831 115 1 -0.000241182 -0.000169364 0.000309065 116 1 0.000018828 -0.000223736 0.000101853 117 1 0.000005120 -0.000223476 0.000034861 118 1 -0.000039624 0.000141871 0.000827497 119 1 0.000776070 0.000034876 0.000010659 120 1 0.000866158 -0.000173571 0.000328395 121 1 0.001251412 0.000233195 -0.000428680 122 1 0.000289666 0.001537072 -0.000350937 123 1 -0.001022332 -0.000844107 0.000459679 124 1 0.000255570 -0.000280862 -0.000093283 125 1 -0.000633759 -0.000440060 0.000686864 126 1 -0.000836318 0.000395597 -0.000049190 127 1 -0.000601648 -0.000591595 -0.000595029 128 1 0.000380076 0.000405359 0.000288920 129 1 -0.000195653 0.000267790 -0.000371825 130 6 0.000699329 -0.001679607 -0.000697683 131 8 -0.002553314 0.000255833 0.000031226 132 6 0.000146550 0.001154840 0.000391858 133 1 0.000192619 0.000199208 0.000288642 134 1 -0.001329656 -0.000242913 -0.000000145 135 1 -0.001121549 -0.001483632 -0.000665225 136 7 -0.001471314 -0.001410277 -0.000647490 137 1 0.000906211 0.000297571 0.000002557 138 1 0.000177544 0.000528775 0.000166755 139 6 0.000742910 -0.002013801 -0.002241975 140 8 -0.000657407 -0.000088135 -0.001270236 141 6 -0.000167035 0.000875835 -0.000264560 142 1 0.000021832 -0.000121702 -0.000003411 143 1 -0.000068023 0.000083898 0.000001437 144 1 -0.000022373 -0.000117005 -0.000074517 145 7 -0.010064119 -0.000320584 -0.000723259 146 1 0.004252614 0.003881547 -0.003919359 147 1 0.000652569 -0.000277051 -0.000165610 148 6 -0.001259966 0.000125364 0.000421967 149 8 0.000462367 -0.000724300 0.000297129 150 6 0.000029447 -0.000392311 0.000317711 151 1 0.000829530 0.000523147 0.001228152 152 1 -0.000051971 -0.000029350 0.000125557 153 1 0.000090365 0.000025237 0.000030737 154 7 0.001276729 -0.000281910 -0.001109873 155 1 -0.000853303 -0.000201899 0.000804443 156 1 -0.000517984 0.000432681 -0.000073633 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064119 RMS 0.001872920 Leave Link 716 at Tue Apr 1 12:14:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070473797 RMS 0.007405373 Search for a local minimum. Step number 5 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74054D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 5 4 DE= 2.25D-03 DEPred=-6.70D-03 R=-3.36D-01 Trust test=-3.36D-01 RLast= 2.39D-01 DXMaxT set to 6.31D-02 ITU= -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00238 Eigenvalues --- 0.00243 0.00247 0.00259 0.00263 0.00268 Eigenvalues --- 0.00289 0.00306 0.00324 0.00328 0.00346 Eigenvalues --- 0.00386 0.00453 0.00512 0.00534 0.00541 Eigenvalues --- 0.00747 0.00763 0.00770 0.00775 0.00783 Eigenvalues --- 0.00792 0.00795 0.00898 0.00928 0.00946 Eigenvalues --- 0.00950 0.00962 0.01053 0.01072 0.01108 Eigenvalues --- 0.01115 0.01127 0.01169 0.01192 0.01217 Eigenvalues --- 0.01233 0.01250 0.01347 0.01357 0.01365 Eigenvalues --- 0.01390 0.01410 0.01424 0.01462 0.01486 Eigenvalues --- 0.01523 0.01574 0.01595 0.01605 0.01609 Eigenvalues --- 0.01670 0.01705 0.01752 0.01761 0.01778 Eigenvalues --- 0.01860 0.01876 0.01928 0.01940 0.01944 Eigenvalues --- 0.01947 0.01973 0.01975 0.01991 0.02023 Eigenvalues --- 0.02033 0.02058 0.02061 0.02074 0.02075 Eigenvalues --- 0.02115 0.02149 0.02160 0.02183 0.02211 Eigenvalues --- 0.02234 0.02274 0.02290 0.02307 0.02329 Eigenvalues --- 0.02368 0.02438 0.02455 0.02495 0.02854 Eigenvalues --- 0.02918 0.03183 0.03274 0.03349 0.03702 Eigenvalues --- 0.03796 0.03846 0.03873 0.03921 0.03987 Eigenvalues --- 0.04022 0.04193 0.04235 0.04315 0.04444 Eigenvalues --- 0.04516 0.04616 0.04709 0.04850 0.04980 Eigenvalues --- 0.05040 0.05075 0.05135 0.05208 0.05233 Eigenvalues --- 0.05273 0.05326 0.05366 0.05370 0.05396 Eigenvalues --- 0.05494 0.05510 0.05543 0.05643 0.05665 Eigenvalues --- 0.05669 0.05711 0.05867 0.06023 0.06219 Eigenvalues --- 0.06263 0.06288 0.06443 0.06868 0.06947 Eigenvalues --- 0.07030 0.07043 0.07071 0.07074 0.07090 Eigenvalues --- 0.07116 0.07153 0.07183 0.07195 0.07202 Eigenvalues --- 0.07297 0.07367 0.07459 0.07479 0.07527 Eigenvalues --- 0.07574 0.07856 0.08251 0.08524 0.08831 Eigenvalues --- 0.09236 0.09462 0.09523 0.09661 0.09741 Eigenvalues --- 0.10030 0.10039 0.10723 0.11059 0.11200 Eigenvalues --- 0.11557 0.11673 0.12097 0.12189 0.12336 Eigenvalues --- 0.12716 0.12836 0.12932 0.12975 0.13299 Eigenvalues --- 0.13365 0.13670 0.14068 0.14489 0.14743 Eigenvalues --- 0.14854 0.14982 0.15366 0.15402 0.15920 Eigenvalues --- 0.15970 0.15976 0.15987 0.15992 0.15995 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16017 0.16045 0.16371 0.16555 Eigenvalues --- 0.16891 0.17277 0.17400 0.17738 0.17941 Eigenvalues --- 0.18615 0.18770 0.18905 0.18952 0.19070 Eigenvalues --- 0.19310 0.19647 0.20060 0.20152 0.20290 Eigenvalues --- 0.20697 0.21001 0.21267 0.21951 0.22007 Eigenvalues --- 0.22133 0.22192 0.22258 0.22384 0.22503 Eigenvalues --- 0.22673 0.22791 0.22895 0.22924 0.22994 Eigenvalues --- 0.23381 0.23572 0.23671 0.23710 0.23741 Eigenvalues --- 0.23753 0.23812 0.23908 0.24049 0.24133 Eigenvalues --- 0.24229 0.24598 0.24843 0.24874 0.24907 Eigenvalues --- 0.24913 0.24931 0.24938 0.24951 0.24955 Eigenvalues --- 0.24957 0.24958 0.24965 0.24970 0.24976 Eigenvalues --- 0.24986 0.24989 0.24995 0.24995 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26798 0.27443 0.27938 0.27992 Eigenvalues --- 0.28188 0.28281 0.28322 0.28426 0.28476 Eigenvalues --- 0.28601 0.28671 0.28691 0.28728 0.29520 Eigenvalues --- 0.30400 0.30580 0.30650 0.31314 0.31631 Eigenvalues --- 0.31979 0.32175 0.32406 0.32426 0.32504 Eigenvalues --- 0.32537 0.32568 0.32609 0.33000 0.33499 Eigenvalues --- 0.33561 0.33831 0.33870 0.33889 0.33894 Eigenvalues --- 0.33923 0.33930 0.33939 0.33957 0.33961 Eigenvalues --- 0.33966 0.33968 0.33991 0.34011 0.34049 Eigenvalues --- 0.34124 0.34143 0.34170 0.34174 0.34181 Eigenvalues --- 0.34210 0.34226 0.34239 0.34254 0.34266 Eigenvalues --- 0.34269 0.34280 0.34322 0.34327 0.34336 Eigenvalues --- 0.34347 0.34350 0.34366 0.34373 0.34376 Eigenvalues --- 0.34405 0.34411 0.34414 0.34423 0.34427 Eigenvalues --- 0.34430 0.34449 0.34455 0.34476 0.34488 Eigenvalues --- 0.34522 0.34539 0.34565 0.34608 0.34620 Eigenvalues --- 0.34650 0.34655 0.34667 0.34683 0.34695 Eigenvalues --- 0.34736 0.34905 0.35463 0.35579 0.35601 Eigenvalues --- 0.35648 0.35735 0.36140 0.36293 0.36521 Eigenvalues --- 0.36670 0.37248 0.37427 0.37450 0.37513 Eigenvalues --- 0.38313 0.38580 0.39475 0.39634 0.40490 Eigenvalues --- 0.41956 0.42017 0.42400 0.42797 0.43691 Eigenvalues --- 0.43995 0.44460 0.44650 0.44789 0.45257 Eigenvalues --- 0.45378 0.45496 0.45940 0.45996 0.46040 Eigenvalues --- 0.46076 0.46091 0.47599 0.47824 0.48181 Eigenvalues --- 0.48501 0.48648 0.48816 0.49068 0.49180 Eigenvalues --- 0.49294 0.50095 0.50343 0.51367 0.51821 Eigenvalues --- 0.52061 0.52206 0.52397 0.53961 0.54261 Eigenvalues --- 0.54422 0.56476 0.58537 0.76681 0.81761 Eigenvalues --- 0.82952 0.84867 0.88082 0.89492 0.90587 Eigenvalues --- 0.91283 0.91545 0.92215 0.92961 1.18260 Eigenvalues --- 3.15224 32.85668 RFO step: Lambda=-3.69281821D-02 EMin= 1.58395472D-03 Quartic linear search produced a step of -0.58999. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.07679386 RMS(Int)= 0.00042361 Iteration 2 RMS(Cart)= 0.00208493 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000964 ITry= 1 IFail=0 DXMaxC= 5.39D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96758 0.00350 -0.00893 0.00897 0.00003 1.96762 R2 2.75040 0.00189 0.00017 -0.00029 -0.00012 2.75028 R3 2.60692 -0.00048 0.00009 -0.00047 -0.00039 2.60653 R4 2.07400 0.00027 -0.00054 0.00058 0.00004 2.07404 R5 2.92015 0.00123 -0.00182 0.00081 -0.00100 2.91914 R6 2.91178 -0.00013 0.00092 -0.00078 0.00014 2.91191 R7 2.07455 0.00035 -0.00035 0.00029 -0.00006 2.07450 R8 2.06717 0.00038 -0.00093 0.00093 -0.00000 2.06717 R9 2.88217 0.00492 0.00126 0.00049 0.00175 2.88392 R10 2.06125 0.00021 0.00039 -0.00040 -0.00001 2.06125 R11 2.06680 0.00006 0.00032 -0.00029 0.00002 2.06682 R12 3.47488 0.00197 0.00360 -0.00210 0.00150 3.47638 R13 3.44862 -0.00017 0.00023 -0.00029 -0.00006 3.44857 R14 4.63820 0.00475 -0.00478 0.00747 0.00269 4.64089 R15 2.06691 0.00013 -0.00025 0.00026 0.00001 2.06692 R16 2.06322 0.00007 -0.00031 0.00028 -0.00002 2.06320 R17 2.06783 0.00009 -0.00022 0.00018 -0.00004 2.06779 R18 2.32761 -0.00065 -0.00108 0.00083 -0.00025 2.32737 R19 2.56464 0.00072 -0.00208 0.00181 -0.00027 2.56437 R20 1.91767 -0.00008 -0.00024 0.00019 -0.00005 1.91763 R21 2.75996 0.00075 -0.00223 0.00190 -0.00034 2.75962 R22 2.59859 -0.00303 0.00215 -0.00204 0.00011 2.59870 R23 2.06623 0.00002 0.00021 -0.00007 0.00014 2.06637 R24 2.91429 -0.00094 -0.00027 -0.00009 -0.00036 2.91393 R25 2.91065 -0.01346 0.00020 -0.00104 -0.00085 2.90980 R26 2.07171 -0.00013 -0.00036 0.00026 -0.00010 2.07161 R27 2.06737 -0.00005 -0.00028 0.00022 -0.00005 2.06731 R28 3.45822 -0.01415 0.00159 -0.00264 -0.00105 3.45717 R29 3.55932 0.00687 -0.00326 0.00240 -0.00087 3.55845 R30 2.32794 -0.00008 0.00265 -0.00217 0.00049 2.32843 R31 2.54889 -0.00294 -0.00256 0.00197 -0.00059 2.54830 R32 1.91629 -0.00011 -0.00055 0.00040 -0.00015 1.91614 R33 2.75196 -0.00167 0.00014 -0.00036 -0.00022 2.75174 R34 2.58769 -0.00069 0.00280 -0.00243 0.00037 2.58806 R35 2.07163 -0.00005 -0.00020 0.00015 -0.00005 2.07159 R36 2.90726 0.00163 -0.00108 0.00107 -0.00000 2.90725 R37 2.91456 0.00443 0.00030 -0.00033 -0.00003 2.91452 R38 2.06696 -0.00006 -0.00019 0.00013 -0.00006 2.06690 R39 2.06642 0.00009 0.00016 -0.00012 0.00005 2.06646 R40 3.47942 0.00555 0.00046 -0.00008 0.00037 3.47980 R41 3.55484 0.00409 -0.00529 0.00493 -0.00036 3.55448 R42 2.33282 0.00116 -0.00190 0.00164 -0.00025 2.33257 R43 2.56773 -0.00130 0.00130 -0.00115 0.00014 2.56787 R44 1.93207 0.00169 -0.00004 -0.00001 -0.00005 1.93202 R45 2.75586 0.00495 0.00024 0.00001 0.00025 2.75611 R46 2.06630 0.00008 0.00002 -0.00001 0.00002 2.06631 R47 2.91425 0.00645 -0.00064 0.00093 0.00029 2.91454 R48 2.92241 -0.00108 -0.00005 0.00011 0.00006 2.92247 R49 2.06220 -0.00009 -0.00018 0.00023 0.00005 2.06225 R50 2.07673 -0.00012 -0.00061 0.00046 -0.00016 2.07658 R51 2.82997 -0.00195 -0.00062 0.00075 0.00013 2.83010 R52 2.62507 -0.00451 -0.00129 0.00075 -0.00053 2.62454 R53 2.59661 0.00835 -0.00097 0.00147 0.00050 2.59711 R54 1.90628 0.00010 0.00071 -0.00055 0.00015 1.90643 R55 2.57293 -0.00853 -0.00209 0.00121 -0.00088 2.57205 R56 2.04042 -0.00008 -0.00046 0.00034 -0.00012 2.04030 R57 2.49329 -0.00040 0.00206 -0.00177 0.00029 2.49358 R58 2.60358 0.00270 0.00138 -0.00042 0.00095 2.60453 R59 3.85085 0.00070 -0.00008 0.00104 0.00096 3.85181 R60 2.03781 -0.00132 -0.00055 0.00048 -0.00006 2.03775 R61 2.33206 -0.00092 -0.00004 -0.00008 -0.00012 2.33194 R62 2.56699 -0.00037 -0.00203 0.00184 -0.00018 2.56681 R63 3.80849 0.00058 -0.00732 0.00614 -0.00119 3.80731 R64 3.87217 0.00825 -0.00072 -0.00017 -0.00091 3.87126 R65 3.84862 -0.00260 -0.00216 0.00125 -0.00092 3.84770 R66 3.79167 0.00155 -0.00450 0.00390 -0.00060 3.79108 R67 2.62791 0.00131 -0.00857 0.00655 -0.00201 2.62590 R68 2.65021 -0.00334 0.00977 -0.00921 0.00056 2.65077 R69 2.06331 0.00030 -0.00135 0.00110 -0.00026 2.06305 R70 2.62789 -0.00519 0.01114 -0.00891 0.00224 2.63013 R71 2.63605 0.00085 -0.00894 0.00802 -0.00092 2.63513 R72 2.05071 -0.00025 -0.00031 0.00017 -0.00014 2.05058 R73 2.63950 0.00658 0.00908 -0.00689 0.00219 2.64169 R74 2.63342 0.01286 -0.00914 0.00803 -0.00110 2.63232 R75 2.05138 -0.00039 -0.00110 0.00080 -0.00030 2.05108 R76 2.65006 -0.00170 0.00442 -0.00368 0.00073 2.65080 R77 2.61800 -0.00182 -0.00610 0.00501 -0.00109 2.61691 R78 2.05147 -0.00019 -0.00105 0.00078 -0.00027 2.05120 R79 2.61267 -0.00435 0.00760 -0.00701 0.00060 2.61327 R80 2.58051 0.00039 -0.00812 0.00670 -0.00142 2.57909 R81 2.77648 -0.00248 -0.00139 -0.00028 -0.00167 2.77481 R82 2.58042 -0.00029 -0.00014 0.00098 0.00084 2.58126 R83 2.83914 -0.00226 -0.00188 0.00230 0.00042 2.83957 R84 2.75552 -0.00029 0.00222 -0.00060 0.00161 2.75714 R85 2.83114 0.00035 -0.00028 0.00031 0.00004 2.83118 R86 2.06998 0.00004 0.00016 -0.00016 -0.00000 2.06998 R87 2.08005 -0.00012 -0.00140 0.00108 -0.00032 2.07973 R88 2.06225 -0.00033 0.00001 -0.00011 -0.00010 2.06215 R89 2.93165 -0.00272 0.00103 -0.00165 -0.00062 2.93103 R90 2.06819 -0.00016 -0.00072 0.00050 -0.00022 2.06797 R91 2.07286 0.00009 -0.00054 0.00051 -0.00003 2.07283 R92 2.93587 0.00150 -0.01007 0.00679 -0.00329 2.93259 R93 2.07664 -0.00006 -0.00078 0.00069 -0.00009 2.07655 R94 2.06629 -0.00037 0.00033 -0.00008 0.00026 2.06655 R95 2.37226 -0.00561 0.00059 -0.00152 -0.00093 2.37134 R96 2.41893 -0.00325 -0.00507 0.00345 -0.00163 2.41730 R97 2.59660 -0.00373 0.00367 -0.00337 0.00031 2.59690 R98 2.58264 0.01600 -0.00845 0.00717 -0.00128 2.58135 R99 2.73770 -0.00913 0.00584 -0.00508 0.00077 2.73846 R100 2.60766 -0.00185 -0.00390 0.00308 -0.00081 2.60685 R101 2.83989 0.00014 -0.00162 0.00132 -0.00030 2.83959 R102 2.75710 0.02175 0.00463 -0.00285 0.00177 2.75887 R103 2.83598 0.01433 0.00304 -0.00229 0.00075 2.83673 R104 2.07193 -0.00011 -0.00040 0.00029 -0.00010 2.07183 R105 2.07814 -0.00006 -0.00067 0.00051 -0.00016 2.07798 R106 2.06681 -0.00005 -0.00095 0.00073 -0.00022 2.06658 R107 2.90530 -0.00042 0.00044 -0.00035 0.00009 2.90539 R108 2.06450 -0.00005 0.00003 -0.00003 0.00000 2.06450 R109 2.06692 -0.00024 -0.00019 0.00012 -0.00008 2.06685 R110 2.06870 0.00013 0.00020 -0.00014 0.00006 2.06877 R111 2.07443 -0.00022 -0.00132 0.00099 -0.00033 2.07411 R112 2.60382 0.00344 0.00261 -0.00241 0.00021 2.60404 R113 2.57241 0.00048 -0.00593 0.00509 -0.00085 2.57156 R114 2.73872 0.00500 0.00818 -0.00639 0.00179 2.74052 R115 2.60665 0.00441 -0.00608 0.00498 -0.00110 2.60555 R116 2.84095 -0.00015 -0.00204 0.00158 -0.00046 2.84049 R117 2.75650 -0.00638 0.00717 -0.00588 0.00129 2.75778 R118 2.83657 0.00141 0.00215 -0.00162 0.00053 2.83710 R119 2.07628 -0.00016 -0.00051 0.00042 -0.00008 2.07619 R120 2.07784 -0.00002 -0.00069 0.00053 -0.00017 2.07767 R121 2.06508 -0.00006 -0.00104 0.00081 -0.00024 2.06485 R122 2.90403 -0.00003 0.00046 -0.00035 0.00010 2.90413 R123 2.06322 -0.00005 0.00018 -0.00015 0.00003 2.06325 R124 2.06688 -0.00005 -0.00031 0.00024 -0.00008 2.06681 R125 2.06919 0.00013 0.00013 -0.00007 0.00006 2.06925 R126 2.07387 -0.00021 -0.00120 0.00090 -0.00031 2.07357 R127 2.61097 -0.00673 0.01559 -0.01340 0.00219 2.61316 R128 2.57245 0.00325 -0.01211 0.00962 -0.00249 2.56997 R129 2.74982 0.00051 -0.00512 0.00474 -0.00038 2.74944 R130 2.58449 -0.00142 -0.00029 0.00014 -0.00016 2.58433 R131 2.83465 0.00040 -0.00082 0.00080 -0.00002 2.83463 R132 2.77584 -0.00013 0.00817 -0.00800 0.00017 2.77602 R133 2.83422 -0.00131 -0.00495 0.00282 -0.00213 2.83209 R134 2.07868 -0.00007 -0.00127 0.00099 -0.00028 2.07840 R135 2.07743 -0.00002 -0.00089 0.00070 -0.00020 2.07723 R136 2.06837 -0.00013 -0.00062 0.00043 -0.00019 2.06818 R137 2.94174 -0.00413 0.00213 -0.00281 -0.00069 2.94106 R138 2.07091 0.00064 -0.00102 0.00100 -0.00002 2.07089 R139 2.07568 -0.00024 -0.00203 0.00154 -0.00049 2.07520 R140 3.00924 -0.00772 0.00678 -0.00806 -0.00127 3.00796 R141 2.06738 0.00046 -0.00130 0.00117 -0.00013 2.06724 R142 2.07275 0.00022 0.00042 -0.00018 0.00023 2.07298 R143 2.37238 -0.00342 -0.00429 0.00310 -0.00119 2.37120 R144 2.38367 0.00328 -0.00749 0.00650 -0.00099 2.38268 R145 2.32546 0.00092 -0.00105 0.00108 0.00003 2.32549 R146 2.87338 -0.00054 -0.00138 0.00149 0.00011 2.87349 R147 2.07799 -0.00023 -0.00099 0.00065 -0.00034 2.07765 R148 2.06598 -0.00056 0.00009 0.00000 0.00009 2.06607 R149 2.07194 -0.00111 -0.00194 0.00140 -0.00054 2.07140 R150 1.90998 0.00025 -0.00061 0.00052 -0.00009 1.90990 R151 1.90583 -0.00022 0.00047 -0.00042 0.00005 1.90587 R152 2.31492 -0.00102 0.00042 -0.00049 -0.00007 2.31486 R153 2.87336 0.00081 -0.00178 0.00166 -0.00011 2.87325 R154 2.06844 -0.00008 -0.00019 0.00013 -0.00006 2.06838 R155 2.06808 -0.00003 -0.00025 0.00020 -0.00005 2.06804 R156 2.06912 -0.00001 -0.00007 0.00005 -0.00002 2.06910 R157 1.93139 -0.00046 0.00094 -0.00088 0.00006 1.93146 R158 1.90666 0.00005 0.00046 -0.00037 0.00008 1.90675 R159 2.32443 0.00052 -0.00138 0.00109 -0.00029 2.32414 R160 2.86974 -0.00109 -0.00081 0.00063 -0.00019 2.86955 R161 2.06812 -0.00157 0.00030 -0.00043 -0.00013 2.06799 R162 2.07467 0.00010 -0.00025 0.00023 -0.00002 2.07465 R163 2.06344 0.00007 -0.00022 0.00012 -0.00010 2.06334 R164 1.92522 0.00106 -0.00049 0.00054 0.00004 1.92527 R165 1.91444 0.00021 0.00026 -0.00020 0.00006 1.91450 A1 2.04213 0.00325 0.00227 -0.00298 -0.00071 2.04142 A2 2.04776 -0.00102 -0.00555 0.00538 -0.00017 2.04760 A3 2.09018 -0.00057 0.00435 -0.00198 0.00237 2.09255 A4 1.87256 0.00002 -0.00015 0.00299 0.00284 1.87540 A5 1.94435 0.00976 0.00184 -0.00229 -0.00045 1.94391 A6 1.99364 -0.00650 0.00253 -0.00399 -0.00146 1.99218 A7 1.92947 -0.00131 -0.00048 0.00063 0.00016 1.92963 A8 1.81862 0.00207 -0.00216 0.00121 -0.00095 1.81768 A9 1.90092 -0.00450 -0.00189 0.00178 -0.00009 1.90083 A10 1.90718 -0.00534 -0.00036 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D389 0.00333 0.00007 0.00276 -0.00145 0.00130 0.00462 D390 3.13407 0.00143 0.00410 -0.00163 0.00245 3.13652 D391 -3.11348 -0.00119 0.00354 -0.00284 0.00069 -3.11278 D392 0.01726 0.00018 0.00488 -0.00302 0.00185 0.01911 D393 0.00363 -0.00131 -0.00427 0.00218 -0.00211 0.00153 D394 -3.13780 -0.00231 -0.00759 0.00296 -0.00467 3.14072 D395 3.12015 -0.00007 -0.00516 0.00366 -0.00151 3.11864 D396 -0.02129 -0.00107 -0.00848 0.00444 -0.00407 -0.02536 D397 3.12393 0.00223 0.00222 0.00014 0.00234 3.12627 D398 -0.00634 0.00108 -0.00146 0.00102 -0.00046 -0.00680 D399 -0.00677 0.00084 0.00088 0.00031 0.00118 -0.00559 D400 -3.13704 -0.00030 -0.00281 0.00120 -0.00163 -3.13866 D401 -0.00594 -0.00144 -0.00566 0.00224 -0.00344 -0.00938 D402 -3.11786 -0.00294 -0.00901 0.00267 -0.00637 -3.12424 D403 3.12379 -0.00025 -0.00180 0.00131 -0.00051 3.12329 D404 0.01187 -0.00175 -0.00516 0.00174 -0.00344 0.00843 D405 -0.97319 0.00074 0.00200 -0.00031 0.00169 -0.97150 D406 1.12485 0.00064 0.00231 -0.00061 0.00170 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0.13721 D425 2.29651 -0.00062 0.00248 0.00201 0.00449 2.30100 D426 -1.91604 -0.00065 0.00875 -0.00267 0.00605 -1.90999 D427 -1.90005 0.00148 0.00620 -0.00067 0.00553 -1.89452 D428 0.26496 0.00071 0.00160 0.00274 0.00432 0.26927 D429 2.33559 0.00068 0.00787 -0.00194 0.00588 2.34147 D430 2.64885 -0.00052 -0.01643 0.00759 -0.00883 2.64002 D431 -0.54893 0.00121 -0.00589 0.00542 -0.00046 -0.54939 D432 0.45731 0.00039 -0.01027 0.00332 -0.00695 0.45036 D433 -2.74047 0.00212 0.00027 0.00115 0.00142 -2.73905 D434 -1.53463 -0.00091 -0.00838 0.00124 -0.00715 -1.54178 D435 1.55078 0.00082 0.00216 -0.00092 0.00122 1.55200 D436 -1.76130 0.00121 0.00212 0.00042 0.00254 -1.75876 D437 0.32535 0.00015 0.00355 -0.00128 0.00226 0.32761 D438 2.47097 0.00162 0.00458 -0.00140 0.00318 2.47416 D439 1.31942 -0.00119 0.00077 -0.00056 0.00021 1.31963 D440 -2.87712 -0.00225 0.00219 -0.00226 -0.00007 -2.87719 D441 -0.73149 -0.00078 0.00323 -0.00238 0.00085 -0.73064 D442 -2.15984 -0.00025 0.00009 -0.00011 -0.00002 -2.15986 D443 -0.03654 -0.00023 -0.00008 0.00004 -0.00004 -0.03657 D444 2.08757 -0.00028 0.00035 -0.00030 0.00005 2.08761 D445 0.96024 0.00023 0.00017 -0.00003 0.00014 0.96038 D446 3.08354 0.00025 -0.00000 0.00012 0.00012 3.08367 D447 -1.07554 0.00020 0.00043 -0.00022 0.00020 -1.07533 D448 -0.79275 -0.00034 0.00234 -0.00155 0.00079 -0.79196 D449 1.30525 -0.00034 0.00168 -0.00089 0.00078 1.30603 D450 -2.91215 -0.00040 0.00112 -0.00045 0.00067 -2.91148 D451 2.35522 0.00033 0.00113 -0.00060 0.00053 2.35575 D452 -1.82997 0.00034 0.00046 0.00006 0.00052 -1.82944 D453 0.23582 0.00028 -0.00009 0.00050 0.00041 0.23623 Item Value Threshold Converged? Maximum Force 0.070474 0.002500 NO RMS Force 0.007405 0.001667 NO Maximum Displacement 0.539086 0.010000 NO RMS Displacement 0.078014 0.006667 NO Predicted change in Energy=-5.876044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 12:14:04 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.613895 -1.593989 2.268849 2 1 0 16.231494 -1.969356 1.519311 3 6 0 15.113133 -0.238669 2.094233 4 1 0 15.268442 0.294170 3.041092 5 6 0 15.839172 0.485387 0.938877 6 1 0 16.031991 -0.231576 0.130238 7 1 0 15.172893 1.259370 0.546909 8 6 0 17.203116 1.064741 1.303581 9 1 0 17.855614 0.262336 1.650219 10 1 0 17.665415 1.520814 0.423529 11 16 0 17.248144 2.303500 2.662865 12 6 0 16.074930 3.557199 2.044740 13 1 0 15.067073 3.132754 2.024878 14 1 0 16.108636 4.391504 2.748174 15 1 0 16.363234 3.911848 1.050537 16 6 0 13.592562 -0.153932 1.859467 17 8 0 13.009265 0.924594 1.743879 18 7 0 20.938761 10.674089 0.214784 19 1 0 20.889250 10.712322 -0.798050 20 6 0 20.924910 9.327855 0.780488 21 1 0 19.938520 9.097520 1.192396 22 6 0 21.297942 8.306333 -0.312699 23 1 0 22.276352 8.560377 -0.736889 24 1 0 21.373571 7.307173 0.126322 25 16 0 20.139809 8.241290 -1.727409 26 6 0 21.895827 9.153526 1.962823 27 8 0 21.605931 8.369692 2.868233 28 7 0 21.537080 9.462991 6.057176 29 1 0 20.549566 9.552387 5.845112 30 6 0 21.919293 8.377005 6.948772 31 1 0 22.153584 8.760763 7.948557 32 6 0 20.800753 7.323806 7.029237 33 1 0 20.657727 6.854255 6.051810 34 1 0 21.100942 6.552992 7.744450 35 16 0 19.193364 8.064541 7.537644 36 6 0 23.213801 7.681868 6.480025 37 8 0 24.073182 7.328178 7.292407 38 7 0 23.294409 7.430382 5.147074 39 1 0 22.648836 7.887442 4.499313 40 6 0 24.540716 6.930339 4.578026 41 1 0 24.975206 6.258246 5.323098 42 6 0 24.317416 6.191842 3.242557 43 1 0 24.009174 6.924128 2.494450 44 1 0 25.291019 5.806826 2.908803 45 6 0 23.305444 5.088620 3.283746 46 7 0 23.599577 3.780351 3.645423 47 1 0 24.503920 3.422107 3.912983 48 6 0 22.456764 3.046301 3.557899 49 1 0 22.397345 1.988701 3.766843 50 7 0 21.450671 3.805797 3.167849 51 6 0 21.961728 5.074165 2.995643 52 1 0 21.339659 5.901008 2.692070 53 6 0 25.467153 8.156961 4.408348 54 8 0 25.535450 8.817757 3.368416 55 26 0 19.540765 3.159239 2.869792 56 6 0 20.287263 -0.082775 3.683364 57 6 0 20.401726 2.535431 -0.374533 58 6 0 18.559159 6.339713 1.990901 59 6 0 18.906644 3.852904 6.139751 60 7 0 20.220836 1.555348 1.857757 61 6 0 20.398165 0.273267 2.344772 62 6 0 20.769615 -0.642957 1.259112 63 6 0 20.880425 0.124331 0.134483 64 6 0 20.514375 1.481047 0.526973 65 6 0 21.230463 -0.293088 -1.261160 66 6 0 20.849969 -2.138654 1.378872 67 6 0 19.451751 -2.809003 1.415258 68 6 0 18.607321 -2.580591 0.133451 69 8 0 19.228638 -2.559256 -0.956584 70 8 0 17.340849 -2.476017 0.279794 71 7 0 19.457455 4.235501 1.128698 72 6 0 19.888052 3.802974 -0.102559 73 6 0 19.708874 4.842296 -1.096385 74 6 0 19.146901 5.917793 -0.440279 75 6 0 19.014818 5.516353 0.957149 76 6 0 20.071219 4.692179 -2.546941 77 6 0 18.718430 7.243217 -0.999798 78 6 0 17.649719 7.142367 -2.100476 79 7 0 18.838090 4.782281 3.878629 80 6 0 18.510427 6.008975 3.343156 81 6 0 18.138325 6.936025 4.394467 82 6 0 18.244635 6.239694 5.579755 83 6 0 18.683792 4.893674 5.226067 84 6 0 17.783512 8.376267 4.151186 85 6 0 18.014570 6.705634 6.988288 86 6 0 16.588665 7.204155 7.271181 87 7 0 19.617678 2.104559 4.574601 88 6 0 19.319183 2.564460 5.844087 89 6 0 19.488343 1.497773 6.818982 90 6 0 19.885018 0.382854 6.133532 91 6 0 19.939937 0.791759 4.723653 92 6 0 19.246837 1.644149 8.292181 93 6 0 20.184831 -1.002902 6.619157 94 6 0 19.078367 -2.041565 6.274032 95 6 0 19.651892 -3.341902 5.557202 96 8 0 18.991734 -4.390271 5.756182 97 8 0 20.667125 -3.163393 4.831113 98 1 0 19.838081 2.462172 8.729128 99 1 0 18.190750 1.855520 8.511944 100 1 0 19.511405 0.724537 8.823310 101 1 0 18.578246 8.892551 3.595368 102 1 0 16.862014 8.475167 3.559696 103 1 0 17.638993 8.920555 5.087557 104 1 0 21.020734 4.156955 -2.665142 105 1 0 19.312546 4.117316 -3.097501 106 1 0 20.179394 5.664055 -3.036523 107 1 0 20.342016 -0.313266 -1.901573 108 1 0 21.974478 0.383421 -1.708350 109 1 0 21.627583 -1.309431 -1.273530 110 1 0 18.503638 -2.338024 7.156358 111 1 0 18.361983 -1.615091 5.561101 112 1 0 16.326980 8.068058 6.653614 113 1 0 15.879375 6.399963 7.049365 114 1 0 16.473050 7.486541 8.325185 115 1 0 18.011830 6.579928 -2.965797 116 1 0 16.774782 6.620629 -1.699554 117 1 0 17.335090 8.137079 -2.441386 118 1 0 19.600769 -3.891333 1.532976 119 1 0 18.903894 -2.478115 2.301973 120 1 0 21.100621 -1.372563 6.144180 121 1 0 20.347429 -0.982805 7.705013 122 1 0 21.392610 -2.552138 0.523234 123 1 0 21.386356 -2.421315 2.292966 124 1 0 18.709255 4.058467 7.187117 125 1 0 18.249078 7.346717 1.730421 126 1 0 20.691492 2.323854 -1.398618 127 1 0 20.485266 -1.120008 3.960482 128 1 0 18.210170 5.876969 7.671760 129 1 0 18.307892 7.860995 -0.197716 130 6 0 15.773750 -2.109600 3.538143 131 8 0 15.405742 -1.515901 4.551287 132 6 0 16.363737 -3.510571 3.575138 133 1 0 15.544028 -4.225556 3.735314 134 1 0 16.868758 -3.765725 2.639621 135 1 0 17.060526 -3.621767 4.413968 136 7 0 12.958310 -1.351264 1.784723 137 1 0 13.491400 -2.198258 1.925704 138 1 0 11.953555 -1.376373 1.701059 139 6 0 20.364294 11.714660 0.906378 140 8 0 20.030732 11.617893 2.081079 141 6 0 20.195026 13.008245 0.125493 142 1 0 20.699476 13.815848 0.665235 143 1 0 20.590375 12.958975 -0.893767 144 1 0 19.130263 13.260106 0.084277 145 7 0 23.075200 9.802229 1.880854 146 1 0 23.828156 9.580076 2.535344 147 1 0 23.236060 10.463728 1.136112 148 6 0 22.363121 10.538033 5.863314 149 8 0 23.530677 10.537581 6.249869 150 6 0 21.728734 11.718777 5.149704 151 1 0 21.147037 11.415508 4.273795 152 1 0 21.055599 12.248381 5.836508 153 1 0 22.520110 12.405784 4.843225 154 7 0 26.168550 8.464680 5.530098 155 1 0 25.816333 8.082436 6.406339 156 1 0 26.548946 9.402944 5.566807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334804 0.0153149 0.0138855 Leave Link 202 at Tue Apr 1 12:14:04 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18876.3005028861 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 12:14:04 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75836 LenP2D= 220741. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.39D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1283 1278 1279 1279 1283 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 12:14:07 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 12:14:07 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.003353 -0.033412 0.031481 Rot= 1.000000 -0.000165 -0.000456 -0.000456 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.008395 0.005494 -0.014151 Rot= 1.000000 -0.000211 0.000195 0.000022 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.10D-01 Max alpha theta= 3.151 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 12:14:11 2025, MaxMem= 4026531840 cpu: 55.8 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86208178241 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86208178241 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-03 BMatP= 4.99D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.781 Goal= None Shift= 0.000 GapD= 85.781 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.10D-04 MaxDP=1.10D-02 OVMax= 1.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 E= -5072.86990912756 Delta-E= -0.007827345151 Rises=F Damp=F DIIS: error= 6.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.86990912756 IErMin= 2 ErrMin= 6.08D-04 ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-04 BMatP= 4.99D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 Coeff-Com: 0.727D-01 0.927D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.723D-01 0.928D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=6.35D-03 DE=-7.83D-03 OVMax= 8.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.23D-05 CP: 1.00D+00 9.62D-01 E= -5072.86907614090 Delta-E= 0.000832986665 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.86990912756 IErMin= 2 ErrMin= 6.08D-04 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 4.82D-04 IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 Coeff-Com: -0.381D-01 0.670D+00 0.368D+00 Coeff-En: 0.000D+00 0.709D+00 0.291D+00 Coeff: -0.815D-02 0.701D+00 0.307D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=3.57D-03 DE= 8.33D-04 OVMax= 5.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.89D-06 CP: 1.00D+00 1.02D+00 4.87D-01 E= -5072.87031515940 Delta-E= -0.001239018497 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87031515940 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 4.82D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.248D-01 0.361D+00 0.144D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.248D-01 0.360D+00 0.144D+00 0.521D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=1.17D-03 DE=-1.24D-03 OVMax= 2.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.40D-06 CP: 1.00D+00 1.03D+00 4.22D-01 5.88D-01 E= -5072.87032090174 Delta-E= -0.000005742346 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87032090174 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.144D-01 0.185D+00 0.501D-01 0.495D+00 0.284D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.457D+00 0.543D+00 Coeff: -0.143D-01 0.184D+00 0.500D-01 0.495D+00 0.285D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=1.10D-03 DE=-5.74D-06 OVMax= 1.74D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.49D-06 CP: 1.00D+00 1.03D+00 4.21D-01 7.06D-01 3.88D-01 E= -5072.87034387819 Delta-E= -0.000022976452 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87034387819 IErMin= 6 ErrMin= 8.00D-05 ErrMax= 8.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 3.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.642D-01 0.543D-02 0.288D+00 0.246D+00 0.402D+00 Coeff: -0.571D-02 0.642D-01 0.543D-02 0.288D+00 0.246D+00 0.402D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.38D-04 DE=-2.30D-05 OVMax= 6.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.04D+00 4.19D-01 7.71D-01 4.28D-01 CP: 5.08D-01 E= -5072.87034677839 Delta-E= -0.000002900197 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87034677839 IErMin= 7 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-07 BMatP= 4.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.166D-01-0.414D-02 0.129D+00 0.135D+00 0.295D+00 Coeff-Com: 0.430D+00 Coeff: -0.182D-02 0.166D-01-0.414D-02 0.129D+00 0.135D+00 0.295D+00 Coeff: 0.430D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=9.35D-05 DE=-2.90D-06 OVMax= 5.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.57D-07 CP: 1.00D+00 1.04D+00 4.22D-01 7.62D-01 4.79D-01 CP: 6.39D-01 4.89D-01 E= -5072.87034732386 Delta-E= -0.000000545471 Rises=F Damp=F DIIS: error= 9.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87034732386 IErMin= 8 ErrMin= 9.36D-06 ErrMax= 9.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 5.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.379D-02-0.465D-02 0.270D-01 0.432D-01 0.125D+00 Coeff-Com: 0.329D+00 0.484D+00 Coeff: 0.195D-04-0.379D-02-0.465D-02 0.270D-01 0.432D-01 0.125D+00 Coeff: 0.329D+00 0.484D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=7.67D-05 DE=-5.45D-07 OVMax= 2.21D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 1.00D+00 1.04D+00 4.22D-01 7.75D-01 4.75D-01 CP: 6.44D-01 6.85D-01 6.89D-01 E= -5072.87034747204 Delta-E= -0.000000148179 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87034747204 IErMin= 9 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.588D-02-0.240D-02-0.584D-02 0.482D-02 0.292D-01 Coeff-Com: 0.144D+00 0.323D+00 0.512D+00 Coeff: 0.351D-03-0.588D-02-0.240D-02-0.584D-02 0.482D-02 0.292D-01 Coeff: 0.144D+00 0.323D+00 0.512D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=5.97D-05 DE=-1.48D-07 OVMax= 1.19D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.04D+00 4.23D-01 7.76D-01 4.83D-01 CP: 6.59D-01 7.08D-01 9.07D-01 9.34D-01 E= -5072.87034750563 Delta-E= -0.000000033593 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87034750563 IErMin=10 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.296D-02-0.133D-03-0.133D-01-0.109D-01-0.215D-01 Coeff-Com: -0.764D-02 0.641D-01 0.359D+00 0.633D+00 Coeff: 0.246D-03-0.296D-02-0.133D-03-0.133D-01-0.109D-01-0.215D-01 Coeff: -0.764D-02 0.641D-01 0.359D+00 0.633D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=6.47D-05 DE=-3.36D-08 OVMax= 1.28D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 8.37D-08 CP: 1.00D+00 1.04D+00 4.23D-01 7.78D-01 4.85D-01 CP: 6.74D-01 7.49D-01 1.01D+00 1.32D+00 1.05D+00 E= -5072.87034752619 Delta-E= -0.000000020558 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87034752619 IErMin=11 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 5.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05 0.954D-03 0.114D-02-0.631D-02-0.991D-02-0.299D-01 Coeff-Com: -0.789D-01-0.120D+00-0.305D-02 0.460D+00 0.786D+00 Coeff: -0.135D-05 0.954D-03 0.114D-02-0.631D-02-0.991D-02-0.299D-01 Coeff: -0.789D-01-0.120D+00-0.305D-02 0.460D+00 0.786D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=7.10D-05 DE=-2.06D-08 OVMax= 1.40D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.43D-08 CP: 1.00D+00 1.04D+00 4.23D-01 7.80D-01 4.89D-01 CP: 6.84D-01 7.89D-01 1.15D+00 1.61D+00 1.63D+00 CP: 1.03D+00 E= -5072.87034753880 Delta-E= -0.000000012613 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87034753880 IErMin=12 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.226D-02 0.109D-02 0.403D-03-0.397D-02-0.166D-01 Coeff-Com: -0.668D-01-0.134D+00-0.163D+00 0.117D+00 0.692D+00 0.572D+00 Coeff: -0.116D-03 0.226D-02 0.109D-02 0.403D-03-0.397D-02-0.166D-01 Coeff: -0.668D-01-0.134D+00-0.163D+00 0.117D+00 0.692D+00 0.572D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=4.67D-05 DE=-1.26D-08 OVMax= 9.21D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.04D+00 4.23D-01 7.80D-01 4.91D-01 CP: 6.91D-01 8.08D-01 1.23D+00 1.85D+00 1.90D+00 CP: 1.55D+00 7.22D-01 E= -5072.87034754429 Delta-E= -0.000000005490 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87034754429 IErMin=13 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-04 0.147D-02 0.480D-03 0.228D-02-0.177D-03-0.351D-02 Coeff-Com: -0.280D-01-0.670D-01-0.128D+00-0.598D-01 0.292D+00 0.456D+00 Coeff-Com: 0.535D+00 Coeff: -0.894D-04 0.147D-02 0.480D-03 0.228D-02-0.177D-03-0.351D-02 Coeff: -0.280D-01-0.670D-01-0.128D+00-0.598D-01 0.292D+00 0.456D+00 Coeff: 0.535D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=2.10D-05 DE=-5.49D-09 OVMax= 4.12D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.04D+00 4.23D-01 7.81D-01 4.91D-01 CP: 6.94D-01 8.18D-01 1.26D+00 1.94D+00 2.06D+00 CP: 1.69D+00 1.05D+00 6.87D-01 E= -5072.87034754399 Delta-E= 0.000000000306 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.87034754429 IErMin=14 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 4.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04 0.443D-03 0.388D-04 0.155D-02 0.891D-03 0.205D-02 Coeff-Com: -0.223D-02-0.112D-01-0.483D-01-0.755D-01 0.249D-01 0.177D+00 Coeff-Com: 0.393D+00 0.537D+00 Coeff: -0.331D-04 0.443D-03 0.388D-04 0.155D-02 0.891D-03 0.205D-02 Coeff: -0.223D-02-0.112D-01-0.483D-01-0.755D-01 0.249D-01 0.177D+00 Coeff: 0.393D+00 0.537D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=6.91D-06 DE= 3.06D-10 OVMax= 1.31D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.62D-09 CP: 1.00D+00 1.04D+00 4.23D-01 7.81D-01 4.91D-01 CP: 6.94D-01 8.20D-01 1.28D+00 1.97D+00 2.11D+00 CP: 1.76D+00 1.08D+00 9.20D-01 7.20D-01 E= -5072.87034754379 Delta-E= 0.000000000196 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -5072.87034754429 IErMin=15 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-05-0.333D-04-0.862D-04 0.540D-03 0.619D-03 0.220D-02 Coeff-Com: 0.472D-02 0.768D-02-0.432D-02-0.391D-01-0.503D-01 0.182D-01 Coeff-Com: 0.157D+00 0.376D+00 0.527D+00 Coeff: -0.277D-05-0.333D-04-0.862D-04 0.540D-03 0.619D-03 0.220D-02 Coeff: 0.472D-02 0.768D-02-0.432D-02-0.391D-01-0.503D-01 0.182D-01 Coeff: 0.157D+00 0.376D+00 0.527D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.81D-09 MaxDP=2.13D-06 DE= 1.96D-10 OVMax= 3.62D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.15D-09 CP: 1.00D+00 1.04D+00 4.23D-01 7.81D-01 4.91D-01 CP: 6.95D-01 8.21D-01 1.28D+00 1.98D+00 2.12D+00 CP: 1.79D+00 1.13D+00 9.42D-01 8.86D-01 7.96D-01 E= -5072.87034754430 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87034754430 IErMin=16 ErrMin= 4.03D-08 ErrMax= 4.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-05-0.962D-04-0.594D-04 0.641D-04 0.201D-03 0.962D-03 Coeff-Com: 0.318D-02 0.657D-02 0.570D-02-0.101D-01-0.344D-01-0.204D-01 Coeff-Com: 0.283D-01 0.128D+00 0.310D+00 0.582D+00 Coeff: 0.397D-05-0.962D-04-0.594D-04 0.641D-04 0.201D-03 0.962D-03 Coeff: 0.318D-02 0.657D-02 0.570D-02-0.101D-01-0.344D-01-0.204D-01 Coeff: 0.283D-01 0.128D+00 0.310D+00 0.582D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=7.83D-07 DE=-5.13D-10 OVMax= 1.77D-06 SCF Done: E(RB3LYP) = -5072.87034754 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0158 KE= 4.993973795496D+03 PE=-4.973825787167D+04 EE= 2.079511322574D+04 Leave Link 502 at Tue Apr 1 12:20:40 2025, MaxMem= 4026531840 cpu: 6995.1 elap: 389.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 12:20:40 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75836 LenP2D= 220741. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 12:20:41 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 12:20:41 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 12:22:02 2025, MaxMem= 4026531840 cpu: 1449.0 elap: 80.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.07841060D+01 1.48320893D+00-1.31673570D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000533337 0.001036473 0.000919471 2 1 0.002416642 -0.002692333 -0.000297729 3 6 0.001016948 0.000735270 0.000120770 4 1 0.000102465 0.001503436 -0.000620802 5 6 -0.001922473 0.000917772 0.001206493 6 1 -0.001079997 -0.001132843 0.000277274 7 1 0.000667647 0.001095762 0.000223838 8 6 0.000324200 0.000352286 -0.000501705 9 1 0.001054343 0.000095681 -0.000846114 10 1 0.000652703 -0.000837561 -0.000182896 11 16 -0.001597016 -0.001500339 0.002649649 12 6 0.000238861 -0.001012004 -0.001353504 13 1 -0.000120529 0.000058937 -0.000486156 14 1 0.000433642 0.000178722 -0.000152468 15 1 0.000055383 0.000298224 0.000058901 16 6 0.000185316 -0.000468172 0.000165782 17 8 0.000349011 -0.000488462 0.000077770 18 7 0.000551298 0.001629772 0.001215789 19 1 -0.000633682 -0.000376811 0.000030201 20 6 -0.000520178 0.000111694 0.001299779 21 1 -0.000196549 -0.000252563 -0.000649408 22 6 0.000512769 -0.001063114 0.000163724 23 1 0.000137620 -0.000253428 0.000363180 24 1 -0.001343782 -0.000040065 -0.000014166 25 16 0.001677408 0.002978979 -0.001242142 26 6 -0.000821188 -0.000956560 -0.001803257 27 8 0.001790675 0.000060971 0.001786577 28 7 0.001301860 0.002863890 0.001440686 29 1 0.000109649 -0.001247440 -0.000953890 30 6 0.000415286 -0.001954473 -0.000580612 31 1 -0.000052732 0.000561491 -0.000252188 32 6 0.000066193 0.000590464 0.000173934 33 1 -0.000678360 0.000000564 0.000121824 34 1 0.000219178 -0.000145900 -0.000155581 35 16 0.001232938 0.000791564 0.001791465 36 6 -0.001905362 -0.000292804 -0.000490073 37 8 0.000487509 0.000645529 -0.000040464 38 7 0.002279887 0.002533793 0.000922436 39 1 -0.002751012 -0.001260498 0.000046495 40 6 0.000223480 -0.000521862 -0.001364060 41 1 -0.000128506 -0.000422980 -0.000262843 42 6 -0.000852337 -0.000619924 0.000888773 43 1 0.000040981 0.000603161 -0.000788818 44 1 -0.000035275 0.000596282 -0.000185083 45 6 -0.000774175 -0.000003500 -0.000250687 46 7 0.000322550 0.000393717 0.000130133 47 1 -0.000037726 -0.000230243 -0.000023357 48 6 -0.000161324 -0.000693346 0.000087118 49 1 -0.000265941 0.000091119 0.000131699 50 7 0.000271455 -0.000328910 0.000256375 51 6 0.001532197 0.000454314 0.000113708 52 1 -0.000695174 -0.000305849 -0.000058511 53 6 0.000089203 0.000185066 -0.000474347 54 8 -0.001825689 -0.000627527 -0.000169520 55 26 -0.001973684 0.003007574 -0.003169645 56 6 -0.000713029 0.001129093 0.004421498 57 6 0.001235696 -0.003759961 0.001568687 58 6 0.001149757 -0.001238929 -0.001799228 59 6 -0.000643776 0.001895668 0.000093671 60 7 0.001316033 -0.006457192 0.006318774 61 6 0.001094112 0.005756987 -0.005712307 62 6 -0.001041265 -0.002185358 0.000691783 63 6 0.000343783 0.001021643 0.001364421 64 6 0.000441484 0.002770807 -0.006449428 65 6 0.000457248 -0.000222145 -0.000191142 66 6 -0.000424478 -0.001930505 0.002140470 67 6 -0.000219174 0.002983034 -0.000044870 68 6 0.000577680 0.000164508 -0.006668235 69 8 -0.002774594 -0.000401628 0.003779109 70 8 0.001484218 0.000766420 0.000557530 71 7 0.001483447 -0.003990209 -0.001482607 72 6 -0.002405670 0.005858596 0.002317710 73 6 0.000610964 -0.002087595 -0.000013727 74 6 0.000537459 0.000073781 -0.000519354 75 6 -0.000369865 0.004416839 0.000206956 76 6 -0.000577979 0.000672214 0.000051370 77 6 -0.001895623 -0.004563030 0.001689929 78 6 0.000597023 0.001644336 -0.000572635 79 7 0.000166639 0.001187606 -0.004525546 80 6 -0.000296124 -0.000910987 0.005240425 81 6 0.000393878 -0.000253276 -0.002269114 82 6 0.000379523 -0.000088562 0.000264919 83 6 -0.000287777 -0.000085529 0.003826048 84 6 -0.000162277 -0.000323735 0.000800042 85 6 -0.002316577 -0.001724383 -0.003069075 86 6 0.000631330 0.001041513 0.001178474 87 7 -0.002585344 0.005080116 0.006034807 88 6 0.001905323 -0.003398234 -0.008110821 89 6 0.001385400 -0.000791535 0.003261651 90 6 -0.000534445 0.002543115 -0.001706983 91 6 0.003757209 -0.007484806 -0.001721487 92 6 0.000022952 -0.000098408 -0.000106936 93 6 -0.005442272 0.000650544 -0.000301715 94 6 0.006174959 -0.006940206 -0.005403479 95 6 -0.007395685 0.002453624 0.005682341 96 8 0.001494895 0.002061498 -0.001115648 97 8 0.004089336 0.000959076 -0.000989023 98 1 -0.000225365 0.000100044 0.000159531 99 1 0.000040679 0.000151292 0.000274077 100 1 -0.000087545 -0.000007624 -0.000054860 101 1 -0.000093745 -0.000144769 0.000047898 102 1 -0.000018378 0.000213165 0.000038716 103 1 -0.000062452 0.000176601 -0.000067142 104 1 -0.000078971 -0.000019831 -0.000029807 105 1 0.000199161 -0.000078123 -0.000192834 106 1 0.000155423 -0.000128169 -0.000170079 107 1 0.000005271 -0.000410221 -0.000116762 108 1 -0.000320060 0.000273433 -0.000019915 109 1 -0.000541309 0.000000888 0.000016564 110 1 -0.000080895 0.000296497 0.000649911 111 1 -0.001212310 0.001438066 0.001639269 112 1 -0.000096559 -0.000241073 -0.000223507 113 1 0.000054973 -0.000095032 -0.000251287 114 1 -0.000141331 -0.000016876 -0.000114376 115 1 -0.000189006 -0.000252782 0.000264265 116 1 0.000085318 -0.000278802 0.000081078 117 1 -0.000030864 -0.000153611 0.000002976 118 1 0.000119522 0.000126057 0.000861929 119 1 0.000393475 -0.000133622 0.000195027 120 1 0.000675455 -0.000214264 0.000190447 121 1 0.001153554 0.000231266 -0.000197666 122 1 0.000224125 0.001269397 -0.000468590 123 1 -0.000797392 -0.000715363 0.000363746 124 1 0.000199407 -0.000267135 -0.000014571 125 1 -0.000473093 -0.000244605 0.000561371 126 1 -0.000715238 0.000356315 -0.000096669 127 1 -0.000442359 -0.000598435 -0.000483601 128 1 0.000322583 0.000409745 0.000273032 129 1 0.000045767 0.000301762 -0.000126446 130 6 0.000531175 -0.000642649 -0.000176185 131 8 -0.002345691 -0.000229632 -0.000429191 132 6 0.000665196 0.000267582 0.000736933 133 1 0.000010747 0.000135933 0.000173237 134 1 -0.000675493 0.000081425 -0.000115765 135 1 -0.000018613 -0.000501487 -0.000635038 136 7 -0.001672517 -0.001468890 -0.000690748 137 1 0.000871165 0.000350966 -0.000013497 138 1 0.000188655 0.000509793 0.000175195 139 6 0.000111097 -0.001917840 0.000192808 140 8 0.000974175 0.000462084 0.000212429 141 6 -0.000163410 0.000849379 -0.000499824 142 1 0.000011615 -0.000099701 0.000007244 143 1 -0.000076348 0.000129656 -0.000088665 144 1 -0.000004753 -0.000126904 -0.000089532 145 7 0.001217261 0.000864086 0.001670357 146 1 0.000868788 0.000671109 -0.002583648 147 1 0.000672430 -0.000338344 -0.000053951 148 6 -0.001216974 -0.001838844 0.000474107 149 8 0.000002111 0.000161495 0.000131366 150 6 0.000070869 0.000563377 -0.000349632 151 1 -0.000176811 0.000155457 -0.000264841 152 1 -0.000109681 -0.000124830 -0.000196612 153 1 -0.000085418 -0.000049536 -0.000098787 154 7 0.002167241 -0.000580363 0.001099001 155 1 -0.000683873 0.000230340 0.000526308 156 1 -0.000698453 0.000304344 -0.000115865 ------------------------------------------------------------------- Cartesian Forces: Max 0.008110821 RMS 0.001673746 Leave Link 716 at Tue Apr 1 12:22:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025821730 RMS 0.001823958 Search for a local minimum. Step number 6 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18240D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 5 4 6 DE= -2.74D-03 DEPred=-5.88D-03 R= 4.66D-01 Trust test= 4.66D-01 RLast= 1.69D-01 DXMaxT set to 6.31D-02 ITU= 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00221 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.00238 Eigenvalues --- 0.00242 0.00244 0.00259 0.00267 0.00268 Eigenvalues --- 0.00298 0.00309 0.00326 0.00334 0.00362 Eigenvalues --- 0.00393 0.00457 0.00511 0.00534 0.00541 Eigenvalues --- 0.00732 0.00770 0.00771 0.00775 0.00783 Eigenvalues --- 0.00789 0.00795 0.00890 0.00935 0.00948 Eigenvalues --- 0.00951 0.00975 0.01054 0.01074 0.01108 Eigenvalues --- 0.01114 0.01127 0.01175 0.01193 0.01231 Eigenvalues --- 0.01244 0.01325 0.01347 0.01357 0.01369 Eigenvalues --- 0.01391 0.01412 0.01424 0.01465 0.01514 Eigenvalues --- 0.01535 0.01591 0.01606 0.01609 0.01649 Eigenvalues --- 0.01671 0.01707 0.01755 0.01767 0.01776 Eigenvalues --- 0.01865 0.01917 0.01931 0.01943 0.01944 Eigenvalues --- 0.01956 0.01971 0.01988 0.01997 0.02029 Eigenvalues --- 0.02041 0.02057 0.02061 0.02074 0.02074 Eigenvalues --- 0.02119 0.02153 0.02166 0.02187 0.02230 Eigenvalues --- 0.02234 0.02279 0.02290 0.02309 0.02367 Eigenvalues --- 0.02376 0.02437 0.02451 0.02496 0.02860 Eigenvalues --- 0.03139 0.03224 0.03322 0.03644 0.03708 Eigenvalues --- 0.03808 0.03870 0.03891 0.03905 0.04010 Eigenvalues --- 0.04024 0.04218 0.04238 0.04359 0.04462 Eigenvalues --- 0.04495 0.04597 0.04719 0.04871 0.04997 Eigenvalues --- 0.05067 0.05092 0.05135 0.05211 0.05254 Eigenvalues --- 0.05272 0.05332 0.05367 0.05371 0.05457 Eigenvalues --- 0.05503 0.05544 0.05569 0.05656 0.05667 Eigenvalues --- 0.05674 0.05788 0.05889 0.06200 0.06230 Eigenvalues --- 0.06262 0.06418 0.06434 0.06867 0.06936 Eigenvalues --- 0.07034 0.07043 0.07074 0.07076 0.07094 Eigenvalues --- 0.07115 0.07136 0.07187 0.07197 0.07202 Eigenvalues --- 0.07336 0.07449 0.07460 0.07527 0.07542 Eigenvalues --- 0.07638 0.07805 0.08216 0.08605 0.09196 Eigenvalues --- 0.09265 0.09474 0.09494 0.09733 0.09871 Eigenvalues --- 0.09965 0.10016 0.10731 0.11053 0.11250 Eigenvalues --- 0.11364 0.11654 0.12172 0.12221 0.12517 Eigenvalues --- 0.12721 0.12831 0.12921 0.12963 0.13193 Eigenvalues --- 0.13327 0.13535 0.14034 0.14498 0.14764 Eigenvalues --- 0.14870 0.15013 0.15358 0.15407 0.15911 Eigenvalues --- 0.15968 0.15977 0.15988 0.15994 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16043 0.16108 0.16202 0.16529 Eigenvalues --- 0.16846 0.17289 0.17399 0.17688 0.17980 Eigenvalues --- 0.18613 0.18801 0.18864 0.18951 0.19020 Eigenvalues --- 0.19131 0.19422 0.20058 0.20160 0.20269 Eigenvalues --- 0.20775 0.21046 0.21245 0.21947 0.22006 Eigenvalues --- 0.22141 0.22233 0.22330 0.22384 0.22439 Eigenvalues --- 0.22690 0.22812 0.22905 0.22972 0.23040 Eigenvalues --- 0.23572 0.23633 0.23661 0.23706 0.23747 Eigenvalues --- 0.23756 0.23895 0.23988 0.24109 0.24142 Eigenvalues --- 0.24229 0.24644 0.24837 0.24870 0.24909 Eigenvalues --- 0.24913 0.24934 0.24938 0.24948 0.24954 Eigenvalues --- 0.24957 0.24958 0.24964 0.24973 0.24980 Eigenvalues --- 0.24986 0.24988 0.24995 0.24995 0.24998 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25771 0.26853 0.27472 0.27936 0.27978 Eigenvalues --- 0.28197 0.28281 0.28328 0.28431 0.28489 Eigenvalues --- 0.28644 0.28671 0.28691 0.28729 0.29524 Eigenvalues --- 0.30439 0.30594 0.30649 0.31359 0.31639 Eigenvalues --- 0.31962 0.32333 0.32424 0.32504 0.32540 Eigenvalues --- 0.32577 0.32609 0.32962 0.33020 0.33532 Eigenvalues --- 0.33701 0.33865 0.33886 0.33891 0.33912 Eigenvalues --- 0.33926 0.33934 0.33951 0.33958 0.33962 Eigenvalues --- 0.33966 0.33968 0.33993 0.34046 0.34115 Eigenvalues --- 0.34127 0.34144 0.34170 0.34175 0.34182 Eigenvalues --- 0.34210 0.34226 0.34240 0.34261 0.34266 Eigenvalues --- 0.34280 0.34282 0.34327 0.34328 0.34336 Eigenvalues --- 0.34348 0.34363 0.34369 0.34374 0.34377 Eigenvalues --- 0.34405 0.34411 0.34414 0.34423 0.34428 Eigenvalues --- 0.34430 0.34450 0.34455 0.34476 0.34499 Eigenvalues --- 0.34522 0.34539 0.34565 0.34610 0.34621 Eigenvalues --- 0.34649 0.34656 0.34667 0.34684 0.34694 Eigenvalues --- 0.34737 0.34905 0.35463 0.35579 0.35601 Eigenvalues --- 0.35658 0.35742 0.36140 0.36295 0.36627 Eigenvalues --- 0.36799 0.37270 0.37415 0.37456 0.37545 Eigenvalues --- 0.38345 0.38632 0.39575 0.39683 0.41706 Eigenvalues --- 0.41936 0.41981 0.42397 0.43223 0.43690 Eigenvalues --- 0.43984 0.44648 0.44733 0.45203 0.45260 Eigenvalues --- 0.45378 0.45495 0.45941 0.45996 0.46042 Eigenvalues --- 0.46078 0.46231 0.47605 0.47822 0.48494 Eigenvalues --- 0.48628 0.48758 0.48995 0.49087 0.49182 Eigenvalues --- 0.49318 0.50095 0.51097 0.51407 0.52059 Eigenvalues --- 0.52199 0.52377 0.53148 0.54011 0.54315 Eigenvalues --- 0.56282 0.58523 0.73435 0.78602 0.81746 Eigenvalues --- 0.83762 0.86219 0.88772 0.89490 0.90806 Eigenvalues --- 0.91384 0.91636 0.92233 0.93001 1.50525 Eigenvalues --- 4.66260 32.67503 RFO step: Lambda=-2.19618721D-02 EMin= 2.08006929D-03 Quartic linear search produced a step of -0.17633. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.129 Iteration 1 RMS(Cart)= 0.05263964 RMS(Int)= 0.00040855 Iteration 2 RMS(Cart)= 0.00145729 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000274 ITry= 1 IFail=0 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96762 0.00262 -0.00268 0.00892 0.00625 1.97386 R2 2.75028 0.00241 0.00007 0.00004 0.00011 2.75039 R3 2.60653 -0.00029 0.00009 -0.00059 -0.00050 2.60603 R4 2.07404 0.00021 -0.00017 0.00057 0.00040 2.07444 R5 2.91914 -0.00010 -0.00037 0.00065 0.00028 2.91943 R6 2.91191 0.00004 0.00025 -0.00081 -0.00056 2.91135 R7 2.07450 0.00035 -0.00009 0.00034 0.00025 2.07474 R8 2.06717 0.00029 -0.00028 0.00094 0.00067 2.06784 R9 2.88392 0.00123 0.00007 0.00156 0.00163 2.88556 R10 2.06125 0.00029 0.00012 -0.00032 -0.00020 2.06105 R11 2.06682 0.00007 0.00009 -0.00026 -0.00017 2.06666 R12 3.47638 0.00123 0.00081 -0.00072 0.00009 3.47647 R13 3.44857 -0.00006 0.00008 -0.00027 -0.00019 3.44838 R14 4.64089 0.00133 -0.00190 0.00755 0.00565 4.64654 R15 2.06692 0.00010 -0.00008 0.00025 0.00018 2.06710 R16 2.06320 0.00005 -0.00009 0.00029 0.00020 2.06340 R17 2.06779 0.00006 -0.00006 0.00021 0.00015 2.06794 R18 2.32737 -0.00060 -0.00028 0.00085 0.00057 2.32794 R19 2.56437 0.00085 -0.00057 0.00194 0.00137 2.56574 R20 1.91763 -0.00001 -0.00006 0.00019 0.00013 1.91775 R21 2.75962 0.00013 -0.00061 0.00191 0.00131 2.76093 R22 2.59870 -0.00102 0.00062 -0.00216 -0.00154 2.59717 R23 2.06637 -0.00001 0.00004 -0.00014 -0.00010 2.06627 R24 2.91393 0.00001 -0.00002 0.00008 0.00006 2.91399 R25 2.90980 0.00156 0.00021 -0.00055 -0.00035 2.90946 R26 2.07161 -0.00008 -0.00009 0.00026 0.00017 2.07178 R27 2.06731 -0.00006 -0.00007 0.00020 0.00013 2.06744 R28 3.45717 0.00283 0.00066 -0.00133 -0.00067 3.45650 R29 3.55845 0.00487 -0.00082 0.00486 0.00404 3.56249 R30 2.32843 0.00085 0.00071 -0.00221 -0.00150 2.32693 R31 2.54830 0.00305 -0.00066 0.00260 0.00193 2.55023 R32 1.91614 -0.00002 -0.00014 0.00043 0.00029 1.91643 R33 2.75174 0.00028 0.00008 -0.00020 -0.00012 2.75163 R34 2.58806 -0.00176 0.00077 -0.00275 -0.00197 2.58608 R35 2.07159 -0.00004 -0.00005 0.00014 0.00009 2.07167 R36 2.90725 -0.00189 -0.00032 0.00045 0.00013 2.90738 R37 2.91452 -0.00220 0.00009 -0.00063 -0.00053 2.91399 R38 2.06690 -0.00002 -0.00005 0.00014 0.00009 2.06699 R39 2.06646 0.00006 0.00004 -0.00011 -0.00006 2.06640 R40 3.47980 -0.00205 0.00007 -0.00058 -0.00051 3.47929 R41 3.55448 0.00012 -0.00152 0.00454 0.00302 3.55750 R42 2.33257 0.00013 -0.00052 0.00168 0.00116 2.33372 R43 2.56787 -0.00076 0.00036 -0.00121 -0.00085 2.56703 R44 1.93202 0.00114 -0.00000 0.00028 0.00028 1.93230 R45 2.75611 0.00013 0.00003 0.00027 0.00030 2.75641 R46 2.06631 0.00003 0.00000 -0.00000 0.00000 2.06631 R47 2.91454 -0.00057 -0.00024 0.00081 0.00057 2.91512 R48 2.92247 -0.00105 -0.00002 -0.00030 -0.00032 2.92215 R49 2.06225 0.00093 -0.00006 0.00046 0.00040 2.06265 R50 2.07658 -0.00018 -0.00016 0.00042 0.00026 2.07684 R51 2.83010 -0.00050 -0.00021 0.00034 0.00013 2.83023 R52 2.62454 0.00120 -0.00029 0.00114 0.00085 2.62539 R53 2.59711 -0.00285 -0.00038 0.00053 0.00015 2.59726 R54 1.90643 0.00004 0.00018 -0.00056 -0.00038 1.90605 R55 2.57205 0.00172 -0.00047 0.00182 0.00135 2.57340 R56 2.04030 -0.00005 -0.00012 0.00034 0.00023 2.04052 R57 2.49358 -0.00003 0.00056 -0.00175 -0.00119 2.49239 R58 2.60453 -0.00141 0.00024 -0.00122 -0.00098 2.60355 R59 3.85181 -0.00106 -0.00019 -0.00060 -0.00079 3.85101 R60 2.03775 0.00018 -0.00015 0.00046 0.00031 2.03806 R61 2.33194 -0.00029 0.00001 -0.00011 -0.00010 2.33184 R62 2.56681 0.00164 -0.00057 0.00211 0.00154 2.56835 R63 3.80731 -0.00002 -0.00198 0.00496 0.00298 3.81028 R64 3.87126 -0.00056 -0.00006 0.00022 0.00016 3.87142 R65 3.84770 0.00056 -0.00048 0.00170 0.00121 3.84891 R66 3.79108 0.00083 -0.00124 0.00484 0.00360 3.79467 R67 2.62590 0.00259 -0.00220 0.00745 0.00525 2.63115 R68 2.65077 -0.00272 0.00282 -0.00954 -0.00672 2.64405 R69 2.06305 0.00037 -0.00036 0.00119 0.00083 2.06388 R70 2.63013 -0.00174 0.00293 -0.00933 -0.00639 2.62374 R71 2.63513 0.00226 -0.00251 0.00854 0.00603 2.64117 R72 2.05058 -0.00017 -0.00007 0.00016 0.00010 2.05067 R73 2.64169 -0.00078 0.00233 -0.00731 -0.00498 2.63671 R74 2.63232 0.00036 -0.00254 0.00825 0.00571 2.63804 R75 2.05108 -0.00023 -0.00028 0.00079 0.00051 2.05159 R76 2.65080 -0.00105 0.00119 -0.00418 -0.00299 2.64781 R77 2.61691 0.00160 -0.00163 0.00521 0.00358 2.62049 R78 2.05120 -0.00010 -0.00027 0.00079 0.00052 2.05172 R79 2.61327 -0.00555 0.00217 -0.00769 -0.00553 2.60774 R80 2.57909 0.00388 -0.00218 0.00735 0.00518 2.58427 R81 2.77481 -0.00201 -0.00012 -0.00080 -0.00092 2.77389 R82 2.58126 0.00042 -0.00019 0.00099 0.00080 2.58206 R83 2.83957 -0.00214 -0.00064 0.00148 0.00084 2.84041 R84 2.75714 -0.00028 0.00038 -0.00075 -0.00037 2.75677 R85 2.83118 0.00030 -0.00009 0.00035 0.00026 2.83144 R86 2.06998 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-0.02001 0.00085 -0.00012 0.00071 0.00060 -0.01941 D358 -0.00313 0.00103 0.00027 0.00024 0.00051 -0.00262 D359 3.09363 0.00079 0.00008 0.00093 0.00101 3.09464 D360 0.00118 0.00017 -0.00002 0.00116 0.00115 0.00232 D361 3.11342 0.00028 -0.00012 0.00128 0.00116 3.11459 D362 -3.09183 0.00036 0.00020 0.00034 0.00054 -3.09129 D363 0.02041 0.00046 0.00009 0.00046 0.00056 0.02097 D364 -0.94700 0.00015 -0.00000 -0.00018 -0.00019 -0.94719 D365 1.13813 0.00011 0.00018 -0.00061 -0.00044 1.13769 D366 -3.03557 0.00018 0.00007 -0.00031 -0.00024 -3.03580 D367 2.13849 -0.00010 -0.00025 0.00075 0.00050 2.13899 D368 -2.05956 -0.00015 -0.00007 0.00031 0.00024 -2.05932 D369 0.04993 -0.00007 -0.00018 0.00062 0.00044 0.05037 D370 -3.13176 -0.00030 -0.00011 -0.00274 -0.00285 -3.13461 D371 0.00112 -0.00136 -0.00024 -0.00227 -0.00250 -0.00138 D372 0.03710 -0.00034 -0.00000 -0.00289 -0.00288 0.03422 D373 -3.11320 -0.00139 -0.00013 -0.00241 -0.00254 -3.11573 D374 -1.09642 0.00252 0.00133 -0.00225 -0.00092 -1.09734 D375 1.06030 0.00093 0.00093 -0.00172 -0.00079 1.05951 D376 -3.12613 0.00171 0.00069 -0.00037 0.00032 -3.12581 D377 2.01118 0.00260 0.00120 -0.00207 -0.00087 2.01031 D378 -2.11528 0.00101 0.00079 -0.00154 -0.00075 -2.11603 D379 -0.01853 0.00179 0.00055 -0.00019 0.00036 -0.01817 D380 1.14571 -0.00056 -0.00094 0.00253 0.00159 1.14730 D381 -3.05076 -0.00086 -0.00053 0.00121 0.00069 -3.05007 D382 -0.96881 -0.00079 -0.00062 0.00151 0.00089 -0.96792 D383 -1.07200 0.00094 0.00005 0.00040 0.00045 -1.07154 D384 1.01472 0.00064 0.00046 -0.00091 -0.00045 1.01427 D385 3.09667 0.00071 0.00037 -0.00061 -0.00025 3.09642 D386 3.09867 0.00022 0.00005 -0.00025 -0.00020 3.09847 D387 -1.09780 -0.00009 0.00047 -0.00157 -0.00110 -1.09890 D388 0.98415 -0.00001 0.00037 -0.00127 -0.00090 0.98325 D389 0.00462 0.00058 0.00060 0.00076 0.00135 0.00597 D390 3.13652 0.00035 0.00079 0.00092 0.00170 3.13822 D391 -3.11278 0.00091 0.00094 0.00060 0.00153 -3.11125 D392 0.01911 0.00067 0.00113 0.00076 0.00189 0.02100 D393 0.00153 -0.00129 -0.00091 -0.00237 -0.00328 -0.00175 D394 3.14072 -0.00049 -0.00145 -0.00140 -0.00285 3.13786 D395 3.11864 -0.00158 -0.00127 -0.00215 -0.00343 3.11521 D396 -0.02536 -0.00078 -0.00182 -0.00118 -0.00300 -0.02836 D397 3.12627 -0.00052 0.00025 0.00001 0.00025 3.12652 D398 -0.00680 -0.00043 -0.00035 -0.00023 -0.00060 -0.00740 D399 -0.00559 -0.00030 0.00005 -0.00017 -0.00012 -0.00571 D400 -3.13866 -0.00021 -0.00055 -0.00040 -0.00096 -3.13963 D401 -0.00938 -0.00021 -0.00108 -0.00056 -0.00165 -0.01103 D402 -3.12424 -0.00037 -0.00157 -0.00219 -0.00377 -3.12800 D403 3.12329 -0.00030 -0.00045 -0.00031 -0.00076 3.12252 D404 0.00843 -0.00046 -0.00093 -0.00194 -0.00288 0.00555 D405 -0.97150 -0.00001 0.00030 0.00034 0.00064 -0.97086 D406 1.12655 -0.00009 0.00039 0.00007 0.00046 1.12701 D407 -3.06997 -0.00010 0.00044 -0.00007 0.00037 -3.06960 D408 2.18045 0.00011 -0.00043 0.00005 -0.00039 2.18006 D409 -2.00469 0.00002 -0.00034 -0.00023 -0.00057 -2.00526 D410 0.08198 0.00001 -0.00029 -0.00037 -0.00066 0.08132 D411 -3.12167 0.00139 0.00138 0.00197 0.00334 -3.11833 D412 0.02226 0.00061 0.00191 0.00102 0.00292 0.02518 D413 -0.00464 0.00155 0.00180 0.00349 0.00528 0.00064 D414 3.13929 0.00078 0.00233 0.00254 0.00486 -3.13903 D415 1.84327 0.00162 -0.00198 0.00757 0.00559 1.84886 D416 -2.37373 0.00089 0.00010 0.00371 0.00381 -2.36992 D417 -0.30488 -0.00040 0.00066 -0.00037 0.00029 -0.30459 D418 -1.26717 0.00139 -0.00254 0.00570 0.00315 -1.26403 D419 0.79901 0.00066 -0.00046 0.00183 0.00137 0.80038 D420 2.86785 -0.00063 0.00010 -0.00225 -0.00215 2.86571 D421 2.24263 -0.00048 0.00301 -0.00347 -0.00046 2.24217 D422 -1.87677 -0.00053 0.00185 -0.00306 -0.00122 -1.87798 D423 0.19543 -0.00129 0.00345 -0.00731 -0.00387 0.19157 D424 0.13721 0.00007 0.00111 -0.00041 0.00070 0.13791 D425 2.30100 0.00002 -0.00005 -0.00001 -0.00005 2.30094 D426 -1.90999 -0.00074 0.00155 -0.00425 -0.00270 -1.91269 D427 -1.89452 0.00072 0.00088 0.00222 0.00310 -1.89142 D428 0.26927 0.00067 -0.00028 0.00262 0.00234 0.27161 D429 2.34147 -0.00009 0.00131 -0.00162 -0.00031 2.34116 D430 2.64002 0.00059 -0.00335 0.00488 0.00153 2.64155 D431 -0.54939 0.00131 -0.00168 0.00682 0.00514 -0.54425 D432 0.45036 0.00062 -0.00184 0.00326 0.00141 0.45177 D433 -2.73905 0.00134 -0.00017 0.00519 0.00502 -2.73403 D434 -1.54178 -0.00019 -0.00124 0.00060 -0.00065 -1.54243 D435 1.55200 0.00053 0.00043 0.00253 0.00296 1.55496 D436 -1.75876 0.00039 0.00019 0.00138 0.00157 -1.75719 D437 0.32761 -0.00015 0.00066 -0.00041 0.00025 0.32786 D438 2.47416 0.00019 0.00081 0.00006 0.00086 2.47502 D439 1.31963 -0.00053 0.00019 -0.00240 -0.00221 1.31742 D440 -2.87719 -0.00106 0.00067 -0.00420 -0.00353 -2.88072 D441 -0.73064 -0.00073 0.00081 -0.00373 -0.00291 -0.73356 D442 -2.15986 0.00011 0.00003 0.00032 0.00035 -2.15950 D443 -0.03657 0.00017 -0.00002 0.00049 0.00047 -0.03610 D444 2.08761 0.00010 0.00010 0.00015 0.00024 2.08785 D445 0.96038 -0.00019 0.00003 -0.00052 -0.00049 0.95989 D446 3.08367 -0.00013 -0.00002 -0.00035 -0.00037 3.08329 D447 -1.07533 -0.00020 0.00009 -0.00069 -0.00060 -1.07594 D448 -0.79196 0.00004 0.00056 -0.00064 -0.00008 -0.79204 D449 1.30603 -0.00003 0.00036 -0.00039 -0.00003 1.30601 D450 -2.91148 0.00008 0.00022 0.00007 0.00029 -2.91119 D451 2.35575 -0.00011 0.00024 -0.00061 -0.00036 2.35539 D452 -1.82944 -0.00018 0.00004 -0.00035 -0.00031 -1.82975 D453 0.23623 -0.00007 -0.00010 0.00011 0.00001 0.23624 Item Value Threshold Converged? Maximum Force 0.025822 0.002500 NO RMS Force 0.001824 0.001667 NO Maximum Displacement 0.426624 0.010000 NO RMS Displacement 0.053451 0.006667 NO Predicted change in Energy=-2.893921D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 12:22:02 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.591136 -1.606156 2.263716 2 1 0 16.226913 -1.980776 1.524473 3 6 0 15.096086 -0.249590 2.082126 4 1 0 15.232307 0.283151 3.032219 5 6 0 15.842032 0.475859 0.940202 6 1 0 16.043729 -0.243013 0.135254 7 1 0 15.181655 1.250961 0.539572 8 6 0 17.203213 1.057283 1.315397 9 1 0 17.856120 0.257002 1.665828 10 1 0 17.668621 1.512191 0.436492 11 16 0 17.243968 2.299603 2.671627 12 6 0 16.075210 3.550704 2.040236 13 1 0 15.066684 3.127832 2.016066 14 1 0 16.106762 4.388637 2.739614 15 1 0 16.369687 3.900372 1.045993 16 6 0 13.580299 -0.168905 1.818695 17 8 0 12.991164 0.905565 1.692226 18 7 0 21.011364 10.666865 0.139633 19 1 0 20.909141 10.690567 -0.869759 20 6 0 21.005586 9.327202 0.722597 21 1 0 20.037830 9.116462 1.185855 22 6 0 21.310463 8.291823 -0.378702 23 1 0 22.273194 8.530220 -0.845896 24 1 0 21.390440 7.293007 0.060504 25 16 0 20.096559 8.243078 -1.746061 26 6 0 22.035882 9.152629 1.853277 27 8 0 21.787437 8.384585 2.783132 28 7 0 21.496905 9.458730 6.090251 29 1 0 20.508198 9.537952 5.878964 30 6 0 21.888986 8.375322 6.980598 31 1 0 22.121841 8.760381 7.980270 32 6 0 20.777470 7.314703 7.062223 33 1 0 20.633693 6.844983 6.084933 34 1 0 21.083774 6.544651 7.775611 35 16 0 19.167407 8.045725 7.575224 36 6 0 23.187867 7.690909 6.509105 37 8 0 24.052149 7.344744 7.320460 38 7 0 23.268722 7.441650 5.176208 39 1 0 22.617305 7.893721 4.530567 40 6 0 24.517858 6.951611 4.604257 41 1 0 24.957166 6.279862 5.346809 42 6 0 24.298828 6.216295 3.265978 43 1 0 23.987456 6.949969 2.520221 44 1 0 25.274950 5.837964 2.931484 45 6 0 23.292051 5.108056 3.301974 46 7 0 23.592134 3.799276 3.658606 47 1 0 24.497491 3.443492 3.925255 48 6 0 22.451579 3.060816 3.567648 49 1 0 22.394932 2.002179 3.772694 50 7 0 21.443176 3.817652 3.180534 51 6 0 21.948511 5.088369 3.012974 52 1 0 21.321087 5.912497 2.712474 53 6 0 25.436099 8.185016 4.440863 54 8 0 25.501134 8.853645 3.405802 55 26 0 19.536157 3.164256 2.881774 56 6 0 20.300914 -0.078374 3.686068 57 6 0 20.391146 2.550415 -0.366315 58 6 0 18.542173 6.345583 2.014756 59 6 0 18.907666 3.842208 6.155200 60 7 0 20.222263 1.564465 1.864201 61 6 0 20.404174 0.284097 2.345705 62 6 0 20.768204 -0.629882 1.256305 63 6 0 20.876964 0.140751 0.133249 64 6 0 20.511726 1.496418 0.529382 65 6 0 21.219542 -0.275210 -1.264827 66 6 0 20.838761 -2.126764 1.372981 67 6 0 19.437430 -2.788825 1.408537 68 6 0 18.589781 -2.556095 0.126523 69 8 0 19.209680 -2.539384 -0.963620 70 8 0 17.324201 -2.442924 0.285126 71 7 0 19.445849 4.246297 1.144517 72 6 0 19.872875 3.818218 -0.087957 73 6 0 19.683107 4.856121 -1.078528 74 6 0 19.123753 5.931509 -0.417534 75 6 0 18.998683 5.529383 0.979264 76 6 0 20.036063 4.707989 -2.532115 77 6 0 18.688613 7.254569 -0.975040 78 6 0 17.597654 7.151541 -2.053236 79 7 0 18.827944 4.781247 3.897724 80 6 0 18.494944 6.008108 3.368515 81 6 0 18.119093 6.926661 4.422544 82 6 0 18.229137 6.224654 5.606226 83 6 0 18.675783 4.884629 5.248095 84 6 0 17.756171 8.366744 4.187020 85 6 0 17.995804 6.682328 7.016218 86 6 0 16.567625 7.172241 7.301898 87 7 0 19.624950 2.104451 4.585068 88 6 0 19.329152 2.556302 5.852315 89 6 0 19.510499 1.486942 6.824470 90 6 0 19.912860 0.376605 6.135095 91 6 0 19.956542 0.789197 4.728379 92 6 0 19.274634 1.628000 8.299407 93 6 0 20.229376 -1.008116 6.616911 94 6 0 19.143193 -2.067733 6.278059 95 6 0 19.737564 -3.354879 5.562336 96 8 0 19.105931 -4.422831 5.756634 97 8 0 20.751703 -3.156546 4.835266 98 1 0 19.861522 2.449557 8.736502 99 1 0 18.217974 1.831063 8.525448 100 1 0 19.548561 0.708698 8.826650 101 1 0 18.547741 8.890568 3.633509 102 1 0 16.833887 8.464764 3.596245 103 1 0 17.608962 8.905880 5.126300 104 1 0 20.986094 4.174954 -2.656820 105 1 0 19.275695 4.131449 -3.078945 106 1 0 20.138997 5.680388 -3.022375 107 1 0 20.327860 -0.293881 -1.900702 108 1 0 21.962194 0.401611 -1.714755 109 1 0 21.614727 -1.292211 -1.280380 110 1 0 18.577869 -2.375174 7.163266 111 1 0 18.416317 -1.651018 5.570133 112 1 0 16.301538 8.037755 6.688338 113 1 0 15.863378 6.364985 7.075282 114 1 0 16.449440 7.448824 8.357486 115 1 0 17.940100 6.582096 -2.922003 116 1 0 16.729912 6.635122 -1.630491 117 1 0 17.278961 8.145242 -2.394435 118 1 0 19.580556 -3.872224 1.525946 119 1 0 18.894425 -2.455247 2.297067 120 1 0 21.147977 -1.364297 6.136173 121 1 0 20.398628 -0.985073 7.702260 122 1 0 21.378010 -2.541639 0.515629 123 1 0 21.373002 -2.414151 2.287065 124 1 0 18.712492 4.041552 7.204468 125 1 0 18.226287 7.352266 1.758924 126 1 0 20.675298 2.342685 -1.392813 127 1 0 20.502623 -1.116622 3.958408 128 1 0 18.196429 5.851593 7.695602 129 1 0 18.295696 7.878372 -0.168805 130 6 0 15.717068 -2.126636 3.534554 131 8 0 15.321652 -1.537933 4.540781 132 6 0 16.302270 -3.529696 3.579876 133 1 0 15.476086 -4.242867 3.714519 134 1 0 16.829827 -3.780652 2.655776 135 1 0 16.977462 -3.649643 4.435388 136 7 0 12.954045 -1.370390 1.731093 137 1 0 13.491573 -2.213109 1.882004 138 1 0 11.951366 -1.401735 1.628764 139 6 0 20.492249 11.727854 0.842263 140 8 0 20.219610 11.659707 2.034388 141 6 0 20.304272 13.011168 0.047468 142 1 0 20.850531 13.818664 0.545114 143 1 0 20.644097 12.937122 -0.990236 144 1 0 19.243278 13.281492 0.057713 145 7 0 23.218251 9.784152 1.697067 146 1 0 24.003984 9.558233 2.309585 147 1 0 23.346041 10.433090 0.935256 148 6 0 22.311465 10.540845 5.894541 149 8 0 23.479930 10.554373 6.279465 150 6 0 21.663988 11.714063 5.179510 151 1 0 21.084824 11.403569 4.304572 152 1 0 20.985865 12.237696 5.866077 153 1 0 22.447839 12.408807 4.870966 154 7 0 26.134584 8.491065 5.565870 155 1 0 25.781833 8.101547 6.438971 156 1 0 26.506667 9.432341 5.608233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332708 0.0152832 0.0138246 Leave Link 202 at Tue Apr 1 12:22:02 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18844.3031428153 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 12:22:02 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75711 LenP2D= 220239. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.39D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1278 1285 1298 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 12:22:06 2025, MaxMem= 4026531840 cpu: 61.7 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 12:22:06 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.007796 0.001277 -0.025835 Rot= 1.000000 0.000012 0.000371 -0.000025 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98999660813 Leave Link 401 at Tue Apr 1 12:22:17 2025, MaxMem= 4026531840 cpu: 189.1 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.85857307096 DIIS: error= 1.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.85857307096 IErMin= 1 ErrMin= 1.75D-03 ErrMax= 1.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-03 BMatP= 7.59D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.832 Goal= None Shift= 0.000 GapD= 0.832 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.29D-04 MaxDP=1.44D-02 OVMax= 1.72D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -5072.87158869826 Delta-E= -0.013015627301 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87158869826 IErMin= 2 ErrMin= 3.21D-04 ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 7.59D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: -0.257D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.257D-01 0.103D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=4.39D-03 DE=-1.30D-02 OVMax= 1.05D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 1.03D+00 E= -5072.87118385305 Delta-E= 0.000404845203 Rises=F Damp=F DIIS: error= 8.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87158869826 IErMin= 2 ErrMin= 3.21D-04 ErrMax= 8.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 2.42D-04 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.433D-01 0.685D+00 0.359D+00 Coeff-En: 0.000D+00 0.702D+00 0.298D+00 Coeff: -0.112D-01 0.697D+00 0.314D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=2.84D-03 DE= 4.05D-04 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.05D+00 3.99D-01 E= -5072.87186659961 Delta-E= -0.000682746559 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87186659961 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.253D-01 0.333D+00 0.190D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.253D-01 0.332D+00 0.190D+00 0.503D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.24D-06 MaxDP=8.54D-04 DE=-6.83D-04 OVMax= 3.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.06D+00 4.44D-01 4.69D-01 E= -5072.87187820626 Delta-E= -0.000011606651 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87187820626 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 2.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.127D-01 0.148D+00 0.911D-01 0.426D+00 0.347D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.417D+00 0.583D+00 Coeff: -0.127D-01 0.148D+00 0.909D-01 0.426D+00 0.348D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=8.16D-04 DE=-1.16D-05 OVMax= 1.96D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 1.00D+00 1.06D+00 4.26D-01 6.36D-01 5.23D-01 E= -5072.87189529044 Delta-E= -0.000017084174 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87189529044 IErMin= 6 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.588D-02 0.608D-01 0.406D-01 0.277D+00 0.316D+00 0.311D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.192D+00 0.808D+00 Coeff: -0.588D-02 0.607D-01 0.406D-01 0.277D+00 0.316D+00 0.312D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=5.26D-04 DE=-1.71D-05 OVMax= 8.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.06D+00 4.20D-01 6.95D-01 5.54D-01 CP: 5.31D-01 E= -5072.87189953467 Delta-E= -0.000004244233 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87189953467 IErMin= 7 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 7.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.657D-02 0.700D-02 0.107D+00 0.169D+00 0.279D+00 Coeff-Com: 0.432D+00 Coeff: -0.119D-02 0.657D-02 0.700D-02 0.107D+00 0.169D+00 0.279D+00 Coeff: 0.432D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.67D-04 DE=-4.24D-06 OVMax= 5.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.86D-07 CP: 1.00D+00 1.06D+00 4.30D-01 6.85D-01 6.31D-01 CP: 6.39D-01 6.49D-01 E= -5072.87190078536 Delta-E= -0.000001250686 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87190078536 IErMin= 8 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.106D-01-0.501D-02 0.844D-02 0.431D-01 0.124D+00 Coeff-Com: 0.305D+00 0.534D+00 Coeff: 0.578D-03-0.106D-01-0.501D-02 0.844D-02 0.431D-01 0.124D+00 Coeff: 0.305D+00 0.534D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=1.62D-04 DE=-1.25D-06 OVMax= 3.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.38D-07 CP: 1.00D+00 1.06D+00 4.30D-01 7.02D-01 6.44D-01 CP: 7.08D-01 8.54D-01 1.01D+00 E= -5072.87190112779 Delta-E= -0.000000342432 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87190112779 IErMin= 9 ErrMin= 7.82D-06 ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.863D-02-0.512D-02-0.245D-01-0.195D-01 0.205D-02 Coeff-Com: 0.709D-01 0.336D+00 0.648D+00 Coeff: 0.681D-03-0.863D-02-0.512D-02-0.245D-01-0.195D-01 0.205D-02 Coeff: 0.709D-01 0.336D+00 0.648D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=1.76D-04 DE=-3.42D-07 OVMax= 2.88D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.06D+00 4.31D-01 7.07D-01 6.68D-01 CP: 7.65D-01 9.72D-01 1.40D+00 1.05D+00 E= -5072.87190130850 Delta-E= -0.000000180713 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87190130850 IErMin=10 ErrMin= 5.37D-06 ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 4.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.144D-02-0.152D-02-0.245D-01-0.392D-01-0.646D-01 Coeff-Com: -0.105D+00-0.105D-01 0.532D+00 0.714D+00 Coeff: 0.262D-03-0.144D-02-0.152D-02-0.245D-01-0.392D-01-0.646D-01 Coeff: -0.105D+00-0.105D-01 0.532D+00 0.714D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=1.93D-04 DE=-1.81D-07 OVMax= 3.12D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.06D+00 4.32D-01 7.12D-01 6.88D-01 CP: 8.26D-01 1.11D+00 1.73D+00 1.65D+00 8.93D-01 E= -5072.87190143511 Delta-E= -0.000000126602 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87190143511 IErMin=11 ErrMin= 2.88D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.434D-02 0.185D-02-0.741D-02-0.246D-01-0.613D-01 Coeff-Com: -0.142D+00-0.220D+00 0.994D-01 0.675D+00 0.674D+00 Coeff: -0.185D-03 0.434D-02 0.185D-02-0.741D-02-0.246D-01-0.613D-01 Coeff: -0.142D+00-0.220D+00 0.994D-01 0.675D+00 0.674D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=1.76D-04 DE=-1.27D-07 OVMax= 2.70D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.06D+00 4.32D-01 7.20D-01 7.04D-01 CP: 8.69D-01 1.23D+00 2.06D+00 2.02D+00 1.49D+00 CP: 7.24D-01 E= -5072.87190149216 Delta-E= -0.000000057051 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87190149216 IErMin=12 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.377D-02 0.181D-02 0.394D-03-0.955D-02-0.313D-01 Coeff-Com: -0.844D-01-0.169D+00-0.552D-01 0.346D+00 0.524D+00 0.473D+00 Coeff: -0.208D-03 0.377D-02 0.181D-02 0.394D-03-0.955D-02-0.313D-01 Coeff: -0.844D-01-0.169D+00-0.552D-01 0.346D+00 0.524D+00 0.473D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=5.94D-05 DE=-5.71D-08 OVMax= 8.54D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.58D-08 CP: 1.00D+00 1.06D+00 4.32D-01 7.21D-01 7.09D-01 CP: 8.85D-01 1.26D+00 2.17D+00 2.17D+00 1.57D+00 CP: 1.04D+00 5.88D-01 E= -5072.87190150380 Delta-E= -0.000000011649 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87190150380 IErMin=13 ErrMin= 6.04D-07 ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 4.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.160D-02 0.810D-03 0.226D-02-0.449D-03-0.649D-02 Coeff-Com: -0.235D-01-0.646D-01-0.662D-01 0.731D-01 0.203D+00 0.342D+00 Coeff-Com: 0.539D+00 Coeff: -0.103D-03 0.160D-02 0.810D-03 0.226D-02-0.449D-03-0.649D-02 Coeff: -0.235D-01-0.646D-01-0.662D-01 0.731D-01 0.203D+00 0.342D+00 Coeff: 0.539D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=2.32D-05 DE=-1.16D-08 OVMax= 3.46D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 1.06D+00 4.32D-01 7.22D-01 7.11D-01 CP: 8.90D-01 1.27D+00 2.20D+00 2.23D+00 1.64D+00 CP: 1.06D+00 7.91D-01 7.81D-01 E= -5072.87190150441 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87190150441 IErMin=14 ErrMin= 2.49D-07 ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04 0.999D-04 0.710D-04 0.127D-02 0.183D-02 0.308D-02 Coeff-Com: 0.471D-02-0.152D-02-0.283D-01-0.329D-01 0.519D-02 0.103D+00 Coeff-Com: 0.331D+00 0.612D+00 Coeff: -0.152D-04 0.999D-04 0.710D-04 0.127D-02 0.183D-02 0.308D-02 Coeff: 0.471D-02-0.152D-02-0.283D-01-0.329D-01 0.519D-02 0.103D+00 Coeff: 0.331D+00 0.612D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=1.07D-05 DE=-6.08D-10 OVMax= 1.58D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.06D+00 4.32D-01 7.22D-01 7.12D-01 CP: 8.91D-01 1.28D+00 2.21D+00 2.24D+00 1.66D+00 CP: 1.10D+00 8.30D-01 9.88D-01 9.48D-01 E= -5072.87190150503 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87190150503 IErMin=15 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.262D-03-0.118D-03 0.348D-03 0.122D-02 0.336D-02 Coeff-Com: 0.772D-02 0.122D-01-0.477D-02-0.356D-01-0.384D-01-0.245D-02 Coeff-Com: 0.102D+00 0.395D+00 0.560D+00 Coeff: 0.106D-04-0.262D-03-0.118D-03 0.348D-03 0.122D-02 0.336D-02 Coeff: 0.772D-02 0.122D-01-0.477D-02-0.356D-01-0.384D-01-0.245D-02 Coeff: 0.102D+00 0.395D+00 0.560D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.44D-06 DE=-6.22D-10 OVMax= 7.72D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 1.00D+00 1.06D+00 4.32D-01 7.22D-01 7.12D-01 CP: 8.91D-01 1.28D+00 2.22D+00 2.25D+00 1.67D+00 CP: 1.11D+00 8.64D-01 1.05D+00 1.20D+00 1.09D+00 E= -5072.87190150570 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87190150570 IErMin=16 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.188D-03-0.928D-04-0.285D-03-0.282D-04 0.714D-03 Coeff-Com: 0.247D-02 0.735D-02 0.834D-02-0.652D-02-0.237D-01-0.421D-01 Coeff-Com: -0.754D-01-0.226D-01 0.312D+00 0.840D+00 Coeff: 0.121D-04-0.188D-03-0.928D-04-0.285D-03-0.282D-04 0.714D-03 Coeff: 0.247D-02 0.735D-02 0.834D-02-0.652D-02-0.237D-01-0.421D-01 Coeff: -0.754D-01-0.226D-01 0.312D+00 0.840D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=5.74D-06 DE=-6.69D-10 OVMax= 7.81D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.98D-09 CP: 1.00D+00 1.06D+00 4.32D-01 7.22D-01 7.12D-01 CP: 8.92D-01 1.28D+00 2.22D+00 2.25D+00 1.67D+00 CP: 1.12D+00 8.89D-01 1.15D+00 1.42D+00 1.60D+00 CP: 1.34D+00 E= -5072.87190150480 Delta-E= 0.000000000902 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.87190150570 IErMin=17 ErrMin= 9.37D-08 ErrMax= 9.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-05 0.144D-04 0.162D-06-0.417D-03-0.730D-03-0.136D-02 Coeff-Com: -0.256D-02-0.144D-02 0.887D-02 0.151D-01 0.440D-02-0.298D-01 Coeff-Com: -0.113D+00-0.238D+00-0.790D-01 0.616D+00 0.822D+00 Coeff: 0.283D-05 0.144D-04 0.162D-06-0.417D-03-0.730D-03-0.136D-02 Coeff: -0.256D-02-0.144D-02 0.887D-02 0.151D-01 0.440D-02-0.298D-01 Coeff: -0.113D+00-0.238D+00-0.790D-01 0.616D+00 0.822D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.29D-06 DE= 9.02D-10 OVMax= 7.12D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.65D-09 CP: 1.00D+00 1.06D+00 4.32D-01 7.22D-01 7.12D-01 CP: 8.92D-01 1.28D+00 2.22D+00 2.25D+00 1.68D+00 CP: 1.13D+00 9.13D-01 1.22D+00 1.65D+00 2.05D+00 CP: 1.96D+00 1.20D+00 E= -5072.87190150522 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.87190150570 IErMin=18 ErrMin= 3.72D-08 ErrMax= 3.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 6.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-05 0.695D-04 0.295D-04-0.154D-03-0.407D-03-0.105D-02 Coeff-Com: -0.231D-02-0.325D-02 0.247D-02 0.109D-01 0.107D-01-0.395D-02 Coeff-Com: -0.417D-01-0.137D+00-0.150D+00 0.800D-01 0.506D+00 0.730D+00 Coeff: -0.211D-05 0.695D-04 0.295D-04-0.154D-03-0.407D-03-0.105D-02 Coeff: -0.231D-02-0.325D-02 0.247D-02 0.109D-01 0.107D-01-0.395D-02 Coeff: -0.417D-01-0.137D+00-0.150D+00 0.800D-01 0.506D+00 0.730D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.62D-09 MaxDP=2.49D-06 DE=-4.15D-10 OVMax= 3.34D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.27D-09 CP: 1.00D+00 1.06D+00 4.32D-01 7.22D-01 7.12D-01 CP: 8.92D-01 1.28D+00 2.22D+00 2.25D+00 1.68D+00 CP: 1.13D+00 9.22D-01 1.25D+00 1.74D+00 2.28D+00 CP: 2.28D+00 1.55D+00 9.59D-01 E= -5072.87190150471 Delta-E= 0.000000000506 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -5072.87190150570 IErMin=19 ErrMin= 1.54D-08 ErrMax= 1.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-05 0.416D-04 0.180D-04-0.247D-04-0.131D-03-0.424D-03 Coeff-Com: -0.103D-02-0.181D-02 0.139D-05 0.421D-02 0.616D-02 0.280D-02 Coeff-Com: -0.630D-02-0.457D-01-0.810D-01-0.604D-01 0.178D+00 0.467D+00 Coeff-Com: 0.539D+00 Coeff: -0.185D-05 0.416D-04 0.180D-04-0.247D-04-0.131D-03-0.424D-03 Coeff: -0.103D-02-0.181D-02 0.139D-05 0.421D-02 0.616D-02 0.280D-02 Coeff: -0.630D-02-0.457D-01-0.810D-01-0.604D-01 0.178D+00 0.467D+00 Coeff: 0.539D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.47D-09 MaxDP=5.65D-07 DE= 5.06D-10 OVMax= 7.90D-07 SCF Done: E(RB3LYP) = -5072.87190150 A.U. after 19 cycles NFock= 19 Conv=0.15D-08 -V/T= 2.0158 KE= 4.993940068689D+03 PE=-4.967403422671D+04 EE= 2.076291911370D+04 Leave Link 502 at Tue Apr 1 12:29:48 2025, MaxMem= 4026531840 cpu: 8115.4 elap: 451.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 12:29:49 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75711 LenP2D= 220239. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 12:29:49 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 12:29:49 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 12:31:09 2025, MaxMem= 4026531840 cpu: 1435.7 elap: 79.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.09051585D+01 1.38797881D+00-1.32673372D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001091437 0.000111032 0.001095150 2 1 0.001342781 -0.001538733 0.000588726 3 6 0.001298839 0.001403096 0.000499013 4 1 0.000224543 0.001337345 -0.000633128 5 6 -0.002142531 0.001081289 0.000725725 6 1 -0.000965410 -0.000793854 0.000186337 7 1 0.000647533 0.000855698 0.000269033 8 6 0.000248293 -0.000274628 -0.000222643 9 1 0.000950885 -0.000085135 -0.000844625 10 1 0.000692233 -0.000811528 -0.000206303 11 16 -0.001979236 -0.001547779 0.002492618 12 6 0.000242154 -0.000735963 -0.001091949 13 1 -0.000032042 0.000088613 -0.000445809 14 1 0.000270653 0.000175147 -0.000219818 15 1 0.000084296 0.000198710 0.000098153 16 6 -0.001298874 -0.000695406 -0.000147370 17 8 0.001238766 -0.000720109 0.000274791 18 7 0.000585087 0.000901021 0.000927166 19 1 -0.000693889 -0.000176992 0.000081136 20 6 -0.000603619 0.000563473 0.001120727 21 1 -0.000375348 -0.000434045 -0.000443670 22 6 0.000840723 -0.000809638 0.000029925 23 1 0.000240608 -0.000512052 0.000412474 24 1 -0.001488220 0.000072758 0.000112417 25 16 0.001059429 0.002577062 -0.000862219 26 6 0.001035352 0.000245754 -0.001504693 27 8 -0.000581188 -0.000271205 0.001755663 28 7 0.000378342 0.001274792 0.001005114 29 1 0.000216804 -0.000943768 -0.000625509 30 6 0.000442603 -0.001879347 -0.000544734 31 1 -0.000059824 0.000516484 -0.000289473 32 6 0.000227980 0.000744178 0.000360526 33 1 -0.000522468 0.000007904 0.000114661 34 1 0.000241690 -0.000138584 -0.000143121 35 16 0.000920847 0.000370057 0.001472629 36 6 -0.001244885 -0.000545215 -0.000411033 37 8 0.000011229 0.000680467 -0.000250303 38 7 0.000803597 0.002489214 0.001287226 39 1 -0.000060530 -0.000984013 -0.000081389 40 6 -0.000204518 -0.000340647 -0.001846315 41 1 -0.000143878 -0.000444358 -0.000240956 42 6 -0.000238752 -0.000173253 0.000173990 43 1 -0.000144051 -0.000005247 -0.000017980 44 1 -0.000020115 0.000271261 0.000083386 45 6 -0.000535991 0.000018460 -0.000213349 46 7 -0.000635863 0.000396126 -0.000045011 47 1 0.000129851 -0.000222699 0.000014838 48 6 0.000671601 -0.000917810 0.000311919 49 1 -0.000068705 0.000185684 0.000135231 50 7 -0.000225140 -0.000434297 0.000097762 51 6 0.001340524 0.000985788 0.000222015 52 1 -0.000265988 -0.000263427 -0.000222225 53 6 -0.000529393 0.000871370 -0.000711536 54 8 -0.000063526 -0.001241214 -0.000314447 55 26 -0.001540477 0.002756329 -0.002993375 56 6 -0.000457924 0.000370893 0.001455065 57 6 0.000311011 -0.000389868 0.000792308 58 6 0.000582960 -0.000489907 0.001494382 59 6 -0.000203838 0.000168445 0.000917010 60 7 0.001485163 -0.004707781 0.005079124 61 6 0.000623648 0.004326168 -0.004195284 62 6 -0.001051563 -0.002319179 0.000389782 63 6 0.000243627 0.000392103 0.001315611 64 6 0.000182801 0.000753506 -0.003470735 65 6 0.000497037 0.000022465 -0.000175988 66 6 0.000250781 -0.001650611 0.001715806 67 6 -0.000460392 0.002656159 -0.000479176 68 6 0.001241544 0.000075194 -0.003482098 69 8 -0.004288294 -0.000202402 0.003632514 70 8 0.002980804 0.000223326 -0.001784707 71 7 0.001069492 -0.002831685 -0.000289375 72 6 -0.002058869 0.003690896 0.002062677 73 6 0.000636339 -0.000721405 -0.000740570 74 6 0.000890630 -0.000524474 -0.001522803 75 6 0.000856741 0.001253522 -0.001136058 76 6 -0.000540950 0.000762557 -0.000102217 77 6 -0.001644143 -0.003785155 0.001289413 78 6 0.000359609 0.001503676 -0.000662609 79 7 0.000512297 0.000058740 -0.003613950 80 6 0.000035974 -0.001089746 0.002698819 81 6 0.000010239 0.000358272 -0.000386436 82 6 0.000035526 0.001629261 -0.000284722 83 6 -0.000322830 -0.000054523 0.001120528 84 6 -0.000333970 -0.000354318 0.001102451 85 6 -0.002162668 -0.001134597 -0.002428239 86 6 0.000505247 0.000929883 0.001142144 87 7 -0.001929954 0.002094770 0.003176381 88 6 0.001291323 -0.002134471 -0.005190735 89 6 0.001171774 -0.000235982 0.003966071 90 6 -0.001521151 0.002060997 -0.000735779 91 6 0.003132165 -0.004293759 -0.001820901 92 6 0.000034059 -0.000009491 0.000028955 93 6 -0.003914742 0.001058996 0.000391067 94 6 0.004544257 -0.006312671 -0.004755833 95 6 -0.004945470 -0.001301069 0.002710676 96 8 0.000886078 0.005096346 -0.000322664 97 8 0.002288410 0.001787687 0.000053961 98 1 -0.000275517 -0.000103977 0.000008818 99 1 0.000162608 0.000085891 0.000143489 100 1 -0.000109622 0.000106504 -0.000073982 101 1 -0.000026863 -0.000109667 -0.000150593 102 1 0.000145930 0.000133878 0.000067442 103 1 0.000020599 0.000015214 -0.000187657 104 1 -0.000117549 0.000007301 -0.000018241 105 1 0.000198734 -0.000033681 0.000002866 106 1 0.000043297 -0.000327907 0.000011239 107 1 -0.000020497 -0.000318879 -0.000176875 108 1 -0.000474123 0.000022680 0.000036781 109 1 -0.000370895 0.000008991 0.000013524 110 1 -0.000076509 0.000479869 0.000528601 111 1 -0.001452475 0.001023568 0.001235280 112 1 -0.000113820 -0.000266580 -0.000184087 113 1 -0.000079656 -0.000034731 -0.000211663 114 1 -0.000025702 -0.000108706 -0.000336866 115 1 -0.000134626 -0.000288533 0.000256747 116 1 -0.000049781 -0.000246086 -0.000008892 117 1 0.000052294 -0.000325927 0.000126900 118 1 0.000161923 0.000226454 0.000759921 119 1 -0.000216810 -0.000055358 0.000247029 120 1 0.000661041 -0.000066525 0.000385694 121 1 0.001094817 0.000133740 -0.000515361 122 1 0.000365335 0.001232444 -0.000290038 123 1 -0.000726719 -0.000846965 0.000134041 124 1 0.000242731 -0.000340927 -0.000222302 125 1 -0.000328439 -0.000255802 0.000541330 126 1 -0.000699579 0.000468713 -0.000058309 127 1 -0.000056118 -0.000310658 -0.000630783 128 1 0.000238934 0.000402564 0.000292923 129 1 0.000407446 0.000494040 -0.000053996 130 6 -0.000024971 0.000476161 0.000018825 131 8 -0.001846123 -0.000803466 -0.000839262 132 6 0.000801609 -0.000281868 0.001096820 133 1 0.000178844 0.000194175 0.000052573 134 1 -0.000369501 -0.000112330 0.000004021 135 1 0.000361430 0.000221401 -0.001123420 136 7 -0.001099566 -0.001118545 -0.000609850 137 1 0.000483096 0.000383198 -0.000161756 138 1 0.000093426 0.000522896 0.000152729 139 6 -0.000060015 -0.001085434 0.000559889 140 8 0.000706171 0.000045417 -0.000184509 141 6 -0.000118889 0.000714667 -0.000489434 142 1 -0.000008375 -0.000130308 0.000003116 143 1 -0.000087852 0.000147857 -0.000049917 144 1 0.000000245 -0.000122989 -0.000086644 145 7 0.000870665 0.000428961 -0.000471970 146 1 0.000012887 0.000077190 0.001215565 147 1 -0.000030047 -0.000231470 -0.000253803 148 6 0.000703748 -0.000066605 0.000046444 149 8 -0.001241854 -0.000280740 0.000269031 150 6 -0.000083707 0.000329125 -0.000069757 151 1 0.000368756 0.000171113 -0.000543559 152 1 -0.000068344 -0.000089037 -0.000051148 153 1 -0.000233761 -0.000199319 -0.000191557 154 7 0.002014178 -0.000701390 0.000296746 155 1 -0.000672778 0.000349798 0.000459695 156 1 -0.000726658 0.000391672 -0.000051082 ------------------------------------------------------------------- Cartesian Forces: Max 0.006312671 RMS 0.001251754 Leave Link 716 at Tue Apr 1 12:31:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008042634 RMS 0.001139429 Search for a local minimum. Step number 7 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11394D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 DE= -1.55D-03 DEPred=-2.89D-03 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.0607D-01 3.0170D-01 Trust test= 5.37D-01 RLast= 1.01D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00225 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00238 0.00240 Eigenvalues --- 0.00243 0.00255 0.00259 0.00268 0.00270 Eigenvalues --- 0.00297 0.00310 0.00327 0.00336 0.00382 Eigenvalues --- 0.00439 0.00498 0.00530 0.00534 0.00542 Eigenvalues --- 0.00751 0.00770 0.00775 0.00778 0.00783 Eigenvalues --- 0.00795 0.00824 0.00935 0.00948 0.00951 Eigenvalues --- 0.00973 0.01013 0.01056 0.01070 0.01114 Eigenvalues --- 0.01116 0.01129 0.01188 0.01202 0.01227 Eigenvalues --- 0.01244 0.01330 0.01356 0.01367 0.01383 Eigenvalues --- 0.01411 0.01422 0.01439 0.01465 0.01518 Eigenvalues --- 0.01568 0.01600 0.01609 0.01610 0.01659 Eigenvalues --- 0.01673 0.01743 0.01763 0.01768 0.01848 Eigenvalues --- 0.01867 0.01921 0.01935 0.01942 0.01949 Eigenvalues --- 0.01968 0.01981 0.01988 0.02015 0.02028 Eigenvalues --- 0.02052 0.02060 0.02070 0.02072 0.02117 Eigenvalues --- 0.02150 0.02153 0.02187 0.02203 0.02230 Eigenvalues --- 0.02255 0.02270 0.02290 0.02309 0.02368 Eigenvalues --- 0.02406 0.02442 0.02495 0.02519 0.02865 Eigenvalues --- 0.03145 0.03225 0.03323 0.03664 0.03798 Eigenvalues --- 0.03828 0.03855 0.03911 0.03974 0.03999 Eigenvalues --- 0.04122 0.04216 0.04289 0.04436 0.04485 Eigenvalues --- 0.04588 0.04693 0.04849 0.04895 0.05060 Eigenvalues --- 0.05078 0.05118 0.05128 0.05181 0.05259 Eigenvalues --- 0.05280 0.05363 0.05365 0.05374 0.05442 Eigenvalues --- 0.05481 0.05540 0.05655 0.05673 0.05677 Eigenvalues --- 0.05707 0.05813 0.06067 0.06191 0.06239 Eigenvalues --- 0.06290 0.06414 0.06496 0.06867 0.06942 Eigenvalues --- 0.07030 0.07039 0.07067 0.07068 0.07085 Eigenvalues --- 0.07117 0.07164 0.07182 0.07196 0.07201 Eigenvalues --- 0.07344 0.07456 0.07458 0.07528 0.07564 Eigenvalues --- 0.07705 0.07961 0.08281 0.08692 0.09249 Eigenvalues --- 0.09393 0.09501 0.09570 0.09729 0.09930 Eigenvalues --- 0.10032 0.10591 0.11063 0.11105 0.11232 Eigenvalues --- 0.11634 0.12034 0.12129 0.12230 0.12446 Eigenvalues --- 0.12711 0.12827 0.12960 0.12994 0.13278 Eigenvalues --- 0.13412 0.13643 0.14112 0.14514 0.14790 Eigenvalues --- 0.14886 0.15037 0.15367 0.15416 0.15912 Eigenvalues --- 0.15971 0.15987 0.15990 0.15995 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16014 0.16054 0.16172 0.16350 0.16549 Eigenvalues --- 0.16916 0.17312 0.17417 0.17767 0.17974 Eigenvalues --- 0.18614 0.18848 0.18928 0.19005 0.19119 Eigenvalues --- 0.19409 0.19437 0.20161 0.20225 0.20290 Eigenvalues --- 0.20736 0.21039 0.21255 0.21951 0.22016 Eigenvalues --- 0.22142 0.22246 0.22373 0.22412 0.22601 Eigenvalues --- 0.22807 0.22877 0.22925 0.22970 0.23330 Eigenvalues --- 0.23572 0.23655 0.23689 0.23729 0.23752 Eigenvalues --- 0.23804 0.23979 0.24059 0.24126 0.24229 Eigenvalues --- 0.24540 0.24659 0.24824 0.24868 0.24907 Eigenvalues --- 0.24912 0.24935 0.24943 0.24945 0.24951 Eigenvalues --- 0.24959 0.24961 0.24966 0.24978 0.24984 Eigenvalues --- 0.24987 0.24995 0.24996 0.24996 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25752 Eigenvalues --- 0.26869 0.27478 0.27912 0.27944 0.28062 Eigenvalues --- 0.28213 0.28286 0.28352 0.28482 0.28642 Eigenvalues --- 0.28671 0.28695 0.28730 0.29444 0.29552 Eigenvalues --- 0.30464 0.30599 0.30650 0.31482 0.31691 Eigenvalues --- 0.32301 0.32415 0.32452 0.32508 0.32567 Eigenvalues --- 0.32606 0.32716 0.33016 0.33532 0.33684 Eigenvalues --- 0.33841 0.33869 0.33891 0.33900 0.33926 Eigenvalues --- 0.33930 0.33940 0.33956 0.33961 0.33966 Eigenvalues --- 0.33968 0.33994 0.34009 0.34046 0.34124 Eigenvalues --- 0.34144 0.34170 0.34175 0.34181 0.34210 Eigenvalues --- 0.34226 0.34240 0.34257 0.34266 0.34267 Eigenvalues --- 0.34280 0.34326 0.34328 0.34335 0.34339 Eigenvalues --- 0.34350 0.34366 0.34373 0.34376 0.34405 Eigenvalues --- 0.34411 0.34414 0.34423 0.34427 0.34430 Eigenvalues --- 0.34447 0.34455 0.34474 0.34502 0.34522 Eigenvalues --- 0.34539 0.34565 0.34610 0.34617 0.34647 Eigenvalues --- 0.34656 0.34667 0.34684 0.34690 0.34737 Eigenvalues --- 0.34902 0.35382 0.35466 0.35593 0.35611 Eigenvalues --- 0.35655 0.35871 0.36142 0.36301 0.36726 Eigenvalues --- 0.36961 0.37377 0.37455 0.37503 0.37909 Eigenvalues --- 0.38420 0.38909 0.39644 0.40326 0.41736 Eigenvalues --- 0.41952 0.42111 0.42397 0.43561 0.43780 Eigenvalues --- 0.44000 0.44648 0.44807 0.45256 0.45377 Eigenvalues --- 0.45488 0.45767 0.45947 0.46000 0.46047 Eigenvalues --- 0.46085 0.46312 0.47607 0.48216 0.48509 Eigenvalues --- 0.48641 0.48766 0.49019 0.49122 0.49229 Eigenvalues --- 0.49322 0.50116 0.51295 0.51477 0.52067 Eigenvalues --- 0.52222 0.52427 0.53130 0.54016 0.54316 Eigenvalues --- 0.56283 0.58547 0.76058 0.81702 0.82746 Eigenvalues --- 0.84749 0.88091 0.89487 0.90635 0.91287 Eigenvalues --- 0.91521 0.92198 0.92938 1.18920 1.39431 Eigenvalues --- 3.36742 32.96332 RFO step: Lambda=-9.34856965D-03 EMin= 2.19862198D-03 Quartic linear search produced a step of 0.01199. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.10791907 RMS(Int)= 0.00180978 Iteration 2 RMS(Cart)= 0.00572023 RMS(Int)= 0.00002668 Iteration 3 RMS(Cart)= 0.00002443 RMS(Int)= 0.00002619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002619 ITry= 1 IFail=0 DXMaxC= 6.15D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97386 0.00095 0.00007 0.01237 0.01245 1.98631 R2 2.75039 0.00225 0.00000 0.00197 0.00197 2.75237 R3 2.60603 -0.00070 -0.00001 -0.00210 -0.00210 2.60393 R4 2.07444 0.00013 0.00000 0.00093 0.00094 2.07537 R5 2.91943 -0.00071 0.00000 -0.00244 -0.00244 2.91699 R6 2.91135 0.00057 -0.00001 -0.00020 -0.00020 2.91115 R7 2.07474 0.00021 0.00000 0.00059 0.00059 2.07534 R8 2.06784 0.00012 0.00001 0.00137 0.00138 2.06922 R9 2.88556 -0.00057 0.00002 0.00485 0.00487 2.89043 R10 2.06105 0.00036 -0.00000 -0.00003 -0.00003 2.06102 R11 2.06666 0.00012 -0.00000 -0.00017 -0.00017 2.06649 R12 3.47647 0.00027 0.00000 0.00325 0.00325 3.47972 R13 3.44838 0.00002 -0.00000 -0.00040 -0.00040 3.44797 R14 4.64654 0.00032 0.00007 0.01975 0.01982 4.66636 R15 2.06710 0.00001 0.00000 0.00034 0.00035 2.06744 R16 2.06340 0.00000 0.00000 0.00036 0.00037 2.06377 R17 2.06794 -0.00000 0.00000 0.00023 0.00023 2.06817 R18 2.32794 -0.00125 0.00001 0.00021 0.00022 2.32816 R19 2.56574 0.00047 0.00002 0.00246 0.00248 2.56822 R20 1.91775 -0.00002 0.00000 0.00017 0.00017 1.91793 R21 2.76093 -0.00003 0.00002 0.00204 0.00206 2.76298 R22 2.59717 -0.00062 -0.00002 -0.00308 -0.00310 2.59406 R23 2.06627 0.00023 -0.00000 0.00021 0.00021 2.06648 R24 2.91399 0.00188 0.00000 0.00236 0.00236 2.91635 R25 2.90946 0.00139 -0.00000 0.00017 0.00017 2.90963 R26 2.07178 -0.00008 0.00000 0.00013 0.00013 2.07191 R27 2.06744 -0.00013 0.00000 0.00005 0.00005 2.06749 R28 3.45650 0.00219 -0.00001 0.00065 0.00065 3.45715 R29 3.56249 0.00126 0.00005 0.00830 0.00834 3.57083 R30 2.32693 0.00161 -0.00002 -0.00140 -0.00142 2.32551 R31 2.55023 0.00082 0.00002 0.00327 0.00329 2.55353 R32 1.91643 -0.00015 0.00000 0.00024 0.00024 1.91667 R33 2.75163 0.00023 -0.00000 -0.00022 -0.00022 2.75140 R34 2.58608 -0.00036 -0.00002 -0.00335 -0.00337 2.58271 R35 2.07167 -0.00010 0.00000 0.00001 0.00002 2.07169 R36 2.90738 -0.00007 0.00000 0.00101 0.00102 2.90840 R37 2.91399 -0.00080 -0.00001 -0.00137 -0.00137 2.91262 R38 2.06699 -0.00004 0.00000 0.00007 0.00007 2.06706 R39 2.06640 0.00007 -0.00000 0.00000 0.00000 2.06640 R40 3.47929 -0.00005 -0.00001 0.00028 0.00028 3.47957 R41 3.55750 0.00121 0.00004 0.00870 0.00874 3.56624 R42 2.33372 -0.00035 0.00001 0.00157 0.00159 2.33531 R43 2.56703 -0.00030 -0.00001 -0.00156 -0.00158 2.56545 R44 1.93230 -0.00035 0.00000 0.00003 0.00004 1.93234 R45 2.75641 0.00054 0.00000 0.00180 0.00181 2.75822 R46 2.06631 0.00005 0.00000 0.00007 0.00007 2.06638 R47 2.91512 -0.00149 0.00001 -0.00082 -0.00082 2.91429 R48 2.92215 -0.00022 -0.00000 -0.00066 -0.00066 2.92149 R49 2.06265 0.00005 0.00000 0.00077 0.00078 2.06342 R50 2.07684 -0.00014 0.00000 0.00019 0.00019 2.07703 R51 2.83023 -0.00077 0.00000 -0.00094 -0.00094 2.82929 R52 2.62539 0.00046 0.00001 0.00148 0.00150 2.62688 R53 2.59726 -0.00198 0.00000 -0.00137 -0.00140 2.59586 R54 1.90605 0.00020 -0.00000 -0.00036 -0.00037 1.90569 R55 2.57340 0.00043 0.00002 0.00221 0.00224 2.57564 R56 2.04052 -0.00015 0.00000 0.00014 0.00014 2.04066 R57 2.49239 0.00057 -0.00001 -0.00132 -0.00134 2.49105 R58 2.60355 -0.00039 -0.00001 -0.00165 -0.00167 2.60187 R59 3.85101 -0.00060 -0.00001 -0.00322 -0.00324 3.84777 R60 2.03806 0.00002 0.00000 0.00051 0.00052 2.03857 R61 2.33184 -0.00041 -0.00000 -0.00051 -0.00051 2.33133 R62 2.56835 0.00091 0.00002 0.00318 0.00320 2.57155 R63 3.81028 -0.00031 0.00004 0.00321 0.00321 3.81349 R64 3.87142 -0.00136 0.00000 -0.00528 -0.00530 3.86612 R65 3.84891 0.00028 0.00001 0.00287 0.00289 3.85180 R66 3.79467 -0.00006 0.00004 0.00785 0.00788 3.80256 R67 2.63115 0.00095 0.00006 0.00775 0.00782 2.63897 R68 2.64405 -0.00036 -0.00008 -0.01223 -0.01228 2.63177 R69 2.06388 0.00013 0.00001 0.00140 0.00141 2.06529 R70 2.62374 0.00107 -0.00008 -0.00786 -0.00792 2.61582 R71 2.64117 0.00071 0.00007 0.01092 0.01102 2.65218 R72 2.05067 -0.00022 0.00000 -0.00019 -0.00019 2.05049 R73 2.63671 -0.00007 -0.00006 -0.00691 -0.00697 2.62974 R74 2.63804 -0.00278 0.00007 0.00690 0.00698 2.64501 R75 2.05159 -0.00027 0.00001 0.00038 0.00039 2.05198 R76 2.64781 0.00028 -0.00004 -0.00459 -0.00462 2.64319 R77 2.62049 0.00067 0.00004 0.00550 0.00554 2.62603 R78 2.05172 -0.00032 0.00001 0.00035 0.00036 2.05208 R79 2.60774 -0.00475 -0.00007 -0.01355 -0.01367 2.59407 R80 2.58427 0.00268 0.00006 0.00930 0.00935 2.59362 R81 2.77389 -0.00118 -0.00001 -0.00596 -0.00599 2.76790 R82 2.58206 0.00030 0.00001 0.00321 0.00324 2.58530 R83 2.84041 -0.00165 0.00001 0.00059 0.00060 2.84101 R84 2.75677 0.00033 -0.00000 0.00245 0.00248 2.75925 R85 2.83144 0.00027 0.00000 0.00082 0.00083 2.83227 R86 2.06990 0.00012 -0.00000 -0.00002 -0.00002 2.06988 R87 2.08046 -0.00032 0.00001 0.00069 0.00070 2.08116 R88 2.06206 -0.00014 -0.00000 -0.00042 -0.00042 2.06164 R89 2.92957 -0.00075 -0.00002 -0.00421 -0.00422 2.92535 R90 2.06833 -0.00006 0.00000 0.00039 0.00039 2.06873 R91 2.07315 -0.00002 0.00000 0.00054 0.00055 2.07370 R92 2.93743 0.00140 0.00006 0.00647 0.00653 2.94396 R93 2.07700 -0.00012 0.00001 0.00064 0.00065 2.07765 R94 2.06630 0.00029 -0.00000 0.00014 0.00013 2.06644 R95 2.37006 -0.00528 -0.00002 -0.00566 -0.00567 2.36438 R96 2.41978 -0.00315 0.00003 0.00107 0.00110 2.42087 R97 2.59423 -0.00261 -0.00003 -0.00638 -0.00640 2.58782 R98 2.58663 -0.00036 0.00006 0.00770 0.00775 2.59438 R99 2.73487 0.00106 -0.00004 -0.00473 -0.00477 2.73011 R100 2.60909 -0.00027 0.00003 0.00313 0.00317 2.61226 R101 2.84053 -0.00004 0.00001 0.00140 0.00141 2.84194 R102 2.75692 -0.00234 -0.00002 -0.00421 -0.00423 2.75269 R103 2.83500 -0.00170 -0.00002 -0.00440 -0.00442 2.83058 R104 2.07202 -0.00010 0.00000 0.00014 0.00014 2.07216 R105 2.07834 -0.00012 0.00000 0.00036 0.00037 2.07871 R106 2.06708 -0.00029 0.00001 0.00037 0.00038 2.06746 R107 2.90509 -0.00000 -0.00000 -0.00045 -0.00045 2.90463 R108 2.06450 0.00010 0.00000 0.00011 0.00011 2.06461 R109 2.06689 -0.00010 0.00000 -0.00009 -0.00009 2.06680 R110 2.06869 0.00015 -0.00000 0.00009 0.00009 2.06878 R111 2.07476 -0.00035 0.00001 0.00051 0.00052 2.07529 R112 2.60216 -0.00268 -0.00002 -0.00526 -0.00528 2.59688 R113 2.57540 0.00179 0.00005 0.00740 0.00746 2.58286 R114 2.73585 -0.00101 -0.00006 -0.00823 -0.00829 2.72756 R115 2.60894 -0.00249 0.00004 0.00292 0.00296 2.61190 R116 2.84152 -0.00039 0.00001 0.00104 0.00105 2.84258 R117 2.75370 0.00199 -0.00005 -0.00389 -0.00393 2.74977 R118 2.83584 -0.00097 -0.00002 -0.00305 -0.00306 2.83278 R119 2.07642 0.00000 0.00000 0.00037 0.00037 2.07679 R120 2.07804 -0.00015 0.00000 0.00035 0.00036 2.07839 R121 2.06542 -0.00016 0.00001 0.00065 0.00065 2.06607 R122 2.90387 -0.00002 -0.00000 -0.00043 -0.00043 2.90343 R123 2.06312 -0.00008 -0.00000 -0.00029 -0.00029 2.06283 R124 2.06696 -0.00008 0.00000 0.00012 0.00012 2.06708 R125 2.06921 0.00012 -0.00000 0.00012 0.00012 2.06933 R126 2.07417 -0.00035 0.00001 0.00043 0.00043 2.07460 R127 2.60315 -0.00212 -0.00012 -0.01767 -0.01780 2.58535 R128 2.57751 0.00102 0.00009 0.01150 0.01159 2.58910 R129 2.75246 0.00098 0.00004 0.00580 0.00584 2.75830 R130 2.58415 -0.00031 -0.00000 -0.00085 -0.00084 2.58331 R131 2.83520 0.00014 0.00001 0.00119 0.00120 2.83640 R132 2.77152 -0.00019 -0.00005 -0.00805 -0.00810 2.76342 R133 2.83445 -0.00204 0.00003 0.00009 0.00012 2.83457 R134 2.07908 -0.00022 0.00001 0.00073 0.00074 2.07982 R135 2.07772 -0.00011 0.00001 0.00058 0.00059 2.07831 R136 2.06848 -0.00015 0.00000 0.00022 0.00022 2.06870 R137 2.93814 -0.00128 -0.00003 -0.00814 -0.00817 2.92997 R138 2.07164 0.00041 0.00001 0.00181 0.00182 2.07346 R139 2.07626 -0.00034 0.00001 0.00111 0.00113 2.07738 R140 3.00120 -0.00629 -0.00008 -0.02368 -0.02376 2.97744 R141 2.06811 0.00033 0.00001 0.00181 0.00182 2.06993 R142 2.07282 0.00055 -0.00000 0.00050 0.00050 2.07332 R143 2.37327 -0.00483 0.00002 0.00017 0.00019 2.37346 R144 2.38768 0.00209 0.00006 0.00850 0.00856 2.39624 R145 2.32630 -0.00048 0.00001 0.00125 0.00126 2.32756 R146 2.87406 0.00036 0.00001 0.00157 0.00157 2.87563 R147 2.07812 -0.00025 0.00001 0.00023 0.00023 2.07835 R148 2.06600 -0.00016 -0.00000 -0.00009 -0.00009 2.06590 R149 2.07196 -0.00068 0.00001 -0.00036 -0.00036 2.07161 R150 1.91029 -0.00009 0.00000 0.00056 0.00056 1.91085 R151 1.90555 -0.00012 -0.00000 -0.00063 -0.00064 1.90491 R152 2.31454 -0.00034 -0.00000 -0.00077 -0.00077 2.31377 R153 2.87458 0.00087 0.00002 0.00340 0.00341 2.87799 R154 2.06845 -0.00010 0.00000 -0.00002 -0.00002 2.06843 R155 2.06819 0.00001 0.00000 0.00024 0.00024 2.06843 R156 2.06913 -0.00003 0.00000 0.00000 0.00000 2.06913 R157 1.93048 0.00072 -0.00001 -0.00106 -0.00107 1.92940 R158 1.90648 0.00004 -0.00000 -0.00037 -0.00037 1.90610 R159 2.32495 -0.00110 0.00001 0.00061 0.00062 2.32556 R160 2.87023 0.00057 0.00001 0.00171 0.00172 2.87195 R161 2.06781 0.00019 -0.00000 -0.00028 -0.00028 2.06753 R162 2.07476 -0.00003 0.00000 0.00015 0.00015 2.07491 R163 2.06343 -0.00024 0.00000 -0.00020 -0.00020 2.06324 R164 1.92572 0.00049 0.00001 0.00127 0.00127 1.92700 R165 1.91436 0.00009 -0.00000 -0.00011 -0.00012 1.91425 A1 2.04094 0.00134 -0.00001 -0.00025 -0.00030 2.04064 A2 2.05020 -0.00076 0.00003 0.00488 0.00488 2.05508 A3 2.09187 -0.00074 -0.00001 0.00185 0.00180 2.09367 A4 1.87774 -0.00048 0.00003 0.01008 0.01012 1.88786 A5 1.94514 -0.00004 0.00001 -0.00278 -0.00282 1.94232 A6 1.98756 0.00076 -0.00006 -0.01079 -0.01086 1.97669 A7 1.93043 -0.00005 0.00001 0.00321 0.00321 1.93364 A8 1.81797 0.00038 0.00000 0.00231 0.00235 1.82032 A9 1.90084 -0.00054 0.00000 -0.00121 -0.00127 1.89957 A10 1.89987 -0.00001 -0.00005 -0.01851 -0.01853 1.88134 A11 1.88793 0.00133 -0.00002 0.00267 0.00263 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Maximum Force 0.008043 0.002500 NO RMS Force 0.001139 0.001667 YES Maximum Displacement 0.614607 0.010000 NO RMS Displacement 0.109058 0.006667 NO Predicted change in Energy=-4.035823D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 12:31:10 2025, MaxMem= 4026531840 cpu: 7.2 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.522448 -1.635991 2.245760 2 1 0 16.227652 -2.009269 1.561520 3 6 0 15.045712 -0.277356 2.026222 4 1 0 15.112330 0.266851 2.977817 5 6 0 15.866495 0.434185 0.929526 6 1 0 16.089915 -0.302588 0.146368 7 1 0 15.243800 1.219556 0.488583 8 6 0 17.223899 0.999676 1.350469 9 1 0 17.859747 0.197652 1.727238 10 1 0 17.721620 1.434910 0.479453 11 16 0 17.243485 2.268219 2.685057 12 6 0 16.109183 3.505841 1.970369 13 1 0 15.096894 3.093580 1.923020 14 1 0 16.128322 4.368058 2.640364 15 1 0 16.442275 3.818785 0.975938 16 6 0 13.552654 -0.209511 1.652907 17 8 0 12.960432 0.857061 1.481022 18 7 0 21.048137 10.759554 0.162418 19 1 0 20.983918 10.700531 -0.848752 20 6 0 20.965234 9.469786 0.846073 21 1 0 19.967410 9.326064 1.269758 22 6 0 21.292179 8.349232 -0.163450 23 1 0 22.293067 8.522678 -0.576060 24 1 0 21.298234 7.377159 0.338574 25 16 0 20.176844 8.264635 -1.611114 26 6 0 21.935458 9.355503 2.036160 27 8 0 21.613280 8.689708 3.019683 28 7 0 21.460555 9.432221 6.003392 29 1 0 20.469521 9.462803 5.789770 30 6 0 21.895100 8.393333 6.926300 31 1 0 22.132661 8.821194 7.907297 32 6 0 20.810574 7.310472 7.067427 33 1 0 20.645568 6.811558 6.108081 34 1 0 21.153190 6.565257 7.790610 35 16 0 19.202312 8.023081 7.611572 36 6 0 23.205261 7.731214 6.456561 37 8 0 24.090727 7.436790 7.266778 38 7 0 23.279520 7.450301 5.130442 39 1 0 22.608449 7.866716 4.480929 40 6 0 24.527603 6.958083 4.555626 41 1 0 24.976794 6.304504 5.308466 42 6 0 24.301929 6.194779 3.234735 43 1 0 23.982638 6.914062 2.477790 44 1 0 25.277529 5.814976 2.900055 45 6 0 23.297102 5.086582 3.296480 46 7 0 23.599553 3.781124 3.666137 47 1 0 24.506185 3.426563 3.929324 48 6 0 22.457560 3.041308 3.587282 49 1 0 22.399389 1.984442 3.801231 50 7 0 21.448427 3.795739 3.199784 51 6 0 21.951813 5.064534 3.019554 52 1 0 21.319095 5.882576 2.712614 53 6 0 25.438779 8.191597 4.360001 54 8 0 25.508261 8.828294 3.305595 55 26 0 19.541286 3.144164 2.909643 56 6 0 20.322290 -0.098825 3.708306 57 6 0 20.389187 2.539427 -0.338947 58 6 0 18.552084 6.331483 2.063392 59 6 0 18.943105 3.811486 6.191623 60 7 0 20.228842 1.544986 1.888726 61 6 0 20.408024 0.269713 2.364060 62 6 0 20.734994 -0.651464 1.273235 63 6 0 20.852297 0.119843 0.149412 64 6 0 20.509518 1.482429 0.546704 65 6 0 21.166471 -0.305595 -1.252946 66 6 0 20.747646 -2.149390 1.400751 67 6 0 19.320123 -2.747428 1.431087 68 6 0 18.487127 -2.516596 0.135011 69 8 0 19.104091 -2.568889 -0.952219 70 8 0 17.229386 -2.339763 0.302223 71 7 0 19.452124 4.234588 1.180894 72 6 0 19.877833 3.814305 -0.050949 73 6 0 19.700739 4.858698 -1.033329 74 6 0 19.147428 5.934921 -0.365143 75 6 0 19.008645 5.524562 1.025614 76 6 0 20.057725 4.720308 -2.487666 77 6 0 18.733394 7.267964 -0.908475 78 6 0 17.677327 7.200123 -2.023236 79 7 0 18.837368 4.757594 3.937237 80 6 0 18.502388 5.985333 3.418685 81 6 0 18.128634 6.896706 4.473673 82 6 0 18.249625 6.191252 5.656065 83 6 0 18.695825 4.854614 5.293212 84 6 0 17.760415 8.337725 4.248769 85 6 0 18.028711 6.649551 7.066131 86 6 0 16.603750 7.137450 7.369543 87 7 0 19.652969 2.082536 4.615377 88 6 0 19.371394 2.527188 5.878199 89 6 0 19.575356 1.459563 6.852411 90 6 0 19.976335 0.353647 6.156038 91 6 0 19.997342 0.763532 4.752475 92 6 0 19.359430 1.600126 8.331090 93 6 0 20.320535 -1.027965 6.627898 94 6 0 19.274969 -2.120142 6.284518 95 6 0 19.909972 -3.359857 5.548058 96 8 0 19.323994 -4.460157 5.701221 97 8 0 20.936899 -3.107683 4.848240 98 1 0 19.945119 2.426914 8.760856 99 1 0 18.304748 1.795479 8.574041 100 1 0 19.647899 0.682849 8.854329 101 1 0 18.546523 8.866129 3.691451 102 1 0 16.833788 8.439006 3.665031 103 1 0 17.619044 8.873055 5.191519 104 1 0 21.003859 4.180322 -2.612761 105 1 0 19.296396 4.153618 -3.043767 106 1 0 20.171171 5.695245 -2.970961 107 1 0 20.265133 -0.311500 -1.875290 108 1 0 21.913602 0.357962 -1.715928 109 1 0 21.541137 -1.330051 -1.271298 110 1 0 18.728451 -2.462242 7.170012 111 1 0 18.525682 -1.707453 5.597496 112 1 0 16.327362 7.999293 6.755253 113 1 0 15.900317 6.326746 7.152600 114 1 0 16.495955 7.417267 8.425630 115 1 0 18.042177 6.644495 -2.891768 116 1 0 16.793470 6.681546 -1.638070 117 1 0 17.376839 8.203314 -2.353911 118 1 0 19.415592 -3.832531 1.580124 119 1 0 18.787866 -2.368579 2.307983 120 1 0 21.243907 -1.355841 6.134145 121 1 0 20.506474 -1.006974 7.711159 122 1 0 21.278706 -2.588445 0.550090 123 1 0 21.255840 -2.452976 2.324744 124 1 0 18.761276 4.004544 7.244654 125 1 0 18.235786 7.340386 1.816087 126 1 0 20.662867 2.337500 -1.369337 127 1 0 20.520137 -1.140678 3.972583 128 1 0 18.242577 5.822615 7.745864 129 1 0 18.322186 7.879899 -0.102187 130 6 0 15.515028 -2.171086 3.515540 131 8 0 14.996416 -1.606264 4.479429 132 6 0 16.103344 -3.571901 3.600567 133 1 0 15.272212 -4.291111 3.639916 134 1 0 16.720124 -3.804658 2.728467 135 1 0 16.693039 -3.706570 4.514833 136 7 0 12.947723 -1.419041 1.518382 137 1 0 13.487754 -2.252748 1.707549 138 1 0 11.955735 -1.461948 1.344438 139 6 0 20.544554 11.893592 0.749547 140 8 0 20.229867 11.945488 1.931672 141 6 0 20.432451 13.107587 -0.163183 142 1 0 20.990937 13.937083 0.281908 143 1 0 20.804583 12.930084 -1.177128 144 1 0 19.382392 13.413148 -0.217025 145 7 0 23.147093 9.934521 1.885816 146 1 0 23.891446 9.742307 2.557698 147 1 0 23.336189 10.503894 1.074973 148 6 0 22.233455 10.532999 5.760879 149 8 0 23.398256 10.610496 6.150361 150 6 0 21.546946 11.646366 4.987044 151 1 0 20.991462 11.274505 4.120910 152 1 0 20.840865 12.173081 5.642496 153 1 0 22.305781 12.356787 4.653073 154 7 0 26.130088 8.535673 5.480491 155 1 0 25.764823 8.175475 6.361782 156 1 0 26.487576 9.483368 5.494467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334238 0.0151235 0.0136959 Leave Link 202 at Tue Apr 1 12:31:10 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18821.8238994545 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 12:31:10 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75489 LenP2D= 219821. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.39D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1328 1302 1308 1321 1328 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 12:31:13 2025, MaxMem= 4026531840 cpu: 61.5 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 12:31:14 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.002360 -0.024504 0.033961 Rot= 0.999999 -0.000844 -0.000539 -0.000580 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98430427377 Leave Link 401 at Tue Apr 1 12:31:24 2025, MaxMem= 4026531840 cpu: 188.5 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.79141751383 DIIS: error= 3.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.79141751383 IErMin= 1 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-02 BMatP= 4.64D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.821 Goal= None Shift= 0.000 GapD= 0.821 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.01D-04 MaxDP=2.92D-02 OVMax= 2.99D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.01D-04 CP: 9.99D-01 E= -5072.86917665605 Delta-E= -0.077759142227 Rises=F Damp=F DIIS: error= 8.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.86917665605 IErMin= 2 ErrMin= 8.04D-04 ErrMax= 8.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 4.64D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03 Coeff-Com: -0.292D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.289D-01 0.103D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.00D-05 MaxDP=9.24D-03 DE=-7.78D-02 OVMax= 1.44D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.94D-05 CP: 9.99D-01 1.03D+00 E= -5072.86728381598 Delta-E= 0.001892840071 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.86917665605 IErMin= 2 ErrMin= 8.04D-04 ErrMax= 1.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: -0.455D-01 0.680D+00 0.366D+00 Coeff-En: 0.000D+00 0.683D+00 0.317D+00 Coeff: -0.839D-02 0.682D+00 0.326D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.13D-05 MaxDP=6.73D-03 DE= 1.89D-03 OVMax= 1.32D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 9.99D-01 1.06D+00 4.22D-01 E= -5072.87071481579 Delta-E= -0.003430999805 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87071481579 IErMin= 4 ErrMin= 5.05D-04 ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 Coeff-Com: -0.285D-01 0.378D+00 0.224D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.284D-01 0.377D+00 0.223D+00 0.429D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=4.09D-03 DE=-3.43D-03 OVMax= 7.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 9.99D-01 1.06D+00 4.40D-01 4.49D-01 E= -5072.87071181411 Delta-E= 0.000003001671 Rises=F Damp=F DIIS: error= 7.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -5072.87071481579 IErMin= 4 ErrMin= 5.05D-04 ErrMax= 7.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: -0.139D-01 0.165D+00 0.110D+00 0.435D+00 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.503D+00 0.497D+00 Coeff: -0.378D-02 0.448D-01 0.299D-01 0.484D+00 0.445D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=3.53D-03 DE= 3.00D-06 OVMax= 5.99D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.44D-06 CP: 9.99D-01 1.06D+00 4.63D-01 5.31D-01 2.40D-01 E= -5072.87080749247 Delta-E= -0.000095678351 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87080749247 IErMin= 6 ErrMin= 4.00D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 EnCoef did 7 forward-backward iterations Coeff-Com: -0.461D-02 0.443D-01 0.243D-01 0.302D+00 0.346D+00 0.288D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.238D+00 0.361D+00 0.401D+00 Coeff: -0.460D-02 0.441D-01 0.242D-01 0.302D+00 0.346D+00 0.289D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.30D-06 MaxDP=1.21D-03 DE=-9.57D-05 OVMax= 3.14D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 9.99D-01 1.06D+00 4.34D-01 6.56D-01 4.57D-01 CP: 3.43D-01 E= -5072.87090554382 Delta-E= -0.000098051351 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87090554382 IErMin= 7 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 1.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.680D-02 0.111D-02 0.149D+00 0.199D+00 0.202D+00 Coeff-Com: 0.443D+00 Coeff: -0.127D-02 0.680D-02 0.111D-02 0.149D+00 0.199D+00 0.202D+00 Coeff: 0.443D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.85D-04 DE=-9.81D-05 OVMax= 1.27D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 9.99D-01 1.06D+00 4.41D-01 6.43D-01 4.85D-01 CP: 4.23D-01 3.83D-01 E= -5072.87090818938 Delta-E= -0.000002645567 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87090818938 IErMin= 8 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-07 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.716D-02-0.587D-02 0.400D-01 0.693D-01 0.870D-01 Coeff-Com: 0.358D+00 0.459D+00 Coeff: 0.217D-03-0.716D-02-0.587D-02 0.400D-01 0.693D-01 0.870D-01 Coeff: 0.358D+00 0.459D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.88D-07 MaxDP=7.08D-05 DE=-2.65D-06 OVMax= 5.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 9.99D-01 1.06D+00 4.40D-01 6.55D-01 4.83D-01 CP: 4.12D-01 5.88D-01 5.67D-01 E= -5072.87090914826 Delta-E= -0.000000958880 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87090914826 IErMin= 9 ErrMin= 6.34D-06 ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 8.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.537D-02-0.375D-02 0.511D-02 0.166D-01 0.269D-01 Coeff-Com: 0.161D+00 0.279D+00 0.520D+00 Coeff: 0.293D-03-0.537D-02-0.375D-02 0.511D-02 0.166D-01 0.269D-01 Coeff: 0.161D+00 0.279D+00 0.520D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=5.34D-05 DE=-9.59D-07 OVMax= 1.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 9.99D-01 1.06D+00 4.40D-01 6.55D-01 4.85D-01 CP: 4.20D-01 5.93D-01 6.90D-01 8.53D-01 E= -5072.87090923120 Delta-E= -0.000000082935 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87090923120 IErMin=10 ErrMin= 3.12D-06 ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 6.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03-0.244D-02-0.153D-02-0.315D-02-0.175D-03 0.354D-02 Coeff-Com: 0.482D-01 0.110D+00 0.350D+00 0.495D+00 Coeff: 0.164D-03-0.244D-02-0.153D-02-0.315D-02-0.175D-03 0.354D-02 Coeff: 0.482D-01 0.110D+00 0.350D+00 0.495D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=4.33D-05 DE=-8.29D-08 OVMax= 9.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 9.99D-01 1.06D+00 4.40D-01 6.54D-01 4.86D-01 CP: 4.22D-01 6.08D-01 7.21D-01 1.07D+00 9.14D-01 E= -5072.87090926493 Delta-E= -0.000000033735 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87090926493 IErMin=11 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.649D-03 0.566D-03-0.448D-02-0.730D-02-0.909D-02 Coeff-Com: -0.351D-01-0.417D-01 0.262D-01 0.364D+00 0.707D+00 Coeff: -0.122D-04 0.649D-03 0.566D-03-0.448D-02-0.730D-02-0.909D-02 Coeff: -0.351D-01-0.417D-01 0.262D-01 0.364D+00 0.707D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=5.82D-05 DE=-3.37D-08 OVMax= 1.26D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 9.82D-08 CP: 9.99D-01 1.06D+00 4.40D-01 6.55D-01 4.87D-01 CP: 4.23D-01 6.20D-01 7.71D-01 1.26D+00 1.39D+00 CP: 1.04D+00 E= -5072.87090928997 Delta-E= -0.000000025033 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87090928997 IErMin=12 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 5.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-04 0.167D-02 0.117D-02-0.232D-02-0.608D-02-0.920D-02 Coeff-Com: -0.518D-01-0.850D-01-0.138D+00 0.824D-01 0.603D+00 0.604D+00 Coeff: -0.848D-04 0.167D-02 0.117D-02-0.232D-02-0.608D-02-0.920D-02 Coeff: -0.518D-01-0.850D-01-0.138D+00 0.824D-01 0.603D+00 0.604D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=4.94D-05 DE=-2.50D-08 OVMax= 1.09D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 6.50D-08 CP: 9.99D-01 1.06D+00 4.40D-01 6.55D-01 4.88D-01 CP: 4.25D-01 6.26D-01 8.17D-01 1.43D+00 1.65D+00 CP: 1.63D+00 8.57D-01 E= -5072.87090930487 Delta-E= -0.000000014901 Rises=F Damp=F DIIS: error= 8.85D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87090930487 IErMin=13 ErrMin= 8.85D-07 ErrMax= 8.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-04 0.107D-02 0.686D-03 0.364D-03-0.136D-02-0.302D-02 Coeff-Com: -0.254D-01-0.503D-01-0.134D+00-0.129D+00 0.132D+00 0.517D+00 Coeff-Com: 0.693D+00 Coeff: -0.656D-04 0.107D-02 0.686D-03 0.364D-03-0.136D-02-0.302D-02 Coeff: -0.254D-01-0.503D-01-0.134D+00-0.129D+00 0.132D+00 0.517D+00 Coeff: 0.693D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=4.29D-05 DE=-1.49D-08 OVMax= 9.70D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 9.99D-01 1.06D+00 4.41D-01 6.56D-01 4.88D-01 CP: 4.26D-01 6.33D-01 8.47D-01 1.58D+00 1.94D+00 CP: 1.94D+00 1.38D+00 8.84D-01 E= -5072.87090931128 Delta-E= -0.000000006414 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87090931128 IErMin=14 ErrMin= 5.50D-07 ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.149D-03 0.494D-04 0.124D-02 0.137D-02 0.141D-02 Coeff-Com: 0.128D-02-0.504D-02-0.504D-01-0.140D+00-0.151D+00 0.160D+00 Coeff-Com: 0.561D+00 0.619D+00 Coeff: -0.169D-04 0.149D-03 0.494D-04 0.124D-02 0.137D-02 0.141D-02 Coeff: 0.128D-02-0.504D-02-0.504D-01-0.140D+00-0.151D+00 0.160D+00 Coeff: 0.561D+00 0.619D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=2.47D-05 DE=-6.41D-09 OVMax= 5.79D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 9.99D-01 1.06D+00 4.40D-01 6.56D-01 4.89D-01 CP: 4.26D-01 6.37D-01 8.66D-01 1.66D+00 2.10D+00 CP: 2.18D+00 1.57D+00 1.28D+00 7.82D-01 E= -5072.87090931299 Delta-E= -0.000000001710 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87090931299 IErMin=15 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-05-0.119D-03-0.110D-03 0.804D-03 0.120D-02 0.161D-02 Coeff-Com: 0.617D-02 0.683D-02-0.661D-02-0.678D-01-0.129D+00 0.440D-02 Coeff-Com: 0.240D+00 0.420D+00 0.524D+00 Coeff: 0.164D-05-0.119D-03-0.110D-03 0.804D-03 0.120D-02 0.161D-02 Coeff: 0.617D-02 0.683D-02-0.661D-02-0.678D-01-0.129D+00 0.440D-02 Coeff: 0.240D+00 0.420D+00 0.524D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=6.67D-06 DE=-1.71D-09 OVMax= 1.54D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 8.70D-09 CP: 9.99D-01 1.06D+00 4.40D-01 6.56D-01 4.89D-01 CP: 4.27D-01 6.38D-01 8.71D-01 1.67D+00 2.13D+00 CP: 2.25D+00 1.65D+00 1.33D+00 9.59D-01 7.47D-01 E= -5072.87090931387 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 8.41D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87090931387 IErMin=16 ErrMin= 8.41D-08 ErrMax= 8.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.968D-04-0.758D-04 0.302D-03 0.506D-03 0.768D-03 Coeff-Com: 0.361D-02 0.498D-02 0.444D-02-0.177D-01-0.551D-01-0.247D-01 Coeff-Com: 0.523D-01 0.156D+00 0.323D+00 0.551D+00 Coeff: 0.369D-05-0.968D-04-0.758D-04 0.302D-03 0.506D-03 0.768D-03 Coeff: 0.361D-02 0.498D-02 0.444D-02-0.177D-01-0.551D-01-0.247D-01 Coeff: 0.523D-01 0.156D+00 0.323D+00 0.551D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.29D-09 MaxDP=2.18D-06 DE=-8.80D-10 OVMax= 4.74D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.31D-09 CP: 9.99D-01 1.06D+00 4.40D-01 6.56D-01 4.89D-01 CP: 4.27D-01 6.38D-01 8.72D-01 1.68D+00 2.14D+00 CP: 2.26D+00 1.67D+00 1.37D+00 9.82D-01 9.04D-01 CP: 9.73D-01 E= -5072.87090931328 Delta-E= 0.000000000589 Rises=F Damp=F DIIS: error= 7.54D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.87090931387 IErMin=17 ErrMin= 7.54D-08 ErrMax= 7.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 1.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-05-0.259D-04-0.168D-04-0.260D-04-0.196D-04 0.380D-04 Coeff-Com: 0.539D-03 0.115D-02 0.440D-02 0.767D-02 0.140D-02-0.158D-01 Coeff-Com: -0.329D-01-0.176D-01 0.503D-01 0.334D+00 0.667D+00 Coeff: 0.174D-05-0.259D-04-0.168D-04-0.260D-04-0.196D-04 0.380D-04 Coeff: 0.539D-03 0.115D-02 0.440D-02 0.767D-02 0.140D-02-0.158D-01 Coeff: -0.329D-01-0.176D-01 0.503D-01 0.334D+00 0.667D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=1.45D-06 DE= 5.89D-10 OVMax= 2.74D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.36D-09 CP: 9.99D-01 1.06D+00 4.40D-01 6.56D-01 4.89D-01 CP: 4.27D-01 6.38D-01 8.72D-01 1.68D+00 2.14D+00 CP: 2.26D+00 1.68D+00 1.38D+00 1.02D+00 9.83D-01 CP: 1.25D+00 1.20D+00 E= -5072.87090931354 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 5.69D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.87090931387 IErMin=18 ErrMin= 5.69D-08 ErrMax= 5.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 4.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-06 0.235D-04 0.203D-04-0.127D-03-0.201D-03-0.273D-03 Coeff-Com: -0.111D-02-0.135D-02 0.382D-03 0.105D-01 0.218D-01 0.157D-02 Coeff-Com: -0.363D-01-0.675D-01-0.985D-01-0.396D-01 0.325D+00 0.886D+00 Coeff: -0.492D-06 0.235D-04 0.203D-04-0.127D-03-0.201D-03-0.273D-03 Coeff: -0.111D-02-0.135D-02 0.382D-03 0.105D-01 0.218D-01 0.157D-02 Coeff: -0.363D-01-0.675D-01-0.985D-01-0.396D-01 0.325D+00 0.886D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=1.67D-06 DE=-2.58D-10 OVMax= 2.79D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.49D-09 CP: 9.99D-01 1.06D+00 4.40D-01 6.56D-01 4.89D-01 CP: 4.27D-01 6.38D-01 8.72D-01 1.68D+00 2.14D+00 CP: 2.27D+00 1.68D+00 1.40D+00 1.04D+00 1.07D+00 CP: 1.51D+00 1.69D+00 1.39D+00 E= -5072.87090931298 Delta-E= 0.000000000564 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -5072.87090931387 IErMin=19 ErrMin= 3.38D-08 ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-05 0.268D-04 0.205D-04-0.771D-04-0.133D-03-0.203D-03 Coeff-Com: -0.988D-03-0.140D-02-0.158D-02 0.388D-02 0.143D-01 0.763D-02 Coeff-Com: -0.110D-01-0.386D-01-0.864D-01-0.162D+00-0.459D-01 0.601D+00 Coeff-Com: 0.722D+00 Coeff: -0.106D-05 0.268D-04 0.205D-04-0.771D-04-0.133D-03-0.203D-03 Coeff: -0.988D-03-0.140D-02-0.158D-02 0.388D-02 0.143D-01 0.763D-02 Coeff: -0.110D-01-0.386D-01-0.864D-01-0.162D+00-0.459D-01 0.601D+00 Coeff: 0.722D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=1.18D-06 DE= 5.64D-10 OVMax= 2.04D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 8.32D-10 CP: 9.99D-01 1.06D+00 4.40D-01 6.56D-01 4.89D-01 CP: 4.27D-01 6.38D-01 8.72D-01 1.68D+00 2.14D+00 CP: 2.27D+00 1.68D+00 1.40D+00 1.06D+00 1.11D+00 CP: 1.68D+00 2.02D+00 1.93D+00 1.17D+00 E= -5072.87090931452 Delta-E= -0.000000001543 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.87090931452 IErMin=20 ErrMin= 1.59D-08 ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 5.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-06 0.863D-05 0.594D-05-0.388D-05-0.928D-05-0.305D-04 Coeff-Com: -0.231D-03-0.393D-03-0.118D-02-0.141D-02 0.128D-02 0.446D-02 Coeff-Com: 0.652D-02-0.478D-03-0.199D-01-0.982D-01-0.153D+00 0.649D-01 Coeff-Com: 0.477D+00 0.721D+00 Coeff: -0.500D-06 0.863D-05 0.594D-05-0.388D-05-0.928D-05-0.305D-04 Coeff: -0.231D-03-0.393D-03-0.118D-02-0.141D-02 0.128D-02 0.446D-02 Coeff: 0.652D-02-0.478D-03-0.199D-01-0.982D-01-0.153D+00 0.649D-01 Coeff: 0.477D+00 0.721D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.70D-09 MaxDP=7.32D-07 DE=-1.54D-09 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -5072.87090931 A.U. after 20 cycles NFock= 20 Conv=0.17D-08 -V/T= 2.0158 KE= 4.993997447853D+03 PE=-4.962816256225D+04 EE= 2.073947030563D+04 Leave Link 502 at Tue Apr 1 12:39:16 2025, MaxMem= 4026531840 cpu: 8467.0 elap: 471.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 12:39:16 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75489 LenP2D= 219821. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 12:39:17 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 12:39:17 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 12:40:37 2025, MaxMem= 4026531840 cpu: 1436.2 elap: 79.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.08506403D+01 9.08429596D-01-1.33868741D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003600506 -0.001224812 0.006445061 2 1 -0.001566424 0.001029674 -0.000866242 3 6 0.001214320 0.001508008 0.001755091 4 1 0.000306912 0.000708070 -0.000531504 5 6 -0.001838025 0.001424213 -0.001223082 6 1 -0.000332562 0.000698840 -0.000288120 7 1 0.000263537 0.000173112 0.000778632 8 6 -0.000121279 -0.002035727 0.000199386 9 1 0.000152047 -0.000253646 -0.000448032 10 1 0.000451310 -0.000551327 -0.000096540 11 16 -0.002687599 -0.001441868 0.001119520 12 6 0.000344766 0.000514291 0.000082254 13 1 0.000239179 0.000225242 -0.000189800 14 1 -0.000255065 0.000291735 -0.000310369 15 1 0.000205784 -0.000156074 0.000188579 16 6 -0.003220274 -0.000724714 -0.000868194 17 8 0.001998517 -0.000685732 0.000831748 18 7 0.000748312 -0.000557375 0.000260088 19 1 -0.000776518 0.000218844 -0.000001117 20 6 -0.000261948 0.001509973 0.000202020 21 1 -0.000341495 -0.000514072 -0.000149557 22 6 0.002024995 0.000152093 -0.000704579 23 1 0.000368250 -0.001062281 0.000984801 24 1 -0.001316931 0.000137286 -0.000220137 25 16 0.000309071 0.001139877 0.000145601 26 6 0.002816753 0.002560133 -0.003456746 27 8 -0.000620485 -0.004793905 0.000751164 28 7 -0.000769062 0.001370167 0.004231804 29 1 0.001141195 -0.000815352 -0.001408914 30 6 -0.000015670 -0.000743158 -0.001114185 31 1 0.000160592 0.000341286 -0.000271602 32 6 0.000481125 0.000644138 0.000680377 33 1 -0.000243008 0.000295034 -0.000033174 34 1 0.000394776 -0.000063592 -0.000070274 35 16 0.000396936 -0.000395548 0.000799641 36 6 -0.000983497 0.000104364 0.000903779 37 8 -0.000259839 -0.000174355 -0.000728520 38 7 0.001719153 0.000275723 -0.000436892 39 1 -0.001521120 0.001831333 0.000931864 40 6 -0.000162980 -0.000666819 -0.000002841 41 1 0.000254579 -0.000629961 -0.000326329 42 6 -0.000917926 0.000390290 0.001038428 43 1 0.000291038 0.000980127 -0.000963297 44 1 -0.000520031 0.000496564 -0.000243900 45 6 0.000252177 -0.000892756 0.000556591 46 7 -0.001659887 0.000575209 -0.000726496 47 1 0.000388154 -0.000153547 -0.000007781 48 6 0.001554770 -0.000115739 0.000523232 49 1 0.000185715 0.000266503 0.000176586 50 7 -0.001462376 -0.000010797 0.000256791 51 6 0.001911233 0.000848675 -0.000336856 52 1 -0.000528884 0.000034940 -0.000046397 53 6 0.001857052 0.001407579 0.001349193 54 8 -0.001153415 -0.001170663 -0.000061020 55 26 -0.000281989 0.001717311 -0.002161871 56 6 -0.000489684 -0.000915072 -0.003222576 57 6 -0.001002554 0.004156959 -0.000308931 58 6 -0.000672745 0.000855341 0.006196056 59 6 0.000317553 -0.001823104 0.001833438 60 7 0.002299645 0.000131267 0.002489311 61 6 -0.001286802 0.001391010 -0.000576580 62 6 -0.000246518 -0.001369000 -0.000705160 63 6 -0.000393530 -0.000757886 0.000871441 64 6 -0.000449676 -0.002874463 0.001222223 65 6 0.000239552 0.000305135 0.000025430 66 6 0.001678270 -0.000578882 0.000329967 67 6 -0.000212383 0.001208280 -0.001352680 68 6 0.004162678 -0.001831911 0.001779335 69 8 -0.004889580 0.001225883 0.002634571 70 8 0.004338429 -0.001758744 -0.006113970 71 7 -0.000876845 -0.000958786 0.001836716 72 6 -0.000049896 -0.000460671 0.000543994 73 6 -0.000161800 0.000886123 -0.001564562 74 6 0.000510820 -0.001070547 -0.002651840 75 6 0.003635685 -0.003144667 -0.002712533 76 6 -0.000238460 0.000581926 0.000157488 77 6 -0.001580469 -0.001746883 -0.000138189 78 6 0.000215699 0.000873152 -0.000263469 79 7 0.000882568 -0.001842054 -0.000988403 80 6 0.000045461 -0.001162049 -0.002715570 81 6 -0.000345502 0.001803574 0.002775887 82 6 -0.000802028 0.003497229 -0.001080670 83 6 0.000024740 -0.000122388 -0.002773549 84 6 -0.000461852 0.000010029 0.000764427 85 6 -0.001190067 -0.000001765 -0.000691405 86 6 0.000201469 0.000456999 0.000597760 87 7 -0.001112459 -0.002177161 -0.002191020 88 6 0.000166590 0.000719206 0.000853334 89 6 0.000736164 0.000785579 0.003546575 90 6 -0.002486625 0.000542863 0.001433457 91 6 0.001187293 0.001169592 -0.001323487 92 6 0.000008350 0.000068678 -0.000003651 93 6 0.000118461 0.002093986 0.001671834 94 6 0.000375631 -0.002835448 -0.002493991 95 6 -0.000338742 -0.007821690 -0.000139971 96 8 0.000019595 0.008223397 0.000340671 97 8 -0.000247065 0.001331838 -0.000218316 98 1 -0.000235874 -0.000394891 -0.000250591 99 1 0.000262484 -0.000004489 -0.000132471 100 1 -0.000050414 0.000153604 -0.000097283 101 1 0.000223333 -0.000596898 0.000068805 102 1 0.000159308 -0.000161847 0.000189866 103 1 0.000115824 -0.000332850 -0.000344637 104 1 -0.000072454 0.000188768 -0.000013202 105 1 0.000071480 0.000169681 0.000237875 106 1 0.000156762 -0.000310088 0.000231589 107 1 -0.000093955 0.000005662 -0.000374474 108 1 -0.000651692 -0.000436216 0.000043072 109 1 0.000162563 -0.000147859 0.000031786 110 1 0.000136892 0.000383182 0.000247482 111 1 -0.001648171 -0.000116728 0.000426048 112 1 -0.000082665 -0.000257776 -0.000029946 113 1 -0.000324009 0.000036927 -0.000041353 114 1 0.000206924 -0.000225590 -0.000556656 115 1 -0.000306084 -0.000114916 0.000123145 116 1 -0.000245366 -0.000248166 -0.000244549 117 1 0.000326082 -0.000605150 0.000431596 118 1 0.000149553 0.000210579 0.000330794 119 1 -0.001233137 0.000280148 0.000197246 120 1 0.000538698 0.000030658 0.000841750 121 1 0.000194351 0.000057093 -0.000611357 122 1 0.000253625 0.000428704 -0.000089411 123 1 -0.000144202 -0.000785115 -0.000536559 124 1 0.000138966 -0.000190539 -0.000391285 125 1 -0.000103055 -0.000421586 0.000446616 126 1 -0.000425619 0.000395822 -0.000149732 127 1 0.001287153 0.000506512 -0.000557662 128 1 0.000045788 0.000142356 0.000263901 129 1 0.000341156 0.000423405 -0.000121882 130 6 -0.002654965 0.003140801 -0.001787756 131 8 -0.000462320 -0.001494418 -0.000227683 132 6 0.000696333 -0.001163111 0.001046303 133 1 0.000437984 0.000198596 0.000045118 134 1 0.000065434 -0.000787935 0.000498875 135 1 0.001011794 0.001660858 -0.001734572 136 7 0.000252296 -0.000139650 -0.000317181 137 1 -0.000319531 0.000334209 -0.000496981 138 1 -0.000030305 0.000433518 0.000008787 139 6 -0.000157235 0.001111747 0.000318635 140 8 0.000240232 -0.000504589 -0.000326533 141 6 -0.000007417 0.000197668 -0.000333296 142 1 -0.000058656 -0.000142873 0.000023623 143 1 -0.000068531 0.000095618 0.000039881 144 1 0.000010369 -0.000104628 -0.000035212 145 7 -0.002750559 -0.000333104 0.001336595 146 1 0.000904934 -0.000694434 -0.002778760 147 1 0.000602776 -0.000243223 -0.000223394 148 6 -0.001037602 0.000760262 -0.000437872 149 8 0.000258781 -0.001121365 -0.000012331 150 6 0.000081479 -0.000506467 0.000534232 151 1 0.000475552 0.000673575 0.000651391 152 1 -0.000025705 -0.000045761 -0.000117865 153 1 -0.000332266 -0.000088156 -0.000119805 154 7 0.000415410 -0.000918651 -0.000529963 155 1 -0.000318536 0.000078750 0.000878242 156 1 -0.000227831 0.000438682 -0.000042254 ------------------------------------------------------------------- Cartesian Forces: Max 0.008223397 RMS 0.001351334 Leave Link 716 at Tue Apr 1 12:40:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014105889 RMS 0.002307950 Search for a local minimum. Step number 8 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23080D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 5 4 6 8 7 DE= 9.92D-04 DEPred=-4.04D-03 R=-2.46D-01 Trust test=-2.46D-01 RLast= 3.58D-01 DXMaxT set to 5.30D-02 ITU= -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00224 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00232 0.00234 0.00239 Eigenvalues --- 0.00249 0.00251 0.00259 0.00268 0.00293 Eigenvalues --- 0.00300 0.00324 0.00337 0.00341 0.00404 Eigenvalues --- 0.00455 0.00509 0.00534 0.00541 0.00587 Eigenvalues --- 0.00757 0.00770 0.00775 0.00783 0.00795 Eigenvalues --- 0.00802 0.00884 0.00937 0.00948 0.00956 Eigenvalues --- 0.00974 0.01047 0.01065 0.01079 0.01120 Eigenvalues --- 0.01127 0.01133 0.01182 0.01208 0.01245 Eigenvalues --- 0.01322 0.01348 0.01370 0.01378 0.01415 Eigenvalues --- 0.01417 0.01426 0.01464 0.01514 0.01551 Eigenvalues --- 0.01580 0.01588 0.01610 0.01644 0.01667 Eigenvalues --- 0.01691 0.01749 0.01753 0.01782 0.01847 Eigenvalues --- 0.01902 0.01915 0.01945 0.01950 0.01959 Eigenvalues --- 0.01968 0.01982 0.01997 0.02029 0.02037 Eigenvalues --- 0.02058 0.02068 0.02072 0.02113 0.02148 Eigenvalues --- 0.02152 0.02170 0.02190 0.02212 0.02246 Eigenvalues --- 0.02270 0.02290 0.02308 0.02369 0.02410 Eigenvalues --- 0.02444 0.02494 0.02525 0.02810 0.03092 Eigenvalues --- 0.03217 0.03322 0.03543 0.03640 0.03767 Eigenvalues --- 0.03846 0.03865 0.04006 0.04021 0.04128 Eigenvalues --- 0.04208 0.04303 0.04373 0.04450 0.04573 Eigenvalues --- 0.04674 0.04716 0.04868 0.04944 0.04987 Eigenvalues --- 0.05087 0.05133 0.05167 0.05207 0.05246 Eigenvalues --- 0.05333 0.05350 0.05354 0.05436 0.05451 Eigenvalues --- 0.05546 0.05618 0.05684 0.05688 0.05701 Eigenvalues --- 0.05776 0.05880 0.06192 0.06228 0.06287 Eigenvalues --- 0.06402 0.06493 0.06862 0.06932 0.07021 Eigenvalues --- 0.07029 0.07047 0.07051 0.07061 0.07112 Eigenvalues --- 0.07142 0.07177 0.07195 0.07195 0.07346 Eigenvalues --- 0.07440 0.07452 0.07531 0.07547 0.07649 Eigenvalues --- 0.07940 0.08330 0.08527 0.08885 0.09183 Eigenvalues --- 0.09319 0.09591 0.09700 0.09778 0.10087 Eigenvalues --- 0.10121 0.10659 0.11133 0.11200 0.11246 Eigenvalues --- 0.11679 0.12101 0.12265 0.12416 0.12705 Eigenvalues --- 0.12760 0.12887 0.13063 0.13090 0.13354 Eigenvalues --- 0.13474 0.13972 0.14453 0.14807 0.14820 Eigenvalues --- 0.14994 0.15374 0.15439 0.15562 0.15903 Eigenvalues --- 0.15973 0.15990 0.15991 0.15994 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16041 0.16089 0.16379 0.16520 0.16883 Eigenvalues --- 0.17287 0.17374 0.17740 0.17928 0.18388 Eigenvalues --- 0.18680 0.18820 0.18949 0.19024 0.19195 Eigenvalues --- 0.19454 0.19664 0.20169 0.20235 0.20597 Eigenvalues --- 0.20852 0.21094 0.21487 0.21954 0.22068 Eigenvalues --- 0.22176 0.22322 0.22433 0.22448 0.22799 Eigenvalues --- 0.22855 0.22886 0.22953 0.23128 0.23415 Eigenvalues --- 0.23572 0.23634 0.23714 0.23743 0.23776 Eigenvalues --- 0.23885 0.23970 0.24066 0.24229 0.24454 Eigenvalues --- 0.24657 0.24725 0.24819 0.24855 0.24901 Eigenvalues --- 0.24924 0.24926 0.24933 0.24939 0.24947 Eigenvalues --- 0.24958 0.24967 0.24972 0.24985 0.24987 Eigenvalues --- 0.24993 0.24995 0.24996 0.24997 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26461 0.27043 Eigenvalues --- 0.27424 0.27931 0.27965 0.28139 0.28243 Eigenvalues --- 0.28269 0.28354 0.28441 0.28655 0.28673 Eigenvalues --- 0.28687 0.28731 0.29509 0.29660 0.30448 Eigenvalues --- 0.30629 0.30656 0.31481 0.31605 0.32155 Eigenvalues --- 0.32383 0.32448 0.32505 0.32509 0.32601 Eigenvalues --- 0.32764 0.32804 0.33337 0.33599 0.33866 Eigenvalues --- 0.33876 0.33891 0.33918 0.33927 0.33935 Eigenvalues --- 0.33956 0.33960 0.33966 0.33968 0.33968 Eigenvalues --- 0.33993 0.34043 0.34106 0.34125 0.34144 Eigenvalues --- 0.34172 0.34176 0.34181 0.34212 0.34227 Eigenvalues --- 0.34240 0.34253 0.34266 0.34275 0.34280 Eigenvalues --- 0.34317 0.34328 0.34336 0.34344 0.34362 Eigenvalues --- 0.34366 0.34373 0.34376 0.34408 0.34412 Eigenvalues --- 0.34417 0.34422 0.34427 0.34430 0.34446 Eigenvalues --- 0.34455 0.34476 0.34521 0.34538 0.34543 Eigenvalues --- 0.34566 0.34610 0.34631 0.34651 0.34665 Eigenvalues --- 0.34668 0.34680 0.34716 0.34743 0.34898 Eigenvalues --- 0.35087 0.35463 0.35555 0.35596 0.35648 Eigenvalues --- 0.35764 0.36142 0.36291 0.36755 0.36859 Eigenvalues --- 0.37226 0.37407 0.37527 0.37772 0.38445 Eigenvalues --- 0.38663 0.39353 0.39657 0.41394 0.41909 Eigenvalues --- 0.42078 0.42363 0.43062 0.43656 0.43967 Eigenvalues --- 0.44621 0.44729 0.45252 0.45340 0.45380 Eigenvalues --- 0.45498 0.45940 0.45997 0.46038 0.46082 Eigenvalues --- 0.46255 0.47216 0.47609 0.48443 0.48643 Eigenvalues --- 0.48749 0.48996 0.49089 0.49226 0.49334 Eigenvalues --- 0.50049 0.51064 0.51348 0.52031 0.52122 Eigenvalues --- 0.52303 0.53118 0.54009 0.54316 0.55342 Eigenvalues --- 0.56896 0.58621 0.76221 0.81763 0.82893 Eigenvalues --- 0.84883 0.88114 0.89476 0.90650 0.91309 Eigenvalues --- 0.91515 0.92232 0.92951 1.20646 1.27108 Eigenvalues --- 4.38389 32.95427 RFO step: Lambda=-6.70802100D-03 EMin= 2.03607259D-03 Quartic linear search produced a step of -0.58674. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.07722044 RMS(Int)= 0.00064825 Iteration 2 RMS(Cart)= 0.00240479 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00001368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001368 ITry= 1 IFail=0 DXMaxC= 5.06D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98631 -0.00085 -0.00730 0.00051 -0.00680 1.97952 R2 2.75237 -0.00038 -0.00116 0.00139 0.00023 2.75260 R3 2.60393 -0.00259 0.00123 -0.00173 -0.00049 2.60344 R4 2.07537 -0.00009 -0.00055 0.00011 -0.00044 2.07494 R5 2.91699 0.00071 0.00143 -0.00313 -0.00170 2.91529 R6 2.91115 0.00145 0.00012 0.00128 0.00140 2.91255 R7 2.07534 -0.00033 -0.00035 0.00004 -0.00031 2.07502 R8 2.06922 -0.00034 -0.00081 0.00002 -0.00080 2.06842 R9 2.89043 -0.00221 -0.00286 0.00070 -0.00216 2.88826 R10 2.06102 0.00012 0.00002 0.00035 0.00037 2.06138 R11 2.06649 0.00006 0.00010 0.00015 0.00025 2.06673 R12 3.47972 -0.00352 -0.00191 0.00212 0.00021 3.47993 R13 3.44797 0.00035 0.00024 0.00015 0.00039 3.44836 R14 4.66636 0.00117 -0.01163 0.00883 -0.00280 4.66357 R15 2.06744 -0.00030 -0.00020 -0.00010 -0.00030 2.06714 R16 2.06377 0.00004 -0.00021 0.00001 -0.00020 2.06356 R17 2.06817 -0.00015 -0.00014 -0.00006 -0.00020 2.06797 R18 2.32816 -0.00167 -0.00013 -0.00088 -0.00100 2.32716 R19 2.56822 -0.00044 -0.00146 -0.00003 -0.00149 2.56673 R20 1.91793 0.00004 -0.00010 -0.00003 -0.00013 1.91780 R21 2.76298 0.00030 -0.00121 -0.00005 -0.00126 2.76172 R22 2.59406 0.00042 0.00182 -0.00023 0.00159 2.59566 R23 2.06648 0.00032 -0.00013 0.00041 0.00028 2.06676 R24 2.91635 -0.00451 -0.00138 0.00079 -0.00060 2.91575 R25 2.90963 -0.00252 -0.00010 -0.00070 -0.00080 2.90882 R26 2.07191 -0.00020 -0.00008 -0.00017 -0.00025 2.07166 R27 2.06749 -0.00023 -0.00003 -0.00023 -0.00026 2.06723 R28 3.45715 -0.00272 -0.00038 -0.00016 -0.00054 3.45661 R29 3.57083 0.00186 -0.00490 0.00209 -0.00280 3.56803 R30 2.32551 0.00336 0.00083 0.00144 0.00227 2.32778 R31 2.55353 -0.00147 -0.00193 -0.00055 -0.00248 2.55105 R32 1.91667 -0.00084 -0.00014 -0.00041 -0.00055 1.91612 R33 2.75140 -0.00188 0.00013 -0.00052 -0.00038 2.75102 R34 2.58271 -0.00068 0.00198 0.00006 0.00204 2.58475 R35 2.07169 -0.00008 -0.00001 -0.00014 -0.00015 2.07154 R36 2.90840 -0.00178 -0.00060 0.00010 -0.00049 2.90791 R37 2.91262 -0.00077 0.00081 -0.00043 0.00037 2.91299 R38 2.06706 -0.00007 -0.00004 -0.00008 -0.00012 2.06694 R39 2.06640 0.00012 -0.00000 0.00013 0.00013 2.06653 R40 3.47957 -0.00135 -0.00016 0.00062 0.00045 3.48002 R41 3.56624 0.00034 -0.00513 0.00327 -0.00185 3.56439 R42 2.33531 -0.00062 -0.00093 -0.00047 -0.00140 2.33391 R43 2.56545 0.00055 0.00092 0.00007 0.00100 2.56645 R44 1.93234 0.00115 -0.00002 -0.00022 -0.00024 1.93209 R45 2.75822 0.00102 -0.00106 0.00132 0.00026 2.75848 R46 2.06638 0.00026 -0.00004 0.00014 0.00010 2.06649 R47 2.91429 0.00266 0.00048 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-0.01256 D317 -0.00329 0.00299 0.00026 0.00027 0.00052 -0.00277 D318 -3.13301 0.00132 0.00061 0.00186 0.00247 -3.13054 D319 0.00875 -0.00173 0.00221 0.00072 0.00293 0.01167 D320 -3.11706 -0.00230 0.00470 0.00007 0.00478 -3.11228 D321 3.13764 0.00008 0.00181 -0.00096 0.00085 3.13849 D322 0.01183 -0.00050 0.00430 -0.00161 0.00270 0.01454 D323 -0.70677 0.00101 -0.00041 -0.00074 -0.00115 -0.70792 D324 1.37036 0.00110 0.00060 -0.00146 -0.00086 1.36950 D325 -2.79975 0.00113 -0.00052 -0.00060 -0.00112 -2.80087 D326 2.44955 -0.00106 0.00004 0.00123 0.00128 2.45083 D327 -1.75651 -0.00097 0.00105 0.00052 0.00157 -1.75494 D328 0.35657 -0.00094 -0.00007 0.00137 0.00131 0.35788 D329 3.08305 0.00175 -0.00171 0.00115 -0.00056 3.08250 D330 -0.01171 -0.00004 -0.00410 -0.00152 -0.00562 -0.01733 D331 -0.07350 0.00231 -0.00412 0.00180 -0.00231 -0.07581 D332 3.11492 0.00052 -0.00652 -0.00086 -0.00738 3.10754 D333 -1.10422 0.00858 0.01621 -0.00271 0.01350 -1.09072 D334 1.02155 0.00524 0.01526 0.00097 0.01623 1.03778 D335 3.13072 0.00664 0.01137 0.00666 0.01803 -3.13444 D336 2.05583 0.00789 0.01917 -0.00349 0.01568 2.07150 D337 -2.10159 0.00455 0.01822 0.00018 0.01841 -2.08318 D338 0.00759 0.00594 0.01434 0.00587 0.02020 0.02779 D339 1.12491 -0.00167 -0.00273 0.00310 0.00037 1.12527 D340 -3.08190 -0.00172 -0.00041 0.00095 0.00054 -3.08136 D341 -0.99497 -0.00170 -0.00100 0.00151 0.00051 -0.99446 D342 -1.06627 0.00065 -0.00374 0.00423 0.00049 -1.06578 D343 1.01011 0.00060 -0.00142 0.00208 0.00066 1.01077 D344 3.09704 0.00062 -0.00201 0.00264 0.00063 3.09767 D345 3.08834 0.00110 0.00017 -0.00065 -0.00048 3.08786 D346 -1.11846 0.00105 0.00249 -0.00280 -0.00031 -1.11877 D347 0.96847 0.00106 0.00190 -0.00224 -0.00034 0.96813 D348 0.03481 0.00023 0.00426 -0.00005 0.00421 0.03902 D349 -3.07419 -0.00024 0.00156 0.00083 0.00239 -3.07180 D350 3.10444 0.00068 0.00641 -0.00113 0.00528 3.10971 D351 -0.00457 0.00020 0.00370 -0.00025 0.00346 -0.00111 D352 -0.07105 0.00032 -0.00316 0.00369 0.00053 -0.07052 D353 3.07379 0.00121 -0.00021 0.00014 -0.00007 3.07372 D354 -3.14128 -0.00015 -0.00520 0.00483 -0.00035 3.14155 D355 0.00357 0.00074 -0.00224 0.00128 -0.00096 0.00261 D356 -3.10563 -0.00148 -0.00648 -0.00001 -0.00649 -3.11212 D357 -0.01238 -0.00053 -0.00413 0.00180 -0.00233 -0.01471 D358 0.00384 -0.00108 -0.00379 -0.00091 -0.00470 -0.00086 D359 3.09709 -0.00014 -0.00144 0.00090 -0.00053 3.09655 D360 -0.00152 0.00146 0.00225 0.00162 0.00386 0.00234 D361 3.10780 0.00237 0.00398 0.00329 0.00726 3.11506 D362 -3.09104 0.00040 -0.00015 -0.00046 -0.00061 -3.09165 D363 0.01828 0.00131 0.00158 0.00121 0.00279 0.02107 D364 -0.94275 -0.00059 -0.00260 0.00060 -0.00200 -0.94475 D365 1.14082 -0.00064 -0.00183 -0.00027 -0.00210 1.13871 D366 -3.03167 -0.00048 -0.00242 0.00054 -0.00188 -3.03355 D367 2.13855 0.00061 0.00026 0.00290 0.00316 2.14171 D368 -2.06107 0.00056 0.00103 0.00203 0.00305 -2.05801 D369 0.04963 0.00073 0.00044 0.00284 0.00328 0.05290 D370 -3.13954 -0.00052 0.00289 -0.00546 -0.00256 3.14109 D371 -0.00123 -0.00142 -0.00009 -0.00186 -0.00195 -0.00318 D372 0.03214 -0.00161 0.00122 -0.00701 -0.00578 0.02635 D373 -3.11274 -0.00251 -0.00176 -0.00341 -0.00517 -3.11791 D374 -1.09148 -0.00216 -0.00344 -0.01425 -0.01767 -1.10915 D375 1.06246 -0.00144 -0.00173 -0.01153 -0.01325 1.04921 D376 -3.11749 -0.00192 -0.00489 -0.01044 -0.01532 -3.13280 D377 2.01272 -0.00100 -0.00142 -0.01232 -0.01372 1.99900 D378 -2.11652 -0.00028 0.00029 -0.00961 -0.00931 -2.12583 D379 -0.01328 -0.00076 -0.00287 -0.00852 -0.01137 -0.02465 D380 1.15118 0.00226 -0.00228 0.00500 0.00273 1.15391 D381 -3.04975 0.00223 -0.00019 0.00309 0.00290 -3.04685 D382 -0.96676 0.00225 -0.00068 0.00357 0.00289 -0.96387 D383 -1.06645 -0.00187 -0.00299 0.00086 -0.00213 -1.06858 D384 1.01580 -0.00190 -0.00089 -0.00105 -0.00195 1.01384 D385 3.09879 -0.00188 -0.00139 -0.00058 -0.00197 3.09682 D386 3.09850 -0.00029 -0.00002 0.00017 0.00015 3.09866 D387 -1.10243 -0.00032 0.00207 -0.00174 0.00033 -1.10210 D388 0.98056 -0.00030 0.00158 -0.00127 0.00031 0.98088 D389 0.00913 0.00024 -0.00185 0.00259 0.00073 0.00986 D390 -3.13906 -0.00047 -0.00347 0.00448 0.00099 -3.13807 D391 -3.11095 -0.00008 -0.00017 -0.00208 -0.00226 -3.11321 D392 0.02405 -0.00079 -0.00179 -0.00020 -0.00200 0.02205 D393 -0.01507 0.00179 0.00781 -0.00582 0.00199 -0.01308 D394 3.13233 0.00109 0.00325 -0.00146 0.00178 3.13411 D395 3.10486 0.00211 0.00607 -0.00113 0.00495 3.10981 D396 -0.03093 0.00141 0.00151 0.00323 0.00474 -0.02619 D397 3.12680 -0.00075 -0.00016 -0.00102 -0.00118 3.12562 D398 -0.00680 -0.00029 -0.00035 0.00114 0.00079 -0.00601 D399 -0.00822 -0.00005 0.00147 -0.00292 -0.00144 -0.00966 D400 3.14137 0.00041 0.00129 -0.00076 0.00053 -3.14128 D401 -0.01029 0.00083 -0.00043 0.00453 0.00410 -0.00619 D402 -3.13530 0.00098 0.00428 -0.00123 0.00307 -3.13224 D403 3.12292 0.00035 -0.00024 0.00226 0.00203 3.12495 D404 -0.00209 0.00049 0.00448 -0.00350 0.00100 -0.00109 D405 -0.97079 -0.00030 -0.00004 -0.00146 -0.00150 -0.97229 D406 1.12625 -0.00033 0.00045 -0.00192 -0.00148 1.12477 D407 -3.07055 -0.00030 0.00056 -0.00193 -0.00137 -3.07192 D408 2.18054 0.00027 -0.00028 0.00121 0.00092 2.18147 D409 -2.00561 0.00024 0.00020 0.00074 0.00095 -2.00466 D410 0.08078 0.00027 0.00031 0.00074 0.00105 0.08183 D411 -3.10972 -0.00210 -0.00505 -0.00073 -0.00580 -3.11552 D412 0.02621 -0.00141 -0.00060 -0.00499 -0.00561 0.02060 D413 0.01674 -0.00222 -0.00945 0.00457 -0.00487 0.01187 D414 -3.13051 -0.00154 -0.00500 0.00030 -0.00468 -3.13520 D415 1.87879 -0.00079 -0.01756 0.01481 -0.00276 1.87603 D416 -2.35245 -0.00048 -0.01025 0.00961 -0.00063 -2.35308 D417 -0.29756 -0.00011 -0.00413 0.00460 0.00048 -0.29707 D418 -1.24356 -0.00065 -0.01201 0.00804 -0.00398 -1.24754 D419 0.80838 -0.00034 -0.00470 0.00284 -0.00185 0.80653 D420 2.86328 0.00002 0.00143 -0.00216 -0.00074 2.86254 D421 2.22206 -0.00027 0.01180 -0.01129 0.00054 2.22260 D422 -1.89524 0.00039 0.01012 -0.00905 0.00110 -1.89414 D423 0.16342 -0.00076 0.01652 -0.01671 -0.00017 0.16325 D424 0.12961 -0.00021 0.00487 -0.00561 -0.00074 0.12888 D425 2.29550 0.00045 0.00319 -0.00337 -0.00017 2.29533 D426 -1.92903 -0.00070 0.00959 -0.01103 -0.00145 -1.93047 D427 -1.89287 -0.00066 0.00085 -0.00229 -0.00146 -1.89434 D428 0.27301 -0.00000 -0.00082 -0.00005 -0.00090 0.27211 D429 2.33167 -0.00115 0.00557 -0.00771 -0.00217 2.32950 D430 2.66201 0.00068 -0.01201 0.02137 0.00936 2.67137 D431 -0.50640 -0.00069 -0.02220 0.02268 0.00047 -0.50593 D432 0.47028 0.00056 -0.01086 0.02137 0.01051 0.48078 D433 -2.69814 -0.00081 -0.02106 0.02268 0.00162 -2.69652 D434 -1.52839 0.00157 -0.00823 0.02188 0.01366 -1.51474 D435 1.58637 0.00020 -0.01843 0.02319 0.00477 1.59114 D436 -1.76102 -0.00146 0.00225 -0.01514 -0.01289 -1.77391 D437 0.31963 -0.00087 0.00483 -0.01576 -0.01093 0.30869 D438 2.46760 -0.00216 0.00435 -0.01839 -0.01403 2.45357 D439 1.29825 0.00009 0.01125 -0.01495 -0.00371 1.29455 D440 -2.90428 0.00068 0.01382 -0.01557 -0.00175 -2.90603 D441 -0.75631 -0.00061 0.01335 -0.01820 -0.00485 -0.76116 D442 -2.15889 -0.00010 -0.00036 -0.00056 -0.00092 -2.15981 D443 -0.03496 -0.00006 -0.00067 -0.00022 -0.00089 -0.03585 D444 2.08823 -0.00008 -0.00022 -0.00060 -0.00083 2.08741 D445 0.95745 0.00000 0.00143 -0.00136 0.00007 0.95753 D446 3.08138 0.00005 0.00113 -0.00101 0.00011 3.08149 D447 -1.07861 0.00002 0.00157 -0.00140 0.00017 -1.07844 D448 -0.79856 -0.00016 0.00382 -0.00653 -0.00271 -0.80126 D449 1.30130 -0.00016 0.00276 -0.00502 -0.00226 1.29904 D450 -2.91452 -0.00013 0.00195 -0.00419 -0.00224 -2.91676 D451 2.34872 0.00011 0.00391 -0.00430 -0.00038 2.34834 D452 -1.83461 0.00010 0.00285 -0.00279 0.00007 -1.83455 D453 0.23275 0.00013 0.00204 -0.00196 0.00009 0.23284 Item Value Threshold Converged? Maximum Force 0.014106 0.002500 NO RMS Force 0.002308 0.001667 NO Maximum Displacement 0.506081 0.010000 NO RMS Displacement 0.078353 0.006667 NO Predicted change in Energy=-3.083445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 12:40:37 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.602667 -1.628403 2.229946 2 1 0 16.298644 -1.962437 1.521904 3 6 0 15.069734 -0.285578 2.044137 4 1 0 15.152056 0.248626 2.999897 5 6 0 15.835014 0.461260 0.932146 6 1 0 16.048259 -0.256459 0.128945 7 1 0 15.185859 1.242550 0.524409 8 6 0 17.194173 1.035499 1.330837 9 1 0 17.845492 0.233813 1.681560 10 1 0 17.671413 1.490540 0.458318 11 16 0 17.218571 2.282658 2.685505 12 6 0 16.070151 3.523385 1.998769 13 1 0 15.060314 3.105181 1.955022 14 1 0 16.089190 4.376847 2.679712 15 1 0 16.392619 3.851502 1.005846 16 6 0 13.563540 -0.257036 1.718502 17 8 0 12.941189 0.797551 1.587882 18 7 0 21.083553 10.685322 0.112224 19 1 0 20.971533 10.657221 -0.896039 20 6 0 21.002753 9.380525 0.765514 21 1 0 20.021348 9.246288 1.229162 22 6 0 21.260050 8.275910 -0.280583 23 1 0 22.250231 8.425225 -0.726750 24 1 0 21.251814 7.293862 0.201290 25 16 0 20.084698 8.254489 -1.681980 26 6 0 22.020050 9.212879 1.908490 27 8 0 21.723828 8.520855 2.883534 28 7 0 21.486397 9.458613 6.094715 29 1 0 20.500088 9.516242 5.866673 30 6 0 21.889992 8.376835 6.981365 31 1 0 22.124596 8.764416 7.979574 32 6 0 20.784578 7.310189 7.072058 33 1 0 20.626578 6.844471 6.095079 34 1 0 21.103916 6.537370 7.776790 35 16 0 19.179325 8.033005 7.612421 36 6 0 23.192162 7.706252 6.500895 37 8 0 24.066008 7.371603 7.306967 38 7 0 23.268776 7.458686 5.167743 39 1 0 22.609065 7.903184 4.525447 40 6 0 24.509252 6.954228 4.586761 41 1 0 24.943782 6.278110 5.328295 42 6 0 24.276158 6.217919 3.251897 43 1 0 23.961441 6.951236 2.506742 44 1 0 25.249380 5.837949 2.911351 45 6 0 23.269443 5.110480 3.296896 46 7 0 23.571578 3.802866 3.656559 47 1 0 24.478184 3.447684 3.920122 48 6 0 22.431200 3.063141 3.573446 49 1 0 22.374699 2.005613 3.783584 50 7 0 21.421318 3.818792 3.187658 51 6 0 21.925249 5.089503 3.014173 52 1 0 21.293938 5.910105 2.711805 53 6 0 25.445895 8.172477 4.415712 54 8 0 25.535362 8.818584 3.368590 55 26 0 19.513743 3.164238 2.898334 56 6 0 20.306100 -0.072980 3.703143 57 6 0 20.349996 2.553189 -0.351197 58 6 0 18.517761 6.345713 2.047545 59 6 0 18.915395 3.840506 6.179750 60 7 0 20.203756 1.565163 1.880558 61 6 0 20.390827 0.289925 2.360527 62 6 0 20.733833 -0.631105 1.273979 63 6 0 20.838077 0.136888 0.147186 64 6 0 20.481029 1.497511 0.540901 65 6 0 21.156970 -0.288769 -1.253980 66 6 0 20.780774 -2.127303 1.408154 67 6 0 19.366768 -2.758450 1.422139 68 6 0 18.557528 -2.565812 0.108552 69 8 0 19.195480 -2.613492 -0.966780 70 8 0 17.292078 -2.430531 0.236315 71 7 0 19.416074 4.248013 1.166740 72 6 0 19.835494 3.823776 -0.067339 73 6 0 19.645041 4.862764 -1.055893 74 6 0 19.091544 5.937700 -0.389192 75 6 0 18.970125 5.533310 1.006989 76 6 0 19.989010 4.718305 -2.512106 77 6 0 18.660133 7.264559 -0.936558 78 6 0 17.575334 7.182961 -2.022675 79 7 0 18.810245 4.778673 3.922781 80 6 0 18.473946 6.005710 3.401081 81 6 0 18.102679 6.923389 4.456100 82 6 0 18.220803 6.221001 5.637958 83 6 0 18.667862 4.881405 5.276069 84 6 0 17.735247 8.363119 4.227270 85 6 0 17.994115 6.678435 7.048374 86 6 0 16.571821 7.179849 7.342824 87 7 0 19.626495 2.106536 4.605091 88 6 0 19.343806 2.557399 5.871711 89 6 0 19.548511 1.495801 6.849667 90 6 0 19.948367 0.388135 6.155566 91 6 0 19.973579 0.793175 4.747152 92 6 0 19.332493 1.641216 8.327453 93 6 0 20.289303 -0.990759 6.632417 94 6 0 19.230960 -2.072724 6.288008 95 6 0 19.851661 -3.322042 5.551246 96 8 0 19.235945 -4.403377 5.705841 97 8 0 20.879867 -3.085345 4.852925 98 1 0 19.918262 2.469098 8.753699 99 1 0 18.277943 1.837409 8.568771 100 1 0 19.620697 0.726069 8.854097 101 1 0 18.521713 8.888577 3.667946 102 1 0 16.808545 8.462326 3.643812 103 1 0 17.594972 8.900799 5.168356 104 1 0 20.936716 4.182868 -2.643419 105 1 0 19.225075 4.144689 -3.056902 106 1 0 20.092460 5.691068 -3.001100 107 1 0 20.255360 -0.308908 -1.875847 108 1 0 21.894188 0.382685 -1.720065 109 1 0 21.545949 -1.308004 -1.269315 110 1 0 18.681134 -2.406595 7.174057 111 1 0 18.484045 -1.655556 5.600629 112 1 0 16.309044 8.047090 6.730381 113 1 0 15.860637 6.378191 7.117351 114 1 0 16.459867 7.455909 8.398951 115 1 0 17.918019 6.618278 -2.894316 116 1 0 16.701739 6.667808 -1.610166 117 1 0 17.265801 8.182052 -2.355587 118 1 0 19.486973 -3.838643 1.586072 119 1 0 18.806184 -2.383835 2.283448 120 1 0 21.211935 -1.324731 6.142178 121 1 0 20.474000 -0.969872 7.715145 122 1 0 21.332871 -2.556351 0.566075 123 1 0 21.285215 -2.416653 2.338446 124 1 0 18.733764 4.037615 7.231638 125 1 0 18.197667 7.352413 1.797849 126 1 0 20.619328 2.348340 -1.382062 127 1 0 20.512802 -1.111780 3.970545 128 1 0 18.193116 5.846324 7.726406 129 1 0 18.270462 7.885116 -0.126143 130 6 0 15.660090 -2.179564 3.491264 131 8 0 15.146209 -1.652411 4.478040 132 6 0 16.326978 -3.546275 3.540319 133 1 0 15.540018 -4.311309 3.605106 134 1 0 16.922947 -3.739111 2.644280 135 1 0 16.958088 -3.650783 4.429682 136 7 0 12.986827 -1.478474 1.575841 137 1 0 13.551949 -2.302637 1.728321 138 1 0 11.991117 -1.543030 1.431352 139 6 0 20.629098 11.811024 0.754825 140 8 0 20.370223 11.829398 1.951533 141 6 0 20.497670 13.053931 -0.114486 142 1 0 21.090992 13.859597 0.329104 143 1 0 20.819660 12.901707 -1.149384 144 1 0 19.452057 13.378751 -0.110398 145 7 0 23.236251 9.768521 1.722754 146 1 0 24.004758 9.539352 2.355630 147 1 0 23.403927 10.357343 0.920912 148 6 0 22.284689 10.553774 5.909779 149 8 0 23.443072 10.589124 6.322097 150 6 0 21.633837 11.712914 5.174157 151 1 0 21.086837 11.390324 4.283301 152 1 0 20.926810 12.225004 5.839981 153 1 0 22.412025 12.421514 4.884189 154 7 0 26.136141 8.488306 5.544153 155 1 0 25.757991 8.125891 6.418977 156 1 0 26.511917 9.428732 5.572246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332640 0.0151961 0.0137226 Leave Link 202 at Tue Apr 1 12:40:37 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18821.0211517852 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 12:40:37 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75594 LenP2D= 219803. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.38D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1293 1294 1300 1304 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 12:40:41 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 12:40:41 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= 0.000025 -0.019272 0.006970 Rot= 1.000000 -0.000528 -0.000141 -0.000369 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001741 0.005267 -0.030682 Rot= 1.000000 0.000342 0.000453 0.000216 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.13D-01 Max alpha theta= 4.219 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 12:40:44 2025, MaxMem= 4026531840 cpu: 55.5 elap: 3.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.85534736460 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.85534736460 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 1.06D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.042 Goal= None Shift= 0.000 GapD= 86.042 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.33D-04 MaxDP=1.43D-02 OVMax= 1.52D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -5072.87390824831 Delta-E= -0.018560883713 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87390824831 IErMin= 2 ErrMin= 3.76D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 1.06D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: -0.410D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.408D-01 0.104D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=3.36D-03 DE=-1.86D-02 OVMax= 5.08D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 1.05D+00 E= -5072.87375840346 Delta-E= 0.000149844851 Rises=F Damp=F DIIS: error= 6.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87390824831 IErMin= 2 ErrMin= 3.76D-04 ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-04 BMatP= 2.76D-04 IDIUse=3 WtCom= 2.83D-01 WtEn= 7.17D-01 Coeff-Com: -0.458D-01 0.655D+00 0.391D+00 Coeff-En: 0.000D+00 0.603D+00 0.397D+00 Coeff: -0.130D-01 0.618D+00 0.395D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=2.84D-03 DE= 1.50D-04 OVMax= 6.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 1.07D+00 3.89D-01 E= -5072.87418915494 Delta-E= -0.000430751476 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87418915494 IErMin= 4 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: -0.262D-01 0.328D+00 0.295D+00 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.154D+00 0.846D+00 Coeff: -0.262D-01 0.327D+00 0.295D+00 0.404D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.87D-03 DE=-4.31D-04 OVMax= 3.86D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.56D-06 CP: 1.00D+00 1.07D+00 4.92D-01 3.97D-01 E= -5072.87423469639 Delta-E= -0.000045541452 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87423469639 IErMin= 4 ErrMin= 2.74D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: -0.138D-01 0.156D+00 0.188D+00 0.387D+00 0.283D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.350D+00 0.650D+00 Coeff: -0.137D-01 0.155D+00 0.188D+00 0.387D+00 0.284D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=1.31D-03 DE=-4.55D-05 OVMax= 2.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 1.07D+00 4.93D-01 5.01D-01 4.37D-01 E= -5072.87427098507 Delta-E= -0.000036288686 Rises=F Damp=F DIIS: error= 7.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87427098507 IErMin= 6 ErrMin= 7.83D-05 ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 6.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-02 0.465D-01 0.813D-01 0.221D+00 0.234D+00 0.422D+00 Coeff: -0.476D-02 0.465D-01 0.813D-01 0.221D+00 0.234D+00 0.422D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=3.29D-04 DE=-3.63D-05 OVMax= 9.90D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.07D+00 4.89D-01 5.79D-01 4.73D-01 CP: 5.19D-01 E= -5072.87427479864 Delta-E= -0.000003813569 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87427479864 IErMin= 7 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-07 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-03 0.288D-02 0.231D-01 0.892D-01 0.119D+00 0.320D+00 Coeff-Com: 0.447D+00 Coeff: -0.834D-03 0.288D-02 0.231D-01 0.892D-01 0.119D+00 0.320D+00 Coeff: 0.447D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.16D-04 DE=-3.81D-06 OVMax= 6.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 1.00D+00 1.07D+00 4.99D-01 5.66D-01 5.17D-01 CP: 6.71D-01 5.10D-01 E= -5072.87427586330 Delta-E= -0.000001064658 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87427586330 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 9.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-03-0.955D-02-0.242D-02 0.137D-01 0.338D-01 0.137D+00 Coeff-Com: 0.335D+00 0.492D+00 Coeff: 0.503D-03-0.955D-02-0.242D-02 0.137D-01 0.338D-01 0.137D+00 Coeff: 0.335D+00 0.492D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.64D-07 MaxDP=1.02D-04 DE=-1.06D-06 OVMax= 2.38D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 1.07D+00 4.99D-01 5.78D-01 5.22D-01 CP: 6.82D-01 7.48D-01 8.96D-01 E= -5072.87427618391 Delta-E= -0.000000320608 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87427618391 IErMin= 9 ErrMin= 4.54D-06 ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.618D-02-0.610D-02-0.103D-01-0.499D-02 0.127D-01 Coeff-Com: 0.985D-01 0.274D+00 0.642D+00 Coeff: 0.454D-03-0.618D-02-0.610D-02-0.103D-01-0.499D-02 0.127D-01 Coeff: 0.985D-01 0.274D+00 0.642D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=1.01D-04 DE=-3.21D-07 OVMax= 2.19D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.07D+00 4.99D-01 5.79D-01 5.34D-01 CP: 7.20D-01 8.18D-01 1.19D+00 1.18D+00 E= -5072.87427629628 Delta-E= -0.000000112366 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87427629628 IErMin=10 ErrMin= 3.55D-06 ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-04 0.354D-03-0.274D-02-0.124D-01-0.178D-01-0.511D-01 Coeff-Com: -0.831D-01-0.384D-01 0.408D+00 0.797D+00 Coeff: 0.702D-04 0.354D-03-0.274D-02-0.124D-01-0.178D-01-0.511D-01 Coeff: -0.831D-01-0.384D-01 0.408D+00 0.797D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=1.20D-04 DE=-1.12D-07 OVMax= 2.59D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.07D+00 4.99D-01 5.82D-01 5.43D-01 CP: 7.49D-01 9.20D-01 1.48D+00 1.78D+00 1.06D+00 E= -5072.87427638217 Delta-E= -0.000000085893 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87427638217 IErMin=11 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-03 0.509D-02 0.194D-02-0.438D-02-0.140D-01-0.592D-01 Coeff-Com: -0.155D+00-0.241D+00-0.713D-01 0.781D+00 0.757D+00 Coeff: -0.270D-03 0.509D-02 0.194D-02-0.438D-02-0.140D-01-0.592D-01 Coeff: -0.155D+00-0.241D+00-0.713D-01 0.781D+00 0.757D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.36D-07 MaxDP=1.35D-04 DE=-8.59D-08 OVMax= 2.90D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 1.07D+00 5.00D-01 5.86D-01 5.54D-01 CP: 7.80D-01 1.03D+00 1.83D+00 2.32D+00 1.81D+00 CP: 9.20D-01 E= -5072.87427643652 Delta-E= -0.000000054351 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87427643652 IErMin=12 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 8.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-03 0.331D-02 0.204D-02 0.601D-03-0.436D-02-0.246D-01 Coeff-Com: -0.795D-01-0.150D+00-0.166D+00 0.293D+00 0.506D+00 0.620D+00 Coeff: -0.200D-03 0.331D-02 0.204D-02 0.601D-03-0.436D-02-0.246D-01 Coeff: -0.795D-01-0.150D+00-0.166D+00 0.293D+00 0.506D+00 0.620D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=5.30D-05 DE=-5.44D-08 OVMax= 1.13D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 1.07D+00 5.00D-01 5.87D-01 5.57D-01 CP: 7.94D-01 1.06D+00 1.96D+00 2.57D+00 2.01D+00 CP: 1.23D+00 7.67D-01 E= -5072.87427644608 Delta-E= -0.000000009561 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87427644608 IErMin=13 ErrMin= 6.95D-07 ErrMax= 6.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-04 0.108D-02 0.969D-03 0.155D-02 0.339D-03-0.283D-02 Coeff-Com: -0.183D-01-0.477D-01-0.102D+00 0.125D-01 0.173D+00 0.455D+00 Coeff-Com: 0.526D+00 Coeff: -0.764D-04 0.108D-02 0.969D-03 0.155D-02 0.339D-03-0.283D-02 Coeff: -0.183D-01-0.477D-01-0.102D+00 0.125D-01 0.173D+00 0.455D+00 Coeff: 0.526D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=1.77D-05 DE=-9.56D-09 OVMax= 3.78D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.07D+00 5.00D-01 5.88D-01 5.59D-01 CP: 7.97D-01 1.08D+00 2.00D+00 2.64D+00 2.12D+00 CP: 1.28D+00 1.01D+00 5.27D-01 E= -5072.87427644733 Delta-E= -0.000000001248 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87427644733 IErMin=14 ErrMin= 5.07D-07 ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 7.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04 0.543D-04 0.272D-03 0.108D-02 0.131D-02 0.385D-02 Coeff-Com: 0.483D-02-0.172D-02-0.418D-01-0.621D-01 0.160D-01 0.217D+00 Coeff-Com: 0.426D+00 0.435D+00 Coeff: -0.130D-04 0.543D-04 0.272D-03 0.108D-02 0.131D-02 0.385D-02 Coeff: 0.483D-02-0.172D-02-0.418D-01-0.621D-01 0.160D-01 0.217D+00 Coeff: 0.426D+00 0.435D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=5.31D-06 DE=-1.25D-09 OVMax= 1.13D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 9.82D-09 CP: 1.00D+00 1.07D+00 5.00D-01 5.88D-01 5.59D-01 CP: 7.98D-01 1.08D+00 2.01D+00 2.66D+00 2.14D+00 CP: 1.32D+00 1.01D+00 7.62D-01 4.47D-01 E= -5072.87427644664 Delta-E= 0.000000000691 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87427644733 IErMin=15 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-05-0.154D-03 0.214D-04 0.490D-03 0.830D-03 0.320D-02 Coeff-Com: 0.645D-02 0.701D-02-0.114D-01-0.453D-01-0.189D-01 0.728D-01 Coeff-Com: 0.206D+00 0.308D+00 0.471D+00 Coeff: 0.421D-05-0.154D-03 0.214D-04 0.490D-03 0.830D-03 0.320D-02 Coeff: 0.645D-02 0.701D-02-0.114D-01-0.453D-01-0.189D-01 0.728D-01 Coeff: 0.206D+00 0.308D+00 0.471D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=1.18D-06 DE= 6.91D-10 OVMax= 2.78D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.11D-09 CP: 1.00D+00 1.07D+00 5.00D-01 5.88D-01 5.59D-01 CP: 7.99D-01 1.08D+00 2.02D+00 2.67D+00 2.14D+00 CP: 1.33D+00 1.03D+00 7.49D-01 5.93D-01 6.44D-01 E= -5072.87427644778 Delta-E= -0.000000001139 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87427644778 IErMin=16 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-05-0.988D-04-0.267D-04 0.138D-03 0.291D-03 0.135D-02 Coeff-Com: 0.312D-02 0.445D-02-0.457D-03-0.176D-01-0.137D-01 0.101D-01 Coeff-Com: 0.583D-01 0.118D+00 0.286D+00 0.551D+00 Coeff: 0.432D-05-0.988D-04-0.267D-04 0.138D-03 0.291D-03 0.135D-02 Coeff: 0.312D-02 0.445D-02-0.457D-03-0.176D-01-0.137D-01 0.101D-01 Coeff: 0.583D-01 0.118D+00 0.286D+00 0.551D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.69D-09 MaxDP=6.65D-07 DE=-1.14D-09 OVMax= 1.24D-06 SCF Done: E(RB3LYP) = -5072.87427645 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0158 KE= 4.994015810175D+03 PE=-4.962672911810D+04 EE= 2.073881787969D+04 Leave Link 502 at Tue Apr 1 12:47:11 2025, MaxMem= 4026531840 cpu: 6953.7 elap: 387.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 12:47:11 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75594 LenP2D= 219803. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 12:47:12 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 12:47:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 12:48:32 2025, MaxMem= 4026531840 cpu: 1428.1 elap: 79.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.08772789D+01 1.17945375D+00-1.32990373D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003051406 0.001904694 0.003580664 2 1 -0.001244012 -0.002886376 -0.001693294 3 6 0.000501647 0.000381278 0.001650616 4 1 -0.000053150 0.001030635 -0.000615023 5 6 -0.001024948 0.000358792 -0.000270247 6 1 -0.000712600 0.000290318 -0.000788901 7 1 0.000265510 0.000159768 0.000638033 8 6 0.000394976 -0.001031176 -0.000127105 9 1 0.000324760 -0.000005774 -0.000234236 10 1 0.000432031 -0.000444423 -0.000082202 11 16 -0.002119170 -0.001512175 0.000840071 12 6 0.000408383 0.000319655 -0.000066417 13 1 0.000100659 0.000240880 -0.000083748 14 1 -0.000159062 0.000248102 -0.000212849 15 1 0.000208938 -0.000084836 0.000122726 16 6 -0.001645744 -0.000478113 -0.000370487 17 8 0.001082306 -0.000163535 0.000443930 18 7 0.000704415 0.000315262 0.000388920 19 1 -0.000719665 0.000047000 -0.000006856 20 6 -0.000266071 0.000778762 0.000275467 21 1 -0.000219247 -0.000441416 -0.000134432 22 6 0.001972818 0.000632690 -0.000787409 23 1 0.000329576 -0.000714104 0.000877305 24 1 -0.001074537 0.000099455 -0.000223338 25 16 0.000636928 0.001047027 -0.000018823 26 6 0.000729022 0.001298895 -0.001141062 27 8 -0.000376416 -0.001683865 0.001261419 28 7 -0.000537678 0.000955876 0.001281994 29 1 0.000488136 -0.000726619 -0.000880483 30 6 -0.000018228 -0.000958001 -0.000466038 31 1 0.000218951 0.000369429 -0.000330332 32 6 0.000195230 0.000552373 0.000292582 33 1 -0.000235076 0.000066673 0.000023908 34 1 0.000264391 -0.000086611 -0.000163335 35 16 0.000516836 0.000305702 0.000712399 36 6 -0.001107210 -0.000689854 -0.000279598 37 8 0.000366469 0.000102509 -0.000093470 38 7 0.001110796 0.001645580 0.000698935 39 1 -0.000572240 0.000056712 -0.000232270 40 6 -0.000374414 -0.000378201 -0.000113174 41 1 0.000167092 -0.000471361 -0.000185827 42 6 -0.000404321 0.000149834 0.000453441 43 1 -0.000071170 0.000048189 -0.000347412 44 1 -0.000107095 0.000399605 -0.000199846 45 6 -0.000151240 -0.000119022 0.000045650 46 7 -0.000569864 0.000329331 0.000011402 47 1 0.000129990 -0.000107510 0.000007444 48 6 0.000580483 -0.000174011 0.000091432 49 1 0.000064033 0.000125742 0.000109188 50 7 -0.000556907 0.000027855 0.000109087 51 6 0.001137758 0.000500904 0.000090568 52 1 -0.000335802 0.000010736 -0.000005420 53 6 0.000054764 0.000102054 0.000188835 54 8 -0.000397482 -0.000415002 -0.000488564 55 26 -0.000169791 0.001825211 -0.001855482 56 6 -0.000763763 -0.000056544 0.000473396 57 6 0.000094441 0.000052755 0.000635925 58 6 0.000171788 0.000035842 0.001628019 59 6 -0.000215752 0.000178117 0.000768633 60 7 0.001513786 -0.001587124 0.003361948 61 6 -0.000303277 0.002804210 -0.001758519 62 6 -0.000339901 -0.001040417 -0.000240457 63 6 -0.000388296 0.000068772 0.000519968 64 6 -0.000204653 -0.000491897 -0.001992059 65 6 0.000455947 0.000054670 -0.000006110 66 6 0.000985139 -0.000607571 0.000655105 67 6 0.000878182 0.001517268 -0.001042627 68 6 0.001882486 -0.001753335 -0.001272714 69 8 -0.002054718 0.000685154 0.001889610 70 8 0.001072363 0.001247174 -0.000998922 71 7 0.000221743 -0.001697839 0.000421337 72 6 -0.000821770 0.001026518 0.000747761 73 6 0.000120893 -0.000609028 -0.000665357 74 6 -0.000280026 -0.000333451 -0.001242823 75 6 0.001149184 0.000551212 -0.000785778 76 6 -0.000252616 0.000379451 0.000082468 77 6 -0.001619042 -0.002084410 0.000401719 78 6 0.000448678 0.000535309 -0.000038761 79 7 0.000203909 -0.000235329 -0.001357213 80 6 0.000029935 -0.000681530 -0.000070577 81 6 -0.000186712 0.000549539 0.000267413 82 6 -0.000045403 0.001319543 -0.000048379 83 6 -0.000103638 -0.000325131 0.000302240 84 6 -0.000199420 -0.000099754 0.000561725 85 6 -0.001076156 -0.000917086 -0.001100469 86 6 0.000369977 0.000505801 0.000369428 87 7 -0.001986572 0.001002935 0.001197418 88 6 0.000832487 -0.000419896 -0.002373387 89 6 0.000811671 0.000123453 0.002100549 90 6 -0.001044319 0.000739486 0.000249550 91 6 0.001541324 -0.002095793 -0.000901437 92 6 -0.000033803 -0.000064006 -0.000188418 93 6 -0.001133811 0.001277129 0.000691777 94 6 0.001958692 -0.002494542 -0.002352111 95 6 -0.003060752 -0.002344985 0.001814248 96 8 0.000359213 0.003483086 -0.000615255 97 8 0.001700314 0.000174505 -0.000985288 98 1 -0.000113229 -0.000148246 -0.000089563 99 1 0.000079085 0.000053199 0.000004148 100 1 -0.000018045 0.000026057 -0.000070677 101 1 0.000122537 -0.000284399 -0.000068021 102 1 0.000046015 0.000009290 0.000074690 103 1 0.000129766 -0.000090411 -0.000142033 104 1 -0.000017805 0.000036207 -0.000025580 105 1 0.000048159 0.000033616 0.000081608 106 1 0.000035703 -0.000119363 0.000117326 107 1 0.000043867 -0.000157286 -0.000286268 108 1 -0.000406574 0.000017737 -0.000017218 109 1 -0.000226437 -0.000070713 -0.000006188 110 1 0.000127024 0.000120128 0.000390511 111 1 -0.001253283 0.000117561 0.000677603 112 1 -0.000101901 -0.000171279 0.000015637 113 1 -0.000144173 -0.000024837 -0.000042121 114 1 0.000107638 -0.000104763 -0.000272283 115 1 -0.000088347 -0.000150318 0.000079497 116 1 -0.000173861 -0.000124426 -0.000112058 117 1 0.000175883 -0.000255361 0.000215263 118 1 -0.000037030 0.000056333 0.000458055 119 1 -0.000166160 0.000470369 -0.000128801 120 1 0.000475320 -0.000190717 0.000518312 121 1 0.000074023 0.000185552 -0.000161917 122 1 0.000047112 0.000332099 -0.000257271 123 1 -0.000203335 -0.000501542 -0.000353297 124 1 0.000096019 -0.000127201 -0.000138944 125 1 -0.000092526 -0.000096895 0.000174227 126 1 -0.000305372 0.000163214 -0.000149237 127 1 0.000662717 0.000208132 -0.000193989 128 1 -0.000070900 0.000143406 0.000178808 129 1 0.000070803 0.000156907 -0.000104342 130 6 -0.001190223 0.000365542 -0.000782321 131 8 -0.001078960 -0.000382678 -0.000481641 132 6 0.000506601 -0.000503440 0.000580609 133 1 0.000221863 0.000161140 0.000295738 134 1 -0.000997623 -0.000700088 0.000431887 135 1 0.000704203 0.000533636 -0.000731859 136 7 0.000302123 -0.000292916 -0.000379640 137 1 0.000040988 0.000080875 -0.000187862 138 1 0.000087491 0.000326266 0.000023860 139 6 0.000108464 -0.000058498 0.000783857 140 8 0.000344545 -0.000003232 -0.000139239 141 6 -0.000026315 0.000305469 -0.000288076 142 1 -0.000033092 -0.000074411 0.000025970 143 1 -0.000039448 0.000053379 -0.000001381 144 1 -0.000020163 -0.000089757 -0.000042417 145 7 -0.000689005 -0.000486460 0.000038278 146 1 0.000804093 0.000248096 -0.000098406 147 1 0.000137401 -0.000175459 -0.000171526 148 6 0.000029975 0.000160881 0.000210274 149 8 -0.000226340 -0.000455906 -0.000159780 150 6 -0.000088585 0.000003007 0.000083105 151 1 0.000301833 0.000036253 -0.000447575 152 1 -0.000056006 -0.000091754 -0.000105958 153 1 -0.000153730 -0.000082188 -0.000089398 154 7 0.000625351 -0.000040091 -0.000286874 155 1 -0.000277139 -0.000233016 0.000740686 156 1 -0.000163915 0.000355500 0.000011892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580664 RMS 0.000794874 Leave Link 716 at Tue Apr 1 12:48:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008195714 RMS 0.001001851 Search for a local minimum. Step number 9 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10019D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 8 7 9 DE= -2.37D-03 DEPred=-3.08D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 8.9191D-02 1.0612D+00 Trust test= 7.70D-01 RLast= 3.54D-01 DXMaxT set to 8.92D-02 ITU= 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00227 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00236 0.00238 0.00245 Eigenvalues --- 0.00248 0.00259 0.00268 0.00275 0.00292 Eigenvalues --- 0.00303 0.00320 0.00329 0.00381 0.00417 Eigenvalues --- 0.00464 0.00479 0.00534 0.00540 0.00609 Eigenvalues --- 0.00765 0.00770 0.00776 0.00783 0.00794 Eigenvalues --- 0.00805 0.00901 0.00936 0.00950 0.00972 Eigenvalues --- 0.01049 0.01066 0.01075 0.01114 0.01117 Eigenvalues --- 0.01128 0.01168 0.01190 0.01238 0.01263 Eigenvalues --- 0.01317 0.01347 0.01363 0.01372 0.01414 Eigenvalues --- 0.01416 0.01462 0.01491 0.01528 0.01529 Eigenvalues --- 0.01576 0.01604 0.01617 0.01648 0.01664 Eigenvalues --- 0.01681 0.01707 0.01768 0.01835 0.01869 Eigenvalues --- 0.01914 0.01944 0.01947 0.01958 0.01965 Eigenvalues --- 0.01979 0.01996 0.02019 0.02028 0.02054 Eigenvalues --- 0.02061 0.02070 0.02099 0.02109 0.02151 Eigenvalues --- 0.02164 0.02171 0.02195 0.02218 0.02251 Eigenvalues --- 0.02290 0.02307 0.02334 0.02369 0.02439 Eigenvalues --- 0.02459 0.02494 0.02785 0.02864 0.03094 Eigenvalues --- 0.03214 0.03339 0.03594 0.03725 0.03786 Eigenvalues --- 0.03830 0.04001 0.04020 0.04099 0.04172 Eigenvalues --- 0.04278 0.04350 0.04420 0.04443 0.04656 Eigenvalues --- 0.04703 0.04738 0.04818 0.04923 0.04974 Eigenvalues --- 0.05087 0.05134 0.05181 0.05251 0.05312 Eigenvalues --- 0.05344 0.05354 0.05366 0.05433 0.05454 Eigenvalues --- 0.05564 0.05671 0.05681 0.05691 0.05752 Eigenvalues --- 0.05842 0.06041 0.06225 0.06259 0.06283 Eigenvalues --- 0.06373 0.06603 0.06861 0.06944 0.07007 Eigenvalues --- 0.07036 0.07052 0.07058 0.07069 0.07106 Eigenvalues --- 0.07151 0.07186 0.07196 0.07197 0.07311 Eigenvalues --- 0.07394 0.07450 0.07498 0.07532 0.07605 Eigenvalues --- 0.07952 0.08326 0.08730 0.08761 0.09155 Eigenvalues --- 0.09260 0.09566 0.09620 0.09767 0.10043 Eigenvalues --- 0.10118 0.10411 0.11145 0.11183 0.11269 Eigenvalues --- 0.11646 0.11993 0.12256 0.12434 0.12512 Eigenvalues --- 0.12809 0.12903 0.13022 0.13055 0.13357 Eigenvalues --- 0.13481 0.13873 0.14364 0.14683 0.14866 Eigenvalues --- 0.14949 0.15071 0.15422 0.15490 0.15920 Eigenvalues --- 0.15974 0.15992 0.15994 0.15996 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16031 Eigenvalues --- 0.16047 0.16103 0.16464 0.16648 0.16919 Eigenvalues --- 0.17074 0.17350 0.17603 0.17928 0.18068 Eigenvalues --- 0.18674 0.18814 0.18956 0.19031 0.19218 Eigenvalues --- 0.19419 0.19788 0.20186 0.20267 0.20612 Eigenvalues --- 0.20857 0.21094 0.21458 0.22010 0.22154 Eigenvalues --- 0.22320 0.22405 0.22445 0.22675 0.22796 Eigenvalues --- 0.22857 0.22929 0.23022 0.23360 0.23572 Eigenvalues --- 0.23597 0.23702 0.23741 0.23763 0.23776 Eigenvalues --- 0.23952 0.24082 0.24227 0.24395 0.24513 Eigenvalues --- 0.24663 0.24754 0.24831 0.24874 0.24909 Eigenvalues --- 0.24931 0.24935 0.24938 0.24942 0.24953 Eigenvalues --- 0.24961 0.24966 0.24972 0.24987 0.24989 Eigenvalues --- 0.24993 0.24995 0.24996 0.24996 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26169 0.26834 0.27204 Eigenvalues --- 0.27929 0.27962 0.28075 0.28212 0.28258 Eigenvalues --- 0.28310 0.28337 0.28422 0.28648 0.28675 Eigenvalues --- 0.28722 0.29219 0.29526 0.29958 0.30549 Eigenvalues --- 0.30603 0.30652 0.31465 0.31578 0.32157 Eigenvalues --- 0.32304 0.32439 0.32502 0.32529 0.32610 Eigenvalues --- 0.32668 0.32900 0.33366 0.33530 0.33866 Eigenvalues --- 0.33888 0.33891 0.33919 0.33926 0.33936 Eigenvalues --- 0.33955 0.33960 0.33966 0.33968 0.33969 Eigenvalues --- 0.33999 0.34040 0.34099 0.34126 0.34144 Eigenvalues --- 0.34172 0.34177 0.34183 0.34211 0.34228 Eigenvalues --- 0.34230 0.34242 0.34263 0.34266 0.34280 Eigenvalues --- 0.34296 0.34328 0.34336 0.34346 0.34356 Eigenvalues --- 0.34367 0.34372 0.34377 0.34404 0.34410 Eigenvalues --- 0.34414 0.34422 0.34428 0.34432 0.34436 Eigenvalues --- 0.34455 0.34460 0.34507 0.34522 0.34540 Eigenvalues --- 0.34565 0.34600 0.34626 0.34638 0.34654 Eigenvalues --- 0.34668 0.34683 0.34687 0.34735 0.34826 Eigenvalues --- 0.34933 0.35468 0.35559 0.35597 0.35670 Eigenvalues --- 0.35763 0.36142 0.36295 0.36673 0.36814 Eigenvalues --- 0.37130 0.37376 0.37505 0.37537 0.38436 Eigenvalues --- 0.38580 0.39425 0.39560 0.41555 0.41958 Eigenvalues --- 0.42040 0.42393 0.43279 0.43646 0.44005 Eigenvalues --- 0.44661 0.44746 0.45257 0.45379 0.45492 Eigenvalues --- 0.45571 0.45942 0.45998 0.46039 0.46083 Eigenvalues --- 0.46328 0.47524 0.47622 0.48454 0.48644 Eigenvalues --- 0.48752 0.48999 0.49079 0.49222 0.49339 Eigenvalues --- 0.50068 0.51317 0.51358 0.52036 0.52165 Eigenvalues --- 0.52309 0.53162 0.54021 0.54327 0.56291 Eigenvalues --- 0.58489 0.63218 0.76499 0.81744 0.82702 Eigenvalues --- 0.84898 0.88157 0.89514 0.90623 0.91312 Eigenvalues --- 0.91556 0.92232 0.92944 1.12485 1.35552 Eigenvalues --- 4.46967 33.07841 RFO step: Lambda=-5.36762047D-03 EMin= 1.89635740D-03 Quartic linear search produced a step of 0.19793. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.06141531 RMS(Int)= 0.00087245 Iteration 2 RMS(Cart)= 0.00223327 RMS(Int)= 0.00005470 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00005468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005468 ITry= 1 IFail=0 DXMaxC= 5.08D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97952 0.00124 0.00112 0.00847 0.00959 1.98911 R2 2.75260 0.00153 0.00044 0.00343 0.00387 2.75647 R3 2.60344 -0.00050 -0.00051 -0.00262 -0.00314 2.60030 R4 2.07494 -0.00004 0.00010 0.00042 0.00052 2.07546 R5 2.91529 0.00143 -0.00082 -0.00039 -0.00121 2.91408 R6 2.91255 0.00022 0.00024 0.00112 0.00136 2.91391 R7 2.07502 0.00025 0.00006 0.00069 0.00075 2.07577 R8 2.06842 -0.00028 0.00012 0.00026 0.00038 2.06880 R9 2.88826 0.00063 0.00054 0.00139 0.00193 2.89019 R10 2.06138 0.00012 0.00007 0.00031 0.00037 2.06175 R11 2.06673 0.00007 0.00002 0.00005 0.00006 2.06679 R12 3.47993 0.00021 0.00069 0.00191 0.00260 3.48253 R13 3.44836 0.00023 -0.00000 0.00052 0.00052 3.44888 R14 4.66357 0.00210 0.00337 0.02458 0.02795 4.69152 R15 2.06714 -0.00018 0.00001 -0.00022 -0.00021 2.06692 R16 2.06356 0.00006 0.00003 0.00033 0.00036 2.06393 R17 2.06797 -0.00008 0.00001 0.00000 0.00001 2.06798 R18 2.32716 -0.00073 -0.00016 -0.00046 -0.00061 2.32654 R19 2.56673 -0.00023 0.00020 0.00142 0.00162 2.56835 R20 1.91780 0.00008 0.00001 0.00026 0.00027 1.91807 R21 2.76172 0.00014 0.00016 0.00196 0.00212 2.76384 R22 2.59566 0.00016 -0.00030 -0.00189 -0.00219 2.59347 R23 2.06676 0.00019 0.00010 0.00051 0.00061 2.06738 R24 2.91575 0.00046 0.00035 0.00204 0.00239 2.91814 R25 2.90882 0.00040 -0.00013 -0.00196 -0.00208 2.90674 R26 2.07166 -0.00016 -0.00002 -0.00012 -0.00015 2.07151 R27 2.06723 -0.00018 -0.00004 -0.00031 -0.00035 2.06688 R28 3.45661 0.00154 0.00002 -0.00021 -0.00019 3.45642 R29 3.56803 0.00208 0.00110 0.01074 0.01184 3.57987 R30 2.32778 0.00203 0.00017 0.00049 0.00066 2.32844 R31 2.55105 0.00009 0.00016 0.00132 0.00148 2.55253 R32 1.91612 -0.00032 -0.00006 -0.00034 -0.00040 1.91572 R33 2.75102 -0.00002 -0.00012 -0.00078 -0.00090 2.75012 R34 2.58475 -0.00039 -0.00026 -0.00250 -0.00277 2.58198 R35 2.07154 -0.00012 -0.00003 -0.00019 -0.00021 2.07132 R36 2.90791 -0.00072 0.00010 -0.00028 -0.00017 2.90773 R37 2.91299 -0.00092 -0.00020 -0.00195 -0.00215 2.91084 R38 2.06694 -0.00002 -0.00001 0.00005 0.00004 2.06698 R39 2.06653 0.00003 0.00003 0.00006 0.00009 2.06661 R40 3.48002 -0.00043 0.00015 -0.00017 -0.00003 3.47999 R41 3.56439 0.00044 0.00136 0.00890 0.01026 3.57465 R42 2.33391 0.00017 0.00004 0.00117 0.00120 2.33511 R43 2.56645 -0.00083 -0.00011 -0.00194 -0.00206 2.56439 R44 1.93209 0.00054 -0.00004 0.00052 0.00048 1.93257 R45 2.75848 -0.00031 0.00041 0.00094 0.00135 2.75983 R46 2.06649 0.00023 0.00003 0.00049 0.00052 2.06701 R47 2.91432 -0.00047 -0.00016 -0.00027 -0.00043 2.91389 R48 2.92187 -0.00030 -0.00006 -0.00061 -0.00066 2.92120 R49 2.06323 0.00029 0.00012 0.00074 0.00085 2.06408 R50 2.07656 -0.00017 -0.00006 -0.00015 -0.00021 2.07635 R51 2.82950 -0.00017 -0.00015 -0.00039 -0.00053 2.82896 R52 2.62563 0.00011 0.00005 0.00016 0.00021 2.62584 R53 2.59604 -0.00109 -0.00024 -0.00009 -0.00034 2.59570 R54 1.90624 0.00016 0.00004 -0.00003 0.00001 1.90625 R55 2.57347 0.00026 0.00001 0.00017 0.00019 2.57366 R56 2.04031 -0.00011 -0.00004 -0.00008 -0.00012 2.04019 R57 2.49251 0.00035 0.00002 -0.00062 -0.00060 2.49191 R58 2.60395 0.00023 0.00008 0.00062 0.00070 2.60465 R59 3.85013 0.00013 -0.00018 0.00167 0.00149 3.85162 R60 2.03825 0.00021 0.00004 0.00048 0.00052 2.03876 R61 2.33128 0.00017 -0.00011 -0.00025 -0.00036 2.33092 R62 2.57001 0.00050 0.00033 0.00232 0.00265 2.57266 R63 3.81192 0.00017 0.00032 0.00517 0.00549 3.81742 R64 3.86472 -0.00071 -0.00133 -0.00445 -0.00579 3.85894 R65 3.85004 -0.00018 0.00022 0.00152 0.00174 3.85178 R66 3.80040 -0.00027 0.00113 0.00666 0.00777 3.80818 R67 2.63310 0.00112 0.00039 0.00684 0.00723 2.64033 R68 2.63936 0.00096 -0.00093 -0.00635 -0.00727 2.63209 R69 2.06433 -0.00012 0.00009 0.00077 0.00085 2.06519 R70 2.62357 -0.00031 -0.00004 -0.00614 -0.00617 2.61739 R71 2.64540 -0.00090 0.00084 0.00582 0.00667 2.65207 R72 2.05032 0.00004 -0.00007 0.00002 -0.00005 2.05027 R73 2.63709 0.00055 0.00008 -0.00268 -0.00261 2.63448 R74 2.63858 -0.00175 0.00011 0.00385 0.00396 2.64254 R75 2.05125 -0.00010 -0.00007 0.00020 0.00013 2.05138 R76 2.64655 0.00033 -0.00025 -0.00290 -0.00314 2.64341 R77 2.62174 0.00057 0.00025 0.00396 0.00421 2.62596 R78 2.05130 -0.00017 -0.00008 -0.00002 -0.00011 2.05119 R79 2.59904 -0.00248 -0.00172 -0.01187 -0.01359 2.58545 R80 2.58840 0.00218 0.00082 0.00879 0.00960 2.59800 R81 2.76865 0.00177 -0.00104 -0.00024 -0.00126 2.76739 R82 2.58440 -0.00110 0.00046 0.00001 0.00048 2.58488 R83 2.84014 -0.00146 -0.00005 -0.00183 -0.00189 2.83825 R84 2.76042 -0.00119 0.00072 -0.00050 0.00022 2.76064 R85 2.83216 0.00031 0.00014 0.00109 0.00123 2.83339 R86 2.07011 0.00013 0.00004 0.00034 0.00038 2.07049 R87 2.08005 -0.00025 -0.00008 -0.00004 -0.00012 2.07993 R88 2.06178 -0.00001 -0.00006 -0.00010 -0.00016 2.06162 R89 2.92630 -0.00235 -0.00065 -0.00627 -0.00691 2.91939 R90 2.06836 0.00009 0.00001 0.00059 0.00060 2.06896 R91 2.07322 -0.00026 0.00001 -0.00021 -0.00019 2.07302 R92 2.93820 -0.00012 0.00015 0.00515 0.00531 2.94350 R93 2.07710 0.00001 0.00002 0.00042 0.00044 2.07754 R94 2.06702 0.00014 0.00014 0.00050 0.00064 2.06766 R95 2.36450 -0.00270 -0.00110 -0.00530 -0.00640 2.35810 R96 2.41707 -0.00103 -0.00054 0.00046 -0.00008 2.41699 R97 2.59026 -0.00083 -0.00078 -0.00542 -0.00621 2.58405 R98 2.58857 -0.00061 0.00038 0.00608 0.00644 2.59501 R99 2.73391 0.00077 -0.00019 -0.00335 -0.00354 2.73036 R100 2.60915 -0.00047 0.00001 0.00134 0.00136 2.61051 R101 2.84072 -0.00032 0.00004 0.00033 0.00037 2.84108 R102 2.75641 -0.00100 -0.00010 -0.00139 -0.00148 2.75492 R103 2.83224 -0.00143 -0.00054 -0.00353 -0.00408 2.82816 R104 2.07189 -0.00003 -0.00003 0.00006 0.00004 2.07192 R105 2.07821 -0.00009 -0.00002 0.00009 0.00007 2.07828 R106 2.06671 -0.00016 -0.00007 -0.00004 -0.00012 2.06659 R107 2.90496 -0.00036 -0.00003 -0.00095 -0.00097 2.90399 R108 2.06466 -0.00001 0.00003 0.00007 0.00011 2.06476 R109 2.06669 -0.00001 -0.00004 -0.00005 -0.00009 2.06660 R110 2.06898 0.00016 0.00006 0.00036 0.00041 2.06939 R111 2.07425 -0.00035 -0.00010 -0.00026 -0.00037 2.07388 R112 2.59855 -0.00121 -0.00071 -0.00422 -0.00493 2.59362 R113 2.57878 0.00090 0.00067 0.00585 0.00653 2.58531 R114 2.73393 0.00008 -0.00038 -0.00407 -0.00447 2.72946 R115 2.60761 -0.00114 -0.00026 0.00133 0.00107 2.60868 R116 2.84100 -0.00053 -0.00010 -0.00028 -0.00038 2.84062 R117 2.75495 0.00120 0.00025 -0.00138 -0.00113 2.75382 R118 2.83453 -0.00044 -0.00026 -0.00201 -0.00227 2.83226 R119 2.07653 -0.00001 0.00002 0.00032 0.00034 2.07687 R120 2.07788 -0.00008 -0.00003 0.00011 0.00007 2.07795 R121 2.06527 -0.00018 -0.00003 0.00011 0.00009 2.06536 R122 2.90369 -0.00013 -0.00003 -0.00060 -0.00063 2.90305 R123 2.06295 -0.00001 -0.00003 -0.00022 -0.00025 2.06270 R124 2.06685 -0.00012 -0.00002 -0.00011 -0.00013 2.06672 R125 2.06947 0.00012 0.00005 0.00030 0.00035 2.06982 R126 2.07366 -0.00030 -0.00010 -0.00023 -0.00033 2.07334 R127 2.59624 -0.00085 -0.00137 -0.01290 -0.01426 2.58198 R128 2.58110 0.00131 0.00071 0.01023 0.01091 2.59201 R129 2.75492 0.00077 0.00049 0.00443 0.00494 2.75985 R130 2.58318 0.00019 -0.00019 -0.00059 -0.00077 2.58241 R131 2.83564 -0.00034 0.00009 -0.00003 0.00006 2.83569 R132 2.76980 0.00059 -0.00034 -0.00228 -0.00264 2.76717 R133 2.83142 -0.00048 -0.00060 0.00068 0.00008 2.83150 R134 2.07887 -0.00021 -0.00004 0.00013 0.00009 2.07896 R135 2.07767 -0.00007 -0.00001 0.00029 0.00028 2.07795 R136 2.06829 -0.00006 -0.00004 0.00012 0.00008 2.06837 R137 2.93325 0.00101 -0.00097 -0.00146 -0.00243 2.93083 R138 2.07278 0.00023 0.00023 0.00149 0.00172 2.07450 R139 2.07599 -0.00014 -0.00005 0.00062 0.00056 2.07656 R140 2.98127 -0.00153 -0.00395 -0.01859 -0.02254 2.95873 R141 2.06911 0.00022 0.00020 0.00157 0.00177 2.07088 R142 2.07388 0.00047 0.00021 0.00121 0.00142 2.07531 R143 2.36955 -0.00326 -0.00074 -0.00246 -0.00319 2.36636 R144 2.39100 0.00196 0.00066 0.00716 0.00782 2.39882 R145 2.32651 -0.00010 0.00004 0.00040 0.00044 2.32695 R146 2.87527 0.00067 0.00024 0.00231 0.00255 2.87782 R147 2.07765 -0.00025 -0.00009 -0.00016 -0.00025 2.07740 R148 2.06599 -0.00077 -0.00000 -0.00114 -0.00114 2.06485 R149 2.07025 -0.00024 -0.00034 -0.00077 -0.00111 2.06914 R150 1.91027 -0.00007 -0.00001 0.00012 0.00012 1.91038 R151 1.90524 -0.00011 -0.00006 -0.00054 -0.00061 1.90463 R152 2.31402 -0.00021 -0.00010 -0.00066 -0.00076 2.31326 R153 2.87698 0.00034 0.00047 0.00296 0.00344 2.88041 R154 2.06828 -0.00006 -0.00003 -0.00012 -0.00015 2.06813 R155 2.06825 -0.00002 0.00001 0.00012 0.00013 2.06838 R156 2.06908 -0.00001 -0.00001 -0.00001 -0.00002 2.06907 R157 1.93053 0.00049 0.00001 0.00038 0.00039 1.93092 R158 1.90645 0.00006 -0.00001 -0.00016 -0.00016 1.90628 R159 2.32452 -0.00028 -0.00008 0.00030 0.00022 2.32474 R160 2.87111 0.00017 0.00017 0.00088 0.00105 2.87216 R161 2.06741 0.00020 -0.00008 -0.00035 -0.00043 2.06698 R162 2.07478 -0.00007 0.00000 0.00005 0.00006 2.07484 R163 2.06298 -0.00014 -0.00009 -0.00040 -0.00048 2.06250 R164 1.92683 0.00082 0.00022 0.00198 0.00220 1.92904 R165 1.91450 0.00027 0.00003 0.00033 0.00035 1.91486 A1 2.03850 0.00270 -0.00048 0.00697 0.00632 2.04481 A2 2.05282 0.00070 0.00052 0.00930 0.00966 2.06247 A3 2.09538 -0.00300 0.00069 -0.00333 -0.00279 2.09259 A4 1.88604 -0.00085 0.00164 0.00602 0.00768 1.89372 A5 1.93558 0.00467 -0.00189 0.00244 0.00053 1.93611 A6 1.98403 -0.00158 -0.00070 -0.00400 -0.00472 1.97931 A7 1.93339 -0.00161 0.00059 -0.00413 -0.00355 1.92985 A8 1.82158 0.00110 0.00071 0.00292 0.00363 1.82522 A9 1.90025 -0.00204 -0.00012 -0.00333 -0.00347 1.89677 A10 1.88301 0.00165 -0.00334 -0.00199 -0.00532 1.87768 A11 1.89638 -0.00028 0.00167 0.00093 0.00260 1.89897 A12 2.02083 -0.00221 0.00162 -0.00342 -0.00181 2.01901 A13 1.88520 -0.00045 0.00063 0.00240 0.00304 1.88824 A14 1.83764 0.00113 -0.00041 0.00514 0.00473 1.84237 A15 1.93520 0.00033 -0.00039 -0.00255 -0.00296 1.93224 A16 1.91635 0.00229 0.00116 0.00524 0.00642 1.92277 A17 1.91374 0.00211 -0.00084 0.00058 -0.00028 1.91346 A18 2.04668 -0.00820 0.00002 -0.01026 -0.01024 2.03644 A19 1.87731 -0.00127 -0.00144 -0.00422 -0.00566 1.87165 A20 1.82689 0.00173 0.00162 0.00623 0.00786 1.83475 A21 1.87477 0.00367 -0.00059 0.00276 0.00214 1.87692 A22 1.74701 -0.00049 -0.00371 -0.00984 -0.01352 1.73349 A23 1.89409 0.00614 -0.00072 0.01264 0.01166 1.90576 A24 1.95506 -0.00343 -0.00229 -0.01666 -0.01891 1.93615 A25 1.91356 0.00034 0.00063 0.00431 0.00493 1.91850 A26 1.86060 0.00054 -0.00005 0.00126 0.00120 1.86180 A27 1.93894 -0.00052 -0.00026 -0.00304 -0.00329 1.93564 A28 1.91754 -0.00022 0.00050 0.00195 0.00243 1.91997 A29 1.92877 0.00002 -0.00025 -0.00127 -0.00151 1.92726 A30 1.90320 -0.00015 -0.00055 -0.00313 -0.00369 1.89952 A31 2.13192 -0.00138 -0.00038 -0.00004 -0.00044 2.13149 A32 2.00477 0.00065 0.00043 0.00068 0.00110 2.00587 A33 2.14644 0.00072 -0.00006 -0.00072 -0.00080 2.14565 A34 1.99686 -0.00004 -0.00100 -0.00691 -0.00793 1.98893 A35 2.03865 0.00020 -0.00032 -0.00272 -0.00306 2.03558 A36 2.09935 -0.00026 0.00044 0.00450 0.00492 2.10426 A37 1.92698 -0.00065 -0.00012 0.00130 0.00118 1.92816 A38 1.90380 0.00218 -0.00064 -0.00114 -0.00179 1.90201 A39 1.97428 0.00014 -0.00037 -0.00170 -0.00209 1.97219 A40 1.92750 0.00012 0.00022 0.00082 0.00104 1.92854 A41 1.83888 0.00088 0.00115 0.00555 0.00670 1.84559 A42 1.89152 -0.00277 -0.00017 -0.00471 -0.00489 1.88662 A43 1.90608 -0.00133 -0.00061 -0.00145 -0.00207 1.90401 A44 1.92068 -0.00183 0.00043 -0.00067 -0.00024 1.92043 A45 2.00498 0.00662 0.00002 0.00272 0.00273 2.00771 A46 1.88425 0.00057 0.00061 0.00183 0.00245 1.88670 A47 1.84436 -0.00133 0.00003 0.00563 0.00566 1.85003 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0.11036 D425 2.29533 0.00029 -0.00111 -0.00981 -0.01096 2.28436 D426 -1.93047 -0.00067 -0.00352 -0.02833 -0.03181 -1.96228 D427 -1.89434 -0.00039 -0.00058 -0.01227 -0.01283 -1.90717 D428 0.27211 0.00011 0.00010 -0.00538 -0.00527 0.26684 D429 2.32950 -0.00084 -0.00231 -0.02390 -0.02612 2.30338 D430 2.67137 0.00069 0.00590 0.05964 0.06552 2.73689 D431 -0.50593 0.00009 0.00758 0.02569 0.03326 -0.47268 D432 0.48078 0.00041 0.00574 0.05496 0.06069 0.54147 D433 -2.69652 -0.00019 0.00742 0.02101 0.02843 -2.66810 D434 -1.51474 0.00105 0.00548 0.05865 0.06416 -1.45057 D435 1.59114 0.00045 0.00716 0.02470 0.03190 1.62304 D436 -1.77391 -0.00071 -0.00331 -0.04614 -0.04945 -1.82336 D437 0.30869 -0.00087 -0.00379 -0.04857 -0.05236 0.25634 D438 2.45357 -0.00093 -0.00425 -0.05230 -0.05655 2.39702 D439 1.29455 -0.00053 -0.00453 -0.03839 -0.04292 1.25163 D440 -2.90603 -0.00068 -0.00501 -0.04081 -0.04582 -2.95186 D441 -0.76116 -0.00075 -0.00546 -0.04455 -0.05001 -0.81118 D442 -2.15981 -0.00003 -0.00006 -0.00211 -0.00217 -2.16199 D443 -0.03585 0.00001 0.00005 -0.00138 -0.00133 -0.03718 D444 2.08741 -0.00003 -0.00009 -0.00231 -0.00240 2.08501 D445 0.95753 -0.00005 -0.00047 -0.00201 -0.00248 0.95505 D446 3.08149 -0.00001 -0.00036 -0.00127 -0.00163 3.07986 D447 -1.07844 -0.00005 -0.00050 -0.00221 -0.00271 -1.08115 D448 -0.80126 -0.00018 -0.00183 -0.01076 -0.01259 -0.81385 D449 1.29904 0.00000 -0.00138 -0.00759 -0.00897 1.29007 D450 -2.91676 0.00013 -0.00110 -0.00561 -0.00672 -2.92347 D451 2.34834 -0.00049 -0.00140 -0.01622 -0.01762 2.33072 D452 -1.83455 -0.00031 -0.00095 -0.01305 -0.01400 -1.84855 D453 0.23284 -0.00018 -0.00067 -0.01107 -0.01175 0.22110 Item Value Threshold Converged? Maximum Force 0.008196 0.002500 NO RMS Force 0.001002 0.001667 YES Maximum Displacement 0.507842 0.010000 NO RMS Displacement 0.061856 0.006667 NO Predicted change in Energy=-2.515634D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 12:48:32 2025, MaxMem= 4026531840 cpu: 11.5 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.582961 -1.662306 2.267071 2 1 0 16.263774 -2.005931 1.541564 3 6 0 15.050957 -0.314977 2.095705 4 1 0 15.148829 0.222200 3.048646 5 6 0 15.797292 0.433296 0.972744 6 1 0 15.985915 -0.285267 0.163620 7 1 0 15.147748 1.223781 0.583223 8 6 0 17.168505 0.996497 1.349200 9 1 0 17.823044 0.194304 1.693320 10 1 0 17.637641 1.441747 0.467245 11 16 0 17.204798 2.256658 2.693399 12 6 0 16.069101 3.490297 1.972837 13 1 0 15.056270 3.080348 1.923374 14 1 0 16.088791 4.358719 2.634893 15 1 0 16.405984 3.796908 0.977824 16 6 0 13.540230 -0.287466 1.788071 17 8 0 12.910384 0.766167 1.693785 18 7 0 21.169811 10.672028 0.067712 19 1 0 21.001675 10.619190 -0.931866 20 6 0 21.038038 9.390792 0.760648 21 1 0 20.063593 9.320413 1.252944 22 6 0 21.211119 8.246705 -0.261951 23 1 0 22.211772 8.310169 -0.705024 24 1 0 21.122492 7.278974 0.239965 25 16 0 20.036343 8.277097 -1.663531 26 6 0 22.082621 9.199125 1.873353 27 8 0 21.783431 8.552107 2.878376 28 7 0 21.443866 9.440092 6.112074 29 1 0 20.465882 9.465671 5.846388 30 6 0 21.851517 8.369234 7.009280 31 1 0 22.075734 8.767944 8.005366 32 6 0 20.754993 7.293869 7.103302 33 1 0 20.592489 6.826791 6.127686 34 1 0 21.083541 6.522227 7.805154 35 16 0 19.147444 8.005574 7.651487 36 6 0 23.163250 7.713837 6.537598 37 8 0 24.034230 7.383471 7.349493 38 7 0 23.256826 7.484629 5.203354 39 1 0 22.600096 7.932590 4.560007 40 6 0 24.492046 6.962940 4.624602 41 1 0 24.906116 6.267032 5.359915 42 6 0 24.255400 6.247367 3.279387 43 1 0 23.947244 6.990729 2.540810 44 1 0 25.228820 5.868915 2.938074 45 6 0 23.249083 5.139431 3.309139 46 7 0 23.554086 3.830762 3.662928 47 1 0 24.460122 3.476466 3.929645 48 6 0 22.416390 3.087655 3.571980 49 1 0 22.360366 2.029765 3.780095 50 7 0 21.406444 3.841592 3.184097 51 6 0 21.906827 5.115147 3.018452 52 1 0 21.270011 5.931969 2.716422 53 6 0 25.461034 8.158593 4.479429 54 8 0 25.597055 8.798772 3.433907 55 26 0 19.503079 3.174787 2.889506 56 6 0 20.351845 -0.052431 3.690709 57 6 0 20.330096 2.576443 -0.362344 58 6 0 18.488545 6.353004 2.056254 59 6 0 18.916198 3.837197 6.177195 60 7 0 20.221592 1.584663 1.871661 61 6 0 20.430005 0.318349 2.345870 62 6 0 20.781122 -0.599831 1.260403 63 6 0 20.860412 0.167431 0.130775 64 6 0 20.487919 1.524099 0.524261 65 6 0 21.161338 -0.261807 -1.273966 66 6 0 20.836484 -2.094362 1.398685 67 6 0 19.417735 -2.705266 1.422948 68 6 0 18.600733 -2.507939 0.111539 69 8 0 19.225288 -2.558021 -0.967609 70 8 0 17.349821 -2.287205 0.261132 71 7 0 19.392366 4.260997 1.163846 72 6 0 19.804583 3.844897 -0.071783 73 6 0 19.599702 4.879941 -1.058844 74 6 0 19.046927 5.952181 -0.385738 75 6 0 18.939552 5.548364 1.010939 76 6 0 19.929197 4.739995 -2.519040 77 6 0 18.607259 7.277944 -0.923191 78 6 0 17.517202 7.210649 -2.004286 79 7 0 18.792045 4.781522 3.922655 80 6 0 18.447351 6.007373 3.410612 81 6 0 18.073730 6.918837 4.466949 82 6 0 18.194608 6.211786 5.646407 83 6 0 18.652656 4.877732 5.280217 84 6 0 17.697914 8.357785 4.248380 85 6 0 17.958094 6.660182 7.056834 86 6 0 16.537890 7.167613 7.349301 87 7 0 19.636996 2.115307 4.598481 88 6 0 19.359797 2.558903 5.860710 89 6 0 19.580452 1.499903 6.841909 90 6 0 19.975534 0.394804 6.141813 91 6 0 20.008451 0.802075 4.735653 92 6 0 19.366157 1.641432 8.320355 93 6 0 20.308333 -0.988674 6.611204 94 6 0 19.261987 -2.072607 6.242940 95 6 0 19.873904 -3.292819 5.476107 96 8 0 19.227747 -4.363200 5.545568 97 8 0 20.920533 -3.042196 4.802957 98 1 0 19.948565 2.470636 8.748750 99 1 0 18.311604 1.833709 8.565463 100 1 0 19.658474 0.725650 8.843706 101 1 0 18.480190 8.888158 3.687467 102 1 0 16.768697 8.458217 3.669073 103 1 0 17.560212 8.890997 5.192436 104 1 0 20.878277 4.209595 -2.660622 105 1 0 19.164100 4.162429 -3.058077 106 1 0 20.023321 5.713387 -3.008528 107 1 0 20.249557 -0.303004 -1.880116 108 1 0 21.877161 0.419823 -1.758132 109 1 0 21.564705 -1.275340 -1.289472 110 1 0 18.715903 -2.428737 7.123777 111 1 0 18.505848 -1.630160 5.580711 112 1 0 16.281908 8.039719 6.741022 113 1 0 15.824395 6.371011 7.112594 114 1 0 16.420827 7.435958 8.406681 115 1 0 17.852457 6.649304 -2.880899 116 1 0 16.644427 6.694456 -1.590764 117 1 0 17.209327 8.212997 -2.328180 118 1 0 19.523155 -3.785897 1.595509 119 1 0 18.870751 -2.317759 2.287719 120 1 0 21.234974 -1.315298 6.121541 121 1 0 20.494534 -0.977568 7.694123 122 1 0 21.379401 -2.524574 0.550840 123 1 0 21.343104 -2.385627 2.327072 124 1 0 18.740234 4.026500 7.231421 125 1 0 18.156986 7.357849 1.813848 126 1 0 20.584597 2.377902 -1.398173 127 1 0 20.577529 -1.089519 3.951165 128 1 0 18.150645 5.823278 7.730603 129 1 0 18.228650 7.895928 -0.105525 130 6 0 15.630090 -2.226722 3.521123 131 8 0 15.091328 -1.720829 4.506047 132 6 0 16.328966 -3.579004 3.566421 133 1 0 15.561857 -4.360984 3.658838 134 1 0 16.903350 -3.768837 2.656488 135 1 0 16.990429 -3.659904 4.435225 136 7 0 12.970289 -1.507877 1.606557 137 1 0 13.546723 -2.330397 1.721302 138 1 0 11.973853 -1.573059 1.469796 139 6 0 20.813797 11.842076 0.690392 140 8 0 20.623513 11.920595 1.897083 141 6 0 20.701369 13.059522 -0.219839 142 1 0 21.359731 13.846505 0.160880 143 1 0 20.957359 12.853638 -1.263918 144 1 0 19.675847 13.440270 -0.173482 145 7 0 23.320731 9.679117 1.625995 146 1 0 24.099340 9.427609 2.238029 147 1 0 23.490665 10.226072 0.795594 148 6 0 22.224118 10.547578 5.934517 149 8 0 23.364321 10.615669 6.391347 150 6 0 21.582219 11.675400 5.143298 151 1 0 21.092435 11.322490 4.231178 152 1 0 20.829376 12.182578 5.760965 153 1 0 22.356304 12.397030 4.876363 154 7 0 26.130048 8.458668 5.626495 155 1 0 25.710282 8.112192 6.490084 156 1 0 26.516278 9.394813 5.661649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0331543 0.0151837 0.0137240 Leave Link 202 at Tue Apr 1 12:48:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18811.1118306903 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 12:48:32 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75549 LenP2D= 219601. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.37D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1293 1294 1300 1304 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 12:48:36 2025, MaxMem= 4026531840 cpu: 61.6 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 12:48:36 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.003198 0.008745 -0.008274 Rot= 1.000000 -0.000595 0.000053 -0.000084 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98779042313 Leave Link 401 at Tue Apr 1 12:48:47 2025, MaxMem= 4026531840 cpu: 186.8 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.84057133635 DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.84057133635 IErMin= 1 ErrMin= 2.63D-03 ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-02 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.830 Goal= None Shift= 0.000 GapD= 0.830 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.90D-04 MaxDP=1.93D-02 OVMax= 2.10D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-04 CP: 1.00D+00 E= -5072.87409689227 Delta-E= -0.033525555918 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87409689227 IErMin= 2 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-04 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: -0.431D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.429D-01 0.104D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=4.22D-03 DE=-3.35D-02 OVMax= 2.26D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.47D-05 CP: 1.00D+00 1.03D+00 E= -5072.87233669167 Delta-E= 0.001760200601 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87409689227 IErMin= 2 ErrMin= 4.01D-04 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 5.16D-04 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.496D-01 0.744D+00 0.306D+00 Coeff-En: 0.000D+00 0.769D+00 0.231D+00 Coeff: -0.104D-01 0.764D+00 0.246D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=3.76D-03 DE= 1.76D-03 OVMax= 2.36D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 1.06D+00 3.55D-01 E= -5072.87479392648 Delta-E= -0.002457234808 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87479392648 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-05 BMatP= 5.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.276D-01 0.345D+00 0.144D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.275D-01 0.344D+00 0.143D+00 0.540D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.50D-03 DE=-2.46D-03 OVMax= 4.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 1.07D+00 3.37D-01 6.21D-01 E= -5072.87478667598 Delta-E= 0.000007250495 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -5072.87479392648 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 7.38D-05 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.152D-01 0.170D+00 0.711D-01 0.483D+00 0.291D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.520D+00 0.480D+00 Coeff: -0.506D-02 0.567D-01 0.237D-01 0.508D+00 0.417D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.45D-03 DE= 7.25D-06 OVMax= 4.94D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.70D-06 CP: 1.00D+00 1.07D+00 3.85D-01 6.59D-01 3.24D-01 E= -5072.87480736303 Delta-E= -0.000020687050 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87480736303 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 3.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-05 BMatP= 7.38D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.582D-02 0.534D-01 0.183D-01 0.322D+00 0.353D+00 0.259D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.198D+00 0.400D+00 0.402D+00 Coeff: -0.580D-02 0.532D-01 0.182D-01 0.322D+00 0.353D+00 0.260D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=1.25D-03 DE=-2.07D-05 OVMax= 2.97D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 1.07D+00 3.51D-01 7.78D-01 5.49D-01 CP: 4.12D-01 E= -5072.87486644807 Delta-E= -0.000059085036 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87486644807 IErMin= 7 ErrMin= 3.40D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 7.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-03-0.339D-02-0.407D-02 0.109D+00 0.175D+00 0.180D+00 Coeff-Com: 0.543D+00 Coeff: -0.523D-03-0.339D-02-0.407D-02 0.109D+00 0.175D+00 0.180D+00 Coeff: 0.543D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=6.04D-04 DE=-5.91D-05 OVMax= 7.56D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.07D+00 3.59D-01 7.95D-01 5.98D-01 CP: 4.97D-01 8.73D-01 E= -5072.87486915105 Delta-E= -0.000002702978 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87486915105 IErMin= 8 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.151D-01-0.678D-02-0.825D-02 0.241D-01 0.497D-01 Coeff-Com: 0.324D+00 0.631D+00 Coeff: 0.101D-02-0.151D-01-0.678D-02-0.825D-02 0.241D-01 0.497D-01 Coeff: 0.324D+00 0.631D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=5.44D-04 DE=-2.70D-06 OVMax= 7.44D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.24D-07 CP: 1.00D+00 1.07D+00 3.59D-01 8.10D-01 6.27D-01 CP: 5.57D-01 1.16D+00 1.19D+00 E= -5072.87487036052 Delta-E= -0.000001209479 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87487036052 IErMin= 9 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 3.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-03-0.848D-02-0.296D-02-0.364D-01-0.345D-01-0.205D-01 Coeff-Com: 0.486D-01 0.400D+00 0.653D+00 Coeff: 0.776D-03-0.848D-02-0.296D-02-0.364D-01-0.345D-01-0.205D-01 Coeff: 0.486D-01 0.400D+00 0.653D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=4.74D-04 DE=-1.21D-06 OVMax= 6.53D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.88D-07 CP: 1.00D+00 1.07D+00 3.60D-01 8.18D-01 6.57D-01 CP: 6.02D-01 1.35D+00 1.65D+00 9.43D-01 E= -5072.87487105625 Delta-E= -0.000000695727 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87487105625 IErMin=10 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-05 0.362D-02 0.231D-02-0.316D-01-0.568D-01-0.618D-01 Coeff-Com: -0.213D+00-0.934D-01 0.682D+00 0.768D+00 Coeff: 0.161D-05 0.362D-02 0.231D-02-0.316D-01-0.568D-01-0.618D-01 Coeff: -0.213D+00-0.934D-01 0.682D+00 0.768D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=6.64D-04 DE=-6.96D-07 OVMax= 9.10D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.49D-07 CP: 1.00D+00 1.07D+00 3.61D-01 8.32D-01 6.89D-01 CP: 6.63D-01 1.64D+00 2.18D+00 1.71D+00 8.07D-01 E= -5072.87487167975 Delta-E= -0.000000623502 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87487167975 IErMin=11 ErrMin= 5.43D-06 ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03 0.725D-02 0.329D-02-0.936D-02-0.325D-01-0.426D-01 Coeff-Com: -0.206D+00-0.269D+00 0.285D+00 0.669D+00 0.595D+00 Coeff: -0.359D-03 0.725D-02 0.329D-02-0.936D-02-0.325D-01-0.426D-01 Coeff: -0.206D+00-0.269D+00 0.285D+00 0.669D+00 0.595D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=4.01D-04 DE=-6.24D-07 OVMax= 5.46D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.07D+00 3.61D-01 8.41D-01 7.08D-01 CP: 6.96D-01 1.80D+00 2.55D+00 1.99D+00 1.29D+00 CP: 6.93D-01 E= -5072.87487186063 Delta-E= -0.000000180880 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87487186063 IErMin=12 ErrMin= 2.81D-06 ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-09 BMatP= 4.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.436D-02 0.182D-02 0.312D-03-0.105D-01-0.161D-01 Coeff-Com: -0.982D-01-0.168D+00 0.517D-01 0.300D+00 0.413D+00 0.522D+00 Coeff: -0.256D-03 0.436D-02 0.182D-02 0.312D-03-0.105D-01-0.161D-01 Coeff: -0.982D-01-0.168D+00 0.517D-01 0.300D+00 0.413D+00 0.522D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=1.15D-04 DE=-1.81D-07 OVMax= 1.57D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.87D-08 CP: 1.00D+00 1.07D+00 3.62D-01 8.43D-01 7.13D-01 CP: 7.05D-01 1.84D+00 2.64D+00 2.12D+00 1.35D+00 CP: 8.94D-01 7.11D-01 E= -5072.87487187911 Delta-E= -0.000000018474 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87487187911 IErMin=13 ErrMin= 7.97D-07 ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 9.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-04 0.982D-03 0.319D-03 0.254D-02 0.125D-02 0.303D-03 Coeff-Com: -0.124D-01-0.421D-01-0.382D-01 0.306D-01 0.119D+00 0.334D+00 Coeff-Com: 0.604D+00 Coeff: -0.752D-04 0.982D-03 0.319D-03 0.254D-02 0.125D-02 0.303D-03 Coeff: -0.124D-01-0.421D-01-0.382D-01 0.306D-01 0.119D+00 0.334D+00 Coeff: 0.604D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=3.87D-05 DE=-1.85D-08 OVMax= 5.17D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 1.07D+00 3.62D-01 8.43D-01 7.15D-01 CP: 7.08D-01 1.85D+00 2.67D+00 2.16D+00 1.39D+00 CP: 9.18D-01 8.74D-01 7.59D-01 E= -5072.87487188291 Delta-E= -0.000000003798 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87487188291 IErMin=14 ErrMin= 5.50D-07 ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-05-0.151D-03-0.126D-03 0.160D-02 0.264D-02 0.307D-02 Coeff-Com: 0.922D-02 0.213D-02-0.351D-01-0.324D-01 0.506D-02 0.129D+00 Coeff-Com: 0.408D+00 0.508D+00 Coeff: -0.388D-05-0.151D-03-0.126D-03 0.160D-02 0.264D-02 0.307D-02 Coeff: 0.922D-02 0.213D-02-0.351D-01-0.324D-01 0.506D-02 0.129D+00 Coeff: 0.408D+00 0.508D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=1.04D-05 DE=-3.80D-09 OVMax= 1.36D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.07D+00 3.61D-01 8.43D-01 7.15D-01 CP: 7.09D-01 1.85D+00 2.68D+00 2.16D+00 1.40D+00 CP: 9.41D-01 8.98D-01 9.01D-01 6.79D-01 E= -5072.87487188284 Delta-E= 0.000000000069 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87487188291 IErMin=15 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-11 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-05-0.256D-03-0.135D-03 0.639D-03 0.148D-02 0.198D-02 Coeff-Com: 0.792D-02 0.828D-02-0.167D-01-0.255D-01-0.160D-01 0.286D-01 Coeff-Com: 0.165D+00 0.333D+00 0.512D+00 Coeff: 0.921D-05-0.256D-03-0.135D-03 0.639D-03 0.148D-02 0.198D-02 Coeff: 0.792D-02 0.828D-02-0.167D-01-0.255D-01-0.160D-01 0.286D-01 Coeff: 0.165D+00 0.333D+00 0.512D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.08D-06 DE= 6.91D-11 OVMax= 5.88D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.43D-09 CP: 1.00D+00 1.07D+00 3.61D-01 8.43D-01 7.15D-01 CP: 7.09D-01 1.86D+00 2.68D+00 2.17D+00 1.40D+00 CP: 9.46D-01 9.16D-01 9.25D-01 8.39D-01 9.07D-01 E= -5072.87487188449 Delta-E= -0.000000001659 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87487188449 IErMin=16 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 7.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-05-0.993D-04-0.432D-04-0.842D-04 0.440D-04 0.248D-03 Coeff-Com: 0.168D-02 0.396D-02 0.689D-03-0.452D-02-0.104D-01-0.215D-01 Coeff-Com: -0.260D-01 0.430D-01 0.279D+00 0.734D+00 Coeff: 0.629D-05-0.993D-04-0.432D-04-0.842D-04 0.440D-04 0.248D-03 Coeff: 0.168D-02 0.396D-02 0.689D-03-0.452D-02-0.104D-01-0.215D-01 Coeff: -0.260D-01 0.430D-01 0.279D+00 0.734D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=3.32D-06 DE=-1.66D-09 OVMax= 7.09D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.59D-09 CP: 1.00D+00 1.07D+00 3.61D-01 8.43D-01 7.15D-01 CP: 7.09D-01 1.86D+00 2.68D+00 2.17D+00 1.41D+00 CP: 9.49D-01 9.26D-01 9.63D-01 9.24D-01 1.19D+00 CP: 1.23D+00 E= -5072.87487188291 Delta-E= 0.000000001586 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.87487188449 IErMin=17 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-06 0.374D-04 0.244D-04-0.290D-03-0.535D-03-0.588D-03 Coeff-Com: -0.194D-02-0.632D-03 0.669D-02 0.690D-02-0.469D-03-0.242D-01 Coeff-Com: -0.790D-01-0.998D-01-0.225D-01 0.468D+00 0.749D+00 Coeff: 0.379D-06 0.374D-04 0.244D-04-0.290D-03-0.535D-03-0.588D-03 Coeff: -0.194D-02-0.632D-03 0.669D-02 0.690D-02-0.469D-03-0.242D-01 Coeff: -0.790D-01-0.998D-01-0.225D-01 0.468D+00 0.749D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=3.08D-06 DE= 1.59D-09 OVMax= 6.47D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.87D-09 CP: 1.00D+00 1.07D+00 3.61D-01 8.43D-01 7.15D-01 CP: 7.09D-01 1.86D+00 2.68D+00 2.17D+00 1.41D+00 CP: 9.51D-01 9.34D-01 9.83D-01 1.00D+00 1.42D+00 CP: 1.67D+00 1.22D+00 E= -5072.87487188321 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.87487188449 IErMin=18 ErrMin= 7.15D-08 ErrMax= 7.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 5.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-05 0.661D-04 0.356D-04-0.169D-03-0.379D-03-0.509D-03 Coeff-Com: -0.201D-02-0.208D-02 0.437D-02 0.649D-02 0.399D-02-0.765D-02 Coeff-Com: -0.433D-01-0.876D-01-0.132D+00-0.102D-02 0.508D+00 0.754D+00 Coeff: -0.228D-05 0.661D-04 0.356D-04-0.169D-03-0.379D-03-0.509D-03 Coeff: -0.201D-02-0.208D-02 0.437D-02 0.649D-02 0.399D-02-0.765D-02 Coeff: -0.433D-01-0.876D-01-0.132D+00-0.102D-02 0.508D+00 0.754D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=2.41D-06 DE=-2.98D-10 OVMax= 4.98D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.70D-09 CP: 1.00D+00 1.07D+00 3.61D-01 8.43D-01 7.15D-01 CP: 7.09D-01 1.86D+00 2.68D+00 2.17D+00 1.41D+00 CP: 9.53D-01 9.37D-01 9.97D-01 1.06D+00 1.58D+00 CP: 2.02D+00 1.67D+00 1.11D+00 E= -5072.87487188393 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -5072.87487188449 IErMin=19 ErrMin= 3.14D-08 ErrMax= 3.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-13 BMatP= 2.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05 0.284D-04 0.148D-04-0.193D-04-0.630D-04-0.141D-03 Coeff-Com: -0.619D-03-0.109D-02 0.636D-03 0.175D-02 0.262D-02 0.313D-02 Coeff-Com: -0.169D-02-0.230D-01-0.691D-01-0.146D+00 0.809D-01 0.463D+00 Coeff-Com: 0.690D+00 Coeff: -0.147D-05 0.284D-04 0.148D-04-0.193D-04-0.630D-04-0.141D-03 Coeff: -0.619D-03-0.109D-02 0.636D-03 0.175D-02 0.262D-02 0.313D-02 Coeff: -0.169D-02-0.230D-01-0.691D-01-0.146D+00 0.809D-01 0.463D+00 Coeff: 0.690D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=1.18D-06 DE=-7.28D-10 OVMax= 2.27D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 8.18D-10 CP: 1.00D+00 1.07D+00 3.61D-01 8.43D-01 7.15D-01 CP: 7.09D-01 1.86D+00 2.68D+00 2.17D+00 1.41D+00 CP: 9.52D-01 9.38D-01 1.00D+00 1.07D+00 1.65D+00 CP: 2.17D+00 1.90D+00 1.42D+00 1.01D+00 E= -5072.87487188280 Delta-E= 0.000000001131 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -5072.87487188449 IErMin=20 ErrMin= 1.28D-08 ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 7.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-06-0.809D-06-0.214D-06 0.293D-04 0.609D-04 0.454D-04 Coeff-Com: 0.155D-03-0.848D-04-0.698D-03-0.690D-03 0.468D-03 0.364D-02 Coeff-Com: 0.985D-02 0.841D-02-0.493D-02-0.883D-01-0.871D-01 0.842D-01 Coeff-Com: 0.404D+00 0.671D+00 Coeff: -0.245D-06-0.809D-06-0.214D-06 0.293D-04 0.609D-04 0.454D-04 Coeff: 0.155D-03-0.848D-04-0.698D-03-0.690D-03 0.468D-03 0.364D-02 Coeff: 0.985D-02 0.841D-02-0.493D-02-0.883D-01-0.871D-01 0.842D-01 Coeff: 0.404D+00 0.671D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.11D-09 MaxDP=5.16D-07 DE= 1.13D-09 OVMax= 9.34D-07 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -5072.87487188335 Delta-E= -0.000000000549 Rises=F Damp=F DIIS: error= 4.44D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -5072.87487188449 IErMin=20 ErrMin= 4.44D-09 ErrMax= 4.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-14 BMatP= 1.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-05-0.284D-05 0.272D-04 0.574D-04 0.616D-04 0.233D-03 Coeff-Com: 0.163D-03-0.621D-03-0.839D-03-0.232D-03 0.179D-02 0.715D-02 Coeff-Com: 0.110D-01 0.140D-01-0.221D-01-0.780D-01-0.569D-01 0.893D-01 Coeff-Com: 0.447D+00 0.588D+00 Coeff: -0.542D-05-0.284D-05 0.272D-04 0.574D-04 0.616D-04 0.233D-03 Coeff: 0.163D-03-0.621D-03-0.839D-03-0.232D-03 0.179D-02 0.715D-02 Coeff: 0.110D-01 0.140D-01-0.221D-01-0.780D-01-0.569D-01 0.893D-01 Coeff: 0.447D+00 0.588D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.40D-10 MaxDP=1.98D-07 DE=-5.49D-10 OVMax= 3.14D-07 SCF Done: E(RB3LYP) = -5072.87487188 A.U. after 21 cycles NFock= 21 Conv=0.44D-09 -V/T= 2.0158 KE= 4.994028050074D+03 PE=-4.960696332811D+04 EE= 2.072894857546D+04 Leave Link 502 at Tue Apr 1 12:57:07 2025, MaxMem= 4026531840 cpu: 8988.3 elap: 500.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 12:57:07 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75549 LenP2D= 219601. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 12:57:08 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 12:57:08 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 12:58:26 2025, MaxMem= 4026531840 cpu: 1409.1 elap: 78.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.10518082D+01 6.41509311D-01-1.33588692D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004205833 0.000557218 0.000053622 2 1 -0.001160404 0.002597882 0.003083020 3 6 -0.000516499 -0.000499053 0.000772965 4 1 -0.000251224 -0.000140190 -0.000624108 5 6 -0.000045113 -0.000694783 -0.000871000 6 1 0.000223075 0.001370630 -0.000681152 7 1 0.000113581 -0.000311413 0.000699461 8 6 0.001123973 -0.001620798 0.000041556 9 1 -0.000342732 -0.000354595 -0.000217770 10 1 0.000376141 0.000079468 -0.000046766 11 16 -0.001597841 -0.000341486 -0.000864590 12 6 0.000522440 0.001373504 0.000498639 13 1 0.000158739 0.000264255 0.000487223 14 1 -0.000468576 0.000108518 -0.000138254 15 1 0.000259340 -0.000273111 0.000049109 16 6 -0.001635192 -0.000135056 -0.000510089 17 8 0.000863446 -0.000007853 0.000663381 18 7 0.000452214 -0.000983138 -0.000272526 19 1 -0.000620994 0.000282913 -0.000153430 20 6 0.000091304 0.001327699 -0.000551802 21 1 -0.000057977 -0.000429707 0.000051980 22 6 0.002645195 0.001428885 -0.001055196 23 1 0.000105704 -0.000766382 0.000940882 24 1 -0.000292685 0.000122788 -0.000141676 25 16 -0.000116201 -0.000021801 0.000460306 26 6 0.000515331 0.000730358 -0.000329510 27 8 -0.000535180 -0.000688026 0.000790912 28 7 -0.002045867 -0.000567611 0.001025496 29 1 0.000602181 -0.000207819 -0.000736690 30 6 -0.000393821 -0.000130453 -0.000380877 31 1 0.000338161 0.000277179 -0.000378484 32 6 0.000140280 0.000326882 0.000466673 33 1 0.000222705 0.000116113 -0.000160725 34 1 0.000239738 -0.000018803 -0.000120496 35 16 -0.000114140 0.000019391 -0.000349367 36 6 0.000055164 -0.000204882 -0.000183441 37 8 -0.000207394 -0.000733175 -0.000161259 38 7 0.000313401 0.001009380 -0.000195835 39 1 0.000374918 -0.000475296 0.000002446 40 6 -0.000653304 -0.000118023 0.000954246 41 1 0.000161502 -0.000486741 -0.000049112 42 6 0.000483709 0.000365089 0.000062822 43 1 -0.000310484 -0.000687575 0.000258054 44 1 -0.000019492 0.000273212 -0.000340148 45 6 -0.000001893 0.000170080 -0.000010183 46 7 -0.000971857 0.000064819 0.000232961 47 1 0.000183577 0.000043044 0.000032314 48 6 0.000819945 -0.000000306 -0.000005724 49 1 0.000317843 0.000107639 0.000020443 50 7 -0.000750565 0.000579145 -0.000218989 51 6 0.000396885 0.000215430 0.000187674 52 1 0.000220894 0.000140694 0.000112002 53 6 0.000203014 0.000390817 -0.000928010 54 8 -0.000993613 -0.000487271 -0.001063818 55 26 0.001670548 0.000445306 0.000001416 56 6 0.000252403 -0.000379176 -0.002137477 57 6 -0.000780424 0.002744227 -0.000198893 58 6 -0.000760515 0.000851146 0.003841890 59 6 0.000220791 -0.001110690 0.001015059 60 7 -0.000082028 0.002526055 -0.000346169 61 6 -0.000140046 -0.000518896 0.001572322 62 6 0.000327267 0.000313951 -0.000751544 63 6 -0.000173005 -0.000571163 -0.000267623 64 6 -0.001035831 -0.002493528 0.001479535 65 6 0.000316070 0.000632027 -0.000078188 66 6 0.001026133 0.000451265 -0.000707982 67 6 -0.000882052 -0.003993707 -0.001203874 68 6 0.001186923 0.008184927 0.005608417 69 8 -0.000910436 -0.002899416 -0.001531123 70 8 -0.000935078 -0.003440702 -0.002965474 71 7 -0.000796136 0.001101480 0.001836522 72 6 0.000554972 -0.002703069 -0.000987101 73 6 -0.000439040 0.000308753 -0.000822271 74 6 -0.001087494 -0.000323151 -0.001395627 75 6 0.001706510 -0.002493469 -0.001201552 76 6 0.000065792 0.000012852 0.000140952 77 6 -0.001072203 -0.000062022 -0.000027732 78 6 0.000579744 -0.000472516 0.000396508 79 7 -0.000111024 -0.001418256 0.001811764 80 6 0.000659489 -0.000041646 -0.004196894 81 6 -0.000936866 0.000783836 0.002131523 82 6 -0.000126352 0.002123943 -0.000185083 83 6 -0.000076460 -0.000588883 -0.002482784 84 6 0.000012782 0.000097066 0.000087182 85 6 0.000184789 -0.000397107 0.000747976 86 6 0.000083510 -0.000002050 -0.000486336 87 7 0.000391721 -0.002412602 -0.002890073 88 6 -0.000248001 0.001841342 0.002642636 89 6 -0.000506043 0.000332959 0.000354899 90 6 -0.000087656 -0.000569865 0.001517015 91 6 -0.002309011 0.001875662 -0.000249664 92 6 -0.000233740 -0.000092642 -0.000159737 93 6 0.002768348 0.000928813 0.000564903 94 6 -0.001400750 0.001612109 0.001924085 95 6 0.000249406 -0.000594738 -0.007112582 96 8 -0.000026097 0.001318714 0.002016193 97 8 0.000242739 -0.001376511 0.002075973 98 1 0.000064757 -0.000262415 -0.000273546 99 1 0.000083442 -0.000059444 -0.000185989 100 1 0.000035651 0.000078799 -0.000030712 101 1 0.000045156 -0.000158374 -0.000108937 102 1 0.000039505 -0.000119546 0.000110513 103 1 0.000262818 -0.000236826 -0.000121879 104 1 0.000025681 0.000077238 -0.000028685 105 1 -0.000077884 0.000121493 0.000234449 106 1 -0.000037663 0.000037552 0.000267410 107 1 0.000002323 0.000001660 0.000141659 108 1 -0.000066036 -0.000140930 0.000024832 109 1 0.000234851 0.000081327 -0.000067891 110 1 0.000338301 0.000028392 0.000306509 111 1 -0.000986389 -0.001548969 -0.000069740 112 1 -0.000084191 -0.000042453 0.000205689 113 1 -0.000240473 0.000030850 0.000143017 114 1 0.000272329 -0.000128738 -0.000277421 115 1 0.000006123 0.000016004 -0.000087730 116 1 -0.000270481 0.000075634 -0.000162812 117 1 0.000274311 -0.000216172 0.000262771 118 1 0.000304263 -0.000121450 0.000707087 119 1 -0.000914136 0.000224833 -0.000916605 120 1 0.000384137 -0.000326262 0.000933710 121 1 -0.000761427 0.000145671 -0.000163982 122 1 0.000149874 0.000161642 0.000069748 123 1 -0.000084971 -0.000350148 -0.000617991 124 1 0.000089267 0.000060648 -0.000169145 125 1 0.000158771 -0.000013166 -0.000149137 126 1 0.000011906 -0.000130803 -0.000089834 127 1 0.000225676 0.000401537 0.000027476 128 1 -0.000432981 -0.000133436 0.000030795 129 1 -0.000364932 -0.000108959 -0.000273228 130 6 -0.000321568 -0.001381339 -0.000807830 131 8 -0.000492033 -0.000016102 -0.000672444 132 6 -0.001212403 0.000008650 -0.000359594 133 1 0.000262551 0.000140473 0.000888582 134 1 0.000148373 -0.000495835 0.000187951 135 1 0.000941869 0.000224839 -0.000337014 136 7 0.001411080 0.000514665 -0.000437651 137 1 -0.000652784 -0.000188800 0.000443557 138 1 -0.000058601 -0.000018604 -0.000148486 139 6 0.000062694 0.001444477 0.000380472 140 8 -0.000072729 -0.000348779 -0.000044001 141 6 0.000147471 -0.000177727 0.000052333 142 1 -0.000076913 -0.000000208 0.000028487 143 1 0.000031038 -0.000031450 0.000092141 144 1 -0.000018853 -0.000049508 0.000025751 145 7 0.000075342 -0.001892899 0.000251245 146 1 0.000280958 0.001402807 0.001308419 147 1 0.000139105 0.000093685 -0.000101434 148 6 0.001094475 0.001753505 -0.000276136 149 8 -0.000351240 -0.000694027 -0.000269770 150 6 -0.000139597 -0.000327314 0.000592594 151 1 0.000331062 -0.000054735 -0.000155175 152 1 -0.000096386 -0.000078454 -0.000172142 153 1 -0.000084005 -0.000002676 0.000060996 154 7 -0.000545677 0.000532377 -0.000462912 155 1 0.000179796 -0.000475027 0.000612967 156 1 0.000358562 0.000184501 0.000060550 ------------------------------------------------------------------- Cartesian Forces: Max 0.008184927 RMS 0.001062706 Leave Link 716 at Tue Apr 1 12:58:26 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004695740 RMS 0.000991214 Search for a local minimum. Step number 10 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99121D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -5.95D-04 DEPred=-2.52D-03 R= 2.37D-01 Trust test= 2.37D-01 RLast= 3.98D-01 DXMaxT set to 8.92D-02 ITU= 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00227 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00233 0.00238 0.00246 0.00247 Eigenvalues --- 0.00259 0.00264 0.00268 0.00270 0.00293 Eigenvalues --- 0.00308 0.00321 0.00332 0.00409 0.00422 Eigenvalues --- 0.00460 0.00534 0.00539 0.00596 0.00615 Eigenvalues --- 0.00770 0.00773 0.00778 0.00783 0.00794 Eigenvalues --- 0.00820 0.00936 0.00937 0.00950 0.00983 Eigenvalues --- 0.01047 0.01063 0.01074 0.01117 0.01119 Eigenvalues --- 0.01128 0.01176 0.01213 0.01243 0.01256 Eigenvalues --- 0.01332 0.01349 0.01370 0.01411 0.01413 Eigenvalues --- 0.01444 0.01460 0.01502 0.01518 0.01556 Eigenvalues --- 0.01581 0.01591 0.01613 0.01647 0.01674 Eigenvalues --- 0.01684 0.01758 0.01789 0.01852 0.01874 Eigenvalues --- 0.01911 0.01941 0.01953 0.01965 0.01976 Eigenvalues --- 0.01984 0.02004 0.02026 0.02034 0.02054 Eigenvalues --- 0.02060 0.02069 0.02093 0.02125 0.02149 Eigenvalues --- 0.02165 0.02181 0.02196 0.02240 0.02253 Eigenvalues --- 0.02290 0.02316 0.02352 0.02368 0.02438 Eigenvalues --- 0.02486 0.02499 0.02827 0.02954 0.03147 Eigenvalues --- 0.03296 0.03368 0.03702 0.03723 0.03777 Eigenvalues --- 0.03889 0.04041 0.04133 0.04187 0.04225 Eigenvalues --- 0.04290 0.04349 0.04392 0.04415 0.04647 Eigenvalues --- 0.04717 0.04763 0.04925 0.04959 0.05080 Eigenvalues --- 0.05124 0.05174 0.05193 0.05252 0.05338 Eigenvalues --- 0.05343 0.05349 0.05370 0.05426 0.05457 Eigenvalues --- 0.05583 0.05683 0.05692 0.05696 0.05746 Eigenvalues --- 0.05851 0.06052 0.06201 0.06265 0.06312 Eigenvalues --- 0.06427 0.06695 0.06856 0.06934 0.07015 Eigenvalues --- 0.07031 0.07033 0.07046 0.07050 0.07099 Eigenvalues --- 0.07148 0.07193 0.07196 0.07198 0.07348 Eigenvalues --- 0.07421 0.07440 0.07527 0.07537 0.07909 Eigenvalues --- 0.07970 0.08439 0.08535 0.08768 0.09025 Eigenvalues --- 0.09461 0.09585 0.09695 0.09748 0.09966 Eigenvalues --- 0.10061 0.10602 0.11157 0.11185 0.11363 Eigenvalues --- 0.11660 0.12003 0.12234 0.12419 0.12735 Eigenvalues --- 0.12770 0.12896 0.13052 0.13102 0.13259 Eigenvalues --- 0.13510 0.13876 0.14354 0.14676 0.14897 Eigenvalues --- 0.15076 0.15393 0.15516 0.15559 0.15920 Eigenvalues --- 0.15973 0.15985 0.15995 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16033 Eigenvalues --- 0.16041 0.16050 0.16495 0.16707 0.16890 Eigenvalues --- 0.17133 0.17347 0.17392 0.18008 0.18066 Eigenvalues --- 0.18668 0.18803 0.18926 0.19024 0.19244 Eigenvalues --- 0.19478 0.19718 0.20180 0.20219 0.20717 Eigenvalues --- 0.20825 0.21219 0.21503 0.21978 0.22012 Eigenvalues --- 0.22149 0.22341 0.22439 0.22476 0.22729 Eigenvalues --- 0.22809 0.22910 0.23022 0.23321 0.23566 Eigenvalues --- 0.23592 0.23711 0.23732 0.23749 0.23768 Eigenvalues --- 0.23937 0.24066 0.24217 0.24273 0.24510 Eigenvalues --- 0.24681 0.24720 0.24740 0.24829 0.24877 Eigenvalues --- 0.24908 0.24927 0.24932 0.24941 0.24950 Eigenvalues --- 0.24957 0.24963 0.24976 0.24977 0.24986 Eigenvalues --- 0.24987 0.24993 0.24994 0.24996 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25849 0.26549 0.27192 Eigenvalues --- 0.27917 0.27951 0.28028 0.28181 0.28241 Eigenvalues --- 0.28312 0.28359 0.28456 0.28638 0.28671 Eigenvalues --- 0.28722 0.29204 0.29499 0.30333 0.30562 Eigenvalues --- 0.30649 0.30990 0.31470 0.31694 0.32030 Eigenvalues --- 0.32404 0.32441 0.32508 0.32558 0.32625 Eigenvalues --- 0.32750 0.33010 0.33462 0.33764 0.33867 Eigenvalues --- 0.33878 0.33892 0.33918 0.33927 0.33935 Eigenvalues --- 0.33955 0.33957 0.33961 0.33966 0.33968 Eigenvalues --- 0.33981 0.34052 0.34094 0.34142 0.34162 Eigenvalues --- 0.34171 0.34180 0.34185 0.34209 0.34224 Eigenvalues --- 0.34234 0.34244 0.34266 0.34267 0.34278 Eigenvalues --- 0.34323 0.34327 0.34336 0.34338 0.34348 Eigenvalues --- 0.34366 0.34373 0.34376 0.34406 0.34410 Eigenvalues --- 0.34414 0.34424 0.34427 0.34431 0.34450 Eigenvalues --- 0.34455 0.34482 0.34518 0.34524 0.34565 Eigenvalues --- 0.34599 0.34614 0.34635 0.34654 0.34664 Eigenvalues --- 0.34672 0.34685 0.34724 0.34734 0.34913 Eigenvalues --- 0.35450 0.35477 0.35582 0.35610 0.35707 Eigenvalues --- 0.36134 0.36171 0.36316 0.36806 0.36952 Eigenvalues --- 0.37162 0.37436 0.37474 0.38156 0.38413 Eigenvalues --- 0.39088 0.39473 0.40243 0.41637 0.41944 Eigenvalues --- 0.42279 0.42425 0.42690 0.43904 0.44059 Eigenvalues --- 0.44576 0.44672 0.45127 0.45276 0.45388 Eigenvalues --- 0.45498 0.45940 0.45993 0.46030 0.46071 Eigenvalues --- 0.46215 0.46995 0.47636 0.48466 0.48627 Eigenvalues --- 0.48805 0.48996 0.49084 0.49244 0.49369 Eigenvalues --- 0.50042 0.51033 0.51347 0.51876 0.52048 Eigenvalues --- 0.52280 0.53220 0.53993 0.54304 0.55296 Eigenvalues --- 0.56378 0.58659 0.76393 0.81235 0.82777 Eigenvalues --- 0.84449 0.88139 0.89503 0.90628 0.91289 Eigenvalues --- 0.91556 0.92233 0.92920 1.14565 1.37802 Eigenvalues --- 4.46002 33.00154 RFO step: Lambda=-3.88260384D-03 EMin= 1.89334295D-03 Quartic linear search produced a step of -0.37307. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.06906735 RMS(Int)= 0.00107289 Iteration 2 RMS(Cart)= 0.00203541 RMS(Int)= 0.00034638 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00034637 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034637 ITry= 1 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98911 -0.00372 -0.00358 -0.00118 -0.00475 1.98435 R2 2.75647 -0.00041 -0.00144 0.00309 0.00165 2.75812 R3 2.60030 -0.00040 0.00117 -0.00253 -0.00136 2.59894 R4 2.07546 -0.00063 -0.00019 -0.00072 -0.00091 2.07455 R5 2.91408 0.00030 0.00045 -0.00028 0.00017 2.91425 R6 2.91391 0.00007 -0.00051 0.00163 0.00112 2.91504 R7 2.07577 -0.00036 -0.00028 0.00017 -0.00011 2.07566 R8 2.06880 -0.00054 -0.00014 -0.00122 -0.00136 2.06744 R9 2.89019 -0.00253 -0.00072 -0.00107 -0.00179 2.88840 R10 2.06175 -0.00001 -0.00014 0.00047 0.00033 2.06209 R11 2.06679 0.00023 -0.00002 0.00048 0.00045 2.06725 R12 3.48253 -0.00062 -0.00097 0.00345 0.00248 3.48501 R13 3.44888 0.00035 -0.00019 0.00134 0.00114 3.45003 R14 4.69152 -0.00209 -0.01043 0.01533 0.00490 4.69642 R15 2.06692 -0.00027 0.00008 -0.00077 -0.00069 2.06624 R16 2.06393 -0.00001 -0.00014 0.00012 -0.00002 2.06391 R17 2.06798 -0.00004 -0.00000 -0.00025 -0.00025 2.06772 R18 2.32654 -0.00050 0.00023 -0.00136 -0.00114 2.32541 R19 2.56835 -0.00055 -0.00060 -0.00080 -0.00140 2.56694 R20 1.91807 0.00024 -0.00010 0.00030 0.00020 1.91826 R21 2.76384 0.00006 -0.00079 0.00045 -0.00034 2.76350 R22 2.59347 0.00094 0.00082 0.00070 0.00152 2.59498 R23 2.06738 0.00010 -0.00023 0.00073 0.00050 2.06788 R24 2.91814 0.00147 -0.00089 0.00195 0.00106 2.91920 R25 2.90674 0.00175 0.00078 -0.00104 -0.00026 2.90648 R26 2.07151 -0.00033 0.00005 -0.00077 -0.00071 2.07080 R27 2.06688 -0.00015 0.00013 -0.00068 -0.00054 2.06634 R28 3.45642 0.00279 0.00007 0.00334 0.00341 3.45983 R29 3.57987 0.00216 -0.00442 0.01305 0.00863 3.58850 R30 2.32844 0.00114 -0.00025 0.00311 0.00287 2.33131 R31 2.55253 0.00005 -0.00055 -0.00100 -0.00155 2.55098 R32 1.91572 -0.00039 0.00015 -0.00113 -0.00098 1.91474 R33 2.75012 0.00002 0.00034 -0.00090 -0.00057 2.74955 R34 2.58198 0.00094 0.00103 0.00024 0.00127 2.58325 R35 2.07132 -0.00017 0.00008 -0.00051 -0.00043 2.07090 R36 2.90773 -0.00048 0.00007 -0.00198 -0.00192 2.90582 R37 2.91084 0.00008 0.00080 -0.00123 -0.00043 2.91041 R38 2.06698 0.00006 -0.00002 -0.00002 -0.00004 2.06694 R39 2.06661 0.00001 -0.00003 0.00016 0.00013 2.06675 R40 3.47999 -0.00005 0.00001 0.00023 0.00024 3.48023 R41 3.57465 -0.00014 -0.00383 0.00445 0.00062 3.57527 R42 2.33511 -0.00006 -0.00045 -0.00022 -0.00066 2.33444 R43 2.56439 -0.00042 0.00077 -0.00142 -0.00064 2.56375 R44 1.93257 -0.00045 -0.00018 0.00072 0.00054 1.93311 R45 2.75983 -0.00073 -0.00050 0.00027 -0.00023 2.75960 R46 2.06701 0.00034 -0.00019 0.00094 0.00074 2.06775 R47 2.91389 -0.00169 0.00016 -0.00150 -0.00133 2.91255 R48 2.92120 -0.00022 0.00025 -0.00105 -0.00081 2.92040 R49 2.06408 -0.00055 -0.00032 0.00024 -0.00008 2.06400 R50 2.07635 -0.00001 0.00008 -0.00063 -0.00055 2.07580 R51 2.82896 -0.00107 0.00020 -0.00159 -0.00140 2.82757 R52 2.62584 -0.00004 -0.00008 -0.00092 -0.00100 2.62484 R53 2.59570 -0.00177 0.00013 -0.00193 -0.00180 2.59390 R54 1.90625 0.00016 -0.00000 0.00060 0.00059 1.90684 R55 2.57366 0.00020 -0.00007 -0.00116 -0.00123 2.57243 R56 2.04019 -0.00012 0.00004 -0.00049 -0.00044 2.03974 R57 2.49191 0.00078 0.00022 0.00138 0.00160 2.49351 R58 2.60465 -0.00066 -0.00026 0.00124 0.00098 2.60563 R59 3.85162 -0.00042 -0.00056 0.00139 0.00083 3.85245 R60 2.03876 -0.00006 -0.00019 0.00012 -0.00007 2.03869 R61 2.33092 0.00054 0.00014 0.00012 0.00025 2.33117 R62 2.57266 0.00023 -0.00099 0.00063 -0.00036 2.57229 R63 3.81742 -0.00022 -0.00205 0.00140 -0.00070 3.81672 R64 3.85894 -0.00098 0.00216 -0.00500 -0.00287 3.85607 R65 3.85178 -0.00009 -0.00065 -0.00143 -0.00210 3.84968 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0.00312 0.00079 -0.06350 D353 3.07668 -0.00009 -0.00110 0.00099 -0.00012 3.07656 D354 -3.13491 -0.00005 -0.00251 0.00561 0.00310 -3.13181 D355 0.00606 0.00019 -0.00129 0.00348 0.00218 0.00824 D356 -3.11322 0.00132 0.00041 -0.00059 -0.00018 -3.11340 D357 -0.01344 0.00070 -0.00047 0.00009 -0.00040 -0.01383 D358 -0.00413 0.00066 0.00122 -0.00471 -0.00350 -0.00762 D359 3.09566 0.00004 0.00034 -0.00404 -0.00371 3.09195 D360 0.00744 -0.00051 -0.00190 0.00646 0.00454 0.01198 D361 3.12300 -0.00078 -0.00296 0.00996 0.00698 3.12998 D362 -3.08933 0.00016 -0.00086 0.00562 0.00474 -3.08459 D363 0.02622 -0.00012 -0.00192 0.00912 0.00718 0.03340 D364 -0.94161 0.00049 -0.00117 0.00647 0.00530 -0.93631 D365 1.13986 0.00049 -0.00043 0.00531 0.00489 1.14475 D366 -3.03005 0.00056 -0.00131 0.00764 0.00633 -3.02372 D367 2.14792 -0.00029 -0.00232 0.00736 0.00503 2.15296 D368 -2.05379 -0.00029 -0.00158 0.00620 0.00462 -2.04916 D369 0.05948 -0.00022 -0.00245 0.00853 0.00607 0.06555 D370 3.13225 0.00045 0.00330 -0.00862 -0.00532 3.12693 D371 -0.00871 0.00021 0.00206 -0.00646 -0.00440 -0.01310 D372 0.01488 0.00074 0.00428 -0.01193 -0.00764 0.00724 D373 -3.12607 0.00050 0.00304 -0.00978 -0.00672 -3.13279 D374 -1.12788 0.00205 0.00699 -0.01557 -0.00858 -1.13646 D375 1.03330 0.00114 0.00593 -0.01397 -0.00803 1.02527 D376 3.13787 0.00135 0.00467 -0.01357 -0.00889 3.12898 D377 1.98356 0.00171 0.00576 -0.01150 -0.00574 1.97782 D378 -2.13844 0.00080 0.00471 -0.00990 -0.00519 -2.14363 D379 -0.03388 0.00101 0.00344 -0.00950 -0.00605 -0.03993 D380 1.16318 -0.00131 -0.00346 0.00502 0.00156 1.16474 D381 -3.04128 -0.00110 -0.00208 0.00458 0.00249 -3.03879 D382 -0.95757 -0.00118 -0.00235 0.00432 0.00196 -0.95561 D383 -1.06585 0.00079 -0.00102 0.00130 0.00028 -1.06557 D384 1.01288 0.00101 0.00036 0.00085 0.00122 1.01410 D385 3.09658 0.00092 0.00009 0.00059 0.00069 3.09727 D386 3.09852 0.00020 0.00005 0.00025 0.00030 3.09882 D387 -1.10594 0.00042 0.00143 -0.00020 0.00124 -1.10470 D388 0.97777 0.00033 0.00116 -0.00045 0.00071 0.97848 D389 0.01345 0.00010 -0.00134 0.00341 0.00205 0.01550 D390 -3.13775 0.00003 -0.00012 -0.00360 -0.00374 -3.14150 D391 -3.11659 0.00015 0.00126 -0.00210 -0.00084 -3.11743 D392 0.01540 0.00008 0.00248 -0.00910 -0.00664 0.00876 D393 -0.01340 0.00000 0.00012 0.00824 0.00834 -0.00506 D394 -3.13692 -0.00012 -0.00453 0.01402 0.00947 -3.12745 D395 3.11656 -0.00005 -0.00252 0.01377 0.01123 3.12779 D396 -0.00696 -0.00017 -0.00717 0.01955 0.01237 0.00541 D397 3.11354 -0.00002 0.00451 -0.01198 -0.00750 3.10605 D398 -0.00407 0.00002 -0.00072 0.00205 0.00131 -0.00276 D399 -0.01853 0.00006 0.00331 -0.00509 -0.00179 -0.02032 D400 -3.13614 0.00010 -0.00192 0.00895 0.00702 -3.12912 D401 0.01316 -0.00015 -0.00722 0.01614 0.00891 0.02207 D402 -3.11380 0.00006 -0.00688 0.02330 0.01640 -3.09739 D403 3.12962 -0.00018 -0.00174 0.00145 -0.00030 3.12932 D404 0.00266 0.00002 -0.00140 0.00861 0.00719 0.00986 D405 -0.98159 -0.00009 0.00347 -0.01048 -0.00701 -0.98860 D406 1.11454 -0.00005 0.00382 -0.01082 -0.00700 1.10754 D407 -3.08212 0.00001 0.00380 -0.01029 -0.00648 -3.08860 D408 2.18937 -0.00005 -0.00295 0.00677 0.00382 2.19319 D409 -1.99769 -0.00002 -0.00260 0.00643 0.00383 -1.99386 D410 0.08884 0.00005 -0.00261 0.00696 0.00435 0.09319 D411 -3.12829 0.00011 0.00477 -0.01728 -0.01253 -3.14083 D412 -0.00442 0.00021 0.00933 -0.02302 -0.01370 -0.01812 D413 -0.00004 -0.00011 0.00444 -0.02382 -0.01941 -0.01945 D414 3.12384 0.00000 0.00901 -0.02956 -0.02058 3.10326 D415 1.89261 -0.00068 -0.00618 -0.00096 -0.00714 1.88547 D416 -2.34642 -0.00007 -0.00249 -0.00003 -0.00252 -2.34894 D417 -0.29980 0.00030 0.00102 -0.00203 -0.00100 -0.30080 D418 -1.23209 -0.00044 -0.00576 0.00726 0.00149 -1.23060 D419 0.81207 0.00018 -0.00207 0.00819 0.00611 0.81817 D420 2.85869 0.00055 0.00144 0.00619 0.00763 2.86631 D421 2.19380 0.00035 0.01074 -0.02668 -0.01591 2.17789 D422 -1.91537 0.00049 0.00792 -0.01983 -0.01189 -1.92727 D423 0.12117 0.00044 0.01570 -0.03599 -0.02032 0.10084 D424 0.11036 -0.00040 0.00691 -0.02717 -0.02023 0.09013 D425 2.28436 -0.00026 0.00409 -0.02032 -0.01621 2.26815 D426 -1.96228 -0.00031 0.01187 -0.03648 -0.02464 -1.98692 D427 -1.90717 -0.00049 0.00479 -0.02613 -0.02133 -1.92850 D428 0.26684 -0.00035 0.00197 -0.01928 -0.01731 0.24953 D429 2.30338 -0.00041 0.00974 -0.03544 -0.02574 2.27764 D430 2.73689 -0.00142 -0.02444 0.00950 -0.01490 2.72199 D431 -0.47268 0.00097 -0.01241 0.09715 0.08474 -0.38794 D432 0.54147 -0.00120 -0.02264 0.00654 -0.01608 0.52539 D433 -2.66810 0.00119 -0.01060 0.09418 0.08356 -2.58454 D434 -1.45057 -0.00008 -0.02394 0.01797 -0.00597 -1.45655 D435 1.62304 0.00231 -0.01190 0.10562 0.09367 1.71672 D436 -1.82336 -0.00103 0.01845 -0.07361 -0.05518 -1.87854 D437 0.25634 -0.00046 0.01953 -0.07277 -0.05324 0.20309 D438 2.39702 -0.00090 0.02110 -0.07758 -0.05649 2.34053 D439 1.25163 -0.00067 0.01601 -0.05724 -0.04123 1.21040 D440 -2.95186 -0.00010 0.01710 -0.05640 -0.03929 -2.99115 D441 -0.81118 -0.00055 0.01866 -0.06120 -0.04254 -0.85371 D442 -2.16199 -0.00009 0.00081 -0.00514 -0.00433 -2.16632 D443 -0.03718 -0.00006 0.00049 -0.00438 -0.00388 -0.04106 D444 2.08501 -0.00007 0.00090 -0.00512 -0.00423 2.08078 D445 0.95505 -0.00002 0.00092 -0.00206 -0.00113 0.95392 D446 3.07986 0.00001 0.00061 -0.00129 -0.00068 3.07917 D447 -1.08115 -0.00000 0.00101 -0.00204 -0.00103 -1.08217 D448 -0.81385 -0.00026 0.00470 -0.01537 -0.01067 -0.82452 D449 1.29007 -0.00017 0.00335 -0.01244 -0.00909 1.28098 D450 -2.92347 -0.00005 0.00251 -0.01039 -0.00788 -2.93136 D451 2.33072 -0.00032 0.00657 -0.02202 -0.01545 2.31526 D452 -1.84855 -0.00023 0.00522 -0.01909 -0.01387 -1.86242 D453 0.22110 -0.00011 0.00438 -0.01705 -0.01267 0.20843 Item Value Threshold Converged? Maximum Force 0.004696 0.002500 NO RMS Force 0.000991 0.001667 YES Maximum Displacement 0.447357 0.010000 NO RMS Displacement 0.069710 0.006667 NO Predicted change in Energy=-2.498894D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 12:58:27 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.631378 -1.667090 2.294502 2 1 0 16.284343 -1.997356 1.541364 3 6 0 15.059988 -0.331704 2.151345 4 1 0 15.184438 0.204136 3.101378 5 6 0 15.741724 0.442864 1.005254 6 1 0 15.892342 -0.250676 0.166934 7 1 0 15.071821 1.240679 0.671114 8 6 0 17.125548 0.999766 1.338613 9 1 0 17.791408 0.192917 1.649039 10 1 0 17.568046 1.459671 0.450138 11 16 0 17.185190 2.238650 2.703396 12 6 0 16.047765 3.492505 2.019873 13 1 0 15.031422 3.091430 1.978401 14 1 0 16.081425 4.352069 2.692822 15 1 0 16.374603 3.810303 1.025167 16 6 0 13.537756 -0.331975 1.901672 17 8 0 12.889575 0.713212 1.860383 18 7 0 21.282941 10.709972 -0.012689 19 1 0 21.085345 10.633735 -1.005450 20 6 0 21.110667 9.459771 0.726146 21 1 0 20.140423 9.444005 1.231924 22 6 0 21.227342 8.266929 -0.248453 23 1 0 22.230426 8.257972 -0.689548 24 1 0 21.090049 7.329479 0.297429 25 16 0 20.046494 8.278098 -1.647571 26 6 0 22.162421 9.266551 1.831612 27 8 0 21.853418 8.657603 2.859065 28 7 0 21.409513 9.426345 6.165866 29 1 0 20.436831 9.445860 5.882747 30 6 0 21.821474 8.340911 7.042872 31 1 0 22.047780 8.724556 8.044139 32 6 0 20.728959 7.261640 7.120867 33 1 0 20.564435 6.814457 6.136330 34 1 0 21.063099 6.476954 7.805515 35 16 0 19.121539 7.960065 7.686655 36 6 0 23.133884 7.699317 6.555112 37 8 0 24.012335 7.360842 7.354995 38 7 0 23.220570 7.495563 5.216627 39 1 0 22.551402 7.944026 4.586123 40 6 0 24.451756 6.988342 4.617104 41 1 0 24.884414 6.288188 5.338130 42 6 0 24.202907 6.284425 3.268753 43 1 0 23.875892 7.029563 2.540208 44 1 0 25.175545 5.921705 2.909537 45 6 0 23.211047 5.164593 3.301168 46 7 0 23.532525 3.858604 3.648131 47 1 0 24.444457 3.514118 3.908723 48 6 0 22.404298 3.102059 3.559783 49 1 0 22.363641 2.043047 3.764511 50 7 0 21.383255 3.845665 3.178173 51 6 0 21.868520 5.126291 3.017837 52 1 0 21.221094 5.937340 2.723032 53 6 0 25.406061 8.193851 4.461117 54 8 0 25.510847 8.836693 3.413476 55 26 0 19.484263 3.164920 2.884193 56 6 0 20.351377 -0.060460 3.670652 57 6 0 20.292162 2.578908 -0.373694 58 6 0 18.474735 6.346900 2.070134 59 6 0 18.897085 3.813361 6.176491 60 7 0 20.208979 1.582216 1.859933 61 6 0 20.430677 0.315516 2.328910 62 6 0 20.799870 -0.594580 1.240244 63 6 0 20.852739 0.174374 0.111117 64 6 0 20.463919 1.524152 0.511122 65 6 0 21.156161 -0.244362 -1.296448 66 6 0 20.899890 -2.086684 1.374729 67 6 0 19.494924 -2.726902 1.429675 68 6 0 18.659231 -2.570843 0.127883 69 8 0 19.251903 -2.735544 -0.957114 70 8 0 17.394132 -2.480462 0.281711 71 7 0 19.365744 4.255489 1.163602 72 6 0 19.768624 3.843339 -0.077186 73 6 0 19.562185 4.882533 -1.061533 74 6 0 19.024587 5.955584 -0.380376 75 6 0 18.920304 5.544119 1.016309 76 6 0 19.883210 4.749426 -2.523261 77 6 0 18.602957 7.291999 -0.906067 78 6 0 17.508871 7.248797 -1.983308 79 7 0 18.772690 4.764945 3.925163 80 6 0 18.429906 5.994411 3.419363 81 6 0 18.057450 6.904166 4.481853 82 6 0 18.172817 6.191132 5.655868 83 6 0 18.632431 4.857113 5.281723 84 6 0 17.688921 8.344936 4.271030 85 6 0 17.928657 6.627809 7.068912 86 6 0 16.509847 7.141088 7.357128 87 7 0 19.619728 2.097872 4.588154 88 6 0 19.342331 2.538456 5.855355 89 6 0 19.557840 1.476787 6.833571 90 6 0 19.947317 0.373216 6.128186 91 6 0 19.994407 0.787222 4.720750 92 6 0 19.334815 1.610490 8.310580 93 6 0 20.255215 -1.016629 6.592143 94 6 0 19.183398 -2.072021 6.202831 95 6 0 19.752168 -3.295888 5.407093 96 8 0 19.072087 -4.341599 5.484807 97 8 0 20.851532 -3.099698 4.806060 98 1 0 19.919181 2.433603 8.746517 99 1 0 18.279958 1.807146 8.549476 100 1 0 19.618976 0.690363 8.830368 101 1 0 18.473693 8.871215 3.709958 102 1 0 16.758896 8.452968 3.694880 103 1 0 17.558183 8.874284 5.217668 104 1 0 20.827602 4.213363 -2.673715 105 1 0 19.110471 4.181509 -3.061080 106 1 0 19.981871 5.725492 -3.005682 107 1 0 20.242678 -0.305553 -1.898551 108 1 0 21.852498 0.454574 -1.783028 109 1 0 21.582701 -1.248304 -1.316918 110 1 0 18.632162 -2.428930 7.080094 111 1 0 18.430209 -1.602273 5.555273 112 1 0 16.261893 8.020233 6.756112 113 1 0 15.791514 6.351807 7.109891 114 1 0 16.390147 7.399862 8.415904 115 1 0 17.831874 6.688027 -2.864844 116 1 0 16.627730 6.744515 -1.572202 117 1 0 17.218047 8.258254 -2.298200 118 1 0 19.623720 -3.800790 1.626805 119 1 0 18.947648 -2.330752 2.290563 120 1 0 21.182047 -1.358240 6.113201 121 1 0 20.428450 -1.017323 7.676601 122 1 0 21.436648 -2.502237 0.515806 123 1 0 21.431376 -2.368405 2.291393 124 1 0 18.720796 3.998562 7.230946 125 1 0 18.146048 7.353769 1.833722 126 1 0 20.539414 2.384245 -1.412051 127 1 0 20.591176 -1.094861 3.926903 128 1 0 18.110477 5.783410 7.736374 129 1 0 18.237463 7.910173 -0.082709 130 6 0 15.726075 -2.241165 3.540667 131 8 0 15.203682 -1.752253 4.542365 132 6 0 16.470281 -3.570211 3.563880 133 1 0 15.738510 -4.374057 3.724175 134 1 0 16.989775 -3.764642 2.623013 135 1 0 17.191871 -3.608660 4.385909 136 7 0 12.985034 -1.556807 1.703049 137 1 0 13.577551 -2.372499 1.773823 138 1 0 11.985545 -1.635138 1.598925 139 6 0 20.990017 11.913006 0.581110 140 8 0 20.832702 12.033134 1.789118 141 6 0 20.900894 13.105779 -0.363373 142 1 0 21.596462 13.878500 -0.021938 143 1 0 21.123951 12.859405 -1.406122 144 1 0 19.891320 13.525492 -0.305297 145 7 0 23.411742 9.694936 1.552397 146 1 0 24.193778 9.445109 2.161933 147 1 0 23.586336 10.207302 0.700928 148 6 0 22.186985 10.540488 6.014518 149 8 0 23.320745 10.602248 6.486900 150 6 0 21.553315 11.676020 5.228769 151 1 0 21.088872 11.334520 4.299259 152 1 0 20.782143 12.166843 5.836733 153 1 0 22.326946 12.407931 4.990874 154 7 0 26.093354 8.499157 5.595700 155 1 0 25.697264 8.143560 6.467589 156 1 0 26.467183 9.440868 5.626594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332318 0.0150758 0.0136382 Leave Link 202 at Tue Apr 1 12:58:27 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18785.8065375977 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 12:58:27 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75409 LenP2D= 219161. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.37D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1327 1296 1303 1316 1327 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 12:58:30 2025, MaxMem= 4026531840 cpu: 61.7 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 12:58:31 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.002972 -0.008286 -0.010176 Rot= 1.000000 0.000232 0.000229 0.000039 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99025465377 Leave Link 401 at Tue Apr 1 12:58:41 2025, MaxMem= 4026531840 cpu: 188.6 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.83426433081 DIIS: error= 4.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.83426433081 IErMin= 1 ErrMin= 4.73D-03 ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-02 BMatP= 2.16D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.833 Goal= None Shift= 0.000 GapD= 0.833 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.26D-04 MaxDP=2.98D-02 OVMax= 4.65D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.26D-04 CP: 1.00D+00 E= -5072.87175035456 Delta-E= -0.037486023750 Rises=F Damp=F DIIS: error= 8.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87175035456 IErMin= 2 ErrMin= 8.10D-04 ErrMax= 8.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 2.16D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.10D-03 Coeff-Com: -0.395D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.392D-02 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.29D-05 MaxDP=8.89D-03 DE=-3.75D-02 OVMax= 1.97D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.29D-05 CP: 9.99D-01 1.01D+00 E= -5072.86982897303 Delta-E= 0.001921381536 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87175035456 IErMin= 2 ErrMin= 8.10D-04 ErrMax= 2.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-03 BMatP= 1.04D-03 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.475D-01 0.689D+00 0.358D+00 Coeff-En: 0.000D+00 0.716D+00 0.284D+00 Coeff: -0.853D-02 0.711D+00 0.297D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=5.60D-03 DE= 1.92D-03 OVMax= 1.78D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 1.00D+00 1.04D+00 4.41D-01 E= -5072.87283955942 Delta-E= -0.003010586392 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87283955942 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-05 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.286D-01 0.352D+00 0.161D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.286D-01 0.352D+00 0.160D+00 0.517D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.50D-03 DE=-3.01D-03 OVMax= 5.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.06D+00 4.34D-01 5.28D-01 E= -5072.87286174209 Delta-E= -0.000022182674 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87286174209 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-05 BMatP= 9.19D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: -0.134D-01 0.147D+00 0.575D-01 0.448D+00 0.361D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.446D+00 0.554D+00 Coeff: -0.133D-01 0.146D+00 0.573D-01 0.448D+00 0.362D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=1.62D-03 DE=-2.22D-05 OVMax= 3.66D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 1.00D+00 1.06D+00 4.23D-01 6.70D-01 4.83D-01 E= -5072.87291367583 Delta-E= -0.000051933741 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87291367583 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 8.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.570D-02 0.536D-01 0.160D-01 0.295D+00 0.336D+00 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.448D-01 0.243D+00 0.712D+00 Coeff: -0.569D-02 0.535D-01 0.160D-01 0.295D+00 0.336D+00 0.305D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=9.12D-04 DE=-5.19D-05 OVMax= 1.82D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.06D+00 4.18D-01 7.32D-01 5.09D-01 CP: 4.90D-01 E= -5072.87293116278 Delta-E= -0.000017486949 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87293116278 IErMin= 7 ErrMin= 5.44D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 3.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.998D-02-0.173D-03 0.137D+00 0.192D+00 0.250D+00 Coeff-Com: 0.413D+00 Coeff: -0.163D-02 0.998D-02-0.173D-03 0.137D+00 0.192D+00 0.250D+00 Coeff: 0.413D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.73D-04 DE=-1.75D-05 OVMax= 1.01D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.06D+00 4.26D-01 7.17D-01 5.89D-01 CP: 5.66D-01 5.59D-01 E= -5072.87293434670 Delta-E= -0.000003183915 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87293434670 IErMin= 8 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.906D-02-0.532D-02 0.188D-01 0.478D-01 0.968D-01 Coeff-Com: 0.295D+00 0.555D+00 Coeff: 0.436D-03-0.906D-02-0.532D-02 0.188D-01 0.478D-01 0.968D-01 Coeff: 0.295D+00 0.555D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.38D-07 MaxDP=1.53D-04 DE=-3.18D-06 OVMax= 3.75D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.06D+00 4.26D-01 7.33D-01 5.88D-01 CP: 5.97D-01 7.25D-01 8.98D-01 E= -5072.87293502181 Delta-E= -0.000000675114 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87293502181 IErMin= 9 ErrMin= 9.95D-06 ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 4.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-03-0.715D-02-0.310D-02-0.130D-01-0.653D-02 0.117D-01 Coeff-Com: 0.938D-01 0.321D+00 0.602D+00 Coeff: 0.534D-03-0.715D-02-0.310D-02-0.130D-01-0.653D-02 0.117D-01 Coeff: 0.938D-01 0.321D+00 0.602D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=1.41D-04 DE=-6.75D-07 OVMax= 2.98D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 1.06D+00 4.26D-01 7.34D-01 5.99D-01 CP: 6.21D-01 7.72D-01 1.15D+00 1.15D+00 E= -5072.87293523712 Delta-E= -0.000000215306 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87293523712 IErMin=10 ErrMin= 6.95D-06 ErrMax= 6.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 7.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.135D-02-0.146D-03-0.137D-01-0.195D-01-0.241D-01 Coeff-Com: -0.389D-01 0.130D-01 0.360D+00 0.724D+00 Coeff: 0.184D-03-0.135D-02-0.146D-03-0.137D-01-0.195D-01-0.241D-01 Coeff: -0.389D-01 0.130D-01 0.360D+00 0.724D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=1.44D-04 DE=-2.15D-07 OVMax= 3.01D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.06D+00 4.26D-01 7.36D-01 6.05D-01 CP: 6.42D-01 8.25D-01 1.33D+00 1.64D+00 1.03D+00 E= -5072.87293536290 Delta-E= -0.000000125776 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87293536290 IErMin=11 ErrMin= 4.85D-06 ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.332D-02 0.190D-02-0.568D-02-0.157D-01-0.317D-01 Coeff-Com: -0.989D-01-0.193D+00-0.135D-01 0.745D+00 0.608D+00 Coeff: -0.156D-03 0.332D-02 0.190D-02-0.568D-02-0.157D-01-0.317D-01 Coeff: -0.989D-01-0.193D+00-0.135D-01 0.745D+00 0.608D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=1.51D-04 DE=-1.26D-07 OVMax= 3.02D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.06D+00 4.26D-01 7.38D-01 6.10D-01 CP: 6.57D-01 8.76D-01 1.54D+00 2.03D+00 1.73D+00 CP: 6.78D-01 E= -5072.87293546125 Delta-E= -0.000000098353 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87293546125 IErMin=12 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.345D-02 0.168D-02 0.110D-02-0.457D-02-0.156D-01 Coeff-Com: -0.652D-01-0.165D+00-0.172D+00 0.295D+00 0.503D+00 0.618D+00 Coeff: -0.214D-03 0.345D-02 0.168D-02 0.110D-02-0.457D-02-0.156D-01 Coeff: -0.652D-01-0.165D+00-0.172D+00 0.295D+00 0.503D+00 0.618D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=9.96D-05 DE=-9.84D-08 OVMax= 1.87D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.23D-08 CP: 1.00D+00 1.06D+00 4.27D-01 7.39D-01 6.13D-01 CP: 6.68D-01 9.04D-01 1.67D+00 2.33D+00 1.99D+00 CP: 1.11D+00 8.08D-01 E= -5072.87293549026 Delta-E= -0.000000029013 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87293549026 IErMin=13 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 7.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-04 0.129D-02 0.531D-03 0.251D-02 0.178D-02-0.557D-03 Coeff-Com: -0.139D-01-0.539D-01-0.117D+00-0.244D-01 0.159D+00 0.431D+00 Coeff-Com: 0.614D+00 Coeff: -0.947D-04 0.129D-02 0.531D-03 0.251D-02 0.178D-02-0.557D-03 Coeff: -0.139D-01-0.539D-01-0.117D+00-0.244D-01 0.159D+00 0.431D+00 Coeff: 0.614D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=4.47D-05 DE=-2.90D-08 OVMax= 6.95D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.06D+00 4.26D-01 7.39D-01 6.15D-01 CP: 6.72D-01 9.16D-01 1.72D+00 2.44D+00 2.14D+00 CP: 1.16D+00 1.06D+00 8.39D-01 E= -5072.87293549590 Delta-E= -0.000000005643 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87293549590 IErMin=14 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.767D-04-0.230D-04 0.123D-02 0.187D-02 0.287D-02 Coeff-Com: 0.458D-02 0.952D-03-0.375D-01-0.763D-01-0.424D-02 0.139D+00 Coeff-Com: 0.393D+00 0.575D+00 Coeff: -0.153D-04 0.767D-04-0.230D-04 0.123D-02 0.187D-02 0.287D-02 Coeff: 0.458D-02 0.952D-03-0.375D-01-0.763D-01-0.424D-02 0.139D+00 Coeff: 0.393D+00 0.575D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=1.53D-05 DE=-5.64D-09 OVMax= 2.08D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.06D+00 4.26D-01 7.39D-01 6.15D-01 CP: 6.73D-01 9.19D-01 1.73D+00 2.47D+00 2.18D+00 CP: 1.21D+00 1.11D+00 9.82D-01 8.86D-01 E= -5072.87293549696 Delta-E= -0.000000001059 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87293549696 IErMin=15 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-05-0.166D-03-0.101D-03 0.330D-03 0.803D-03 0.174D-02 Coeff-Com: 0.478D-02 0.897D-02-0.334D-02-0.394D-01-0.269D-01 0.108D-01 Coeff-Com: 0.128D+00 0.325D+00 0.590D+00 Coeff: 0.625D-05-0.166D-03-0.101D-03 0.330D-03 0.803D-03 0.174D-02 Coeff: 0.478D-02 0.897D-02-0.334D-02-0.394D-01-0.269D-01 0.108D-01 Coeff: 0.128D+00 0.325D+00 0.590D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=6.43D-06 DE=-1.06D-09 OVMax= 8.18D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 9.55D-09 CP: 1.00D+00 1.06D+00 4.27D-01 7.39D-01 6.15D-01 CP: 6.73D-01 9.19D-01 1.73D+00 2.48D+00 2.19D+00 CP: 1.22D+00 1.14D+00 1.05D+00 1.03D+00 1.14D+00 E= -5072.87293549629 Delta-E= 0.000000000673 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87293549696 IErMin=16 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-05-0.104D-03-0.460D-04-0.140D-03-0.933D-04 0.148D-03 Coeff-Com: 0.124D-02 0.439D-02 0.837D-02 0.590D-03-0.134D-01-0.315D-01 Coeff-Com: -0.418D-01 0.113D-01 0.307D+00 0.754D+00 Coeff: 0.716D-05-0.104D-03-0.460D-04-0.140D-03-0.933D-04 0.148D-03 Coeff: 0.124D-02 0.439D-02 0.837D-02 0.590D-03-0.134D-01-0.315D-01 Coeff: -0.418D-01 0.113D-01 0.307D+00 0.754D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=5.63D-06 DE= 6.73D-10 OVMax= 6.85D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.59D-09 CP: 1.00D+00 1.06D+00 4.26D-01 7.39D-01 6.15D-01 CP: 6.73D-01 9.20D-01 1.73D+00 2.48D+00 2.19D+00 CP: 1.23D+00 1.16D+00 1.10D+00 1.19D+00 1.55D+00 CP: 1.27D+00 E= -5072.87293549618 Delta-E= 0.000000000109 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.87293549696 IErMin=17 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-05 0.264D-04 0.285D-04-0.303D-03-0.552D-03-0.925D-03 Coeff-Com: -0.198D-02-0.223D-02 0.793D-02 0.238D-01 0.662D-02-0.288D-01 Coeff-Com: -0.106D+00-0.184D+00-0.133D+00 0.536D+00 0.883D+00 Coeff: 0.142D-05 0.264D-04 0.285D-04-0.303D-03-0.552D-03-0.925D-03 Coeff: -0.198D-02-0.223D-02 0.793D-02 0.238D-01 0.662D-02-0.288D-01 Coeff: -0.106D+00-0.184D+00-0.133D+00 0.536D+00 0.883D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=6.33D-06 DE= 1.09D-10 OVMax= 7.54D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 3.60D-09 CP: 1.00D+00 1.06D+00 4.27D-01 7.39D-01 6.15D-01 CP: 6.73D-01 9.20D-01 1.73D+00 2.49D+00 2.20D+00 CP: 1.23D+00 1.17D+00 1.16D+00 1.36D+00 2.01D+00 CP: 1.96D+00 1.13D+00 E= -5072.87293549727 Delta-E= -0.000000001091 Rises=F Damp=F DIIS: error= 6.90D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.87293549727 IErMin=18 ErrMin= 6.90D-08 ErrMax= 6.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 9.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-05 0.642D-04 0.418D-04-0.178D-03-0.386D-03-0.771D-03 Coeff-Com: -0.208D-02-0.361D-02 0.255D-02 0.180D-01 0.109D-01-0.852D-02 Coeff-Com: -0.630D-01-0.147D+00-0.239D+00 0.839D-01 0.681D+00 0.668D+00 Coeff: -0.187D-05 0.642D-04 0.418D-04-0.178D-03-0.386D-03-0.771D-03 Coeff: -0.208D-02-0.361D-02 0.255D-02 0.180D-01 0.109D-01-0.852D-02 Coeff: -0.630D-01-0.147D+00-0.239D+00 0.839D-01 0.681D+00 0.668D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.76D-09 MaxDP=3.85D-06 DE=-1.09D-09 OVMax= 4.57D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.06D-09 CP: 1.00D+00 1.06D+00 4.27D-01 7.39D-01 6.15D-01 CP: 6.73D-01 9.20D-01 1.74D+00 2.49D+00 2.20D+00 CP: 1.24D+00 1.18D+00 1.19D+00 1.45D+00 2.32D+00 CP: 2.33D+00 1.57D+00 8.11D-01 E= -5072.87293549707 Delta-E= 0.000000000204 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -5072.87293549727 IErMin=19 ErrMin= 3.18D-08 ErrMax= 3.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 4.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-05 0.381D-04 0.224D-04-0.546D-04-0.136D-03-0.325D-03 Coeff-Com: -0.973D-03-0.199D-02-0.565D-04 0.686D-02 0.614D-02 0.885D-03 Coeff-Com: -0.190D-01-0.598D-01-0.137D+00-0.708D-01 0.269D+00 0.476D+00 Coeff-Com: 0.531D+00 Coeff: -0.161D-05 0.381D-04 0.224D-04-0.546D-04-0.136D-03-0.325D-03 Coeff: -0.973D-03-0.199D-02-0.565D-04 0.686D-02 0.614D-02 0.885D-03 Coeff: -0.190D-01-0.598D-01-0.137D+00-0.708D-01 0.269D+00 0.476D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=1.15D-06 DE= 2.04D-10 OVMax= 1.42D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 8.66D-10 CP: 1.00D+00 1.06D+00 4.27D-01 7.39D-01 6.15D-01 CP: 6.73D-01 9.20D-01 1.74D+00 2.49D+00 2.20D+00 CP: 1.24D+00 1.19D+00 1.20D+00 1.48D+00 2.40D+00 CP: 2.47D+00 1.68D+00 1.02D+00 6.60D-01 E= -5072.87293549821 Delta-E= -0.000000001139 Rises=F Damp=F DIIS: error= 9.07D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.87293549821 IErMin=20 ErrMin= 9.07D-09 ErrMax= 9.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-06 0.129D-04 0.690D-05-0.496D-05-0.197D-04-0.748D-04 Coeff-Com: -0.252D-03-0.617D-03-0.445D-03 0.115D-02 0.200D-02 0.190D-02 Coeff-Com: -0.898D-03-0.120D-01-0.437D-01-0.592D-01 0.499D-01 0.180D+00 Coeff-Com: 0.333D+00 0.549D+00 Coeff: -0.698D-06 0.129D-04 0.690D-05-0.496D-05-0.197D-04-0.748D-04 Coeff: -0.252D-03-0.617D-03-0.445D-03 0.115D-02 0.200D-02 0.190D-02 Coeff: -0.898D-03-0.120D-01-0.437D-01-0.592D-01 0.499D-01 0.180D+00 Coeff: 0.333D+00 0.549D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.77D-10 MaxDP=2.55D-07 DE=-1.14D-09 OVMax= 3.60D-07 SCF Done: E(RB3LYP) = -5072.87293550 A.U. after 20 cycles NFock= 20 Conv=0.78D-09 -V/T= 2.0158 KE= 4.994034310032D+03 PE=-4.955610518262D+04 EE= 2.070339139949D+04 Leave Link 502 at Tue Apr 1 13:06:31 2025, MaxMem= 4026531840 cpu: 8437.3 elap: 469.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 13:06:31 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75409 LenP2D= 219161. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 13:06:32 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 13:06:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 13:07:51 2025, MaxMem= 4026531840 cpu: 1421.5 elap: 79.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.08642546D+01 1.04074156D+00-1.32694392D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002581269 0.004025032 -0.004241758 2 1 0.000201383 -0.000117813 0.004217233 3 6 -0.001024684 -0.002268217 0.000135624 4 1 -0.000414286 -0.000136795 -0.000596374 5 6 0.001228141 -0.001859590 0.000428223 6 1 -0.000470797 0.000541684 -0.000628508 7 1 -0.000073851 -0.000406161 0.000119392 8 6 0.001280144 -0.000180721 -0.000019239 9 1 -0.000099678 -0.000234554 0.000368690 10 1 0.000298970 0.000483550 0.000030646 11 16 -0.000165414 0.000218223 -0.001105444 12 6 0.000537811 0.000839366 -0.000063162 13 1 -0.000052244 0.000194514 0.000561081 14 1 -0.000136964 -0.000225939 0.000056328 15 1 0.000116786 -0.000125369 -0.000037650 16 6 0.000138875 0.000088054 -0.000005650 17 8 -0.000494603 0.000395653 0.000298854 18 7 -0.000040857 -0.001237100 -0.001111185 19 1 -0.000419778 0.000167309 -0.000134613 20 6 -0.000068251 0.000615959 -0.000499573 21 1 -0.000081219 -0.000214478 0.000071926 22 6 0.001114915 0.000709169 -0.000648787 23 1 -0.000135131 -0.000490221 0.000478004 24 1 0.000210221 -0.000204955 0.000227621 25 16 -0.000562707 0.000701323 0.000031544 26 6 0.000474737 -0.000198671 0.001560970 27 8 -0.000741525 0.000014073 -0.000460482 28 7 -0.001563839 -0.000092922 0.000584014 29 1 0.000241697 -0.000037097 -0.000419505 30 6 -0.000491444 0.000200638 -0.000031306 31 1 0.000323762 0.000195191 -0.000286739 32 6 -0.000076279 0.000256537 0.000350162 33 1 0.000161644 -0.000154880 -0.000050580 34 1 0.000035085 -0.000005970 -0.000131129 35 16 -0.000105136 0.000080565 -0.000526786 36 6 0.000697723 -0.000153831 0.000105333 37 8 0.000119626 -0.000513765 -0.000503071 38 7 -0.000534888 0.000368892 -0.001160576 39 1 0.002089507 -0.000118391 0.000305533 40 6 -0.000702694 0.000074681 0.000456162 41 1 -0.000181148 0.000023434 0.000172359 42 6 0.000714411 0.000022468 -0.000653846 43 1 -0.000480483 -0.000666506 0.000931249 44 1 0.000240222 -0.000078833 -0.000297936 45 6 0.000338494 0.000271189 0.000247306 46 7 0.000044941 -0.000168490 0.000500383 47 1 -0.000052349 0.000130005 -0.000013879 48 6 -0.000161612 0.000490417 -0.000526327 49 1 0.000045031 -0.000093642 -0.000030271 50 7 -0.000298017 0.000229760 0.000213021 51 6 -0.000207759 -0.000096453 -0.000071109 52 1 0.000209498 0.000190202 -0.000097831 53 6 -0.001361416 -0.000071515 -0.001421213 54 8 0.002375535 -0.000417825 0.000946463 55 26 0.001664177 0.000209561 0.000738550 56 6 0.000625755 0.000234088 0.000831911 57 6 0.000029118 -0.000281200 0.000203638 58 6 -0.000247632 0.000280692 -0.000433002 59 6 -0.000086126 0.000310377 -0.000106718 60 7 -0.001239855 0.001132083 -0.001128565 61 6 0.001090476 -0.000404168 0.001232810 62 6 0.000419945 0.000257215 0.000122848 63 6 0.000315944 0.000487507 -0.000033215 64 6 -0.000935877 -0.000221829 -0.000565768 65 6 -0.000441092 -0.000272598 0.000436718 66 6 -0.000198520 0.000658500 0.000604476 67 6 0.000655953 0.004331887 0.000165596 68 6 -0.005453239 -0.020606871 0.003520697 69 8 0.005546203 0.007748334 -0.003961507 70 8 -0.003220963 0.008579468 0.000801639 71 7 -0.000713267 0.001036129 0.000381840 72 6 0.000007183 -0.001708403 -0.001231020 73 6 0.000189495 -0.000284614 0.000485907 74 6 -0.001217390 0.000540322 0.000467693 75 6 0.000602127 0.000545502 0.000587775 76 6 0.000147993 -0.000251385 0.000131009 77 6 -0.000165451 -0.000015168 0.000574566 78 6 0.000656174 -0.000399801 0.000134308 79 7 -0.000698758 -0.000168067 0.002099292 80 6 0.000780714 0.000697063 -0.001908516 81 6 -0.000627267 -0.000453970 0.000101742 82 6 0.000533985 -0.000137365 0.000493232 83 6 -0.000476597 -0.000771335 -0.000209529 84 6 0.000132877 0.000164832 -0.000337541 85 6 0.000442620 -0.000632720 0.000758457 86 6 0.000024443 -0.000166473 -0.000782265 87 7 0.000890387 -0.000355705 -0.000731033 88 6 -0.000209266 0.000770847 0.000840940 89 6 -0.000664018 -0.000248905 -0.001563587 90 6 0.001429193 -0.000787968 0.000305760 91 6 -0.002650503 -0.000046080 0.000282884 92 6 -0.000269922 -0.000150778 -0.000148661 93 6 0.001829876 -0.000228111 -0.001031274 94 6 -0.003054425 0.004287843 -0.001422208 95 6 0.011255735 0.000083351 0.008469690 96 8 -0.002983333 -0.002001685 -0.003377013 97 8 -0.003162542 -0.000397845 -0.002884855 98 1 0.000205560 0.000019435 -0.000044727 99 1 -0.000062034 -0.000036434 -0.000075339 100 1 0.000041038 0.000002282 0.000009843 101 1 -0.000032993 0.000076145 -0.000297070 102 1 -0.000050133 0.000065962 0.000024467 103 1 0.000134013 -0.000048924 0.000182958 104 1 0.000059261 0.000007729 -0.000059289 105 1 -0.000121481 0.000024787 0.000006014 106 1 -0.000002236 0.000158042 0.000096205 107 1 -0.000184648 0.000169101 -0.000144341 108 1 -0.000077841 -0.000243532 -0.000163689 109 1 0.000342352 -0.000177599 -0.000024585 110 1 0.000802848 -0.000791931 -0.000119257 111 1 -0.001045071 -0.000342328 0.000734206 112 1 -0.000015165 0.000132054 0.000128995 113 1 -0.000039886 -0.000005431 0.000174091 114 1 0.000092150 0.000021234 0.000104541 115 1 0.000029816 0.000067896 -0.000155310 116 1 -0.000013958 0.000095510 0.000043551 117 1 0.000016466 0.000093229 -0.000046790 118 1 -0.001047053 0.000420724 -0.001116122 119 1 0.000118677 0.000124966 -0.000429698 120 1 0.000040301 -0.000803765 0.000672227 121 1 -0.000897532 0.000162738 0.000141111 122 1 -0.000315281 -0.000064318 -0.000126597 123 1 0.000509663 0.000251205 -0.000167139 124 1 0.000094550 0.000141286 0.000041638 125 1 0.000220625 0.000254892 -0.000419846 126 1 0.000033022 -0.000322683 -0.000038682 127 1 -0.000731516 0.000176156 0.000219470 128 1 -0.000428714 -0.000119280 -0.000151671 129 1 -0.000260214 -0.000041795 -0.000257865 130 6 0.002275950 -0.004715879 -0.000100137 131 8 -0.001521758 0.001151023 -0.000293057 132 6 -0.002724476 0.001550881 -0.001875683 133 1 0.000101683 0.000146012 0.001541192 134 1 -0.000317482 0.000268302 -0.000692815 135 1 -0.000033415 -0.001391501 0.000888269 136 7 0.001188187 0.000761792 -0.000647335 137 1 -0.000260979 -0.000446490 0.000827932 138 1 -0.000060271 -0.000255372 -0.000118103 139 6 -0.000310009 0.000805523 0.001071071 140 8 0.000097491 0.000058370 -0.000025110 141 6 0.000278329 -0.000198609 0.000113975 142 1 -0.000053440 0.000092413 0.000006353 143 1 0.000083641 -0.000049968 0.000020099 144 1 -0.000032828 -0.000018201 0.000023814 145 7 0.000279557 -0.001097694 -0.001329778 146 1 -0.001339219 0.000636747 0.002504536 147 1 -0.000557318 0.000202162 -0.000135369 148 6 0.000879072 0.000168356 -0.000839525 149 8 -0.000099195 0.000121208 -0.000204701 150 6 -0.000205206 0.000434640 0.000615233 151 1 0.000384185 -0.000466809 -0.000496830 152 1 -0.000169364 -0.000077347 -0.000178582 153 1 -0.000046166 0.000035165 0.000036375 154 7 -0.001031962 0.000772816 0.000030123 155 1 0.000266794 -0.000173838 -0.000282498 156 1 0.000337910 -0.000100800 0.000257958 ------------------------------------------------------------------- Cartesian Forces: Max 0.020606871 RMS 0.001604832 Leave Link 716 at Tue Apr 1 13:07:51 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023291129 RMS 0.001804811 Search for a local minimum. Step number 11 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18048D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 1.94D-03 DEPred=-2.50D-03 R=-7.75D-01 Trust test=-7.75D-01 RLast= 4.02D-01 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00226 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00234 0.00237 0.00246 0.00254 Eigenvalues --- 0.00259 0.00265 0.00268 0.00284 0.00298 Eigenvalues --- 0.00322 0.00338 0.00364 0.00410 0.00447 Eigenvalues --- 0.00486 0.00534 0.00539 0.00613 0.00756 Eigenvalues --- 0.00770 0.00775 0.00783 0.00793 0.00799 Eigenvalues --- 0.00917 0.00936 0.00949 0.00958 0.01040 Eigenvalues --- 0.01063 0.01079 0.01111 0.01117 0.01124 Eigenvalues --- 0.01173 0.01181 0.01235 0.01255 0.01282 Eigenvalues --- 0.01338 0.01365 0.01369 0.01410 0.01420 Eigenvalues --- 0.01455 0.01483 0.01502 0.01526 0.01572 Eigenvalues --- 0.01582 0.01600 0.01617 0.01652 0.01670 Eigenvalues --- 0.01679 0.01761 0.01829 0.01867 0.01907 Eigenvalues --- 0.01938 0.01942 0.01956 0.01967 0.01977 Eigenvalues --- 0.01999 0.02006 0.02025 0.02037 0.02054 Eigenvalues --- 0.02064 0.02080 0.02094 0.02122 0.02151 Eigenvalues --- 0.02166 0.02186 0.02217 0.02222 0.02260 Eigenvalues --- 0.02289 0.02304 0.02366 0.02401 0.02445 Eigenvalues --- 0.02494 0.02711 0.02848 0.03029 0.03264 Eigenvalues --- 0.03392 0.03551 0.03694 0.03704 0.03793 Eigenvalues --- 0.03953 0.04102 0.04121 0.04164 0.04271 Eigenvalues --- 0.04327 0.04337 0.04405 0.04594 0.04688 Eigenvalues --- 0.04747 0.04771 0.04909 0.04984 0.05060 Eigenvalues --- 0.05104 0.05157 0.05230 0.05305 0.05337 Eigenvalues --- 0.05347 0.05369 0.05377 0.05441 0.05494 Eigenvalues --- 0.05566 0.05678 0.05683 0.05692 0.05760 Eigenvalues --- 0.05985 0.06204 0.06237 0.06255 0.06381 Eigenvalues --- 0.06536 0.06670 0.06856 0.06964 0.07015 Eigenvalues --- 0.07033 0.07046 0.07054 0.07065 0.07092 Eigenvalues --- 0.07138 0.07194 0.07196 0.07216 0.07329 Eigenvalues --- 0.07382 0.07436 0.07500 0.07540 0.07800 Eigenvalues --- 0.08003 0.08561 0.08662 0.08864 0.08966 Eigenvalues --- 0.09331 0.09586 0.09615 0.09761 0.09842 Eigenvalues --- 0.10106 0.10568 0.11098 0.11176 0.11342 Eigenvalues --- 0.11687 0.11998 0.12230 0.12379 0.12557 Eigenvalues --- 0.12719 0.12943 0.13036 0.13058 0.13252 Eigenvalues --- 0.13502 0.13836 0.14280 0.14570 0.14796 Eigenvalues --- 0.14959 0.15360 0.15565 0.15592 0.15898 Eigenvalues --- 0.15954 0.15979 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16039 Eigenvalues --- 0.16047 0.16102 0.16493 0.16731 0.16963 Eigenvalues --- 0.17108 0.17353 0.17534 0.18041 0.18064 Eigenvalues --- 0.18646 0.18928 0.18967 0.19177 0.19334 Eigenvalues --- 0.19508 0.19803 0.20215 0.20240 0.20779 Eigenvalues --- 0.20952 0.21223 0.21575 0.21993 0.22091 Eigenvalues --- 0.22277 0.22413 0.22441 0.22719 0.22766 Eigenvalues --- 0.22820 0.22930 0.23288 0.23352 0.23565 Eigenvalues --- 0.23667 0.23734 0.23747 0.23759 0.23929 Eigenvalues --- 0.24068 0.24221 0.24321 0.24449 0.24611 Eigenvalues --- 0.24708 0.24747 0.24796 0.24839 0.24903 Eigenvalues --- 0.24922 0.24930 0.24942 0.24947 0.24955 Eigenvalues --- 0.24962 0.24974 0.24977 0.24979 0.24987 Eigenvalues --- 0.24990 0.24993 0.24994 0.24995 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25559 0.26658 0.27128 0.27716 Eigenvalues --- 0.27939 0.28050 0.28199 0.28244 0.28317 Eigenvalues --- 0.28377 0.28414 0.28640 0.28671 0.28723 Eigenvalues --- 0.29133 0.29519 0.29978 0.30561 0.30648 Eigenvalues --- 0.30792 0.31432 0.31568 0.31923 0.32223 Eigenvalues --- 0.32358 0.32434 0.32503 0.32611 0.32730 Eigenvalues --- 0.32861 0.33397 0.33515 0.33769 0.33853 Eigenvalues --- 0.33874 0.33893 0.33902 0.33925 0.33930 Eigenvalues --- 0.33936 0.33957 0.33966 0.33968 0.33986 Eigenvalues --- 0.34018 0.34060 0.34117 0.34143 0.34156 Eigenvalues --- 0.34172 0.34183 0.34208 0.34220 0.34228 Eigenvalues --- 0.34237 0.34242 0.34266 0.34278 0.34302 Eigenvalues --- 0.34326 0.34331 0.34336 0.34346 0.34364 Eigenvalues --- 0.34367 0.34373 0.34379 0.34403 0.34413 Eigenvalues --- 0.34420 0.34425 0.34428 0.34438 0.34454 Eigenvalues --- 0.34461 0.34495 0.34516 0.34525 0.34564 Eigenvalues --- 0.34585 0.34618 0.34625 0.34653 0.34660 Eigenvalues --- 0.34670 0.34683 0.34734 0.34758 0.34902 Eigenvalues --- 0.34942 0.35470 0.35580 0.35603 0.35711 Eigenvalues --- 0.36037 0.36147 0.36322 0.36702 0.36819 Eigenvalues --- 0.37136 0.37430 0.37523 0.37542 0.38420 Eigenvalues --- 0.38608 0.39440 0.39586 0.41664 0.41998 Eigenvalues --- 0.42206 0.42391 0.43097 0.43729 0.44014 Eigenvalues --- 0.44648 0.44805 0.45254 0.45369 0.45470 Eigenvalues --- 0.45553 0.45938 0.45993 0.46018 0.46066 Eigenvalues --- 0.46122 0.47446 0.47632 0.48456 0.48632 Eigenvalues --- 0.48757 0.49013 0.49074 0.49114 0.49342 Eigenvalues --- 0.50069 0.51302 0.51337 0.52042 0.52160 Eigenvalues --- 0.52302 0.53170 0.54020 0.54322 0.56388 Eigenvalues --- 0.58479 0.63510 0.76514 0.81978 0.82770 Eigenvalues --- 0.84428 0.88108 0.89518 0.90638 0.91286 Eigenvalues --- 0.91556 0.92231 0.92939 1.18910 1.37382 Eigenvalues --- 4.41357 33.02797 RFO step: Lambda=-4.69965378D-03 EMin= 2.15233864D-03 Quartic linear search produced a step of -0.67353. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.06329199 RMS(Int)= 0.00068057 Iteration 2 RMS(Cart)= 0.00160560 RMS(Int)= 0.00006257 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00006257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006257 ITry= 1 IFail=0 DXMaxC= 4.15D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98435 -0.00286 0.00320 -0.00592 -0.00272 1.98163 R2 2.75812 -0.00067 -0.00111 -0.00106 -0.00217 2.75595 R3 2.59894 0.00061 0.00091 -0.00001 0.00091 2.59985 R4 2.07455 -0.00063 0.00061 -0.00097 -0.00036 2.07420 R5 2.91425 0.00014 -0.00011 0.00007 -0.00004 2.91421 R6 2.91504 -0.00056 -0.00076 -0.00010 -0.00086 2.91418 R7 2.07566 0.00007 0.00008 -0.00040 -0.00033 2.07533 R8 2.06744 -0.00029 0.00092 -0.00100 -0.00009 2.06735 R9 2.88840 0.00085 0.00121 -0.00157 -0.00036 2.88804 R10 2.06209 0.00022 -0.00023 0.00000 -0.00022 2.06187 R11 2.06725 0.00030 -0.00030 0.00033 0.00002 2.06727 R12 3.48501 0.00196 -0.00167 0.00150 -0.00017 3.48483 R13 3.45003 -0.00001 -0.00077 0.00057 -0.00021 3.44982 R14 4.69642 -0.00124 -0.00330 -0.00865 -0.01195 4.68447 R15 2.06624 -0.00004 0.00046 -0.00038 0.00009 2.06632 R16 2.06391 -0.00015 0.00001 -0.00013 -0.00011 2.06380 R17 2.06772 0.00003 0.00017 -0.00013 0.00004 2.06776 R18 2.32541 0.00059 0.00077 -0.00035 0.00042 2.32583 R19 2.56694 -0.00042 0.00095 -0.00136 -0.00041 2.56653 R20 1.91826 0.00020 -0.00013 0.00014 0.00001 1.91827 R21 2.76350 -0.00035 0.00023 -0.00072 -0.00049 2.76301 R22 2.59498 0.00112 -0.00102 0.00176 0.00074 2.59572 R23 2.06788 0.00011 -0.00034 0.00013 -0.00020 2.06767 R24 2.91920 0.00092 -0.00071 -0.00064 -0.00135 2.91785 R25 2.90648 0.00031 0.00018 0.00014 0.00032 2.90680 R26 2.07080 -0.00031 0.00048 -0.00054 -0.00006 2.07074 R27 2.06634 0.00026 0.00037 -0.00013 0.00024 2.06657 R28 3.45983 0.00053 -0.00230 0.00159 -0.00070 3.45912 R29 3.58850 -0.00191 -0.00581 0.00203 -0.00378 3.58472 R30 2.33131 -0.00020 -0.00193 0.00133 -0.00060 2.33071 R31 2.55098 -0.00179 0.00104 -0.00159 -0.00054 2.55043 R32 1.91474 -0.00012 0.00066 -0.00054 0.00011 1.91485 R33 2.74955 0.00077 0.00038 -0.00016 0.00022 2.74977 R34 2.58325 0.00072 -0.00086 0.00160 0.00075 2.58400 R35 2.07090 -0.00013 0.00029 -0.00023 0.00006 2.07095 R36 2.90582 0.00134 0.00129 -0.00092 0.00037 2.90619 R37 2.91041 0.00166 0.00029 0.00091 0.00121 2.91161 R38 2.06694 0.00008 0.00002 0.00001 0.00003 2.06698 R39 2.06675 -0.00007 -0.00009 0.00002 -0.00007 2.06668 R40 3.48023 0.00126 -0.00016 0.00029 0.00012 3.48036 R41 3.57527 0.00078 -0.00042 -0.00232 -0.00274 3.57253 R42 2.33444 -0.00010 0.00045 -0.00061 -0.00017 2.33428 R43 2.56375 -0.00038 0.00043 0.00007 0.00050 2.56424 R44 1.93311 -0.00161 -0.00036 -0.00007 -0.00043 1.93268 R45 2.75960 -0.00101 0.00016 -0.00097 -0.00081 2.75878 R46 2.06775 0.00003 -0.00050 0.00037 -0.00013 2.06762 R47 2.91255 -0.00108 0.00090 -0.00056 0.00034 2.91289 R48 2.92040 0.00042 0.00054 -0.00022 0.00032 2.92072 R49 2.06400 -0.00093 0.00006 -0.00051 -0.00045 2.06355 R50 2.07580 0.00034 0.00037 -0.00015 0.00022 2.07602 R51 2.82757 -0.00044 0.00094 -0.00061 0.00034 2.82790 R52 2.62484 -0.00054 0.00067 -0.00088 -0.00020 2.62464 R53 2.59390 0.00095 0.00121 -0.00044 0.00077 2.59467 R54 1.90684 -0.00010 -0.00040 0.00030 -0.00010 1.90674 R55 2.57243 -0.00053 0.00083 -0.00099 -0.00016 2.57227 R56 2.03974 0.00008 0.00030 -0.00019 0.00011 2.03985 R57 2.49351 -0.00014 -0.00108 0.00097 -0.00011 2.49340 R58 2.60563 0.00039 -0.00066 0.00069 0.00003 2.60566 R59 3.85245 0.00028 -0.00056 0.00087 0.00030 3.85276 R60 2.03869 0.00004 0.00005 -0.00013 -0.00008 2.03861 R61 2.33117 -0.00082 -0.00017 0.00019 0.00002 2.33119 R62 2.57229 -0.00010 0.00024 -0.00088 -0.00064 2.57166 R63 3.81672 -0.00217 0.00047 -0.00257 -0.00208 3.81464 R64 3.85607 -0.00001 0.00193 0.00016 0.00210 3.85817 R65 3.84968 0.00050 0.00141 -0.00179 -0.00037 3.84931 R66 3.80789 0.00022 0.00019 -0.00188 -0.00170 3.80620 R67 2.63745 0.00128 0.00194 -0.00367 -0.00173 2.63572 R68 2.63798 -0.00030 -0.00397 0.00471 0.00074 2.63872 R69 2.06418 -0.00028 0.00068 -0.00095 -0.00027 2.06391 R70 2.62183 -0.00008 -0.00299 0.00390 0.00090 2.62273 R71 2.64615 -0.00011 0.00398 -0.00507 -0.00110 2.64506 R72 2.05034 0.00010 -0.00005 0.00013 0.00008 2.05043 R73 2.64125 -0.00272 -0.00456 0.00452 -0.00004 2.64121 R74 2.63661 -0.00226 0.00399 -0.00417 -0.00018 2.63643 R75 2.05078 0.00026 0.00041 -0.00029 0.00012 2.05090 R76 2.64566 -0.00054 -0.00152 0.00196 0.00044 2.64610 R77 2.62308 0.00020 0.00194 -0.00277 -0.00084 2.62224 R78 2.05038 0.00005 0.00055 -0.00038 0.00016 2.05054 R79 2.58666 0.00060 -0.00082 0.00523 0.00443 2.59109 R80 2.59633 0.00052 0.00112 -0.00390 -0.00278 2.59356 R81 2.77074 -0.00030 -0.00226 0.00226 0.00001 2.77074 R82 2.58348 -0.00061 0.00094 -0.00063 0.00031 2.58379 R83 2.83740 -0.00173 0.00057 0.00108 0.00165 2.83905 R84 2.75996 -0.00142 0.00045 -0.00036 0.00009 2.76005 R85 2.83373 -0.00002 -0.00023 -0.00021 -0.00044 2.83329 R86 2.07072 0.00022 -0.00015 0.00001 -0.00014 2.07057 R87 2.07883 -0.00013 0.00074 -0.00056 0.00018 2.07901 R88 2.06167 0.00030 -0.00003 0.00015 0.00011 2.06178 R89 2.91951 0.00281 -0.00008 0.00419 0.00411 2.92362 R90 2.06883 -0.00003 0.00008 -0.00026 -0.00018 2.06865 R91 2.07191 0.00004 0.00075 -0.00062 0.00013 2.07204 R92 2.93814 0.00095 0.00361 -0.00504 -0.00143 2.93672 R93 2.07757 -0.00073 -0.00002 -0.00014 -0.00016 2.07741 R94 2.06800 -0.00035 -0.00023 -0.00009 -0.00032 2.06768 R95 2.35694 0.00506 0.00078 0.00185 0.00263 2.35958 R96 2.41435 0.00389 0.00178 -0.00085 0.00093 2.41527 R97 2.58536 0.00037 -0.00088 0.00308 0.00221 2.58756 R98 2.59153 -0.00042 0.00234 -0.00372 -0.00137 2.59016 R99 2.73291 0.00104 -0.00172 0.00215 0.00043 2.73334 R100 2.60784 0.00142 0.00180 -0.00172 0.00007 2.60791 R101 2.83926 -0.00015 0.00123 -0.00129 -0.00006 2.83920 R102 2.75855 -0.00341 -0.00244 0.00272 0.00028 2.75883 R103 2.82836 -0.00020 -0.00013 0.00134 0.00120 2.82957 R104 2.07171 0.00005 0.00014 -0.00010 0.00005 2.07176 R105 2.07776 0.00007 0.00035 -0.00029 0.00006 2.07782 R106 2.06592 0.00010 0.00045 -0.00024 0.00021 2.06613 R107 2.90264 -0.00047 0.00090 -0.00090 0.00000 2.90265 R108 2.06460 -0.00013 0.00011 -0.00023 -0.00012 2.06448 R109 2.06655 0.00010 0.00003 0.00004 0.00007 2.06662 R110 2.06985 -0.00002 -0.00031 0.00014 -0.00017 2.06968 R111 2.07245 0.00010 0.00096 -0.00069 0.00027 2.07273 R112 2.59445 0.00054 -0.00056 0.00242 0.00186 2.59631 R113 2.58307 -0.00066 0.00151 -0.00341 -0.00189 2.58118 R114 2.73538 -0.00154 -0.00399 0.00489 0.00091 2.73630 R115 2.60484 -0.00045 0.00259 -0.00209 0.00050 2.60533 R116 2.83841 0.00026 0.00148 -0.00108 0.00040 2.83882 R117 2.75851 0.00008 -0.00316 0.00256 -0.00060 2.75791 R118 2.83269 -0.00154 -0.00029 0.00083 0.00054 2.83323 R119 2.07667 0.00016 0.00014 -0.00017 -0.00003 2.07664 R120 2.07747 0.00004 0.00033 -0.00027 0.00006 2.07753 R121 2.06441 0.00012 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0.00009 0.00305 -0.01005 D372 0.00724 0.00030 0.00515 -0.00330 0.00184 0.00908 D373 -3.13279 0.00157 0.00453 -0.00099 0.00353 -3.12927 D374 -1.13646 0.00042 0.00578 -0.00227 0.00350 -1.13296 D375 1.02527 0.00029 0.00541 -0.00291 0.00249 1.02776 D376 3.12898 0.00034 0.00599 -0.00497 0.00101 3.12999 D377 1.97782 -0.00022 0.00387 -0.00097 0.00290 1.98071 D378 -2.14363 -0.00035 0.00350 -0.00161 0.00188 -2.14175 D379 -0.03993 -0.00030 0.00408 -0.00367 0.00040 -0.03953 D380 1.16474 -0.00091 -0.00105 -0.00192 -0.00296 1.16177 D381 -3.03879 -0.00072 -0.00168 0.00028 -0.00139 -3.04018 D382 -0.95561 -0.00080 -0.00132 -0.00047 -0.00178 -0.95739 D383 -1.06557 0.00060 -0.00019 -0.00082 -0.00102 -1.06658 D384 1.01410 0.00079 -0.00082 0.00138 0.00055 1.01465 D385 3.09727 0.00071 -0.00046 0.00064 0.00017 3.09744 D386 3.09882 0.00003 -0.00021 0.00046 0.00025 3.09908 D387 -1.10470 0.00022 -0.00084 0.00266 0.00183 -1.10287 D388 0.97848 0.00014 -0.00048 0.00192 0.00144 0.97992 D389 0.01550 0.00027 -0.00138 0.00247 0.00110 0.01660 D390 -3.14150 0.00140 0.00252 0.00308 0.00561 -3.13589 D391 -3.11743 0.00009 0.00057 0.00141 0.00198 -3.11545 D392 0.00876 0.00122 0.00447 0.00201 0.00649 0.01525 D393 -0.00506 -0.00215 -0.00562 -0.00204 -0.00765 -0.01271 D394 -3.12745 -0.00265 -0.00638 -0.00940 -0.01579 3.13995 D395 3.12779 -0.00197 -0.00757 -0.00099 -0.00855 3.11924 D396 0.00541 -0.00247 -0.00833 -0.00836 -0.01669 -0.01128 D397 3.10605 0.00165 0.00505 0.00596 0.01102 3.11707 D398 -0.00276 0.00058 -0.00088 0.00042 -0.00046 -0.00321 D399 -0.02032 0.00053 0.00120 0.00537 0.00659 -0.01373 D400 -3.12912 -0.00054 -0.00473 -0.00017 -0.00488 -3.13401 D401 0.02207 -0.00194 -0.00600 -0.00989 -0.01587 0.00619 D402 -3.09739 -0.00291 -0.01105 -0.01036 -0.02139 -3.11878 D403 3.12932 -0.00081 0.00020 -0.00407 -0.00385 3.12546 D404 0.00986 -0.00178 -0.00484 -0.00454 -0.00937 0.00049 D405 -0.98860 0.00061 0.00472 0.00232 0.00704 -0.98156 D406 1.10754 0.00067 0.00472 0.00273 0.00744 1.11498 D407 -3.08860 0.00070 0.00437 0.00311 0.00747 -3.08113 D408 2.19319 -0.00075 -0.00257 -0.00450 -0.00707 2.18611 D409 -1.99386 -0.00069 -0.00258 -0.00410 -0.00668 -2.00054 D410 0.09319 -0.00066 -0.00293 -0.00372 -0.00664 0.08654 D411 -3.14083 0.00240 0.00844 0.00463 0.01307 -3.12775 D412 -0.01812 0.00286 0.00923 0.01185 0.02109 0.00297 D413 -0.01945 0.00318 0.01307 0.00500 0.01809 -0.00136 D414 3.10326 0.00365 0.01386 0.01222 0.02610 3.12936 D415 1.88547 0.00157 0.00481 -0.00117 0.00363 1.88911 D416 -2.34894 0.00174 0.00170 0.00576 0.00746 -2.34147 D417 -0.30080 0.00075 0.00067 0.00862 0.00929 -0.29151 D418 -1.23060 0.00054 -0.00100 -0.00167 -0.00268 -1.23328 D419 0.81817 0.00071 -0.00411 0.00526 0.00115 0.81933 D420 2.86631 -0.00028 -0.00514 0.00812 0.00298 2.86929 D421 2.17789 0.00098 0.01072 -0.00107 0.00964 2.18753 D422 -1.92727 -0.00079 0.00801 -0.00494 0.00308 -1.92419 D423 0.10084 0.00030 0.01369 -0.00237 0.01135 0.11219 D424 0.09013 0.00004 0.01362 -0.00897 0.00463 0.09476 D425 2.26815 -0.00174 0.01092 -0.01284 -0.00192 2.26623 D426 -1.98692 -0.00065 0.01660 -0.01027 0.00634 -1.98058 D427 -1.92850 0.00141 0.01437 -0.00957 0.00478 -1.92372 D428 0.24953 -0.00036 0.01166 -0.01344 -0.00178 0.24775 D429 2.27764 0.00073 0.01734 -0.01087 0.00649 2.28413 D430 2.72199 0.00190 0.01004 0.01986 0.02989 2.75187 D431 -0.38794 -0.00353 -0.05708 -0.00508 -0.06216 -0.45009 D432 0.52539 0.00332 0.01083 0.02409 0.03491 0.56030 D433 -2.58454 -0.00211 -0.05628 -0.00085 -0.05713 -2.64167 D434 -1.45655 0.00278 0.00402 0.02879 0.03281 -1.42373 D435 1.71672 -0.00264 -0.06309 0.00384 -0.05923 1.65749 D436 -1.87854 0.00019 0.03716 -0.02203 0.01513 -1.86340 D437 0.20309 0.00030 0.03586 -0.01929 0.01658 0.21967 D438 2.34053 0.00125 0.03804 -0.01920 0.01885 2.35938 D439 1.21040 -0.00153 0.02777 -0.02269 0.00508 1.21548 D440 -2.99115 -0.00142 0.02646 -0.01994 0.00652 -2.98463 D441 -0.85371 -0.00047 0.02865 -0.01986 0.00879 -0.84492 D442 -2.16632 -0.00000 0.00292 -0.00249 0.00043 -2.16589 D443 -0.04106 0.00002 0.00262 -0.00243 0.00018 -0.04088 D444 2.08078 0.00001 0.00285 -0.00236 0.00049 2.08127 D445 0.95392 -0.00012 0.00076 -0.00075 0.00001 0.95393 D446 3.07917 -0.00010 0.00046 -0.00069 -0.00024 3.07894 D447 -1.08217 -0.00011 0.00069 -0.00061 0.00008 -1.08210 D448 -0.82452 -0.00036 0.00719 -0.00572 0.00147 -0.82305 D449 1.28098 -0.00028 0.00612 -0.00603 0.00009 1.28107 D450 -2.93136 0.00000 0.00531 -0.00563 -0.00032 -2.93168 D451 2.31526 -0.00044 0.01041 -0.00606 0.00435 2.31961 D452 -1.86242 -0.00036 0.00934 -0.00637 0.00298 -1.85945 D453 0.20843 -0.00008 0.00853 -0.00597 0.00256 0.21099 Item Value Threshold Converged? Maximum Force 0.023291 0.002500 NO RMS Force 0.001805 0.001667 NO Maximum Displacement 0.415178 0.010000 NO RMS Displacement 0.063630 0.006667 NO Predicted change in Energy=-1.931592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 13:07:52 2025, MaxMem= 4026531840 cpu: 6.9 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.628853 -1.651636 2.269781 2 1 0 16.323627 -1.979055 1.555834 3 6 0 15.064616 -0.318723 2.091278 4 1 0 15.147207 0.223356 3.042116 5 6 0 15.795271 0.443139 0.967053 6 1 0 15.978613 -0.259733 0.143379 7 1 0 15.139522 1.236374 0.596112 8 6 0 17.167119 1.003098 1.341392 9 1 0 17.821178 0.197650 1.678949 10 1 0 17.636255 1.454789 0.462405 11 16 0 17.198799 2.255887 2.694241 12 6 0 16.067961 3.502120 1.986567 13 1 0 15.052584 3.098973 1.940550 14 1 0 16.093679 4.367443 2.652350 15 1 0 16.403585 3.810518 0.991807 16 6 0 13.554690 -0.320747 1.777833 17 8 0 12.909016 0.723682 1.693697 18 7 0 21.188027 10.686213 0.067523 19 1 0 21.020809 10.643313 -0.932794 20 6 0 21.047563 9.402458 0.753118 21 1 0 20.068680 9.331447 1.236795 22 6 0 21.225847 8.254383 -0.263868 23 1 0 22.230231 8.305965 -0.698966 24 1 0 21.128965 7.292119 0.246607 25 16 0 20.050467 8.267865 -1.667075 26 6 0 22.078982 9.202332 1.876603 27 8 0 21.768514 8.537462 2.867931 28 7 0 21.455703 9.446724 6.144427 29 1 0 20.481194 9.481970 5.869001 30 6 0 21.856415 8.355195 7.019274 31 1 0 22.085296 8.734192 8.021758 32 6 0 20.754007 7.285467 7.093278 33 1 0 20.591330 6.838759 6.108199 34 1 0 21.078870 6.498981 7.780266 35 16 0 19.149282 7.996131 7.651643 36 6 0 23.163260 7.698933 6.534078 37 8 0 24.032402 7.343567 7.336663 38 7 0 23.251107 7.492566 5.195802 39 1 0 22.591783 7.950645 4.562215 40 6 0 24.480405 6.973919 4.603272 41 1 0 24.904098 6.272802 5.328567 42 6 0 24.230801 6.267792 3.256012 43 1 0 23.906330 7.012652 2.526406 44 1 0 25.201852 5.899816 2.897500 45 6 0 23.232974 5.153119 3.291242 46 7 0 23.547642 3.846632 3.642126 47 1 0 24.457897 3.498414 3.903416 48 6 0 22.415194 3.096223 3.556847 49 1 0 22.369441 2.037928 3.764487 50 7 0 21.397514 3.843795 3.174206 51 6 0 21.889727 5.121108 3.008571 52 1 0 21.247635 5.935779 2.712243 53 6 0 25.443893 8.172469 4.448432 54 8 0 25.562556 8.809910 3.398960 55 26 0 19.494937 3.170274 2.885699 56 6 0 20.338941 -0.056561 3.688831 57 6 0 20.298948 2.561401 -0.369727 58 6 0 18.488157 6.348902 2.050379 59 6 0 18.907874 3.838784 6.173327 60 7 0 20.203482 1.577469 1.867977 61 6 0 20.412696 0.309066 2.344864 62 6 0 20.761852 -0.611484 1.258374 63 6 0 20.830540 0.152998 0.126868 64 6 0 20.458673 1.509260 0.521185 65 6 0 21.128913 -0.274532 -1.278882 66 6 0 20.832598 -2.105741 1.397240 67 6 0 19.419480 -2.734332 1.436353 68 6 0 18.596513 -2.568128 0.128626 69 8 0 19.212936 -2.648046 -0.954297 70 8 0 17.336703 -2.403281 0.267420 71 7 0 19.378711 4.251815 1.157949 72 6 0 19.782468 3.829775 -0.080514 73 6 0 19.580588 4.865371 -1.069920 74 6 0 19.037977 5.941309 -0.397268 75 6 0 18.933261 5.538663 1.002106 76 6 0 19.906234 4.723586 -2.529774 77 6 0 18.611171 7.271467 -0.936295 78 6 0 17.531420 7.207077 -2.026863 79 7 0 18.785634 4.777443 3.916782 80 6 0 18.445059 6.004779 3.401726 81 6 0 18.075161 6.921250 4.459987 82 6 0 18.191526 6.215256 5.638458 83 6 0 18.645757 4.877664 5.271802 84 6 0 17.709544 8.361501 4.239259 85 6 0 17.953398 6.661300 7.049906 86 6 0 16.535546 7.177715 7.337549 87 7 0 19.626137 2.111768 4.594255 88 6 0 19.349542 2.561042 5.860562 89 6 0 19.568667 1.505091 6.843170 90 6 0 19.967132 0.399194 6.146300 91 6 0 19.994288 0.801633 4.735019 92 6 0 19.353526 1.649245 8.320345 93 6 0 20.304905 -0.979593 6.623307 94 6 0 19.250610 -2.061152 6.259454 95 6 0 19.848031 -3.289769 5.483414 96 8 0 19.173500 -4.340786 5.554656 97 8 0 20.903360 -3.062435 4.820007 98 1 0 19.936357 2.478941 8.745905 99 1 0 18.298873 1.841899 8.563371 100 1 0 19.645835 0.734980 8.845956 101 1 0 18.494484 8.883036 3.674041 102 1 0 16.778927 8.466838 3.663505 103 1 0 17.580597 8.897148 5.182653 104 1 0 20.851310 4.187068 -2.674378 105 1 0 19.134846 4.152624 -3.066375 106 1 0 20.005813 5.697213 -3.017161 107 1 0 20.215088 -0.321865 -1.881576 108 1 0 21.837690 0.411348 -1.766292 109 1 0 21.540083 -1.284988 -1.296282 110 1 0 18.713707 -2.415658 7.146193 111 1 0 18.484490 -1.624150 5.604650 112 1 0 16.287293 8.053534 6.731742 113 1 0 15.815595 6.387618 7.098043 114 1 0 16.419172 7.443853 8.395010 115 1 0 17.872508 6.644966 -2.900746 116 1 0 16.651083 6.695508 -1.623350 117 1 0 17.232694 8.210975 -2.352452 118 1 0 19.537827 -3.810196 1.628730 119 1 0 18.866185 -2.337509 2.292857 120 1 0 21.234501 -1.311188 6.143228 121 1 0 20.483113 -0.962573 7.706823 122 1 0 21.374042 -2.530738 0.546036 123 1 0 21.350571 -2.392581 2.320110 124 1 0 18.733199 4.032375 7.226633 125 1 0 18.162149 7.354947 1.806574 126 1 0 20.547523 2.358225 -1.406181 127 1 0 20.569752 -1.091038 3.952316 128 1 0 18.135285 5.820556 7.722006 129 1 0 18.226120 7.890524 -0.122656 130 6 0 15.661500 -2.223263 3.520762 131 8 0 15.096271 -1.727754 4.495732 132 6 0 16.382387 -3.563318 3.578512 133 1 0 15.629972 -4.355831 3.693976 134 1 0 16.951518 -3.761124 2.667084 135 1 0 17.054247 -3.618635 4.441330 136 7 0 13.009782 -1.548681 1.578273 137 1 0 13.596417 -2.363845 1.691833 138 1 0 12.015450 -1.629379 1.433547 139 6 0 20.833866 11.852466 0.700917 140 8 0 20.637723 11.915646 1.907652 141 6 0 20.728435 13.079563 -0.195713 142 1 0 21.385183 13.861509 0.197765 143 1 0 20.990502 12.884801 -1.240288 144 1 0 19.703043 13.460847 -0.151100 145 7 0 23.316648 9.691357 1.651787 146 1 0 24.090243 9.446543 2.273547 147 1 0 23.493104 10.250159 0.830418 148 6 0 22.246374 10.552094 5.993556 149 8 0 23.385328 10.597022 6.455402 150 6 0 21.617871 11.701751 5.224897 151 1 0 21.137123 11.373042 4.299067 152 1 0 20.860269 12.196923 5.846252 153 1 0 22.397666 12.426262 4.984004 154 7 0 26.123419 8.478127 5.587187 155 1 0 25.721037 8.127115 6.457617 156 1 0 26.508591 9.415187 5.617981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332371 0.0151556 0.0136866 Leave Link 202 at Tue Apr 1 13:07:52 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18807.2690240830 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 13:07:52 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75520 LenP2D= 219517. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.37D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1297 1271 1286 1287 1297 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 13:07:55 2025, MaxMem= 4026531840 cpu: 60.9 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 13:07:55 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.004726 -0.004831 -0.005051 Rot= 1.000000 0.000169 0.000084 0.000070 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001809 0.003613 0.005290 Rot= 1.000000 -0.000068 -0.000148 0.000032 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.26D-01 Max alpha theta= 4.485 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 13:07:58 2025, MaxMem= 4026531840 cpu: 56.3 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87010473294 DIIS: error= 9.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87010473294 IErMin= 1 ErrMin= 9.25D-04 ErrMax= 9.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 3.62D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.926 Goal= None Shift= 0.000 RMSDP=8.46D-05 MaxDP=9.04D-03 OVMax= 8.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.46D-05 CP: 1.00D+00 E= -5072.87606620302 Delta-E= -0.005961470084 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87606620302 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 3.62D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.262D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.261D-01 0.103D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=2.28D-03 DE=-5.96D-03 OVMax= 9.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 1.03D+00 E= -5072.87584945088 Delta-E= 0.000216752142 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87606620302 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 4.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: -0.425D-01 0.693D+00 0.349D+00 Coeff-En: 0.000D+00 0.721D+00 0.279D+00 Coeff: -0.134D-01 0.712D+00 0.301D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.63D-03 DE= 2.17D-04 OVMax= 9.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.42D-06 CP: 1.00D+00 1.05D+00 3.53D-01 E= -5072.87617068168 Delta-E= -0.000321230797 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87617068168 IErMin= 4 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.302D-01 0.420D+00 0.243D+00 0.367D+00 Coeff-En: 0.000D+00 0.000D+00 0.581D-01 0.942D+00 Coeff: -0.301D-01 0.419D+00 0.242D+00 0.368D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=1.39D-03 DE=-3.21D-04 OVMax= 2.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.27D-06 CP: 1.00D+00 1.06D+00 3.87D-01 4.63D-01 E= -5072.87619316261 Delta-E= -0.000022480930 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87619316261 IErMin= 5 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 4.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.156D-01 0.195D+00 0.127D+00 0.343D+00 0.350D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.315D+00 0.685D+00 Coeff: -0.156D-01 0.195D+00 0.127D+00 0.343D+00 0.351D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=7.12D-04 DE=-2.25D-05 OVMax= 1.71D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.06D+00 4.27D-01 4.73D-01 4.09D-01 E= -5072.87620293841 Delta-E= -0.000009775798 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87620293841 IErMin= 6 ErrMin= 5.83D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-06 BMatP= 2.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.746D-01 0.555D-01 0.217D+00 0.307D+00 0.352D+00 Coeff: -0.667D-02 0.746D-01 0.555D-01 0.217D+00 0.307D+00 0.352D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.54D-04 DE=-9.78D-06 OVMax= 1.15D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.55D-07 CP: 1.00D+00 1.06D+00 3.99D-01 5.69D-01 5.38D-01 CP: 4.75D-01 E= -5072.87620712388 Delta-E= -0.000004185476 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87620712388 IErMin= 7 ErrMin= 9.32D-06 ErrMax= 9.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 4.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.717D-02 0.929D-02 0.694D-01 0.127D+00 0.231D+00 Coeff-Com: 0.557D+00 Coeff: -0.107D-02 0.717D-02 0.929D-02 0.694D-01 0.127D+00 0.231D+00 Coeff: 0.557D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=1.20D-04 DE=-4.19D-06 OVMax= 2.16D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 1.06D+00 4.06D-01 5.71D-01 5.67D-01 CP: 5.83D-01 8.06D-01 E= -5072.87620744613 Delta-E= -0.000000322245 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87620744613 IErMin= 8 ErrMin= 4.62D-06 ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03-0.930D-02-0.404D-02 0.493D-02 0.263D-01 0.877D-01 Coeff-Com: 0.359D+00 0.535D+00 Coeff: 0.487D-03-0.930D-02-0.404D-02 0.493D-02 0.263D-01 0.877D-01 Coeff: 0.359D+00 0.535D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=8.25D-05 DE=-3.22D-07 OVMax= 1.44D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.06D+00 4.08D-01 5.78D-01 5.77D-01 CP: 6.15D-01 9.90D-01 9.96D-01 E= -5072.87620755158 Delta-E= -0.000000105450 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87620755158 IErMin= 9 ErrMin= 3.61D-06 ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 5.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.761D-02-0.467D-02-0.133D-01-0.133D-01 0.538D-03 Coeff-Com: 0.932D-01 0.330D+00 0.615D+00 Coeff: 0.548D-03-0.761D-02-0.467D-02-0.133D-01-0.133D-01 0.538D-03 Coeff: 0.932D-01 0.330D+00 0.615D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=8.03D-05 DE=-1.05D-07 OVMax= 1.28D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.06D+00 4.08D-01 5.80D-01 5.89D-01 CP: 6.44D-01 1.10D+00 1.37D+00 1.06D+00 E= -5072.87620760637 Delta-E= -0.000000054795 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87620760637 IErMin=10 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.148D-02-0.178D-02-0.133D-01-0.240D-01-0.439D-01 Coeff-Com: -0.104D+00 0.315D-03 0.506D+00 0.682D+00 Coeff: 0.207D-03-0.148D-02-0.178D-02-0.133D-01-0.240D-01-0.439D-01 Coeff: -0.104D+00 0.315D-03 0.506D+00 0.682D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=9.07D-05 DE=-5.48D-08 OVMax= 1.45D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.06D+00 4.08D-01 5.83D-01 5.99D-01 CP: 6.74D-01 1.23D+00 1.66D+00 1.67D+00 8.03D-01 E= -5072.87620764573 Delta-E= -0.000000039356 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87620764573 IErMin=11 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 8.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.434D-02 0.171D-02-0.346D-02-0.147D-01-0.452D-01 Coeff-Com: -0.175D+00-0.240D+00 0.703D-01 0.695D+00 0.707D+00 Coeff: -0.199D-03 0.434D-02 0.171D-02-0.346D-02-0.147D-01-0.452D-01 Coeff: -0.175D+00-0.240D+00 0.703D-01 0.695D+00 0.707D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=9.96D-05 DE=-3.94D-08 OVMax= 1.52D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.40D-08 CP: 1.00D+00 1.06D+00 4.09D-01 5.87D-01 6.11D-01 CP: 7.00D-01 1.36D+00 2.05D+00 2.11D+00 1.48D+00 CP: 8.28D-01 E= -5072.87620767374 Delta-E= -0.000000028016 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87620767374 IErMin=12 ErrMin= 7.07D-07 ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-03 0.354D-02 0.173D-02 0.167D-02-0.339D-02-0.187D-01 Coeff-Com: -0.929D-01-0.168D+00-0.101D+00 0.286D+00 0.497D+00 0.594D+00 Coeff: -0.200D-03 0.354D-02 0.173D-02 0.167D-02-0.339D-02-0.187D-01 Coeff: -0.929D-01-0.168D+00-0.101D+00 0.286D+00 0.497D+00 0.594D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=4.15D-05 DE=-2.80D-08 OVMax= 6.30D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.06D+00 4.09D-01 5.88D-01 6.15D-01 CP: 7.11D-01 1.41D+00 2.19D+00 2.33D+00 1.61D+00 CP: 1.16D+00 7.96D-01 E= -5072.87620767747 Delta-E= -0.000000003725 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87620767747 IErMin=13 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-04 0.149D-02 0.793D-03 0.193D-02 0.712D-03-0.299D-02 Coeff-Com: -0.263D-01-0.628D-01-0.859D-01 0.483D-01 0.187D+00 0.409D+00 Coeff-Com: 0.529D+00 Coeff: -0.946D-04 0.149D-02 0.793D-03 0.193D-02 0.712D-03-0.299D-02 Coeff: -0.263D-01-0.628D-01-0.859D-01 0.483D-01 0.187D+00 0.409D+00 Coeff: 0.529D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.88D-08 MaxDP=1.26D-05 DE=-3.73D-09 OVMax= 2.10D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.06D+00 4.09D-01 5.89D-01 6.15D-01 CP: 7.14D-01 1.42D+00 2.23D+00 2.40D+00 1.69D+00 CP: 1.20D+00 1.01D+00 7.36D-01 E= -5072.87620767782 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87620767782 IErMin=14 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-05-0.142D-04 0.306D-04 0.779D-03 0.130D-02 0.308D-02 Coeff-Com: 0.771D-02 0.523D-02-0.292D-01-0.456D-01-0.152D-01 0.108D+00 Coeff-Com: 0.355D+00 0.609D+00 Coeff: -0.744D-05-0.142D-04 0.306D-04 0.779D-03 0.130D-02 0.308D-02 Coeff: 0.771D-02 0.523D-02-0.292D-01-0.456D-01-0.152D-01 0.108D+00 Coeff: 0.355D+00 0.609D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=5.57D-06 DE=-3.49D-10 OVMax= 9.54D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.71D-09 CP: 1.00D+00 1.06D+00 4.09D-01 5.89D-01 6.16D-01 CP: 7.15D-01 1.43D+00 2.25D+00 2.42D+00 1.71D+00 CP: 1.25D+00 1.06D+00 9.60D-01 9.06D-01 E= -5072.87620767895 Delta-E= -0.000000001128 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87620767895 IErMin=15 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 6.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.279D-03-0.124D-03 0.155D-03 0.704D-03 0.252D-02 Coeff-Com: 0.963D-02 0.148D-01-0.299D-02-0.376D-01-0.436D-01-0.548D-02 Coeff-Com: 0.129D+00 0.385D+00 0.548D+00 Coeff: 0.121D-04-0.279D-03-0.124D-03 0.155D-03 0.704D-03 0.252D-02 Coeff: 0.963D-02 0.148D-01-0.299D-02-0.376D-01-0.436D-01-0.548D-02 Coeff: 0.129D+00 0.385D+00 0.548D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.44D-09 MaxDP=1.84D-06 DE=-1.13D-09 OVMax= 3.63D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.70D-09 CP: 1.00D+00 1.06D+00 4.09D-01 5.89D-01 6.16D-01 CP: 7.15D-01 1.43D+00 2.25D+00 2.42D+00 1.72D+00 CP: 1.26D+00 1.10D+00 1.02D+00 1.13D+00 1.03D+00 E= -5072.87620767858 Delta-E= 0.000000000371 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87620767895 IErMin=16 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-05-0.148D-03-0.813D-04-0.201D-03-0.110D-03 0.218D-03 Coeff-Com: 0.242D-02 0.618D-02 0.951D-02-0.321D-02-0.187D-01-0.447D-01 Coeff-Com: -0.651D-01-0.179D-01 0.313D+00 0.819D+00 Coeff: 0.951D-05-0.148D-03-0.813D-04-0.201D-03-0.110D-03 0.218D-03 Coeff: 0.242D-02 0.618D-02 0.951D-02-0.321D-02-0.187D-01-0.447D-01 Coeff: -0.651D-01-0.179D-01 0.313D+00 0.819D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.14D-09 MaxDP=2.03D-06 DE= 3.71D-10 OVMax= 4.28D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.84D-09 CP: 1.00D+00 1.06D+00 4.09D-01 5.89D-01 6.16D-01 CP: 7.15D-01 1.43D+00 2.25D+00 2.43D+00 1.73D+00 CP: 1.27D+00 1.13D+00 1.10D+00 1.31D+00 1.51D+00 CP: 1.24D+00 E= -5072.87620767911 Delta-E= -0.000000000538 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.87620767911 IErMin=17 ErrMin= 6.92D-08 ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 4.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-05 0.323D-04 0.278D-05-0.235D-03-0.455D-03-0.113D-02 Coeff-Com: -0.312D-02-0.294D-02 0.899D-02 0.171D-01 0.827D-02-0.320D-01 Coeff-Com: -0.118D+00-0.218D+00-0.496D-01 0.622D+00 0.769D+00 Coeff: 0.116D-05 0.323D-04 0.278D-05-0.235D-03-0.455D-03-0.113D-02 Coeff: -0.312D-02-0.294D-02 0.899D-02 0.171D-01 0.827D-02-0.320D-01 Coeff: -0.118D+00-0.218D+00-0.496D-01 0.622D+00 0.769D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=2.04D-06 DE=-5.38D-10 OVMax= 4.23D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.60D-09 CP: 1.00D+00 1.06D+00 4.09D-01 5.89D-01 6.16D-01 CP: 7.15D-01 1.43D+00 2.26D+00 2.43D+00 1.73D+00 CP: 1.28D+00 1.15D+00 1.16D+00 1.49D+00 1.88D+00 CP: 1.85D+00 1.15D+00 E= -5072.87620767895 Delta-E= 0.000000000160 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.87620767911 IErMin=18 ErrMin= 3.02D-08 ErrMax= 3.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 2.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-05 0.686D-04 0.292D-04-0.803D-04-0.239D-03-0.763D-03 Coeff-Com: -0.273D-02-0.394D-02 0.219D-02 0.115D-01 0.117D-01-0.424D-02 Coeff-Com: -0.496D-01-0.126D+00-0.131D+00 0.967D-01 0.474D+00 0.722D+00 Coeff: -0.236D-05 0.686D-04 0.292D-04-0.803D-04-0.239D-03-0.763D-03 Coeff: -0.273D-02-0.394D-02 0.219D-02 0.115D-01 0.117D-01-0.424D-02 Coeff: -0.496D-01-0.126D+00-0.131D+00 0.967D-01 0.474D+00 0.722D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=1.08D-06 DE= 1.60D-10 OVMax= 2.16D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 8.97D-10 CP: 1.00D+00 1.06D+00 4.09D-01 5.89D-01 6.16D-01 CP: 7.15D-01 1.43D+00 2.26D+00 2.43D+00 1.73D+00 CP: 1.28D+00 1.16D+00 1.19D+00 1.57D+00 2.09D+00 CP: 2.14D+00 1.46D+00 1.02D+00 E= -5072.87620767978 Delta-E= -0.000000000826 Rises=F Damp=F DIIS: error= 1.23D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -5072.87620767978 IErMin=19 ErrMin= 1.23D-08 ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 6.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.367D-04 0.183D-04 0.908D-07-0.433D-04-0.237D-03 Coeff-Com: -0.102D-02-0.187D-02-0.640D-03 0.332D-02 0.571D-02 0.467D-02 Coeff-Com: -0.457D-02-0.309D-01-0.717D-01-0.896D-01 0.134D+00 0.463D+00 Coeff-Com: 0.590D+00 Coeff: -0.181D-05 0.367D-04 0.183D-04 0.908D-07-0.433D-04-0.237D-03 Coeff: -0.102D-02-0.187D-02-0.640D-03 0.332D-02 0.571D-02 0.467D-02 Coeff: -0.457D-02-0.309D-01-0.717D-01-0.896D-01 0.134D+00 0.463D+00 Coeff: 0.590D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.15D-09 MaxDP=3.90D-07 DE=-8.26D-10 OVMax= 7.45D-07 SCF Done: E(RB3LYP) = -5072.87620768 A.U. after 19 cycles NFock= 19 Conv=0.11D-08 -V/T= 2.0158 KE= 4.994035016164D+03 PE=-4.959919989470D+04 EE= 2.072501964677D+04 Leave Link 502 at Tue Apr 1 13:15:19 2025, MaxMem= 4026531840 cpu: 7905.5 elap: 440.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 13:15:19 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75520 LenP2D= 219517. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 13:15:20 2025, MaxMem= 4026531840 cpu: 13.8 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 13:15:20 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 13:16:39 2025, MaxMem= 4026531840 cpu: 1432.0 elap: 79.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.08353845D+01 1.01941593D+00-1.33065309D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002206538 0.002752027 0.001567697 2 1 -0.000705439 -0.001282664 -0.000269976 3 6 -0.000343023 -0.001524596 0.000802122 4 1 -0.000208194 0.000473221 -0.000525182 5 6 0.000523717 -0.000972703 -0.000139325 6 1 -0.000433302 0.000315595 -0.000424908 7 1 -0.000114380 -0.000005373 0.000416333 8 6 0.000641180 -0.000322542 -0.000270658 9 1 -0.000133048 0.000057405 0.000326716 10 1 0.000146687 0.000072798 0.000113580 11 16 -0.000724074 -0.000397357 -0.000408764 12 6 0.000435195 0.000516509 -0.000066268 13 1 -0.000055168 0.000141554 0.000198866 14 1 -0.000019174 -0.000104242 0.000016166 15 1 0.000055755 -0.000117450 0.000036547 16 6 -0.000104969 -0.000056838 0.000080203 17 8 -0.000215870 0.000131853 0.000281023 18 7 0.000285431 -0.000592617 -0.000465429 19 1 -0.000421395 -0.000037096 -0.000083529 20 6 -0.000093929 0.000437242 -0.000106368 21 1 -0.000095165 -0.000211399 -0.000077421 22 6 0.000736402 0.000343614 -0.000421536 23 1 -0.000083288 -0.000279142 0.000274315 24 1 -0.000049473 -0.000139832 0.000167599 25 16 0.000131947 0.000793737 -0.000154301 26 6 0.000092569 0.000355705 0.000264562 27 8 -0.000131864 0.000440864 0.000379098 28 7 -0.000930829 0.000431928 0.000595156 29 1 0.000209705 -0.000254509 -0.000535370 30 6 -0.000195812 -0.000039510 -0.000061542 31 1 0.000242685 0.000233704 -0.000234229 32 6 -0.000024720 0.000196506 0.000207555 33 1 0.000066828 -0.000092239 -0.000029869 34 1 0.000042520 -0.000028901 -0.000122562 35 16 0.000113915 0.000226729 -0.000186811 36 6 -0.000153267 -0.000888306 -0.000164198 37 8 0.000307640 0.000072243 -0.000220749 38 7 0.000376436 0.001127522 -0.000155600 39 1 0.000439440 -0.000782106 -0.000270576 40 6 -0.000482983 -0.000117166 0.000255345 41 1 -0.000100354 0.000017837 0.000100570 42 6 0.000454270 -0.000075984 -0.000345816 43 1 -0.000277159 -0.000621987 0.000472439 44 1 0.000147197 0.000085896 -0.000251232 45 6 -0.000058257 0.000277428 0.000078818 46 7 0.000095778 -0.000121558 0.000469657 47 1 -0.000048264 0.000034456 -0.000008937 48 6 -0.000108924 0.000068583 -0.000359274 49 1 0.000025213 -0.000065049 -0.000001283 50 7 -0.000050380 0.000213316 0.000144797 51 6 -0.000143349 0.000052197 -0.000039714 52 1 0.000136886 0.000047674 0.000039819 53 6 -0.000620046 -0.000504821 -0.000304683 54 8 0.000415813 0.000290817 -0.000076625 55 26 0.000755681 0.000417985 -0.000042515 56 6 -0.000061651 0.000217701 0.000890657 57 6 0.000247142 -0.000574029 0.000280734 58 6 -0.000039037 -0.000018355 -0.000468242 59 6 -0.000180513 0.000449252 -0.000036990 60 7 0.000128746 0.000052663 0.000347522 61 6 0.000432021 0.000548686 0.000098335 62 6 -0.000008200 0.000051354 0.000220634 63 6 -0.000087383 0.000193728 -0.000075920 64 6 -0.000441010 -0.000051481 -0.001053292 65 6 -0.000053758 -0.000024095 0.000095771 66 6 -0.000068851 0.000204366 0.000008899 67 6 0.000049569 -0.000601580 -0.000403000 68 6 -0.000052486 0.000088755 0.000399156 69 8 0.001398733 0.000045932 -0.000893019 70 8 -0.000845199 0.000615222 -0.000085165 71 7 -0.000266751 0.000175369 0.000064349 72 6 -0.000195473 -0.000455903 -0.000497069 73 6 -0.000039598 -0.000680433 0.000241664 74 6 -0.000771293 0.000610210 0.000377856 75 6 0.000496017 0.000870952 0.000386761 76 6 0.000089366 -0.000071995 0.000058744 77 6 -0.000530264 -0.000858814 0.000774887 78 6 0.000571088 -0.000047528 -0.000083237 79 7 -0.000442800 0.000033885 0.000758053 80 6 0.000575048 0.000277356 -0.000634219 81 6 -0.000412142 -0.000352543 -0.000116078 82 6 0.000406458 0.000061693 0.000312636 83 6 -0.000214487 -0.000528187 0.000190730 84 6 0.000087758 0.000087961 -0.000144323 85 6 -0.000024210 -0.000677198 0.000054346 86 6 0.000116604 0.000066513 -0.000358832 87 7 -0.000543207 0.000264199 0.000492829 88 6 0.000131044 0.000124654 -0.000569310 89 6 0.000118353 -0.000142583 -0.000523652 90 6 0.000519570 -0.000292019 -0.000363859 91 6 -0.000424774 -0.000644541 0.000108095 92 6 -0.000109096 -0.000074144 -0.000085204 93 6 0.000354909 -0.000062369 -0.000402973 94 6 0.000444524 0.000865493 0.000777805 95 6 -0.000892981 0.002280981 -0.003085383 96 8 -0.000091849 -0.001475418 0.000765758 97 8 0.000748973 -0.000710867 0.001328083 98 1 0.000090202 0.000016657 0.000024415 99 1 -0.000031556 0.000014177 -0.000032086 100 1 0.000011032 -0.000002839 0.000021134 101 1 -0.000000049 -0.000041602 -0.000150632 102 1 -0.000072267 0.000067470 0.000044945 103 1 0.000112058 0.000015809 0.000122829 104 1 0.000014772 -0.000003981 -0.000024427 105 1 -0.000047617 0.000023400 -0.000036787 106 1 0.000073462 0.000079899 0.000032222 107 1 -0.000028933 -0.000036671 -0.000008501 108 1 -0.000023254 0.000012989 -0.000043620 109 1 0.000077313 -0.000027320 -0.000015475 110 1 0.000406231 -0.000368538 0.000315032 111 1 -0.000328631 -0.000593393 0.000263830 112 1 -0.000021544 0.000049042 0.000071914 113 1 -0.000006517 -0.000018089 0.000088977 114 1 0.000025193 0.000023964 0.000077156 115 1 -0.000073003 0.000089963 -0.000017392 116 1 -0.000012828 0.000073387 0.000042384 117 1 -0.000025468 0.000076252 -0.000057106 118 1 -0.000084288 0.000118793 0.000198866 119 1 0.000000531 0.000164961 -0.000293406 120 1 0.000199910 -0.000330273 0.000294617 121 1 -0.000536883 0.000210894 0.000133049 122 1 -0.000235338 0.000022094 -0.000164151 123 1 0.000082830 -0.000013084 -0.000127628 124 1 0.000039418 0.000018241 -0.000001238 125 1 0.000112340 0.000176104 -0.000241019 126 1 -0.000025307 -0.000145179 -0.000034976 127 1 -0.000058931 0.000039289 0.000134353 128 1 -0.000284713 0.000007186 -0.000075696 129 1 -0.000178365 -0.000090739 -0.000063109 130 6 0.000005302 -0.001138465 -0.001394297 131 8 -0.001238346 0.000149195 0.000512238 132 6 -0.001060928 0.000478243 -0.000619109 133 1 0.000020369 0.000170221 0.000973946 134 1 -0.000402983 -0.000172130 -0.000062070 135 1 0.000746669 -0.000284896 -0.000018474 136 7 0.000648583 0.000375915 -0.000560841 137 1 -0.000121658 -0.000188134 0.000350713 138 1 -0.000014795 -0.000105077 -0.000056239 139 6 -0.000195627 0.000241352 0.000645793 140 8 0.000177238 0.000110337 -0.000013146 141 6 0.000155254 -0.000038239 0.000034453 142 1 -0.000047733 0.000043703 0.000014284 143 1 0.000051739 -0.000023662 0.000022667 144 1 -0.000031371 -0.000029221 -0.000002994 145 7 -0.000009138 -0.000944436 -0.000225493 146 1 0.000122049 0.000651632 0.000908990 147 1 -0.000120867 0.000074132 -0.000054660 148 6 0.000307165 -0.000019502 -0.000241546 149 8 0.000121438 0.000005006 -0.000217291 150 6 -0.000099652 0.000200507 0.000347744 151 1 0.000084647 -0.000211778 -0.000442965 152 1 -0.000145002 -0.000107010 -0.000204782 153 1 0.000017435 0.000077566 0.000097875 154 7 -0.000694869 0.000632256 0.000042082 155 1 0.000304385 -0.000327719 -0.000080946 156 1 0.000172659 -0.000082462 0.000147322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085383 RMS 0.000454284 Leave Link 716 at Tue Apr 1 13:16:39 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003785803 RMS 0.000691697 Search for a local minimum. Step number 12 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69170D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 10 12 DE= -1.34D-03 DEPred=-1.93D-03 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4090D-02 6.9307D-01 Trust test= 6.92D-01 RLast= 2.31D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00227 0.00230 0.00230 0.00232 Eigenvalues --- 0.00232 0.00233 0.00238 0.00245 0.00259 Eigenvalues --- 0.00264 0.00268 0.00273 0.00281 0.00294 Eigenvalues --- 0.00320 0.00344 0.00390 0.00403 0.00460 Eigenvalues --- 0.00520 0.00534 0.00540 0.00609 0.00764 Eigenvalues --- 0.00772 0.00777 0.00783 0.00794 0.00851 Eigenvalues --- 0.00917 0.00937 0.00953 0.01009 0.01050 Eigenvalues --- 0.01067 0.01083 0.01116 0.01121 0.01131 Eigenvalues --- 0.01170 0.01193 0.01233 0.01262 0.01302 Eigenvalues --- 0.01338 0.01368 0.01408 0.01417 0.01428 Eigenvalues --- 0.01455 0.01484 0.01517 0.01547 0.01579 Eigenvalues --- 0.01589 0.01610 0.01634 0.01674 0.01678 Eigenvalues --- 0.01694 0.01765 0.01843 0.01873 0.01901 Eigenvalues --- 0.01938 0.01943 0.01955 0.01974 0.01987 Eigenvalues --- 0.01999 0.02007 0.02033 0.02034 0.02057 Eigenvalues --- 0.02063 0.02079 0.02104 0.02127 0.02154 Eigenvalues --- 0.02168 0.02193 0.02217 0.02243 0.02261 Eigenvalues --- 0.02291 0.02320 0.02372 0.02427 0.02451 Eigenvalues --- 0.02495 0.02818 0.02986 0.03022 0.03291 Eigenvalues --- 0.03381 0.03613 0.03709 0.03770 0.03840 Eigenvalues --- 0.03971 0.04082 0.04147 0.04170 0.04268 Eigenvalues --- 0.04315 0.04342 0.04437 0.04652 0.04714 Eigenvalues --- 0.04792 0.04871 0.04957 0.05014 0.05095 Eigenvalues --- 0.05112 0.05186 0.05224 0.05314 0.05349 Eigenvalues --- 0.05353 0.05382 0.05400 0.05454 0.05533 Eigenvalues --- 0.05677 0.05680 0.05692 0.05735 0.05780 Eigenvalues --- 0.05997 0.06218 0.06244 0.06348 0.06437 Eigenvalues --- 0.06472 0.06771 0.06859 0.06992 0.07023 Eigenvalues --- 0.07040 0.07048 0.07058 0.07071 0.07097 Eigenvalues --- 0.07148 0.07195 0.07196 0.07211 0.07343 Eigenvalues --- 0.07422 0.07435 0.07517 0.07538 0.07927 Eigenvalues --- 0.08014 0.08582 0.08709 0.08866 0.09052 Eigenvalues --- 0.09448 0.09606 0.09623 0.09761 0.09921 Eigenvalues --- 0.10148 0.10665 0.11177 0.11254 0.11381 Eigenvalues --- 0.11693 0.12006 0.12284 0.12434 0.12742 Eigenvalues --- 0.12812 0.12984 0.13031 0.13071 0.13243 Eigenvalues --- 0.13525 0.13907 0.14367 0.14744 0.14852 Eigenvalues --- 0.15162 0.15475 0.15569 0.15577 0.15899 Eigenvalues --- 0.15948 0.15976 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16021 0.16040 Eigenvalues --- 0.16066 0.16136 0.16503 0.16867 0.17025 Eigenvalues --- 0.17251 0.17394 0.17627 0.18043 0.18239 Eigenvalues --- 0.18712 0.18942 0.19029 0.19295 0.19476 Eigenvalues --- 0.19662 0.19949 0.20198 0.20252 0.20716 Eigenvalues --- 0.20924 0.21390 0.21619 0.21980 0.22182 Eigenvalues --- 0.22270 0.22413 0.22455 0.22702 0.22818 Eigenvalues --- 0.22919 0.23104 0.23340 0.23509 0.23587 Eigenvalues --- 0.23672 0.23733 0.23747 0.23852 0.23929 Eigenvalues --- 0.24074 0.24233 0.24353 0.24478 0.24666 Eigenvalues --- 0.24695 0.24771 0.24834 0.24861 0.24907 Eigenvalues --- 0.24922 0.24930 0.24939 0.24945 0.24956 Eigenvalues --- 0.24963 0.24977 0.24981 0.24988 0.24989 Eigenvalues --- 0.24990 0.24994 0.24995 0.24996 0.24997 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25406 0.26320 0.27027 0.27256 0.27656 Eigenvalues --- 0.27944 0.28045 0.28195 0.28278 0.28309 Eigenvalues --- 0.28371 0.28485 0.28649 0.28676 0.28723 Eigenvalues --- 0.29385 0.29516 0.30078 0.30566 0.30656 Eigenvalues --- 0.31093 0.31323 0.31622 0.31856 0.32192 Eigenvalues --- 0.32420 0.32451 0.32515 0.32616 0.32739 Eigenvalues --- 0.32907 0.33426 0.33517 0.33792 0.33867 Eigenvalues --- 0.33892 0.33908 0.33919 0.33928 0.33938 Eigenvalues --- 0.33957 0.33965 0.33967 0.33971 0.33998 Eigenvalues --- 0.34032 0.34059 0.34134 0.34142 0.34171 Eigenvalues --- 0.34176 0.34191 0.34202 0.34213 0.34227 Eigenvalues --- 0.34239 0.34257 0.34266 0.34280 0.34285 Eigenvalues --- 0.34327 0.34336 0.34339 0.34345 0.34351 Eigenvalues --- 0.34366 0.34373 0.34378 0.34408 0.34413 Eigenvalues --- 0.34423 0.34427 0.34429 0.34449 0.34454 Eigenvalues --- 0.34472 0.34501 0.34522 0.34547 0.34569 Eigenvalues --- 0.34597 0.34619 0.34648 0.34655 0.34669 Eigenvalues --- 0.34681 0.34724 0.34734 0.34805 0.34922 Eigenvalues --- 0.35468 0.35565 0.35595 0.35651 0.35692 Eigenvalues --- 0.36134 0.36201 0.36329 0.36806 0.37076 Eigenvalues --- 0.37377 0.37447 0.37835 0.38200 0.38595 Eigenvalues --- 0.39271 0.39574 0.40419 0.41685 0.42075 Eigenvalues --- 0.42279 0.42426 0.43610 0.43959 0.44657 Eigenvalues --- 0.44796 0.45089 0.45259 0.45380 0.45478 Eigenvalues --- 0.45735 0.45943 0.46001 0.46040 0.46086 Eigenvalues --- 0.46653 0.47586 0.47654 0.48525 0.48623 Eigenvalues --- 0.48811 0.49015 0.49053 0.49234 0.49349 Eigenvalues --- 0.50093 0.51326 0.51380 0.52036 0.52174 Eigenvalues --- 0.52301 0.53240 0.54034 0.54318 0.56364 Eigenvalues --- 0.58503 0.64310 0.76619 0.82343 0.82807 Eigenvalues --- 0.84935 0.88057 0.89525 0.90643 0.91290 Eigenvalues --- 0.91640 0.92241 0.92941 1.21201 1.40116 Eigenvalues --- 4.41769 32.98361 RFO step: Lambda=-2.52275931D-03 EMin= 1.64605571D-03 Quartic linear search produced a step of 0.03201. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.05782191 RMS(Int)= 0.00139277 Iteration 2 RMS(Cart)= 0.00221545 RMS(Int)= 0.00056623 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00056622 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056622 ITry= 1 IFail=0 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98163 0.00012 -0.00024 0.00009 -0.00015 1.98148 R2 2.75595 -0.00070 -0.00002 -0.00150 -0.00152 2.75443 R3 2.59985 -0.00027 -0.00001 -0.00338 -0.00339 2.59646 R4 2.07420 -0.00024 -0.00004 -0.00149 -0.00153 2.07267 R5 2.91421 0.00126 0.00000 0.00028 0.00029 2.91450 R6 2.91418 -0.00021 0.00001 0.00053 0.00054 2.91472 R7 2.07533 0.00004 -0.00001 -0.00010 -0.00012 2.07522 R8 2.06735 -0.00008 -0.00005 -0.00107 -0.00112 2.06623 R9 2.88804 0.00083 -0.00007 -0.00054 -0.00061 2.88743 R10 2.06187 -0.00002 0.00000 0.00010 0.00011 2.06198 R11 2.06727 0.00000 0.00002 0.00042 0.00044 2.06771 R12 3.48483 -0.00006 0.00007 0.00299 0.00306 3.48790 R13 3.44982 -0.00003 0.00003 0.00096 0.00099 3.45081 R14 4.68447 0.00075 -0.00023 0.00733 0.00711 4.69157 R15 2.06632 -0.00001 -0.00002 -0.00062 -0.00064 2.06568 R16 2.06380 -0.00007 -0.00000 -0.00007 -0.00007 2.06373 R17 2.06776 -0.00005 -0.00001 -0.00027 -0.00028 2.06748 R18 2.32583 0.00021 -0.00002 -0.00047 -0.00049 2.32533 R19 2.56653 -0.00024 -0.00006 -0.00065 -0.00071 2.56582 R20 1.91827 0.00015 0.00001 0.00069 0.00069 1.91896 R21 2.76301 -0.00036 -0.00003 0.00019 0.00016 2.76317 R22 2.59572 0.00055 0.00007 0.00138 0.00145 2.59717 R23 2.06767 0.00006 0.00001 0.00070 0.00071 2.06838 R24 2.91785 0.00121 -0.00001 0.00015 0.00014 2.91799 R25 2.90680 0.00082 0.00000 -0.00136 -0.00136 2.90544 R26 2.07074 -0.00020 -0.00002 -0.00128 -0.00130 2.06944 R27 2.06657 0.00021 -0.00001 0.00020 0.00019 2.06676 R28 3.45912 0.00118 0.00009 0.00153 0.00162 3.46074 R29 3.58472 0.00056 0.00016 0.01395 0.01410 3.59882 R30 2.33071 0.00010 0.00007 0.00170 0.00178 2.33249 R31 2.55043 -0.00019 -0.00007 -0.00123 -0.00130 2.54914 R32 1.91485 -0.00007 -0.00003 -0.00117 -0.00120 1.91365 R33 2.74977 0.00057 -0.00001 -0.00055 -0.00056 2.74921 R34 2.58400 0.00019 0.00006 -0.00027 -0.00021 2.58379 R35 2.07095 -0.00008 -0.00001 -0.00057 -0.00058 2.07037 R36 2.90619 0.00009 -0.00005 -0.00177 -0.00181 2.90437 R37 2.91161 0.00034 0.00002 0.00089 0.00091 2.91252 R38 2.06698 0.00005 -0.00000 0.00020 0.00020 2.06717 R39 2.06668 -0.00004 0.00000 -0.00002 -0.00001 2.06667 R40 3.48036 0.00018 0.00001 -0.00010 -0.00010 3.48026 R41 3.57253 0.00010 -0.00007 0.00457 0.00451 3.57704 R42 2.33428 0.00005 -0.00003 0.00042 0.00039 2.33467 R43 2.56424 -0.00057 -0.00000 -0.00207 -0.00208 2.56216 R44 1.93268 -0.00047 0.00000 -0.00018 -0.00018 1.93250 R45 2.75878 -0.00100 -0.00003 -0.00217 -0.00221 2.75657 R46 2.06762 0.00002 0.00002 0.00086 0.00088 2.06850 R47 2.91289 -0.00097 -0.00003 -0.00108 -0.00112 2.91178 R48 2.92072 -0.00023 -0.00002 -0.00143 -0.00144 2.91927 R49 2.06355 -0.00066 -0.00002 -0.00108 -0.00110 2.06245 R50 2.07602 0.00018 -0.00001 0.00006 0.00005 2.07606 R51 2.82790 -0.00074 -0.00003 -0.00156 -0.00160 2.82630 R52 2.62464 0.00008 -0.00004 -0.00082 -0.00086 2.62378 R53 2.59467 -0.00047 -0.00003 -0.00055 -0.00059 2.59408 R54 1.90674 -0.00006 0.00002 0.00019 0.00021 1.90695 R55 2.57227 0.00023 -0.00004 -0.00078 -0.00082 2.57145 R56 2.03985 0.00006 -0.00001 -0.00012 -0.00013 2.03972 R57 2.49340 0.00011 0.00005 0.00044 0.00049 2.49389 R58 2.60566 -0.00067 0.00003 0.00104 0.00106 2.60672 R59 3.85276 -0.00043 0.00004 0.00213 0.00216 3.85492 R60 2.03861 -0.00006 -0.00000 0.00022 0.00021 2.03882 R61 2.33119 0.00026 0.00001 0.00011 0.00011 2.33131 R62 2.57166 0.00003 -0.00003 0.00096 0.00093 2.57258 R63 3.81464 -0.00028 -0.00009 0.00134 0.00123 3.81587 R64 3.85817 0.00001 -0.00002 -0.00238 -0.00243 3.85574 R65 3.84931 0.00019 -0.00008 -0.00100 -0.00109 3.84822 R66 3.80620 -0.00025 -0.00006 0.00282 0.00274 3.80894 R67 2.63572 0.00112 -0.00015 0.00238 0.00224 2.63796 R68 2.63872 0.00021 0.00021 -0.00096 -0.00074 2.63798 R69 2.06391 -0.00002 -0.00004 -0.00057 -0.00061 2.06330 R70 2.62273 -0.00049 0.00017 -0.00202 -0.00183 2.62090 R71 2.64506 -0.00010 -0.00022 -0.00075 -0.00096 2.64410 R72 2.05043 0.00005 0.00000 0.00031 0.00031 2.05074 R73 2.64121 -0.00186 0.00022 0.00160 0.00183 2.64304 R74 2.63643 -0.00136 -0.00020 -0.00129 -0.00146 2.63497 R75 2.05090 0.00018 -0.00002 0.00020 0.00018 2.05108 R76 2.64610 -0.00009 0.00009 -0.00063 -0.00054 2.64557 R77 2.62224 0.00061 -0.00012 0.00067 0.00056 2.62280 R78 2.05054 -0.00000 -0.00002 -0.00044 -0.00046 2.05008 R79 2.59109 -0.00026 0.00018 -0.00280 -0.00263 2.58846 R80 2.59356 0.00104 -0.00014 0.00346 0.00332 2.59688 R81 2.77074 0.00130 0.00011 0.00404 0.00415 2.77489 R82 2.58379 -0.00061 -0.00003 -0.00109 -0.00111 2.58267 R83 2.83905 -0.00076 0.00003 0.00049 0.00051 2.83957 R84 2.76005 -0.00123 -0.00002 -0.00208 -0.00210 2.75795 R85 2.83329 -0.00001 -0.00000 0.00048 0.00048 2.83377 R86 2.07057 0.00003 0.00000 0.00035 0.00035 2.07093 R87 2.07901 0.00001 -0.00003 -0.00067 -0.00070 2.07831 R88 2.06178 0.00005 0.00001 0.00032 0.00033 2.06211 R89 2.92362 -0.00063 0.00014 0.00129 0.00142 2.92504 R90 2.06865 0.00000 -0.00001 0.00012 0.00011 2.06877 R91 2.07204 -0.00007 -0.00003 -0.00094 -0.00097 2.07107 R92 2.93672 0.00030 -0.00022 -0.00208 -0.00229 2.93442 R93 2.07741 -0.00009 -0.00000 -0.00002 -0.00002 2.07739 R94 2.06768 -0.00017 0.00000 0.00022 0.00022 2.06790 R95 2.35958 0.00146 0.00005 -0.00047 -0.00043 2.35915 R96 2.41527 0.00090 -0.00005 0.00073 0.00068 2.41595 R97 2.58756 -0.00018 0.00011 -0.00003 0.00007 2.58763 R98 2.59016 0.00020 -0.00016 0.00147 0.00130 2.59146 R99 2.73334 0.00037 0.00010 -0.00099 -0.00090 2.73245 R100 2.60791 0.00102 -0.00008 0.00012 0.00005 2.60796 R101 2.83920 -0.00000 -0.00006 -0.00130 -0.00136 2.83784 R102 2.75883 -0.00219 0.00013 0.00108 0.00121 2.76004 R103 2.82957 -0.00028 0.00004 -0.00164 -0.00159 2.82797 R104 2.07176 0.00002 -0.00001 -0.00003 -0.00004 2.07172 R105 2.07782 0.00004 -0.00001 -0.00016 -0.00017 2.07765 R106 2.06613 0.00006 -0.00001 -0.00006 -0.00007 2.06606 R107 2.90265 -0.00025 -0.00004 -0.00253 -0.00258 2.90007 R108 2.06448 -0.00004 -0.00001 -0.00035 -0.00036 2.06412 R109 2.06662 -0.00006 0.00000 -0.00018 -0.00018 2.06644 R110 2.06968 -0.00001 0.00001 0.00039 0.00040 2.07008 R111 2.07273 0.00009 -0.00004 -0.00080 -0.00083 2.07189 R112 2.59631 -0.00001 0.00009 0.00030 0.00039 2.59670 R113 2.58118 0.00000 -0.00013 0.00063 0.00050 2.58168 R114 2.73630 -0.00117 0.00022 0.00208 0.00229 2.73859 R115 2.60533 -0.00045 -0.00011 -0.00063 -0.00073 2.60460 R116 2.83882 0.00011 -0.00006 -0.00119 -0.00125 2.83757 R117 2.75791 0.00031 0.00013 0.00132 0.00146 2.75937 R118 2.83323 -0.00103 0.00003 -0.00134 -0.00130 2.83193 R119 2.07664 0.00006 -0.00001 0.00012 0.00012 2.07675 R120 2.07753 0.00004 -0.00001 -0.00010 -0.00011 2.07741 R121 2.06451 0.00010 -0.00003 -0.00030 -0.00032 2.06418 R122 2.90288 -0.00009 -0.00001 -0.00078 -0.00079 2.90210 R123 2.06288 -0.00010 0.00001 -0.00021 -0.00020 2.06267 R124 2.06637 0.00000 -0.00001 -0.00029 -0.00030 2.06607 R125 2.07004 -0.00000 0.00001 0.00036 0.00037 2.07042 R126 2.07233 0.00008 -0.00003 -0.00064 -0.00068 2.07166 R127 2.59236 -0.00067 0.00033 -0.00221 -0.00187 2.59049 R128 2.58541 0.00092 -0.00021 0.00330 0.00309 2.58849 R129 2.75704 0.00009 -0.00009 0.00115 0.00106 2.75810 R130 2.58237 0.00016 -0.00000 -0.00040 -0.00040 2.58198 R131 2.83403 -0.00007 -0.00005 -0.00149 -0.00154 2.83249 R132 2.77372 -0.00012 0.00021 0.00234 0.00255 2.77627 R133 2.82997 0.00036 -0.00005 0.00035 0.00031 2.83028 R134 2.07800 0.00007 -0.00003 -0.00040 -0.00043 2.07757 R135 2.07738 0.00003 -0.00002 -0.00016 -0.00017 2.07721 R136 2.06801 0.00002 -0.00001 -0.00014 -0.00015 2.06786 R137 2.93589 -0.00028 0.00016 0.00192 0.00208 2.93798 R138 2.07404 0.00014 -0.00001 0.00101 0.00099 2.07503 R139 2.07531 0.00005 -0.00004 -0.00038 -0.00042 2.07489 R140 2.96913 0.00033 0.00033 -0.00148 -0.00115 2.96798 R141 2.07030 0.00017 -0.00002 0.00101 0.00099 2.07130 R142 2.07584 -0.00016 0.00002 0.00080 0.00082 2.07666 R143 2.36382 0.00133 -0.00008 -0.00142 -0.00150 2.36232 R144 2.39445 -0.00020 -0.00014 0.00163 0.00149 2.39593 R145 2.32642 0.00103 -0.00002 0.00109 0.00107 2.32749 R146 2.87758 -0.00049 -0.00001 -0.00013 -0.00013 2.87744 R147 2.07658 -0.00003 -0.00003 -0.00077 -0.00080 2.07578 R148 2.06468 -0.00013 -0.00001 -0.00014 -0.00015 2.06453 R149 2.06915 0.00046 0.00000 0.00113 0.00113 2.07028 R150 1.90996 0.00012 -0.00001 -0.00003 -0.00005 1.90991 R151 1.90493 0.00003 0.00001 -0.00005 -0.00004 1.90489 R152 2.31341 -0.00004 0.00000 -0.00046 -0.00045 2.31296 R153 2.87886 -0.00009 -0.00005 0.00032 0.00027 2.87913 R154 2.06801 0.00001 -0.00000 -0.00014 -0.00014 2.06786 R155 2.06815 -0.00001 -0.00001 -0.00012 -0.00013 2.06802 R156 2.06905 0.00002 -0.00000 0.00004 0.00004 2.06909 R157 1.93175 0.00049 0.00003 0.00047 0.00050 1.93224 R158 1.90670 0.00006 0.00001 0.00032 0.00034 1.90703 R159 2.32408 0.00003 -0.00002 0.00024 0.00022 2.32430 R160 2.87062 0.00013 -0.00005 -0.00088 -0.00093 2.86969 R161 2.06692 0.00040 -0.00000 -0.00016 -0.00016 2.06676 R162 2.07460 -0.00006 -0.00001 -0.00029 -0.00029 2.07431 R163 2.06234 0.00004 -0.00001 -0.00022 -0.00023 2.06211 R164 1.92972 -0.00008 0.00002 0.00168 0.00170 1.93142 R165 1.91543 -0.00001 0.00002 0.00062 0.00063 1.91606 A1 2.04696 0.00161 0.00007 0.00792 0.00749 2.05445 A2 2.06419 0.00012 0.00006 0.01085 0.01042 2.07462 A3 2.09465 -0.00128 0.00007 0.00209 0.00168 2.09633 A4 1.89256 -0.00046 -0.00004 0.00566 0.00562 1.89818 A5 1.93633 0.00339 0.00001 -0.00029 -0.00028 1.93605 A6 1.98504 -0.00153 0.00018 0.00238 0.00255 1.98758 A7 1.93038 -0.00081 0.00002 -0.00115 -0.00114 1.92924 A8 1.82389 0.00071 -0.00004 0.00058 0.00052 1.82441 A9 1.89270 -0.00150 -0.00013 -0.00715 -0.00728 1.88542 A10 1.88565 0.00040 0.00025 0.00660 0.00686 1.89250 A11 1.89800 -0.00162 -0.00003 -0.00431 -0.00435 1.89365 A12 2.01279 0.00196 -0.00020 -0.00310 -0.00331 2.00948 A13 1.88580 0.00018 -0.00008 -0.00155 -0.00162 1.88418 A14 1.84248 -0.00025 0.00000 0.00347 0.00347 1.84594 A15 1.93418 -0.00066 0.00006 -0.00056 -0.00052 1.93366 A16 1.92133 0.00119 -0.00005 0.00099 0.00095 1.92228 A17 1.91710 0.00039 0.00012 0.00408 0.00419 1.92129 A18 2.03088 -0.00264 -0.00018 -0.00897 -0.00914 2.02174 A19 1.87163 -0.00026 -0.00000 -0.00059 -0.00059 1.87103 A20 1.83821 -0.00002 0.00011 0.00470 0.00481 1.84302 A21 1.87715 0.00147 0.00001 0.00023 0.00024 1.87739 A22 1.74035 0.00097 0.00022 0.00548 0.00569 1.74604 A23 1.89987 0.00275 -0.00019 0.00246 0.00228 1.90215 A24 1.93040 -0.00244 -0.00018 -0.01996 -0.02014 1.91026 A25 1.91754 0.00013 -0.00003 0.00230 0.00227 1.91981 A26 1.86501 -0.00009 0.00010 0.00251 0.00261 1.86762 A27 1.93351 -0.00014 -0.00007 -0.00394 -0.00400 1.92951 A28 1.91734 -0.00011 -0.00008 -0.00221 -0.00230 1.91504 A29 1.92888 0.00010 0.00005 0.00154 0.00160 1.93048 A30 1.90041 0.00011 0.00003 -0.00023 -0.00020 1.90021 A31 2.12520 0.00039 -0.00020 -0.00299 -0.00321 2.12200 A32 2.00853 -0.00066 0.00009 0.00022 0.00029 2.00882 A33 2.14923 0.00027 0.00011 0.00254 0.00263 2.15186 A34 1.99231 0.00009 0.00011 -0.00188 -0.00178 1.99053 A35 2.03511 0.00031 -0.00002 -0.00197 -0.00200 2.03312 A36 2.09958 -0.00046 -0.00015 -0.00131 -0.00147 2.09811 A37 1.92859 0.00052 0.00001 0.00129 0.00131 1.92990 A38 1.91018 -0.00085 0.00026 0.00546 0.00572 1.91590 A39 1.97392 -0.00073 0.00006 0.00221 0.00227 1.97619 A40 1.92431 -0.00045 -0.00014 -0.00443 -0.00458 1.91974 A41 1.84271 -0.00085 -0.00009 -0.00074 -0.00085 1.84185 A42 1.88273 0.00240 -0.00012 -0.00436 -0.00450 1.87824 A43 1.90960 0.00081 0.00018 0.00700 0.00713 1.91672 A44 1.91408 0.00042 -0.00020 -0.00688 -0.00713 1.90694 A45 2.01007 -0.00264 0.00008 -0.00133 -0.00134 2.00873 A46 1.88385 -0.00032 -0.00009 -0.00244 -0.00249 1.88137 A47 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Maximum Force 0.003786 0.002500 NO RMS Force 0.000692 0.001667 YES Maximum Displacement 0.431634 0.010000 NO RMS Displacement 0.057980 0.006667 NO Predicted change in Energy=-1.683816D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 13:16:40 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.683096 -1.673810 2.227983 2 1 0 16.353424 -1.960274 1.474279 3 6 0 15.075467 -0.352671 2.128395 4 1 0 15.178976 0.156853 3.094138 5 6 0 15.736119 0.474403 1.006732 6 1 0 15.882011 -0.177102 0.134834 7 1 0 15.051256 1.276200 0.717564 8 6 0 17.117380 1.035367 1.341544 9 1 0 17.788916 0.228093 1.638118 10 1 0 17.553813 1.511296 0.458224 11 16 0 17.175247 2.260871 2.720479 12 6 0 16.059945 3.543694 2.053335 13 1 0 15.034646 3.166282 2.018487 14 1 0 16.115170 4.398615 2.730603 15 1 0 16.388405 3.858583 1.058378 16 6 0 13.555577 -0.382487 1.867515 17 8 0 12.876588 0.643344 1.895990 18 7 0 21.233122 10.693397 0.070832 19 1 0 21.044638 10.647475 -0.925934 20 6 0 21.062424 9.419932 0.768831 21 1 0 20.076875 9.369898 1.242337 22 6 0 21.229534 8.251836 -0.227145 23 1 0 22.245452 8.254923 -0.635987 24 1 0 21.084286 7.304670 0.300035 25 16 0 20.070908 8.268626 -1.645287 26 6 0 22.076357 9.210835 1.905540 27 8 0 21.741270 8.555124 2.896122 28 7 0 21.431066 9.437388 6.113822 29 1 0 20.465287 9.444191 5.809344 30 6 0 21.842706 8.364779 7.006327 31 1 0 22.074943 8.767100 7.998562 32 6 0 20.748210 7.290443 7.106475 33 1 0 20.579712 6.829350 6.128916 34 1 0 21.085764 6.515034 7.799896 35 16 0 19.143646 7.999573 7.667080 36 6 0 23.151651 7.705662 6.529198 37 8 0 24.017177 7.347424 7.334729 38 7 0 23.250385 7.505424 5.191867 39 1 0 22.596080 7.963684 4.553379 40 6 0 24.473391 6.965554 4.608221 41 1 0 24.881019 6.254336 5.333589 42 6 0 24.218565 6.267500 3.258410 43 1 0 23.889623 7.013583 2.532935 44 1 0 25.187441 5.901877 2.891618 45 6 0 23.219030 5.155530 3.294628 46 7 0 23.531128 3.849709 3.648468 47 1 0 24.440795 3.500596 3.911030 48 6 0 22.398496 3.100583 3.561250 49 1 0 22.352206 2.042817 3.771098 50 7 0 21.381228 3.848871 3.178016 51 6 0 21.876134 5.125644 3.011561 52 1 0 21.234694 5.941013 2.715333 53 6 0 25.456937 8.147822 4.462172 54 8 0 25.602299 8.775226 3.409943 55 26 0 19.477115 3.174892 2.892631 56 6 0 20.324441 -0.050766 3.705571 57 6 0 20.248275 2.545214 -0.366267 58 6 0 18.491535 6.358522 2.053117 59 6 0 18.896136 3.853043 6.180207 60 7 0 20.178094 1.575305 1.879026 61 6 0 20.389001 0.309664 2.358502 62 6 0 20.730519 -0.617165 1.271956 63 6 0 20.787607 0.142057 0.136982 64 6 0 20.415422 1.498085 0.527672 65 6 0 21.069793 -0.292790 -1.270136 66 6 0 20.797124 -2.112345 1.405787 67 6 0 19.379503 -2.733766 1.397018 68 6 0 18.610820 -2.550577 0.060289 69 8 0 19.278902 -2.570693 -0.994122 70 8 0 17.356063 -2.321270 0.146777 71 7 0 19.355295 4.249147 1.162245 72 6 0 19.743622 3.818010 -0.078058 73 6 0 19.548794 4.851833 -1.070035 74 6 0 19.019997 5.935798 -0.399220 75 6 0 18.924251 5.541305 1.003782 76 6 0 19.870491 4.707043 -2.529732 77 6 0 18.610593 7.269154 -0.941492 78 6 0 17.555378 7.214585 -2.054462 79 7 0 18.773367 4.785577 3.920890 80 6 0 18.442872 6.014964 3.403619 81 6 0 18.078506 6.935997 4.461500 82 6 0 18.186021 6.230284 5.640528 83 6 0 18.633013 4.888862 5.275897 84 6 0 17.730871 8.379933 4.240300 85 6 0 17.940635 6.674548 7.050560 86 6 0 16.526913 7.206920 7.327001 87 7 0 19.609119 2.119600 4.604820 88 6 0 19.338912 2.574914 5.869277 89 6 0 19.565159 1.524909 6.857461 90 6 0 19.967677 0.417390 6.165929 91 6 0 19.980776 0.809239 4.750072 92 6 0 19.354429 1.675648 8.333785 93 6 0 20.322480 -0.952749 6.655826 94 6 0 19.283538 -2.052958 6.299088 95 6 0 19.877142 -3.259504 5.487534 96 8 0 19.247215 -4.330888 5.621853 97 8 0 21.014390 -3.067780 4.960832 98 1 0 19.937501 2.508244 8.752711 99 1 0 18.300283 1.867769 8.579005 100 1 0 19.650452 0.764682 8.862870 101 1 0 18.518972 8.885828 3.665232 102 1 0 16.796417 8.498286 3.673476 103 1 0 17.620821 8.919542 5.183631 104 1 0 20.807813 4.157847 -2.677024 105 1 0 19.089871 4.148857 -3.066235 106 1 0 19.983994 5.680483 -3.014353 107 1 0 20.148032 -0.352816 -1.859813 108 1 0 21.764597 0.395527 -1.773144 109 1 0 21.489655 -1.299868 -1.286656 110 1 0 18.783071 -2.433231 7.197042 111 1 0 18.481921 -1.628411 5.678766 112 1 0 16.292084 8.085981 6.720824 113 1 0 15.798509 6.425613 7.083353 114 1 0 16.407854 7.473560 8.383667 115 1 0 17.910149 6.652928 -2.923055 116 1 0 16.662072 6.708581 -1.672425 117 1 0 17.271872 8.221706 -2.382210 118 1 0 19.481638 -3.811002 1.590935 119 1 0 18.794490 -2.334606 2.231219 120 1 0 21.260637 -1.279036 6.187709 121 1 0 20.493091 -0.921964 7.740036 122 1 0 21.353388 -2.530706 0.560797 123 1 0 21.294779 -2.411186 2.335392 124 1 0 18.728079 4.050620 7.233599 125 1 0 18.174152 7.367091 1.807940 126 1 0 20.482567 2.335498 -1.404916 127 1 0 20.565371 -1.081789 3.972184 128 1 0 18.105774 5.830884 7.723148 129 1 0 18.212622 7.889683 -0.135480 130 6 0 15.730370 -2.321268 3.438935 131 8 0 15.160233 -1.893820 4.443530 132 6 0 16.486588 -3.642755 3.420264 133 1 0 15.769756 -4.454157 3.605702 134 1 0 16.973538 -3.825118 2.459436 135 1 0 17.241667 -3.684895 4.212919 136 7 0 13.046353 -1.605262 1.569090 137 1 0 13.659507 -2.408073 1.600937 138 1 0 12.051153 -1.705804 1.444275 139 6 0 20.919963 11.874403 0.700144 140 8 0 20.745704 11.952867 1.909096 141 6 0 20.834340 13.096734 -0.205304 142 1 0 21.512725 13.866313 0.175433 143 1 0 21.080884 12.887700 -1.250827 144 1 0 19.818288 13.501409 -0.153185 145 7 0 23.323255 9.679111 1.691964 146 1 0 24.086796 9.445481 2.330656 147 1 0 23.515786 10.226544 0.866342 148 6 0 22.211325 10.547459 5.945291 149 8 0 23.343028 10.614985 6.422266 150 6 0 21.581911 11.668754 5.137449 151 1 0 21.145789 11.312506 4.199884 152 1 0 20.789038 12.154348 5.720929 153 1 0 22.351244 12.408804 4.911131 154 7 0 26.117869 8.453963 5.612270 155 1 0 25.700512 8.107271 6.478427 156 1 0 26.513872 9.386733 5.646749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332757 0.0151400 0.0136647 Leave Link 202 at Tue Apr 1 13:16:40 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18807.4167054343 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 13:16:40 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75512 LenP2D= 219573. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.38D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1316 1297 1304 1311 1316 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 13:16:43 2025, MaxMem= 4026531840 cpu: 60.9 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 13:16:44 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.007300 -0.036073 0.019111 Rot= 1.000000 0.000036 -0.000135 -0.000468 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98824048841 Leave Link 401 at Tue Apr 1 13:16:54 2025, MaxMem= 4026531840 cpu: 186.5 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.82746435537 DIIS: error= 4.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.82746435537 IErMin= 1 ErrMin= 4.79D-03 ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-02 BMatP= 2.63D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.826 Goal= None Shift= 0.000 GapD= 0.826 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.30D-04 MaxDP=2.87D-02 OVMax= 3.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.30D-04 CP: 1.00D+00 E= -5072.87191787167 Delta-E= -0.044453516301 Rises=F Damp=F DIIS: error= 8.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87191787167 IErMin= 2 ErrMin= 8.69D-04 ErrMax= 8.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-04 BMatP= 2.63D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.69D-03 Coeff-Com: -0.314D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.312D-01 0.103D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=1.02D-02 DE=-4.45D-02 OVMax= 1.21D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.13D-05 CP: 9.99D-01 1.03D+00 E= -5072.87083345994 Delta-E= 0.001084411735 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87191787167 IErMin= 2 ErrMin= 8.69D-04 ErrMax= 2.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-03 BMatP= 8.50D-04 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 Coeff-Com: -0.490D-01 0.686D+00 0.363D+00 Coeff-En: 0.000D+00 0.683D+00 0.317D+00 Coeff: -0.845D-02 0.683D+00 0.325D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=7.54D-03 DE= 1.08D-03 OVMax= 9.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 1.06D+00 4.28D-01 E= -5072.87288719186 Delta-E= -0.002053731921 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87288719186 IErMin= 4 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-05 BMatP= 8.50D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: -0.223D-01 0.262D+00 0.159D+00 0.602D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D-01 0.261D+00 0.159D+00 0.603D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.41D-03 DE=-2.05D-03 OVMax= 4.47D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.47D-06 CP: 1.00D+00 1.06D+00 4.57D-01 6.28D-01 E= -5072.87290035839 Delta-E= -0.000013166533 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87290035839 IErMin= 5 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 4.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.844D-02 0.841D-01 0.601D-01 0.457D+00 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.438D+00 0.562D+00 Coeff: -0.842D-02 0.839D-01 0.600D-01 0.457D+00 0.408D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=6.69D-04 DE=-1.32D-05 OVMax= 3.33D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.82D-06 CP: 1.00D+00 1.07D+00 4.43D-01 7.96D-01 4.38D-01 E= -5072.87293091245 Delta-E= -0.000030554060 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87293091245 IErMin= 6 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-06 BMatP= 3.71D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.359D-02 0.295D-01 0.253D-01 0.283D+00 0.336D+00 0.330D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.192D+00 0.808D+00 Coeff: -0.359D-02 0.294D-01 0.253D-01 0.282D+00 0.336D+00 0.331D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=6.48D-04 DE=-3.06D-05 OVMax= 1.25D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 9.99D-01 1.07D+00 4.47D-01 8.06D-01 5.40D-01 CP: 5.42D-01 E= -5072.87293686542 Delta-E= -0.000005952967 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87293686542 IErMin= 7 ErrMin= 7.70D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 9.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-03 0.522D-03 0.471D-02 0.125D+00 0.192D+00 0.319D+00 Coeff-Com: 0.359D+00 Coeff: -0.749D-03 0.522D-03 0.471D-02 0.125D+00 0.192D+00 0.319D+00 Coeff: 0.359D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=2.99D-04 DE=-5.95D-06 OVMax= 6.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.07D+00 4.52D-01 8.02D-01 6.03D-01 CP: 5.69D-01 5.03D-01 E= -5072.87293865244 Delta-E= -0.000001787026 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87293865244 IErMin= 8 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.886D-02-0.351D-02 0.256D-01 0.697D-01 0.185D+00 Coeff-Com: 0.315D+00 0.417D+00 Coeff: 0.408D-03-0.886D-02-0.351D-02 0.256D-01 0.697D-01 0.185D+00 Coeff: 0.315D+00 0.417D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=1.41D-04 DE=-1.79D-06 OVMax= 3.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.43D-07 CP: 9.99D-01 1.07D+00 4.52D-01 8.16D-01 5.83D-01 CP: 6.49D-01 6.28D-01 6.10D-01 E= -5072.87293932499 Delta-E= -0.000000672546 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87293932499 IErMin= 9 ErrMin= 7.00D-06 ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 6.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.612D-02-0.322D-02-0.597D-02 0.967D-02 0.603D-01 Coeff-Com: 0.133D+00 0.270D+00 0.542D+00 Coeff: 0.412D-03-0.612D-02-0.322D-02-0.597D-02 0.967D-02 0.603D-01 Coeff: 0.133D+00 0.270D+00 0.542D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=9.26D-05 DE=-6.73D-07 OVMax= 1.73D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 9.99D-01 1.07D+00 4.52D-01 8.17D-01 5.95D-01 CP: 6.63D-01 6.92D-01 8.26D-01 1.01D+00 E= -5072.87293945702 Delta-E= -0.000000132030 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87293945702 IErMin=10 ErrMin= 4.16D-06 ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 5.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.137D-02-0.106D-02-0.112D-01-0.140D-01-0.137D-01 Coeff-Com: -0.400D-02 0.576D-01 0.350D+00 0.638D+00 Coeff: 0.147D-03-0.137D-02-0.106D-02-0.112D-01-0.140D-01-0.137D-01 Coeff: -0.400D-02 0.576D-01 0.350D+00 0.638D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=9.41D-05 DE=-1.32D-07 OVMax= 1.54D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 9.99D-01 1.07D+00 4.52D-01 8.18D-01 6.00D-01 CP: 6.86D-01 7.28D-01 9.34D-01 1.43D+00 1.04D+00 E= -5072.87293953513 Delta-E= -0.000000078107 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87293953513 IErMin=11 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.286D-02 0.119D-02-0.572D-02-0.183D-01-0.512D-01 Coeff-Com: -0.903D-01-0.125D+00-0.427D-01 0.570D+00 0.759D+00 Coeff: -0.137D-03 0.286D-02 0.119D-02-0.572D-02-0.183D-01-0.512D-01 Coeff: -0.903D-01-0.125D+00-0.427D-01 0.570D+00 0.759D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=1.21D-04 DE=-7.81D-08 OVMax= 1.93D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 9.99D-01 1.07D+00 4.52D-01 8.20D-01 6.05D-01 CP: 7.05D-01 7.90D-01 1.11D+00 1.83D+00 1.69D+00 CP: 1.02D+00 E= -5072.87293959869 Delta-E= -0.000000063566 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87293959869 IErMin=12 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.287D-02 0.141D-02 0.399D-03-0.798D-02-0.329D-01 Coeff-Com: -0.663D-01-0.120D+00-0.190D+00 0.145D+00 0.577D+00 0.691D+00 Coeff: -0.174D-03 0.287D-02 0.141D-02 0.399D-03-0.798D-02-0.329D-01 Coeff: -0.663D-01-0.120D+00-0.190D+00 0.145D+00 0.577D+00 0.691D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=8.30D-05 DE=-6.36D-08 OVMax= 1.39D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.88D-08 CP: 9.99D-01 1.07D+00 4.53D-01 8.21D-01 6.09D-01 CP: 7.16D-01 8.25D-01 1.22D+00 2.13D+00 2.06D+00 CP: 1.56D+00 8.40D-01 E= -5072.87293962286 Delta-E= -0.000000024171 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87293962286 IErMin=13 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 4.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-04 0.139D-02 0.761D-03 0.238D-02-0.149D-03-0.941D-02 Coeff-Com: -0.244D-01-0.587D-01-0.149D+00-0.795D-01 0.228D+00 0.592D+00 Coeff-Com: 0.497D+00 Coeff: -0.977D-04 0.139D-02 0.761D-03 0.238D-02-0.149D-03-0.941D-02 Coeff: -0.244D-01-0.587D-01-0.149D+00-0.795D-01 0.228D+00 0.592D+00 Coeff: 0.497D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=3.78D-05 DE=-2.42D-08 OVMax= 6.72D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 9.99D-01 1.07D+00 4.53D-01 8.22D-01 6.10D-01 CP: 7.23D-01 8.40D-01 1.26D+00 2.27D+00 2.23D+00 CP: 1.70D+00 1.23D+00 5.32D-01 E= -5072.87293962695 Delta-E= -0.000000004085 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87293962695 IErMin=14 ErrMin= 6.11D-07 ErrMax= 6.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04-0.111D-04 0.517D-04 0.157D-02 0.272D-02 0.478D-02 Coeff-Com: 0.557D-02-0.160D-02-0.458D-01-0.116D+00-0.343D-01 0.204D+00 Coeff-Com: 0.390D+00 0.588D+00 Coeff: -0.102D-04-0.111D-04 0.517D-04 0.157D-02 0.272D-02 0.478D-02 Coeff: 0.557D-02-0.160D-02-0.458D-01-0.116D+00-0.343D-01 0.204D+00 Coeff: 0.390D+00 0.588D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=1.88D-05 DE=-4.09D-09 OVMax= 3.31D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 9.99D-01 1.07D+00 4.53D-01 8.22D-01 6.10D-01 CP: 7.26D-01 8.48D-01 1.29D+00 2.33D+00 2.32D+00 CP: 1.82D+00 1.30D+00 8.02D-01 7.08D-01 E= -5072.87293962917 Delta-E= -0.000000002223 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87293962917 IErMin=15 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 5.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-05-0.180D-03-0.606D-04 0.737D-03 0.182D-02 0.430D-02 Coeff-Com: 0.678D-02 0.619D-02-0.116D-01-0.660D-01-0.509D-01 0.600D-01 Coeff-Com: 0.194D+00 0.390D+00 0.465D+00 Coeff: 0.498D-05-0.180D-03-0.606D-04 0.737D-03 0.182D-02 0.430D-02 Coeff: 0.678D-02 0.619D-02-0.116D-01-0.660D-01-0.509D-01 0.600D-01 Coeff: 0.194D+00 0.390D+00 0.465D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=3.52D-06 DE=-2.22D-09 OVMax= 6.81D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 9.13D-09 CP: 9.99D-01 1.07D+00 4.53D-01 8.22D-01 6.10D-01 CP: 7.26D-01 8.49D-01 1.29D+00 2.34D+00 2.34D+00 CP: 1.84D+00 1.34D+00 8.06D-01 8.37D-01 8.63D-01 E= -5072.87293963025 Delta-E= -0.000000001077 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87293963025 IErMin=16 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 9.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-05-0.102D-03-0.470D-04 0.688D-04 0.421D-03 0.134D-02 Coeff-Com: 0.266D-02 0.387D-02 0.442D-02-0.107D-01-0.211D-01-0.149D-01 Coeff-Com: 0.179D-01 0.875D-01 0.269D+00 0.660D+00 Coeff: 0.526D-05-0.102D-03-0.470D-04 0.688D-04 0.421D-03 0.134D-02 Coeff: 0.266D-02 0.387D-02 0.442D-02-0.107D-01-0.211D-01-0.149D-01 Coeff: 0.179D-01 0.875D-01 0.269D+00 0.660D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=2.06D-06 DE=-1.08D-09 OVMax= 4.27D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.59D-09 CP: 9.99D-01 1.07D+00 4.53D-01 8.22D-01 6.10D-01 CP: 7.26D-01 8.50D-01 1.29D+00 2.34D+00 2.34D+00 CP: 1.84D+00 1.35D+00 8.36D-01 8.97D-01 1.12D+00 CP: 1.16D+00 E= -5072.87293963087 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.87293963087 IErMin=17 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.761D-06 0.201D-04-0.137D-06-0.261D-03-0.516D-03-0.103D-02 Coeff-Com: -0.128D-02-0.429D-03 0.716D-02 0.210D-01 0.938D-02-0.327D-01 Coeff-Com: -0.695D-01-0.111D+00-0.434D-01 0.368D+00 0.855D+00 Coeff: 0.761D-06 0.201D-04-0.137D-06-0.261D-03-0.516D-03-0.103D-02 Coeff: -0.128D-02-0.429D-03 0.716D-02 0.210D-01 0.938D-02-0.327D-01 Coeff: -0.695D-01-0.111D+00-0.434D-01 0.368D+00 0.855D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=2.48D-06 DE=-6.26D-10 OVMax= 5.74D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.80D-09 CP: 9.99D-01 1.07D+00 4.53D-01 8.22D-01 6.10D-01 CP: 7.26D-01 8.50D-01 1.29D+00 2.35D+00 2.35D+00 CP: 1.85D+00 1.36D+00 8.55D-01 9.69D-01 1.36D+00 CP: 1.65D+00 1.37D+00 E= -5072.87293962942 Delta-E= 0.000000001455 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.87293963087 IErMin=18 ErrMin= 7.83D-08 ErrMax= 7.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 5.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-05 0.578D-04 0.206D-04-0.201D-03-0.519D-03-0.125D-02 Coeff-Com: -0.207D-02-0.200D-02 0.238D-02 0.183D-01 0.155D-01-0.134D-01 Coeff-Com: -0.518D-01-0.111D+00-0.151D+00-0.801D-01 0.540D+00 0.837D+00 Coeff: -0.177D-05 0.578D-04 0.206D-04-0.201D-03-0.519D-03-0.125D-02 Coeff: -0.207D-02-0.200D-02 0.238D-02 0.183D-01 0.155D-01-0.134D-01 Coeff: -0.518D-01-0.111D+00-0.151D+00-0.801D-01 0.540D+00 0.837D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=2.22D-06 DE= 1.46D-09 OVMax= 4.96D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.75D-09 CP: 9.99D-01 1.07D+00 4.53D-01 8.22D-01 6.10D-01 CP: 7.26D-01 8.50D-01 1.29D+00 2.35D+00 2.35D+00 CP: 1.86D+00 1.37D+00 8.70D-01 1.02D+00 1.56D+00 CP: 2.07D+00 1.89D+00 1.17D+00 E= -5072.87293962975 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -5072.87293963087 IErMin=19 ErrMin= 3.09D-08 ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-13 BMatP= 2.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05 0.313D-04 0.133D-04-0.540D-04-0.185D-03-0.506D-03 Coeff-Com: -0.970D-03-0.116D-02-0.560D-03 0.560D-02 0.723D-02 0.124D-02 Coeff-Com: -0.130D-01-0.397D-01-0.857D-01-0.167D+00 0.968D-01 0.553D+00 Coeff-Com: 0.645D+00 Coeff: -0.135D-05 0.313D-04 0.133D-04-0.540D-04-0.185D-03-0.506D-03 Coeff: -0.970D-03-0.116D-02-0.560D-03 0.560D-02 0.723D-02 0.124D-02 Coeff: -0.130D-01-0.397D-01-0.857D-01-0.167D+00 0.968D-01 0.553D+00 Coeff: 0.645D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=1.05D-06 DE=-3.35D-10 OVMax= 2.21D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 8.42D-10 CP: 9.99D-01 1.07D+00 4.53D-01 8.22D-01 6.10D-01 CP: 7.26D-01 8.50D-01 1.29D+00 2.35D+00 2.35D+00 CP: 1.86D+00 1.37D+00 8.76D-01 1.04D+00 1.65D+00 CP: 2.22D+00 2.16D+00 1.45D+00 8.62D-01 E= -5072.87293962976 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -5072.87293963087 IErMin=20 ErrMin= 1.06D-08 ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 7.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-06 0.567D-05 0.325D-05 0.103D-04 0.290D-05-0.229D-04 Coeff-Com: -0.115D-03-0.219D-03-0.794D-03-0.718D-03 0.759D-03 0.348D-02 Coeff-Com: 0.381D-02 0.101D-02-0.158D-01-0.781D-01-0.633D-01 0.135D+00 Coeff-Com: 0.371D+00 0.644D+00 Coeff: -0.409D-06 0.567D-05 0.325D-05 0.103D-04 0.290D-05-0.229D-04 Coeff: -0.115D-03-0.219D-03-0.794D-03-0.718D-03 0.759D-03 0.348D-02 Coeff: 0.381D-02 0.101D-02-0.158D-01-0.781D-01-0.633D-01 0.135D+00 Coeff: 0.371D+00 0.644D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.96D-10 MaxDP=3.60D-07 DE=-1.09D-11 OVMax= 7.08D-07 SCF Done: E(RB3LYP) = -5072.87293963 A.U. after 20 cycles NFock= 20 Conv=0.10D-08 -V/T= 2.0158 KE= 4.994050236742D+03 PE=-4.959916460632D+04 EE= 2.072482472451D+04 Leave Link 502 at Tue Apr 1 13:24:46 2025, MaxMem= 4026531840 cpu: 8467.8 elap: 471.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 13:24:46 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75512 LenP2D= 219573. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 13:24:46 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 13:24:46 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 13:26:06 2025, MaxMem= 4026531840 cpu: 1426.5 elap: 79.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.11059365D+01 9.88551887D-01-1.36183909D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001106201 0.002409192 0.000214113 2 1 0.000000263 -0.001369013 -0.000085093 3 6 -0.000384355 -0.001699791 0.000092773 4 1 -0.000030454 0.000453134 -0.000316470 5 6 0.001076460 -0.000975731 -0.000058217 6 1 -0.000547244 -0.000095485 -0.000030133 7 1 -0.000319166 0.000321000 -0.000004449 8 6 0.000286218 0.000723439 -0.000054352 9 1 -0.000045344 0.000258488 0.000484672 10 1 0.000051161 0.000120923 0.000184014 11 16 0.000446335 0.000074633 -0.000446799 12 6 0.000209577 -0.000253396 -0.000537901 13 1 -0.000206036 -0.000008975 0.000078810 14 1 0.000277677 -0.000434728 0.000126908 15 1 -0.000145675 0.000007811 -0.000009363 16 6 0.000454968 0.000779740 0.000620828 17 8 -0.000461851 -0.000560886 -0.000074537 18 7 -0.000045848 -0.000533323 -0.000354970 19 1 -0.000113425 -0.000269356 -0.000020513 20 6 0.000009401 -0.000115950 -0.000037085 21 1 -0.000018109 -0.000004319 -0.000165985 22 6 -0.001381829 -0.000787608 0.000474375 23 1 -0.000262134 0.000355525 -0.000545723 24 1 0.000515518 -0.000291912 0.000405805 25 16 0.000121439 0.000634022 -0.000723447 26 6 -0.000069776 0.000230700 0.000582877 27 8 0.000378781 0.001152789 -0.000114601 28 7 -0.000101996 0.000095908 0.000684253 29 1 0.000022298 -0.000093390 -0.000398366 30 6 0.000060720 0.000488925 -0.000131561 31 1 0.000120295 0.000074099 0.000016731 32 6 -0.000156869 -0.000161702 0.000187933 33 1 0.000101866 -0.000112866 -0.000064612 34 1 -0.000157453 0.000020227 0.000027080 35 16 -0.000084710 -0.000220605 -0.000425805 36 6 0.000060814 -0.000092372 -0.000713712 37 8 -0.000192844 -0.000134901 0.000742592 38 7 -0.000164196 0.000242953 0.000002534 39 1 -0.000095479 -0.000817985 -0.000337666 40 6 0.000246988 -0.000176468 0.000087910 41 1 -0.000224593 0.000258124 0.000087899 42 6 0.000498992 -0.000109001 -0.000322710 43 1 -0.000166868 -0.000078944 0.000242730 44 1 0.000040432 -0.000042294 -0.000083382 45 6 -0.000094432 0.000072957 0.000187479 46 7 0.000383519 -0.000315220 0.000239443 47 1 -0.000125228 0.000013919 -0.000077869 48 6 -0.000530370 -0.000131495 -0.000057899 49 1 -0.000067188 -0.000139630 -0.000024923 50 7 0.000402362 0.000166617 -0.000126284 51 6 -0.000663328 -0.000172271 -0.000137118 52 1 0.000232928 -0.000008572 0.000040512 53 6 -0.000072191 -0.000071222 0.000702206 54 8 -0.000022421 0.000735313 -0.000190983 55 26 0.000510048 -0.000355986 0.000871552 56 6 -0.000287134 -0.000246729 0.000807762 57 6 0.000287743 -0.000795091 -0.000148215 58 6 -0.000201855 -0.000199574 -0.001479704 59 6 -0.000051985 0.000260468 -0.000570033 60 7 -0.000626549 0.000083378 -0.000978312 61 6 0.000967065 -0.001255502 0.000322160 62 6 -0.000224713 0.000787775 0.001530532 63 6 -0.000432787 -0.000016233 -0.001260346 64 6 0.000380158 0.000581120 -0.000004373 65 6 0.000855732 0.000779281 -0.000581479 66 6 -0.000829995 0.000152372 -0.000886746 67 6 0.000029847 -0.004311735 -0.000022527 68 6 -0.000061713 0.014891533 0.000197282 69 8 0.000119461 -0.007095444 -0.001592172 70 8 -0.001471155 -0.004365643 0.001165977 71 7 -0.000440151 0.001080415 -0.000419729 72 6 0.000295422 -0.000122156 -0.000702036 73 6 -0.000395406 -0.000649396 0.000619761 74 6 0.000228548 0.001278086 0.001361632 75 6 -0.000165428 0.000564816 0.000679619 76 6 0.000194598 -0.000243796 -0.000125587 77 6 0.000379237 -0.000566892 0.001028374 78 6 0.000232096 0.000043078 -0.000427282 79 7 -0.000486387 0.000255739 0.000986186 80 6 0.000772739 0.000796953 0.000301650 81 6 -0.000134031 -0.000878831 -0.000457934 82 6 0.000442203 -0.000869533 0.000177604 83 6 -0.000162762 -0.000088483 0.000061387 84 6 0.000207444 0.000165765 -0.000440520 85 6 0.000259830 0.000068547 0.000328708 86 6 -0.000137866 -0.000094742 -0.000288272 87 7 -0.000069956 -0.000422478 -0.000059228 88 6 -0.000321042 -0.000220921 0.000397479 89 6 0.000405611 0.000029138 -0.001358984 90 6 0.000266084 -0.001038739 -0.000872970 91 6 0.000349763 0.000604935 0.000899171 92 6 0.000054189 0.000050440 0.000148546 93 6 -0.000221995 -0.000359854 -0.001461160 94 6 -0.005959894 0.005719020 -0.006718953 95 6 0.020763165 -0.005985110 0.028550976 96 8 -0.008136353 -0.001539956 -0.011381182 97 8 -0.006094990 0.002521341 -0.011017010 98 1 0.000095977 0.000148420 0.000214320 99 1 -0.000079695 0.000035179 0.000012964 100 1 -0.000033633 0.000005981 0.000039007 101 1 -0.000107256 0.000079118 -0.000133353 102 1 -0.000131233 0.000139257 0.000047844 103 1 -0.000016166 0.000137790 0.000253312 104 1 -0.000074811 -0.000072002 0.000051655 105 1 -0.000006624 0.000014400 -0.000220574 106 1 0.000153264 0.000070873 -0.000096714 107 1 0.000459695 -0.000336901 0.000534190 108 1 0.000504013 0.000723825 0.000218645 109 1 -0.000337052 0.000590561 -0.000165233 110 1 0.001313844 -0.001530906 -0.000894419 111 1 -0.001071991 0.001761868 0.001594282 112 1 0.000084162 0.000128746 -0.000036146 113 1 0.000122122 -0.000012205 0.000075719 114 1 -0.000162658 0.000124411 0.000296200 115 1 -0.000116532 0.000223755 0.000052556 116 1 0.000107407 0.000121479 0.000146199 117 1 -0.000224142 0.000265891 -0.000263418 118 1 0.000590075 -0.000222749 0.000612390 119 1 0.000435032 0.000460700 -0.000480673 120 1 -0.000324857 -0.000524164 0.000091234 121 1 -0.000706676 0.000145097 0.000198310 122 1 0.000067194 -0.000076610 0.000319672 123 1 0.000169834 0.000210300 0.000461299 124 1 -0.000054136 0.000007823 0.000054697 125 1 0.000173767 0.000176720 -0.000226498 126 1 0.000067839 -0.000199945 0.000145572 127 1 0.000225620 0.000639741 0.000063700 128 1 -0.000126656 -0.000018253 -0.000203145 129 1 -0.000112424 -0.000199451 0.000163391 130 6 0.000471291 0.000041236 -0.000067677 131 8 -0.000927745 -0.000546327 -0.000171686 132 6 -0.001280360 -0.000671543 -0.001332596 133 1 0.000260493 0.000365913 0.001356321 134 1 -0.000900039 0.000188451 -0.000353736 135 1 -0.000158669 -0.000196907 0.001504671 136 7 0.000316981 0.000246273 -0.000871683 137 1 -0.000266948 -0.000278079 0.000557630 138 1 -0.000093002 -0.000358674 0.000045860 139 6 0.000192741 0.000076366 -0.000112378 140 8 -0.000203484 0.000173691 -0.000254130 141 6 0.000037742 -0.000167767 0.000172504 142 1 -0.000047977 0.000045252 0.000027989 143 1 0.000072490 -0.000058215 0.000022708 144 1 -0.000034339 0.000059066 -0.000042198 145 7 0.000283096 -0.000633117 0.000202712 146 1 0.000076361 0.000037312 0.000026025 147 1 -0.000006909 0.000218597 0.000123603 148 6 -0.000027336 0.000036072 -0.000114436 149 8 0.000317699 0.000076445 -0.000196649 150 6 0.000071132 -0.000012542 0.000403546 151 1 0.000051811 0.000008156 0.000052645 152 1 -0.000204490 -0.000162004 -0.000137437 153 1 0.000044465 0.000152026 0.000135217 154 7 -0.000686635 0.000628337 -0.000164727 155 1 0.000375157 -0.000226907 -0.000667581 156 1 0.000142532 -0.000462263 -0.000095056 ------------------------------------------------------------------- Cartesian Forces: Max 0.028550976 RMS 0.002158411 Leave Link 716 at Tue Apr 1 13:26:06 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009986229 RMS 0.001309864 Search for a local minimum. Step number 13 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13099D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 13 12 DE= 3.27D-03 DEPred=-1.68D-03 R=-1.94D+00 Trust test=-1.94D+00 RLast= 5.91D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00228 0.00230 0.00231 0.00232 Eigenvalues --- 0.00233 0.00234 0.00242 0.00246 0.00259 Eigenvalues --- 0.00267 0.00268 0.00284 0.00292 0.00321 Eigenvalues --- 0.00327 0.00346 0.00390 0.00432 0.00469 Eigenvalues --- 0.00534 0.00539 0.00606 0.00751 0.00771 Eigenvalues --- 0.00776 0.00783 0.00794 0.00841 0.00896 Eigenvalues --- 0.00937 0.00950 0.00979 0.01041 0.01064 Eigenvalues --- 0.01086 0.01108 0.01118 0.01125 0.01170 Eigenvalues --- 0.01184 0.01230 0.01254 0.01285 0.01334 Eigenvalues --- 0.01367 0.01405 0.01406 0.01422 0.01443 Eigenvalues --- 0.01467 0.01513 0.01535 0.01562 0.01579 Eigenvalues --- 0.01608 0.01617 0.01658 0.01665 0.01683 Eigenvalues --- 0.01761 0.01832 0.01865 0.01902 0.01932 Eigenvalues --- 0.01942 0.01955 0.01974 0.01993 0.02004 Eigenvalues --- 0.02014 0.02029 0.02032 0.02051 0.02063 Eigenvalues --- 0.02078 0.02101 0.02125 0.02153 0.02167 Eigenvalues --- 0.02193 0.02216 0.02243 0.02259 0.02291 Eigenvalues --- 0.02317 0.02382 0.02426 0.02445 0.02495 Eigenvalues --- 0.02808 0.02954 0.03029 0.03298 0.03421 Eigenvalues --- 0.03527 0.03652 0.03713 0.03804 0.03900 Eigenvalues --- 0.04033 0.04115 0.04195 0.04257 0.04290 Eigenvalues --- 0.04338 0.04435 0.04592 0.04711 0.04734 Eigenvalues --- 0.04882 0.04940 0.05009 0.05051 0.05105 Eigenvalues --- 0.05179 0.05202 0.05286 0.05348 0.05353 Eigenvalues --- 0.05370 0.05398 0.05436 0.05488 0.05667 Eigenvalues --- 0.05673 0.05689 0.05707 0.05784 0.05992 Eigenvalues --- 0.06217 0.06251 0.06295 0.06461 0.06478 Eigenvalues --- 0.06703 0.06803 0.06860 0.07026 0.07035 Eigenvalues --- 0.07052 0.07064 0.07080 0.07089 0.07127 Eigenvalues --- 0.07192 0.07197 0.07225 0.07235 0.07339 Eigenvalues --- 0.07417 0.07506 0.07542 0.07565 0.07938 Eigenvalues --- 0.07964 0.08516 0.08684 0.08946 0.09037 Eigenvalues --- 0.09528 0.09546 0.09658 0.09745 0.09849 Eigenvalues --- 0.10037 0.10686 0.11166 0.11210 0.11414 Eigenvalues --- 0.11673 0.11988 0.12280 0.12398 0.12764 Eigenvalues --- 0.12869 0.12951 0.13024 0.13141 0.13251 Eigenvalues --- 0.13482 0.13891 0.14322 0.14675 0.14837 Eigenvalues --- 0.15241 0.15578 0.15635 0.15658 0.15894 Eigenvalues --- 0.15956 0.15978 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16011 0.16029 0.16040 Eigenvalues --- 0.16069 0.16133 0.16507 0.16846 0.17144 Eigenvalues --- 0.17242 0.17376 0.17613 0.18045 0.18248 Eigenvalues --- 0.18709 0.18939 0.19020 0.19297 0.19494 Eigenvalues --- 0.19558 0.19893 0.20208 0.20499 0.20783 Eigenvalues --- 0.20984 0.21389 0.21602 0.22022 0.22151 Eigenvalues --- 0.22408 0.22443 0.22613 0.22793 0.22869 Eigenvalues --- 0.22939 0.23207 0.23421 0.23502 0.23583 Eigenvalues --- 0.23696 0.23735 0.23758 0.23829 0.23933 Eigenvalues --- 0.24073 0.24233 0.24390 0.24474 0.24672 Eigenvalues --- 0.24701 0.24792 0.24826 0.24864 0.24913 Eigenvalues --- 0.24919 0.24923 0.24940 0.24951 0.24962 Eigenvalues --- 0.24969 0.24978 0.24984 0.24989 0.24989 Eigenvalues --- 0.24990 0.24993 0.24994 0.24996 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25047 Eigenvalues --- 0.26003 0.26348 0.26997 0.27499 0.27801 Eigenvalues --- 0.27934 0.28038 0.28208 0.28308 0.28329 Eigenvalues --- 0.28456 0.28644 0.28667 0.28721 0.28896 Eigenvalues --- 0.29457 0.29727 0.30238 0.30574 0.30686 Eigenvalues --- 0.30987 0.31420 0.31639 0.31890 0.32204 Eigenvalues --- 0.32419 0.32450 0.32516 0.32616 0.32728 Eigenvalues --- 0.32974 0.33417 0.33553 0.33788 0.33867 Eigenvalues --- 0.33892 0.33910 0.33926 0.33935 0.33938 Eigenvalues --- 0.33957 0.33965 0.33967 0.33972 0.33991 Eigenvalues --- 0.34035 0.34047 0.34130 0.34142 0.34170 Eigenvalues --- 0.34177 0.34185 0.34208 0.34218 0.34228 Eigenvalues --- 0.34239 0.34259 0.34266 0.34278 0.34308 Eigenvalues --- 0.34326 0.34336 0.34338 0.34346 0.34360 Eigenvalues --- 0.34366 0.34373 0.34381 0.34407 0.34413 Eigenvalues --- 0.34424 0.34427 0.34430 0.34449 0.34454 Eigenvalues --- 0.34482 0.34506 0.34522 0.34548 0.34568 Eigenvalues --- 0.34597 0.34618 0.34649 0.34654 0.34673 Eigenvalues --- 0.34698 0.34708 0.34734 0.34802 0.34933 Eigenvalues --- 0.35465 0.35547 0.35591 0.35652 0.35687 Eigenvalues --- 0.36134 0.36200 0.36324 0.36816 0.37105 Eigenvalues --- 0.37343 0.37446 0.37685 0.38196 0.38537 Eigenvalues --- 0.39290 0.39583 0.40335 0.41697 0.42137 Eigenvalues --- 0.42288 0.42432 0.43541 0.43938 0.44602 Eigenvalues --- 0.44715 0.44812 0.45254 0.45375 0.45468 Eigenvalues --- 0.45527 0.45942 0.45997 0.46040 0.46080 Eigenvalues --- 0.46516 0.47330 0.47659 0.48501 0.48619 Eigenvalues --- 0.48811 0.48950 0.49050 0.49269 0.49358 Eigenvalues --- 0.50078 0.51223 0.51366 0.52025 0.52141 Eigenvalues --- 0.52292 0.53263 0.54035 0.54322 0.56325 Eigenvalues --- 0.56982 0.58668 0.76528 0.81857 0.82769 Eigenvalues --- 0.84820 0.88030 0.89510 0.90643 0.91290 Eigenvalues --- 0.91584 0.92241 0.92935 1.17947 1.39768 Eigenvalues --- 4.41430 32.85881 RFO step: Lambda=-2.81218867D-03 EMin= 1.55820911D-03 Quartic linear search produced a step of -0.79234. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.03877155 RMS(Int)= 0.00078981 Iteration 2 RMS(Cart)= 0.00103224 RMS(Int)= 0.00007148 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00007141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007141 ITry= 1 IFail=0 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98148 0.00044 0.00012 0.00152 0.00164 1.98312 R2 2.75443 -0.00072 0.00120 -0.00281 -0.00160 2.75282 R3 2.59646 0.00112 0.00269 -0.00256 0.00013 2.59659 R4 2.07267 -0.00007 0.00121 -0.00095 0.00026 2.07293 R5 2.91450 0.00226 -0.00023 0.00011 -0.00012 2.91438 R6 2.91472 0.00001 -0.00043 0.00028 -0.00015 2.91457 R7 2.07522 0.00001 0.00009 -0.00005 0.00004 2.07526 R8 2.06623 0.00044 0.00089 -0.00026 0.00062 2.06686 R9 2.88743 0.00201 0.00048 0.00101 0.00149 2.88892 R10 2.06198 -0.00009 -0.00009 -0.00003 -0.00012 2.06186 R11 2.06771 -0.00008 -0.00035 0.00008 -0.00027 2.06744 R12 3.48790 -0.00062 -0.00243 0.00170 -0.00073 3.48717 R13 3.45081 -0.00044 -0.00079 0.00009 -0.00070 3.45012 R14 4.69157 0.00123 -0.00563 0.00537 -0.00026 4.69131 R15 2.06568 0.00019 0.00051 -0.00017 0.00034 2.06602 R16 2.06373 -0.00025 0.00006 -0.00021 -0.00015 2.06357 R17 2.06748 -0.00003 0.00022 -0.00021 0.00001 2.06750 R18 2.32533 -0.00021 0.00039 0.00001 0.00040 2.32573 R19 2.56582 0.00043 0.00057 -0.00015 0.00041 2.56623 R20 1.91896 0.00005 -0.00055 0.00050 -0.00004 1.91892 R21 2.76317 -0.00034 -0.00013 -0.00033 -0.00046 2.76272 R22 2.59717 0.00002 -0.00115 0.00097 -0.00019 2.59699 R23 2.06838 -0.00006 -0.00056 0.00038 -0.00018 2.06820 R24 2.91799 0.00014 -0.00011 -0.00025 -0.00036 2.91762 R25 2.90544 0.00091 0.00107 -0.00021 0.00086 2.90630 R26 2.06944 -0.00004 0.00103 -0.00085 0.00018 2.06963 R27 2.06676 0.00038 -0.00015 0.00065 0.00050 2.06726 R28 3.46074 -0.00008 -0.00128 0.00038 -0.00090 3.45984 R29 3.59882 -0.00019 -0.01117 0.00752 -0.00365 3.59517 R30 2.33249 -0.00081 -0.00141 0.00038 -0.00103 2.33145 R31 2.54914 0.00014 0.00103 -0.00061 0.00042 2.54956 R32 1.91365 0.00010 0.00095 -0.00059 0.00036 1.91401 R33 2.74921 -0.00024 0.00044 -0.00002 0.00043 2.74964 R34 2.58379 0.00021 0.00016 -0.00050 -0.00034 2.58345 R35 2.07037 0.00007 0.00046 -0.00029 0.00017 2.07054 R36 2.90437 0.00014 0.00144 -0.00095 0.00049 2.90486 R37 2.91252 -0.00000 -0.00072 0.00118 0.00046 2.91298 R38 2.06717 0.00009 -0.00015 0.00020 0.00005 2.06722 R39 2.06667 -0.00005 0.00001 -0.00009 -0.00007 2.06659 R40 3.48026 -0.00021 0.00008 -0.00048 -0.00041 3.47986 R41 3.57704 -0.00050 -0.00357 0.00243 -0.00114 3.57590 R42 2.33467 0.00039 -0.00031 0.00040 0.00008 2.33476 R43 2.56216 0.00044 0.00165 -0.00121 0.00044 2.56260 R44 1.93250 -0.00009 0.00014 -0.00047 -0.00033 1.93217 R45 2.75657 -0.00008 0.00175 -0.00207 -0.00031 2.75626 R46 2.06850 -0.00019 -0.00070 0.00026 -0.00044 2.06806 R47 2.91178 -0.00002 0.00089 -0.00054 0.00035 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0.00043 -0.00437 D318 -3.13980 -0.00000 0.00705 -0.00817 -0.00111 -3.14091 D319 0.01595 0.00004 -0.00464 0.00356 -0.00108 0.01487 D320 -3.12707 0.00038 0.00367 -0.00359 0.00007 -3.12699 D321 -3.13262 0.00010 -0.00803 0.00855 0.00053 -3.13208 D322 0.00755 0.00045 0.00029 0.00140 0.00169 0.00924 D323 -0.69807 0.00011 -0.00530 0.00729 0.00199 -0.69608 D324 1.38138 0.00009 -0.00673 0.00843 0.00170 1.38308 D325 -2.78870 0.00020 -0.00653 0.00873 0.00220 -2.78650 D326 2.45167 0.00003 -0.00136 0.00146 0.00009 2.45176 D327 -1.75206 0.00000 -0.00279 0.00260 -0.00019 -1.75226 D328 0.36104 0.00012 -0.00259 0.00290 0.00031 0.36135 D329 3.09198 0.00013 -0.00201 0.00243 0.00042 3.09241 D330 -0.02271 -0.00011 0.00413 -0.00266 0.00147 -0.02124 D331 -0.04825 -0.00019 -0.00987 0.00920 -0.00067 -0.04893 D332 3.12024 -0.00044 -0.00373 0.00411 0.00037 3.12061 D333 -1.12674 0.00091 0.01693 -0.00775 0.00918 -1.11756 D334 1.00181 -0.00036 0.01913 -0.01135 0.00779 1.00960 D335 3.12286 -0.00047 0.01703 -0.00884 0.00820 3.13106 D336 2.01318 0.00131 0.02664 -0.01611 0.01053 2.02372 D337 -2.14145 0.00004 0.02884 -0.01970 0.00914 -2.13231 D338 -0.02040 -0.00007 0.02674 -0.01719 0.00955 -0.01085 D339 1.13574 -0.00013 -0.00290 0.00123 -0.00166 1.13407 D340 -3.07200 -0.00010 -0.00366 0.00201 -0.00165 -3.07366 D341 -0.98530 -0.00017 -0.00302 0.00104 -0.00199 -0.98729 D342 -1.05718 0.00023 -0.00210 0.00223 0.00012 -1.05706 D343 1.01826 0.00026 -0.00287 0.00300 0.00013 1.01840 D344 3.10496 0.00019 -0.00223 0.00203 -0.00020 3.10477 D345 3.08571 -0.00008 0.00117 -0.00116 0.00001 3.08572 D346 -1.12204 -0.00006 0.00040 -0.00038 0.00002 -1.12202 D347 0.96466 -0.00013 0.00104 -0.00135 -0.00031 0.96435 D348 0.04146 -0.00007 -0.00179 0.00082 -0.00097 0.04049 D349 -3.06360 -0.00015 -0.00302 0.00065 -0.00237 -3.06597 D350 3.10478 -0.00009 0.00153 -0.00250 -0.00097 3.10381 D351 -0.00028 -0.00016 0.00031 -0.00267 -0.00236 -0.00264 D352 -0.05944 0.00005 -0.00399 0.00346 -0.00053 -0.05997 D353 3.07173 0.00016 0.00173 -0.00093 0.00080 3.07253 D354 -3.12310 0.00002 -0.00736 0.00679 -0.00057 -3.12366 D355 0.00808 0.00013 -0.00164 0.00240 0.00076 0.00884 D356 -3.11348 0.00007 0.00002 0.00170 0.00172 -3.11176 D357 -0.01914 0.00001 0.00319 -0.00280 0.00039 -0.01876 D358 -0.00789 0.00014 0.00120 0.00191 0.00311 -0.00478 D359 3.08645 0.00008 0.00436 -0.00259 0.00177 3.08822 D360 0.01213 -0.00005 -0.00208 -0.00038 -0.00246 0.00967 D361 3.13495 -0.00004 -0.00633 0.00256 -0.00377 3.13118 D362 -3.07878 0.00003 -0.00545 0.00444 -0.00100 -3.07978 D363 0.04404 0.00004 -0.00969 0.00738 -0.00231 0.04173 D364 -0.92051 0.00013 -0.01232 0.01223 -0.00010 -0.92061 D365 1.16062 0.00016 -0.01184 0.01204 0.00020 1.16082 D366 -3.00663 0.00008 -0.01345 0.01299 -0.00046 -3.00710 D367 2.16225 0.00005 -0.00841 0.00665 -0.00177 2.16048 D368 -2.03981 0.00008 -0.00793 0.00646 -0.00147 -2.04128 D369 0.07613 0.00000 -0.00954 0.00741 -0.00213 0.07399 D370 3.11798 0.00007 0.00817 -0.00568 0.00249 3.12048 D371 -0.01310 -0.00004 0.00241 -0.00125 0.00116 -0.01194 D372 -0.00624 0.00007 0.01214 -0.00838 0.00375 -0.00249 D373 -3.13732 -0.00004 0.00638 -0.00396 0.00242 -3.13490 D374 -1.13982 0.00014 0.00543 0.00348 0.00892 -1.13090 D375 1.01696 0.00003 0.00856 -0.00243 0.00613 1.02309 D376 3.11911 0.00009 0.00862 -0.00145 0.00717 3.12628 D377 1.98007 0.00015 0.00051 0.00688 0.00739 1.98746 D378 -2.14633 0.00004 0.00363 0.00096 0.00460 -2.14174 D379 -0.04419 0.00011 0.00370 0.00195 0.00564 -0.03855 D380 1.16259 -0.00021 -0.00065 -0.00190 -0.00255 1.16005 D381 -3.03732 -0.00020 -0.00226 -0.00042 -0.00268 -3.04001 D382 -0.95568 -0.00020 -0.00135 -0.00120 -0.00255 -0.95824 D383 -1.06405 0.00011 -0.00201 0.00305 0.00104 -1.06300 D384 1.01922 0.00012 -0.00362 0.00453 0.00091 1.02013 D385 3.10086 0.00012 -0.00271 0.00375 0.00104 3.10190 D386 3.09999 0.00009 -0.00072 0.00071 -0.00001 3.09998 D387 -1.09992 0.00009 -0.00234 0.00219 -0.00015 -1.10007 D388 0.98172 0.00009 -0.00143 0.00141 -0.00002 0.98170 D389 0.02439 -0.00009 -0.00617 0.00439 -0.00178 0.02261 D390 -3.12850 -0.00021 -0.00586 0.00471 -0.00114 -3.12963 D391 -3.11495 -0.00010 -0.00040 0.00049 0.00009 -3.11485 D392 0.01536 -0.00022 -0.00009 0.00081 0.00073 0.01608 D393 -0.01657 0.00023 0.00306 -0.00297 0.00010 -0.01648 D394 3.12790 0.00027 0.00954 -0.00730 0.00224 3.13015 D395 3.12274 0.00024 -0.00277 0.00098 -0.00179 3.12095 D396 -0.01597 0.00028 0.00372 -0.00335 0.00036 -0.01561 D397 3.12146 -0.00010 -0.00348 0.00246 -0.00102 3.12044 D398 -0.00051 -0.00006 -0.00214 0.00177 -0.00037 -0.00088 D399 -0.00899 0.00004 -0.00376 0.00213 -0.00164 -0.01062 D400 -3.13096 0.00007 -0.00242 0.00144 -0.00098 -3.13194 D401 -0.00097 0.00014 0.00567 -0.00394 0.00174 0.00077 D402 -3.12826 0.00017 0.00751 -0.00538 0.00213 -3.12613 D403 3.12009 0.00010 0.00426 -0.00321 0.00105 3.12114 D404 -0.00720 0.00013 0.00610 -0.00465 0.00144 -0.00576 D405 -0.98389 -0.00003 0.00185 -0.00188 -0.00003 -0.98392 D406 1.11271 -0.00003 0.00180 -0.00182 -0.00002 1.11269 D407 -3.08269 -0.00007 0.00124 -0.00153 -0.00029 -3.08298 D408 2.18170 0.00001 0.00350 -0.00274 0.00075 2.18246 D409 -2.00489 0.00002 0.00345 -0.00268 0.00077 -2.00412 D410 0.08290 -0.00003 0.00288 -0.00239 0.00049 0.08340 D411 -3.12807 -0.00023 0.00025 0.00045 0.00072 -3.12735 D412 0.01068 -0.00027 -0.00611 0.00471 -0.00139 0.00929 D413 0.00037 -0.00018 -0.00138 0.00174 0.00037 0.00075 D414 3.13913 -0.00021 -0.00774 0.00600 -0.00174 3.13739 D415 1.90127 0.00085 -0.00963 0.00814 -0.00149 1.89977 D416 -2.32406 -0.00037 -0.01380 0.00988 -0.00393 -2.32799 D417 -0.27543 0.00028 -0.01274 0.00968 -0.00306 -0.27849 D418 -1.22377 0.00085 -0.00753 0.00650 -0.00103 -1.22480 D419 0.83409 -0.00037 -0.01170 0.00824 -0.00346 0.83063 D420 2.88271 0.00027 -0.01064 0.00804 -0.00259 2.88012 D421 2.14881 -0.00086 0.03068 -0.03408 -0.00342 2.14540 D422 -1.96657 -0.00172 0.03358 -0.03884 -0.00526 -1.97184 D423 0.06356 -0.00158 0.03853 -0.03903 -0.00048 0.06308 D424 0.04852 0.00012 0.03664 -0.03757 -0.00095 0.04757 D425 2.21632 -0.00074 0.03954 -0.04233 -0.00279 2.21352 D426 -2.03673 -0.00060 0.04449 -0.04252 0.00199 -2.03474 D427 -1.96677 0.00005 0.03411 -0.03568 -0.00158 -1.96835 D428 0.20103 -0.00082 0.03702 -0.04044 -0.00343 0.19760 D429 2.23116 -0.00068 0.04196 -0.04063 0.00135 2.23252 D430 2.69527 0.00999 0.04485 0.04910 0.09395 2.78921 D431 -0.27129 -0.00888 -0.14167 0.02440 -0.11727 -0.38856 D432 0.50860 0.00971 0.04097 0.05301 0.09397 0.60257 D433 -2.45796 -0.00916 -0.14556 0.02832 -0.11725 -2.57520 D434 -1.46580 0.00914 0.03333 0.05651 0.08984 -1.37596 D435 1.85083 -0.00973 -0.15319 0.03181 -0.12137 1.72946 D436 -1.98014 -0.00032 0.09250 -0.08104 0.01146 -1.96868 D437 0.10798 -0.00001 0.08849 -0.07629 0.01221 0.12019 D438 2.24330 0.00092 0.09198 -0.07922 0.01275 2.25605 D439 1.11155 -0.00141 0.08235 -0.07199 0.01036 1.12190 D440 -3.08351 -0.00109 0.07835 -0.06724 0.01111 -3.07241 D441 -0.94820 -0.00016 0.08183 -0.07018 0.01165 -0.93655 D442 -2.17243 -0.00007 0.00518 -0.00365 0.00153 -2.17089 D443 -0.04661 -0.00010 0.00454 -0.00322 0.00132 -0.04529 D444 2.07485 -0.00008 0.00508 -0.00356 0.00152 2.07638 D445 0.94545 0.00001 0.00672 -0.00738 -0.00067 0.94478 D446 3.07127 -0.00002 0.00608 -0.00696 -0.00088 3.07038 D447 -1.09045 -0.00000 0.00662 -0.00730 -0.00068 -1.09113 D448 -0.85295 -0.00019 0.02369 -0.02194 0.00175 -0.85120 D449 1.25241 -0.00033 0.02271 -0.02212 0.00059 1.25300 D450 -2.95723 -0.00026 0.02025 -0.01997 0.00028 -2.95695 D451 2.28827 0.00001 0.02483 -0.01967 0.00516 2.29343 D452 -1.88956 -0.00013 0.02386 -0.01985 0.00401 -1.88555 D453 0.18399 -0.00006 0.02139 -0.01769 0.00370 0.18769 Item Value Threshold Converged? Maximum Force 0.009986 0.002500 NO RMS Force 0.001310 0.001667 YES Maximum Displacement 0.255847 0.010000 NO RMS Displacement 0.038815 0.006667 NO Predicted change in Energy=-1.511049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 13:26:06 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.638277 -1.675157 2.248790 2 1 0 16.310348 -1.988487 1.506204 3 6 0 15.059338 -0.344504 2.121284 4 1 0 15.154877 0.176087 3.082091 5 6 0 15.757437 0.454585 1.002104 6 1 0 15.914698 -0.216227 0.146954 7 1 0 15.087689 1.257906 0.682156 8 6 0 17.137478 1.009704 1.354813 9 1 0 17.797854 0.201154 1.672022 10 1 0 17.590627 1.472810 0.473270 11 16 0 17.189174 2.248940 2.721149 12 6 0 16.072373 3.521967 2.038929 13 1 0 15.048371 3.140604 2.003363 14 1 0 16.123076 4.381157 2.710997 15 1 0 16.402803 3.831120 1.042819 16 6 0 13.544113 -0.351186 1.833508 17 8 0 12.881658 0.686007 1.825283 18 7 0 21.252316 10.716710 0.041079 19 1 0 21.072340 10.643867 -0.955632 20 6 0 21.070364 9.463732 0.772026 21 1 0 20.082900 9.433714 1.243007 22 6 0 21.232485 8.273025 -0.197347 23 1 0 22.248153 8.266910 -0.607038 24 1 0 21.085426 7.336174 0.347999 25 16 0 20.081240 8.273001 -1.620976 26 6 0 22.079734 9.278557 1.917528 27 8 0 21.734846 8.662947 2.929566 28 7 0 21.403871 9.433123 6.103040 29 1 0 20.433576 9.430331 5.812552 30 6 0 21.833374 8.370878 6.999881 31 1 0 22.067796 8.781755 7.988185 32 6 0 20.749831 7.286520 7.114103 33 1 0 20.581273 6.816052 6.141003 34 1 0 21.097036 6.519676 7.812206 35 16 0 19.141961 7.985636 7.677099 36 6 0 23.145895 7.720377 6.519976 37 8 0 24.023130 7.387039 7.323595 38 7 0 23.238637 7.502758 5.184696 39 1 0 22.576345 7.944882 4.543351 40 6 0 24.468863 6.976832 4.603911 41 1 0 24.886066 6.277920 5.335423 42 6 0 24.223687 6.265326 3.259138 43 1 0 23.892027 7.004875 2.528486 44 1 0 25.195418 5.901977 2.897224 45 6 0 23.227659 5.150094 3.300116 46 7 0 23.542517 3.844948 3.655506 47 1 0 24.452883 3.497520 3.917382 48 6 0 22.410904 3.093517 3.567918 49 1 0 22.366034 2.035397 3.776936 50 7 0 21.392335 3.840251 3.186009 51 6 0 21.884446 5.117475 3.018480 52 1 0 21.241795 5.931474 2.721288 53 6 0 25.433999 8.173758 4.453491 54 8 0 25.563854 8.808986 3.403916 55 26 0 19.489704 3.164589 2.900397 56 6 0 20.341666 -0.062519 3.701753 57 6 0 20.267346 2.550103 -0.360501 58 6 0 18.498399 6.350603 2.071966 59 6 0 18.907712 3.829029 6.190145 60 7 0 20.192947 1.570355 1.880319 61 6 0 20.405681 0.303485 2.355858 62 6 0 20.744256 -0.618987 1.265995 63 6 0 20.803893 0.144628 0.133693 64 6 0 20.433177 1.499766 0.528976 65 6 0 21.087963 -0.285053 -1.274482 66 6 0 20.804565 -2.114646 1.395843 67 6 0 19.384156 -2.728755 1.408733 68 6 0 18.592219 -2.529802 0.087097 69 8 0 19.229132 -2.626217 -0.982930 70 8 0 17.331114 -2.349025 0.199948 71 7 0 19.368029 4.246684 1.174059 72 6 0 19.759848 3.821706 -0.067211 73 6 0 19.565352 4.860704 -1.053370 74 6 0 19.033817 5.941152 -0.377648 75 6 0 18.934635 5.539209 1.021695 76 6 0 19.892063 4.723368 -2.513139 77 6 0 18.623386 7.277093 -0.912273 78 6 0 17.561678 7.230660 -2.020001 79 7 0 18.782807 4.770704 3.934821 80 6 0 18.449804 6.001202 3.421806 81 6 0 18.081184 6.915831 4.482002 82 6 0 18.192468 6.206480 5.659158 83 6 0 18.642803 4.868023 5.290539 84 6 0 17.727667 8.359571 4.265343 85 6 0 17.948388 6.648703 7.069867 86 6 0 16.531300 7.170289 7.350173 87 7 0 19.624457 2.103691 4.608731 88 6 0 19.352843 2.552468 5.874115 89 6 0 19.581233 1.497625 6.856926 90 6 0 19.984488 0.393194 6.160727 91 6 0 19.998014 0.792861 4.748583 92 6 0 19.370518 1.641765 8.334334 93 6 0 20.339167 -0.980148 6.642764 94 6 0 19.303156 -2.080551 6.283094 95 6 0 19.904901 -3.276744 5.461737 96 8 0 19.233200 -4.331868 5.496169 97 8 0 20.974391 -3.033673 4.825444 98 1 0 19.952377 2.473464 8.757364 99 1 0 18.316025 1.831310 8.580527 100 1 0 19.667712 0.728849 8.859536 101 1 0 18.513708 8.871517 3.692764 102 1 0 16.793011 8.476116 3.698270 103 1 0 17.614151 8.895480 5.210662 104 1 0 20.830025 4.174999 -2.659587 105 1 0 19.113757 4.167585 -3.055703 106 1 0 20.007382 5.699135 -2.992938 107 1 0 20.167198 -0.340688 -1.865981 108 1 0 21.785647 0.404111 -1.772877 109 1 0 21.506050 -1.292762 -1.294249 110 1 0 18.806798 -2.471429 7.178694 111 1 0 18.500384 -1.653988 5.666124 112 1 0 16.288208 8.046914 6.743529 113 1 0 15.808873 6.382739 7.109281 114 1 0 16.412479 7.437414 8.407077 115 1 0 17.909923 6.672521 -2.893390 116 1 0 16.669916 6.724903 -1.634384 117 1 0 17.277831 8.239965 -2.341896 118 1 0 19.483301 -3.807891 1.593219 119 1 0 18.818021 -2.331614 2.256722 120 1 0 21.275675 -1.303039 6.169094 121 1 0 20.512089 -0.955085 7.726984 122 1 0 21.345510 -2.535101 0.542008 123 1 0 21.314749 -2.416321 2.318036 124 1 0 18.738398 4.021757 7.244372 125 1 0 18.180155 7.359843 1.829952 126 1 0 20.504957 2.345016 -1.399287 127 1 0 20.581214 -1.094980 3.964592 128 1 0 18.122910 5.807043 7.742464 129 1 0 18.231267 7.894670 -0.101057 130 6 0 15.662010 -2.301539 3.471540 131 8 0 15.093784 -1.845831 4.465036 132 6 0 16.388825 -3.638872 3.479723 133 1 0 15.650738 -4.432002 3.661713 134 1 0 16.887644 -3.840343 2.528546 135 1 0 17.128862 -3.689575 4.286391 136 7 0 13.018172 -1.571826 1.555009 137 1 0 13.616595 -2.383982 1.617924 138 1 0 12.023700 -1.658928 1.415008 139 6 0 20.942020 11.916428 0.635216 140 8 0 20.759347 12.030292 1.840130 141 6 0 20.873724 13.113910 -0.304197 142 1 0 21.555355 13.888348 0.060677 143 1 0 21.127133 12.873961 -1.341444 144 1 0 19.860715 13.528205 -0.271793 145 7 0 23.333366 9.723495 1.692377 146 1 0 24.091392 9.497933 2.340165 147 1 0 23.535371 10.242332 0.850768 148 6 0 22.169964 10.550101 5.917482 149 8 0 23.307523 10.634366 6.378039 150 6 0 21.515080 11.661051 5.115109 151 1 0 21.065862 11.295680 4.187130 152 1 0 20.727156 12.140879 5.709971 153 1 0 22.272553 12.408324 4.872568 154 7 0 26.097038 8.485223 5.600792 155 1 0 25.691140 8.127806 6.467442 156 1 0 26.480835 9.422772 5.637292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333381 0.0150898 0.0136401 Leave Link 202 at Tue Apr 1 13:26:06 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18800.1320087727 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 13:26:07 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75474 LenP2D= 219374. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.37D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1316 1297 1298 1305 1316 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 13:26:10 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 13:26:10 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= 0.006222 -0.027773 0.015801 Rot= 1.000000 -0.000199 -0.000177 -0.000453 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001489 0.008435 -0.000804 Rot= 1.000000 -0.000238 -0.000076 0.000016 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.08D-01 Max alpha theta= 4.048 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 13:26:13 2025, MaxMem= 4026531840 cpu: 56.7 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86099789458 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86099789458 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-03 BMatP= 9.33D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.019 Goal= None Shift= 0.000 GapD= 86.019 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-04 MaxDP=1.24D-02 OVMax= 1.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -5072.87681702655 Delta-E= -0.015819131968 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87681702655 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 9.33D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.489D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=3.19D-03 DE=-1.58D-02 OVMax= 1.82D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 1.00D+00 1.04D+00 E= -5072.87620453809 Delta-E= 0.000612488460 Rises=F Damp=F DIIS: error= 8.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87681702655 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 8.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-04 BMatP= 2.02D-04 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: -0.495D-01 0.737D+00 0.312D+00 Coeff-En: 0.000D+00 0.759D+00 0.241D+00 Coeff: -0.129D-01 0.754D+00 0.259D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=2.66D-03 DE= 6.12D-04 OVMax= 1.62D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.06D+00 3.33D-01 E= -5072.87708715687 Delta-E= -0.000882618788 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87708715687 IErMin= 4 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.262D-01 0.334D+00 0.149D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.262D-01 0.334D+00 0.149D+00 0.543D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=6.50D-04 DE=-8.83D-04 OVMax= 2.56D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-06 CP: 1.00D+00 1.07D+00 3.69D-01 5.79D-01 E= -5072.87709774426 Delta-E= -0.000010587388 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87709774426 IErMin= 4 ErrMin= 1.05D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.115D-01 0.130D+00 0.618D-01 0.437D+00 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.395D+00 0.605D+00 Coeff: -0.115D-01 0.130D+00 0.617D-01 0.437D+00 0.383D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=8.76D-04 DE=-1.06D-05 OVMax= 1.44D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 1.00D+00 1.07D+00 3.60D-01 6.80D-01 5.21D-01 E= -5072.87710707299 Delta-E= -0.000009328724 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87710707299 IErMin= 4 ErrMin= 1.05D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-06 BMatP= 2.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.529D-02 0.531D-01 0.269D-01 0.294D+00 0.354D+00 0.277D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.763D-01 0.313D+00 0.610D+00 Coeff: -0.528D-02 0.530D-01 0.268D-01 0.294D+00 0.354D+00 0.277D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.82D-04 DE=-9.33D-06 OVMax= 9.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.07D+00 3.52D-01 7.26D-01 5.85D-01 CP: 3.90D-01 E= -5072.87711283687 Delta-E= -0.000005763886 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87711283687 IErMin= 7 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-07 BMatP= 9.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-03 0.365D-02 0.323D-02 0.107D+00 0.172D+00 0.224D+00 Coeff-Com: 0.491D+00 Coeff: -0.897D-03 0.365D-02 0.323D-02 0.107D+00 0.172D+00 0.224D+00 Coeff: 0.491D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.64D-07 MaxDP=1.09D-04 DE=-5.76D-06 OVMax= 2.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.64D-07 CP: 1.00D+00 1.07D+00 3.58D-01 7.33D-01 6.15D-01 CP: 4.72D-01 5.87D-01 E= -5072.87711339557 Delta-E= -0.000000558703 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87711339557 IErMin= 8 ErrMin= 7.50D-06 ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 7.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.805D-02-0.288D-02 0.141D-01 0.459D-01 0.921D-01 Coeff-Com: 0.315D+00 0.544D+00 Coeff: 0.389D-03-0.805D-02-0.288D-02 0.141D-01 0.459D-01 0.921D-01 Coeff: 0.315D+00 0.544D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=4.39D-05 DE=-5.59D-07 OVMax= 9.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.07D+00 3.58D-01 7.36D-01 6.24D-01 CP: 4.88D-01 7.03D-01 8.44D-01 E= -5072.87711348724 Delta-E= -0.000000091670 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87711348724 IErMin= 9 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.517D-02-0.208D-02-0.404D-02 0.692D-02 0.280D-01 Coeff-Com: 0.126D+00 0.312D+00 0.538D+00 Coeff: 0.326D-03-0.517D-02-0.208D-02-0.404D-02 0.692D-02 0.280D-01 Coeff: 0.126D+00 0.312D+00 0.538D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=3.25D-05 DE=-9.17D-08 OVMax= 6.89D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.07D+00 3.58D-01 7.37D-01 6.28D-01 CP: 4.98D-01 7.33D-01 1.03D+00 1.02D+00 E= -5072.87711350937 Delta-E= -0.000000022123 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87711350937 IErMin=10 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.113D-02-0.585D-03-0.703D-02-0.904D-02-0.850D-02 Coeff-Com: -0.734D-02 0.520D-01 0.374D+00 0.607D+00 Coeff: 0.109D-03-0.113D-02-0.585D-03-0.703D-02-0.904D-02-0.850D-02 Coeff: -0.734D-02 0.520D-01 0.374D+00 0.607D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=3.50D-05 DE=-2.21D-08 OVMax= 7.55D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.66D-08 CP: 1.00D+00 1.07D+00 3.58D-01 7.37D-01 6.31D-01 CP: 5.07D-01 7.67D-01 1.15D+00 1.44D+00 8.79D-01 E= -5072.87711352409 Delta-E= -0.000000014719 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87711352409 IErMin=11 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.229D-02 0.811D-03-0.396D-02-0.129D-01-0.261D-01 Coeff-Com: -0.876D-01-0.150D+00 0.150D-01 0.590D+00 0.673D+00 Coeff: -0.105D-03 0.229D-02 0.811D-03-0.396D-02-0.129D-01-0.261D-01 Coeff: -0.876D-01-0.150D+00 0.150D-01 0.590D+00 0.673D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.32D-05 DE=-1.47D-08 OVMax= 8.97D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 1.00D+00 1.07D+00 3.58D-01 7.38D-01 6.34D-01 CP: 5.13D-01 7.98D-01 1.34D+00 1.79D+00 1.50D+00 CP: 8.76D-01 E= -5072.87711353803 Delta-E= -0.000000013944 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87711353803 IErMin=12 ErrMin= 8.18D-07 ErrMax= 8.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-10 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.237D-02 0.944D-03 0.274D-03-0.560D-02-0.160D-01 Coeff-Com: -0.643D-01-0.141D+00-0.175D+00 0.154D+00 0.520D+00 0.725D+00 Coeff: -0.136D-03 0.237D-02 0.944D-03 0.274D-03-0.560D-02-0.160D-01 Coeff: -0.643D-01-0.141D+00-0.175D+00 0.154D+00 0.520D+00 0.725D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=3.45D-05 DE=-1.39D-08 OVMax= 7.24D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 1.07D+00 3.59D-01 7.39D-01 6.36D-01 CP: 5.18D-01 8.22D-01 1.47D+00 2.12D+00 1.80D+00 CP: 1.39D+00 1.01D+00 E= -5072.87711354462 Delta-E= -0.000000006585 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87711354462 IErMin=13 ErrMin= 5.20D-07 ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 8.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-04 0.834D-03 0.367D-03 0.158D-02 0.558D-03-0.205D-02 Coeff-Com: -0.144D-01-0.467D-01-0.130D+00-0.102D+00 0.123D+00 0.518D+00 Coeff-Com: 0.650D+00 Coeff: -0.581D-04 0.834D-03 0.367D-03 0.158D-02 0.558D-03-0.205D-02 Coeff: -0.144D-01-0.467D-01-0.130D+00-0.102D+00 0.123D+00 0.518D+00 Coeff: 0.650D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=1.75D-05 DE=-6.58D-09 OVMax= 3.82D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.07D+00 3.59D-01 7.39D-01 6.38D-01 CP: 5.21D-01 8.35D-01 1.53D+00 2.27D+00 2.01D+00 CP: 1.55D+00 1.33D+00 8.73D-01 E= -5072.87711354401 Delta-E= 0.000000000604 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.87711354462 IErMin=14 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-05-0.909D-04-0.171D-04 0.940D-03 0.175D-02 0.290D-02 Coeff-Com: 0.738D-02 0.648D-02-0.388D-01-0.105D+00-0.569D-01 0.149D+00 Coeff-Com: 0.423D+00 0.609D+00 Coeff: -0.225D-05-0.909D-04-0.171D-04 0.940D-03 0.175D-02 0.290D-02 Coeff: 0.738D-02 0.648D-02-0.388D-01-0.105D+00-0.569D-01 0.149D+00 Coeff: 0.423D+00 0.609D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=6.30D-06 DE= 6.04D-10 OVMax= 1.44D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 1.00D+00 1.07D+00 3.59D-01 7.39D-01 6.38D-01 CP: 5.22D-01 8.38D-01 1.55D+00 2.33D+00 2.06D+00 CP: 1.63D+00 1.44D+00 1.08D+00 8.49D-01 E= -5072.87711354607 Delta-E= -0.000000002055 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87711354607 IErMin=15 ErrMin= 8.27D-08 ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 7.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-05-0.163D-03-0.595D-04 0.358D-03 0.959D-03 0.198D-02 Coeff-Com: 0.625D-02 0.994D-02-0.584D-02-0.481D-01-0.505D-01 0.182D-01 Coeff-Com: 0.165D+00 0.361D+00 0.541D+00 Coeff: 0.607D-05-0.163D-03-0.595D-04 0.358D-03 0.959D-03 0.198D-02 Coeff: 0.625D-02 0.994D-02-0.584D-02-0.481D-01-0.505D-01 0.182D-01 Coeff: 0.165D+00 0.361D+00 0.541D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=1.63D-06 DE=-2.06D-09 OVMax= 3.62D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.74D-09 CP: 1.00D+00 1.07D+00 3.59D-01 7.39D-01 6.38D-01 CP: 5.22D-01 8.39D-01 1.56D+00 2.33D+00 2.08D+00 CP: 1.65D+00 1.48D+00 1.12D+00 9.88D-01 1.04D+00 E= -5072.87711354615 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87711354615 IErMin=16 ErrMin= 7.58D-08 ErrMax= 7.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-05-0.614D-04-0.277D-04-0.490D-04 0.480D-04 0.314D-03 Coeff-Com: 0.139D-02 0.368D-02 0.714D-02 0.282D-02-0.122D-01-0.307D-01 Coeff-Com: -0.243D-01 0.291D-01 0.293D+00 0.729D+00 Coeff: 0.379D-05-0.614D-04-0.277D-04-0.490D-04 0.480D-04 0.314D-03 Coeff: 0.139D-02 0.368D-02 0.714D-02 0.282D-02-0.122D-01-0.307D-01 Coeff: -0.243D-01 0.291D-01 0.293D+00 0.729D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=1.61D-06 DE=-8.37D-11 OVMax= 2.48D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.31D-09 CP: 1.00D+00 1.07D+00 3.59D-01 7.39D-01 6.38D-01 CP: 5.22D-01 8.39D-01 1.56D+00 2.34D+00 2.08D+00 CP: 1.66D+00 1.49D+00 1.16D+00 1.09D+00 1.40D+00 CP: 1.19D+00 E= -5072.87711354587 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 5.49D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.87711354615 IErMin=17 ErrMin= 5.49D-08 ErrMax= 5.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 2.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-06 0.237D-04 0.562D-05-0.190D-03-0.367D-03-0.611D-03 Coeff-Com: -0.164D-02-0.152D-02 0.758D-02 0.223D-01 0.123D-01-0.297D-01 Coeff-Com: -0.867D-01-0.131D+00-0.165D-01 0.532D+00 0.695D+00 Coeff: 0.273D-06 0.237D-04 0.562D-05-0.190D-03-0.367D-03-0.611D-03 Coeff: -0.164D-02-0.152D-02 0.758D-02 0.223D-01 0.123D-01-0.297D-01 Coeff: -0.867D-01-0.131D+00-0.165D-01 0.532D+00 0.695D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=1.52D-06 DE= 2.76D-10 OVMax= 2.34D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.41D-09 CP: 1.00D+00 1.07D+00 3.59D-01 7.39D-01 6.38D-01 CP: 5.22D-01 8.39D-01 1.56D+00 2.34D+00 2.09D+00 CP: 1.66D+00 1.51D+00 1.20D+00 1.19D+00 1.68D+00 CP: 1.74D+00 1.07D+00 E= -5072.87711354541 Delta-E= 0.000000000466 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.87711354615 IErMin=18 ErrMin= 3.33D-08 ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05 0.519D-04 0.198D-04-0.123D-03-0.310D-03-0.652D-03 Coeff-Com: -0.204D-02-0.325D-02 0.197D-02 0.157D-01 0.164D-01-0.581D-02 Coeff-Com: -0.543D-01-0.118D+00-0.177D+00 0.447D-02 0.539D+00 0.784D+00 Coeff: -0.186D-05 0.519D-04 0.198D-04-0.123D-03-0.310D-03-0.652D-03 Coeff: -0.204D-02-0.325D-02 0.197D-02 0.157D-01 0.164D-01-0.581D-02 Coeff: -0.543D-01-0.118D+00-0.177D+00 0.447D-02 0.539D+00 0.784D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=1.41D-06 DE= 4.66D-10 OVMax= 2.28D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 8.79D-10 CP: 1.00D+00 1.07D+00 3.59D-01 7.39D-01 6.38D-01 CP: 5.22D-01 8.40D-01 1.56D+00 2.34D+00 2.09D+00 CP: 1.67D+00 1.52D+00 1.22D+00 1.26D+00 1.97D+00 CP: 2.14D+00 1.60D+00 1.05D+00 E= -5072.87711354508 Delta-E= 0.000000000324 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -5072.87711354615 IErMin=19 ErrMin= 1.27D-08 ErrMax= 1.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 6.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05 0.285D-04 0.115D-04-0.315D-04-0.110D-03-0.275D-03 Coeff-Com: -0.925D-03-0.178D-02-0.767D-03 0.428D-02 0.781D-02 0.449D-02 Coeff-Com: -0.127D-01-0.429D-01-0.115D+00-0.145D+00 0.175D+00 0.532D+00 Coeff-Com: 0.596D+00 Coeff: -0.133D-05 0.285D-04 0.115D-04-0.315D-04-0.110D-03-0.275D-03 Coeff: -0.925D-03-0.178D-02-0.767D-03 0.428D-02 0.781D-02 0.449D-02 Coeff: -0.127D-01-0.429D-01-0.115D+00-0.145D+00 0.175D+00 0.532D+00 Coeff: 0.596D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.35D-09 MaxDP=5.32D-07 DE= 3.24D-10 OVMax= 9.11D-07 SCF Done: E(RB3LYP) = -5072.87711355 A.U. after 19 cycles NFock= 19 Conv=0.14D-08 -V/T= 2.0158 KE= 4.994039114064D+03 PE=-4.958474164669D+04 EE= 2.071769341031D+04 Leave Link 502 at Tue Apr 1 13:33:38 2025, MaxMem= 4026531840 cpu: 7980.3 elap: 444.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 13:33:38 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75474 LenP2D= 219374. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 13:33:39 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 13:33:39 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 13:34:58 2025, MaxMem= 4026531840 cpu: 1425.5 elap: 79.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.09351265D+01 7.69730674D-01-1.33441524D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001303367 0.001470739 0.000841733 2 1 0.000303736 -0.000046338 0.000619089 3 6 -0.000114245 -0.001097659 0.000120715 4 1 0.000005395 0.000238051 -0.000222760 5 6 0.000465677 -0.000345699 -0.000359256 6 1 -0.000242014 0.000150017 -0.000047021 7 1 -0.000115072 0.000307901 -0.000012097 8 6 0.000164705 0.000114488 0.000047802 9 1 -0.000045036 0.000101072 0.000294055 10 1 0.000063514 -0.000022119 0.000086046 11 16 -0.000117155 -0.000101010 -0.000254724 12 6 0.000197074 -0.000081922 -0.000339522 13 1 -0.000099435 -0.000009205 0.000060107 14 1 0.000155149 -0.000213323 0.000058492 15 1 -0.000096344 -0.000014197 -0.000009956 16 6 -0.000050163 0.000556234 0.000139289 17 8 -0.000059661 -0.000420538 0.000146190 18 7 0.000059521 -0.000355291 -0.000201632 19 1 -0.000223059 -0.000031346 0.000066109 20 6 -0.000010420 0.000134328 -0.000097892 21 1 -0.000092165 -0.000102909 -0.000094446 22 6 -0.000489493 -0.000456421 0.000263302 23 1 -0.000073383 0.000099729 -0.000096324 24 1 0.000230475 -0.000136074 0.000074928 25 16 -0.000144118 0.000291072 -0.000419756 26 6 0.000743473 0.000799438 0.000065188 27 8 -0.000180596 -0.000741243 0.000097474 28 7 -0.000067716 -0.000123737 0.001132965 29 1 0.000261492 -0.000163202 -0.000519353 30 6 0.000016207 0.000395883 -0.000368060 31 1 0.000178781 0.000046888 -0.000013090 32 6 -0.000113059 -0.000015721 0.000256313 33 1 0.000009927 -0.000066412 -0.000035723 34 1 -0.000049472 0.000026124 0.000047132 35 16 -0.000067845 -0.000415745 -0.000127259 36 6 -0.000146657 0.000758733 -0.000783736 37 8 -0.000375635 -0.000680850 0.001062014 38 7 -0.000468898 -0.000302445 0.000061134 39 1 0.000004936 0.000503935 -0.000092395 40 6 0.000403446 -0.000209746 0.000147739 41 1 -0.000057197 -0.000023251 -0.000082666 42 6 0.000141724 0.000152908 0.000149375 43 1 -0.000125255 0.000466858 -0.000258807 44 1 -0.000124707 0.000074630 -0.000044872 45 6 0.000115431 -0.000238158 0.000300807 46 7 0.000006314 -0.000060446 -0.000103577 47 1 -0.000012147 -0.000002407 -0.000098227 48 6 -0.000230663 0.000017001 0.000220053 49 1 -0.000042886 -0.000050952 -0.000005959 50 7 -0.000007453 0.000185670 -0.000192484 51 6 -0.000014834 -0.000112952 -0.000040873 52 1 -0.000012594 0.000073319 -0.000038113 53 6 0.000363986 0.000364290 0.001205592 54 8 0.000413239 0.000133878 -0.000162219 55 26 0.000474691 -0.000215908 0.000457394 56 6 -0.000102207 0.000102184 -0.000396665 57 6 -0.000044104 0.000313333 -0.000170564 58 6 -0.000354939 0.000135413 -0.000028175 59 6 0.000043619 -0.000087869 -0.000091134 60 7 -0.000227219 0.000584651 -0.000768244 61 6 0.000340486 -0.000704604 0.000448529 62 6 -0.000058047 0.000165526 0.000885547 63 6 -0.000330484 -0.000025489 -0.000669672 64 6 0.000140649 -0.000150241 0.000533442 65 6 0.000276307 0.000302123 -0.000258925 66 6 0.000107434 -0.000042134 -0.000065654 67 6 0.000299317 0.001356354 -0.000000777 68 6 -0.001841347 -0.004637461 0.000256149 69 8 0.000578865 0.001054137 -0.000680061 70 8 -0.000120807 0.001445549 -0.000170907 71 7 -0.000523231 0.000762608 0.000117351 72 6 0.000356218 -0.000256513 -0.000553894 73 6 -0.000411300 -0.000197999 0.000160977 74 6 0.000307431 0.000612316 0.000341787 75 6 0.000407103 -0.000437243 0.000034512 76 6 0.000048267 -0.000118322 -0.000085619 77 6 0.000188815 -0.000319774 0.000360576 78 6 0.000057398 0.000028329 -0.000163363 79 7 -0.000177127 -0.000105142 0.000619245 80 6 0.000533231 0.000420279 -0.000249941 81 6 -0.000068519 -0.000320276 0.000149377 82 6 0.000132518 -0.000297662 -0.000002388 83 6 -0.000245942 0.000021178 -0.000452732 84 6 0.000094594 0.000162909 -0.000206219 85 6 0.000100293 0.000269169 0.000229395 86 6 -0.000155132 -0.000067197 -0.000127250 87 7 -0.000058010 -0.000786085 -0.000353835 88 6 -0.000258835 0.000113402 0.000640267 89 6 0.000162183 0.000036445 -0.000409217 90 6 0.000092897 -0.000449935 -0.000751461 91 6 0.000130416 0.000961571 0.000285965 92 6 0.000020018 0.000073996 0.000136317 93 6 0.000320502 -0.000317483 -0.000230026 94 6 -0.000599672 0.001090563 -0.000021036 95 6 0.001604346 0.000380652 -0.000841457 96 8 -0.000614017 -0.000613942 -0.000446392 97 8 -0.000896375 -0.000330754 0.000889319 98 1 0.000031071 0.000030724 0.000087065 99 1 -0.000003858 0.000020246 -0.000013119 100 1 -0.000028734 0.000017028 0.000036984 101 1 -0.000035679 -0.000030078 -0.000149391 102 1 -0.000060622 0.000059211 0.000070737 103 1 0.000008927 0.000031366 0.000095424 104 1 -0.000068276 -0.000056919 0.000056095 105 1 -0.000005847 0.000052001 -0.000123054 106 1 0.000063109 0.000030841 -0.000009791 107 1 0.000216995 -0.000220649 0.000184107 108 1 0.000187355 0.000292977 0.000100622 109 1 -0.000124521 0.000261580 -0.000094860 110 1 0.000548178 -0.000526203 -0.000019924 111 1 -0.000127644 -0.000172023 0.000426673 112 1 0.000059786 0.000035923 -0.000018081 113 1 0.000028704 0.000002614 0.000053467 114 1 -0.000080275 0.000053502 0.000119375 115 1 -0.000013475 0.000060737 0.000003335 116 1 -0.000007861 0.000026332 0.000022082 117 1 -0.000068654 0.000076093 -0.000070557 118 1 -0.000046693 0.000154596 -0.000366896 119 1 0.000254986 0.000300917 0.000032869 120 1 -0.000014440 0.000024882 0.000154922 121 1 -0.000479548 0.000324395 0.000108502 122 1 0.000047384 -0.000045690 0.000073186 123 1 -0.000138316 0.000106168 0.000174229 124 1 -0.000045276 0.000041552 0.000017085 125 1 0.000173033 0.000004922 -0.000030816 126 1 -0.000005984 -0.000082200 0.000076383 127 1 0.000158810 -0.000089019 0.000025198 128 1 -0.000039160 -0.000058904 -0.000093449 129 1 -0.000036917 -0.000077466 0.000025937 130 6 0.000522159 -0.000089371 -0.000271101 131 8 -0.000966163 -0.000414076 -0.000272753 132 6 -0.001039127 -0.000616758 -0.000849792 133 1 0.000193108 0.000265030 0.001016781 134 1 -0.000359845 0.000049695 -0.000165991 135 1 0.000453109 0.000167154 0.000553255 136 7 0.000312315 0.000134647 -0.000726616 137 1 -0.000299913 -0.000170794 0.000432681 138 1 -0.000074142 -0.000214422 0.000064351 139 6 0.000461453 0.000340139 0.000171447 140 8 -0.000213460 -0.000043101 -0.000244623 141 6 -0.000027193 -0.000117716 0.000039745 142 1 -0.000047234 0.000001586 0.000038807 143 1 0.000045149 -0.000020809 0.000010744 144 1 -0.000031664 0.000048630 -0.000064381 145 7 -0.000754874 -0.000475990 -0.000296343 146 1 0.000189335 -0.000305187 0.000098801 147 1 -0.000075700 0.000189600 0.000037902 148 6 -0.000000356 0.000220692 -0.000121313 149 8 0.000023925 -0.000255451 -0.000236851 150 6 0.000014162 0.000073621 0.000313554 151 1 0.000389368 0.000001339 0.000027366 152 1 -0.000159845 -0.000144519 -0.000004983 153 1 -0.000107154 0.000019439 -0.000008942 154 7 -0.000195417 0.000400404 -0.000804594 155 1 0.000007110 -0.000163968 -0.000271691 156 1 0.000125865 -0.000261788 -0.000211183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637461 RMS 0.000421175 Leave Link 716 at Tue Apr 1 13:34:58 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004140614 RMS 0.000490772 Search for a local minimum. Step number 14 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49077D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 12 14 DE= -9.06D-04 DEPred=-1.51D-03 R= 5.99D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 8.4090D-02 1.2780D+00 Trust test= 5.99D-01 RLast= 4.26D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00228 0.00230 0.00230 0.00233 Eigenvalues --- 0.00234 0.00236 0.00243 0.00247 0.00259 Eigenvalues --- 0.00267 0.00269 0.00283 0.00297 0.00317 Eigenvalues --- 0.00336 0.00345 0.00391 0.00449 0.00534 Eigenvalues --- 0.00539 0.00560 0.00697 0.00759 0.00772 Eigenvalues --- 0.00778 0.00783 0.00794 0.00866 0.00896 Eigenvalues --- 0.00938 0.00953 0.01023 0.01049 0.01065 Eigenvalues --- 0.01084 0.01117 0.01123 0.01153 0.01170 Eigenvalues --- 0.01207 0.01231 0.01253 0.01312 0.01342 Eigenvalues --- 0.01371 0.01403 0.01416 0.01440 0.01444 Eigenvalues --- 0.01469 0.01510 0.01552 0.01562 0.01581 Eigenvalues --- 0.01609 0.01625 0.01665 0.01685 0.01711 Eigenvalues --- 0.01761 0.01846 0.01878 0.01914 0.01938 Eigenvalues --- 0.01941 0.01968 0.01973 0.01995 0.02005 Eigenvalues --- 0.02009 0.02023 0.02041 0.02052 0.02063 Eigenvalues --- 0.02079 0.02102 0.02125 0.02152 0.02166 Eigenvalues --- 0.02192 0.02218 0.02241 0.02260 0.02293 Eigenvalues --- 0.02307 0.02377 0.02427 0.02442 0.02495 Eigenvalues --- 0.02828 0.03003 0.03024 0.03295 0.03400 Eigenvalues --- 0.03599 0.03678 0.03725 0.03789 0.03963 Eigenvalues --- 0.04025 0.04141 0.04193 0.04259 0.04317 Eigenvalues --- 0.04364 0.04435 0.04667 0.04706 0.04760 Eigenvalues --- 0.04892 0.04940 0.05029 0.05095 0.05138 Eigenvalues --- 0.05187 0.05251 0.05288 0.05347 0.05350 Eigenvalues --- 0.05381 0.05393 0.05438 0.05529 0.05673 Eigenvalues --- 0.05677 0.05697 0.05727 0.05801 0.05995 Eigenvalues --- 0.06199 0.06277 0.06334 0.06431 0.06485 Eigenvalues --- 0.06786 0.06860 0.06963 0.07031 0.07036 Eigenvalues --- 0.07044 0.07061 0.07074 0.07093 0.07191 Eigenvalues --- 0.07193 0.07196 0.07227 0.07293 0.07341 Eigenvalues --- 0.07415 0.07518 0.07541 0.07643 0.07938 Eigenvalues --- 0.08046 0.08716 0.08740 0.09013 0.09080 Eigenvalues --- 0.09483 0.09534 0.09683 0.09756 0.09885 Eigenvalues --- 0.10148 0.10653 0.11174 0.11354 0.11419 Eigenvalues --- 0.11682 0.12030 0.12280 0.12419 0.12773 Eigenvalues --- 0.12860 0.12996 0.13103 0.13143 0.13292 Eigenvalues --- 0.13469 0.13894 0.14332 0.14624 0.14822 Eigenvalues --- 0.15222 0.15568 0.15627 0.15653 0.15883 Eigenvalues --- 0.15957 0.15978 0.15995 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16014 0.16029 0.16041 Eigenvalues --- 0.16078 0.16135 0.16542 0.16862 0.17237 Eigenvalues --- 0.17247 0.17397 0.17580 0.18116 0.18212 Eigenvalues --- 0.18708 0.18940 0.19017 0.19270 0.19460 Eigenvalues --- 0.19636 0.19927 0.20201 0.20685 0.20900 Eigenvalues --- 0.20975 0.21393 0.21704 0.22031 0.22187 Eigenvalues --- 0.22378 0.22461 0.22540 0.22809 0.22855 Eigenvalues --- 0.22924 0.23237 0.23372 0.23562 0.23632 Eigenvalues --- 0.23675 0.23735 0.23757 0.23886 0.23928 Eigenvalues --- 0.24074 0.24232 0.24407 0.24486 0.24654 Eigenvalues --- 0.24712 0.24800 0.24840 0.24863 0.24920 Eigenvalues --- 0.24926 0.24934 0.24942 0.24951 0.24962 Eigenvalues --- 0.24963 0.24980 0.24984 0.24988 0.24990 Eigenvalues --- 0.24990 0.24992 0.24994 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25025 0.25047 Eigenvalues --- 0.25965 0.26708 0.27260 0.27668 0.27746 Eigenvalues --- 0.27953 0.28085 0.28158 0.28307 0.28404 Eigenvalues --- 0.28457 0.28516 0.28648 0.28690 0.28723 Eigenvalues --- 0.29469 0.29689 0.30341 0.30569 0.30638 Eigenvalues --- 0.31338 0.31461 0.31562 0.32168 0.32261 Eigenvalues --- 0.32420 0.32450 0.32514 0.32617 0.32775 Eigenvalues --- 0.32874 0.33485 0.33719 0.33853 0.33869 Eigenvalues --- 0.33892 0.33916 0.33924 0.33928 0.33939 Eigenvalues --- 0.33957 0.33963 0.33966 0.33972 0.34003 Eigenvalues --- 0.34043 0.34112 0.34138 0.34143 0.34169 Eigenvalues --- 0.34177 0.34194 0.34211 0.34227 0.34239 Eigenvalues --- 0.34246 0.34255 0.34266 0.34284 0.34326 Eigenvalues --- 0.34331 0.34336 0.34340 0.34346 0.34366 Eigenvalues --- 0.34373 0.34377 0.34407 0.34411 0.34420 Eigenvalues --- 0.34425 0.34427 0.34441 0.34448 0.34455 Eigenvalues --- 0.34463 0.34512 0.34521 0.34563 0.34566 Eigenvalues --- 0.34596 0.34616 0.34636 0.34655 0.34658 Eigenvalues --- 0.34679 0.34734 0.34789 0.34891 0.34966 Eigenvalues --- 0.35470 0.35583 0.35612 0.35708 0.35861 Eigenvalues --- 0.36139 0.36242 0.36358 0.36803 0.37124 Eigenvalues --- 0.37277 0.37450 0.37882 0.38221 0.38693 Eigenvalues --- 0.39397 0.39508 0.40398 0.41595 0.42191 Eigenvalues --- 0.42305 0.42431 0.43649 0.43962 0.44654 Eigenvalues --- 0.44713 0.44996 0.45258 0.45367 0.45478 Eigenvalues --- 0.45743 0.45942 0.45995 0.46042 0.46078 Eigenvalues --- 0.46592 0.47218 0.47656 0.48502 0.48617 Eigenvalues --- 0.48809 0.49031 0.49082 0.49285 0.49363 Eigenvalues --- 0.50077 0.51306 0.51392 0.51972 0.52148 Eigenvalues --- 0.52292 0.53280 0.53905 0.54318 0.56194 Eigenvalues --- 0.58462 0.63929 0.76456 0.81238 0.82804 Eigenvalues --- 0.84647 0.88009 0.89517 0.90730 0.91308 Eigenvalues --- 0.91575 0.92240 0.92953 1.14163 1.42361 Eigenvalues --- 4.40730 32.87546 RFO step: Lambda=-2.94169712D-03 EMin= 1.25732879D-03 Quartic linear search produced a step of -0.02631. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.10595239 RMS(Int)= 0.00250066 Iteration 2 RMS(Cart)= 0.00647109 RMS(Int)= 0.00006772 Iteration 3 RMS(Cart)= 0.00002410 RMS(Int)= 0.00006736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006736 ITry= 1 IFail=0 DXMaxC= 7.22D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98312 -0.00023 -0.00004 0.00118 0.00114 1.98426 R2 2.75282 -0.00043 0.00008 -0.00718 -0.00709 2.74573 R3 2.59659 0.00028 0.00009 -0.00406 -0.00397 2.59262 R4 2.07293 -0.00008 0.00003 -0.00166 -0.00163 2.07130 R5 2.91438 0.00107 -0.00000 -0.00162 -0.00162 2.91276 R6 2.91457 0.00016 -0.00001 0.00052 0.00051 2.91509 R7 2.07526 -0.00009 0.00000 -0.00042 -0.00042 2.07484 R8 2.06686 0.00030 0.00001 0.00017 0.00018 2.06704 R9 2.88892 -0.00042 -0.00002 0.00284 0.00282 2.89173 R10 2.06186 -0.00002 0.00000 -0.00032 -0.00032 2.06154 R11 2.06744 -0.00005 -0.00000 -0.00009 -0.00009 2.06735 R12 3.48717 -0.00115 -0.00006 0.00384 0.00377 3.49095 R13 3.45012 -0.00023 -0.00001 -0.00076 -0.00077 3.44935 R14 4.69131 -0.00038 -0.00018 0.00416 0.00398 4.69529 R15 2.06602 0.00009 0.00001 0.00001 0.00002 2.06604 R16 2.06357 -0.00012 0.00001 -0.00067 -0.00067 2.06291 R17 2.06750 -0.00002 0.00001 -0.00042 -0.00042 2.06708 R18 2.32573 -0.00032 0.00000 -0.00023 -0.00023 2.32551 R19 2.56623 0.00030 0.00001 -0.00056 -0.00055 2.56568 R20 1.91892 -0.00002 -0.00002 0.00069 0.00068 1.91959 R21 2.76272 -0.00006 0.00001 -0.00148 -0.00147 2.76124 R22 2.59699 0.00012 -0.00003 0.00240 0.00236 2.59935 R23 2.06820 0.00005 -0.00001 0.00067 0.00066 2.06886 R24 2.91762 -0.00074 0.00001 -0.00205 -0.00205 2.91558 R25 2.90630 0.00002 0.00001 -0.00014 -0.00013 2.90618 R26 2.06963 -0.00003 0.00003 -0.00141 -0.00138 2.06825 R27 2.06726 0.00012 -0.00002 0.00144 0.00142 2.06868 R28 3.45984 -0.00041 -0.00002 -0.00159 -0.00161 3.45824 R29 3.59517 -0.00074 -0.00027 0.00468 0.00440 3.59957 R30 2.33145 0.00050 -0.00002 0.00109 0.00107 2.33253 R31 2.54956 -0.00076 0.00002 -0.00287 -0.00284 2.54672 R32 1.91401 -0.00010 0.00002 -0.00105 -0.00103 1.91298 R33 2.74964 -0.00074 0.00000 -0.00101 -0.00101 2.74863 R34 2.58345 0.00002 0.00001 0.00036 0.00037 2.58382 R35 2.07054 0.00004 0.00001 -0.00035 -0.00034 2.07020 R36 2.90486 0.00037 0.00003 -0.00019 -0.00015 2.90471 R37 2.91298 -0.00027 -0.00004 0.00205 0.00203 2.91501 R38 2.06722 0.00006 -0.00001 0.00039 0.00038 2.06760 R39 2.06659 -0.00000 0.00000 -0.00016 -0.00016 2.06643 R40 3.47986 -0.00007 0.00001 -0.00044 -0.00042 3.47944 R41 3.57590 -0.00013 -0.00009 0.00136 0.00128 3.57717 R42 2.33476 0.00061 -0.00001 0.00045 0.00044 2.33519 R43 2.56260 0.00060 0.00004 -0.00058 -0.00053 2.56208 R44 1.93217 0.00027 0.00001 -0.00096 -0.00094 1.93123 R45 2.75626 0.00081 0.00007 -0.00259 -0.00251 2.75374 R46 2.06806 -0.00006 -0.00001 0.00011 0.00010 2.06816 R47 2.91212 0.00056 0.00002 0.00032 0.00034 2.91246 R48 2.91946 0.00084 0.00003 0.00068 0.00072 2.92017 R49 2.06213 0.00053 0.00004 -0.00161 -0.00157 2.06056 R50 2.07635 -0.00012 -0.00001 0.00038 0.00037 2.07672 R51 2.82670 0.00093 0.00003 0.00066 0.00069 2.82739 R52 2.62450 0.00013 0.00000 -0.00030 -0.00030 2.62421 R53 2.59423 0.00053 0.00001 0.00119 0.00120 2.59543 R54 1.90671 -0.00004 0.00000 -0.00011 -0.00011 1.90660 R55 2.57230 0.00003 -0.00000 -0.00068 -0.00068 2.57161 R56 2.03996 0.00005 -0.00000 0.00030 0.00029 2.04025 R57 2.49340 -0.00023 0.00000 -0.00011 -0.00011 2.49329 R58 2.60586 0.00062 -0.00001 0.00158 0.00157 2.60743 R59 3.85342 0.00040 -0.00002 0.00273 0.00271 3.85613 R60 2.03873 0.00007 -0.00000 0.00003 0.00003 2.03876 R61 2.33133 0.00025 -0.00000 0.00039 0.00039 2.33172 R62 2.57234 -0.00112 -0.00002 -0.00138 -0.00140 2.57095 R63 3.81551 0.00015 -0.00002 -0.00187 -0.00191 3.81360 R64 3.85707 0.00035 0.00003 -0.00078 -0.00077 3.85630 R65 3.84936 -0.00015 -0.00000 -0.00002 -0.00005 3.84931 R66 3.80866 -0.00036 -0.00006 0.00226 0.00216 3.81082 R67 2.63851 -0.00051 -0.00007 -0.00127 -0.00132 2.63720 R68 2.63590 0.00030 0.00007 -0.00399 -0.00390 2.63200 R69 2.06356 0.00013 0.00001 -0.00049 -0.00048 2.06308 R70 2.61976 -0.00019 0.00008 -0.00037 -0.00028 2.61948 R71 2.64599 -0.00065 -0.00002 0.00006 0.00005 2.64603 R72 2.05068 -0.00006 -0.00001 0.00011 0.00010 2.05078 R73 2.64003 0.00021 0.00003 -0.00072 -0.00067 2.63936 R74 2.63650 0.00008 -0.00000 -0.00111 -0.00110 2.63540 R75 2.05139 -0.00004 -0.00001 0.00057 0.00055 2.05194 R76 2.64493 0.00036 0.00003 -0.00023 -0.00018 2.64474 R77 2.62368 0.00008 -0.00004 0.00024 0.00022 2.62390 R78 2.05034 0.00003 0.00001 -0.00025 -0.00025 2.05009 R79 2.58855 0.00004 0.00007 0.00085 0.00093 2.58947 R80 2.59713 -0.00013 -0.00009 0.00014 0.00003 2.59716 R81 2.77307 0.00022 -0.00006 -0.00215 -0.00220 2.77087 R82 2.58331 0.00055 0.00001 0.00238 0.00240 2.58571 R83 2.83931 0.00021 -0.00001 0.00240 0.00239 2.84170 R84 2.75801 -0.00045 0.00005 -0.00008 -0.00003 2.75799 R85 2.83350 -0.00001 -0.00001 -0.00018 -0.00019 2.83332 R86 2.07076 -0.00027 -0.00000 -0.00045 -0.00045 2.07030 R87 2.07879 0.00026 0.00001 0.00026 0.00027 2.07906 R88 2.06202 -0.00029 -0.00001 -0.00027 -0.00028 2.06175 R89 2.92441 0.00093 -0.00002 0.00443 0.00441 2.92882 R90 2.06874 -0.00002 -0.00000 -0.00021 -0.00022 2.06853 R91 2.07159 0.00005 0.00001 -0.00020 -0.00018 2.07141 R92 2.93575 0.00094 0.00003 -0.00530 -0.00528 2.93048 R93 2.07732 -0.00022 0.00000 -0.00049 -0.00049 2.07684 R94 2.06777 0.00000 -0.00000 0.00029 0.00029 2.06806 R95 2.36020 0.00080 -0.00002 0.00266 0.00264 2.36284 R96 2.41693 0.00031 -0.00004 0.00150 0.00146 2.41839 R97 2.58753 0.00038 0.00000 0.00256 0.00255 2.59008 R98 2.59221 -0.00057 -0.00005 -0.00088 -0.00094 2.59127 R99 2.73185 -0.00021 0.00004 -0.00083 -0.00079 2.73106 R100 2.60926 -0.00009 -0.00004 0.00173 0.00170 2.61096 R101 2.83870 0.00017 0.00001 -0.00012 -0.00011 2.83859 R102 2.75768 -0.00012 0.00003 -0.00204 -0.00200 2.75567 R103 2.82766 -0.00070 0.00005 -0.00247 -0.00242 2.82524 R104 2.07175 -0.00004 0.00000 -0.00012 -0.00012 2.07164 R105 2.07787 0.00004 -0.00000 0.00012 0.00012 2.07799 R106 2.06632 0.00004 -0.00000 0.00030 0.00030 2.06661 R107 2.90086 0.00017 0.00005 -0.00115 -0.00110 2.89976 R108 2.06424 -0.00001 0.00001 -0.00027 -0.00026 2.06398 R109 2.06629 -0.00004 0.00001 -0.00060 -0.00060 2.06570 R110 2.06986 0.00000 -0.00000 0.00005 0.00004 2.06990 R111 2.07257 0.00011 0.00000 0.00026 0.00027 2.07284 R112 2.59671 0.00009 -0.00001 0.00222 0.00220 2.59891 R113 2.58212 -0.00030 -0.00002 -0.00144 -0.00147 2.58065 R114 2.73615 0.00011 0.00000 0.00067 0.00066 2.73682 R115 2.60567 0.00029 -0.00001 -0.00015 -0.00015 2.60552 R116 2.83855 0.00024 0.00001 0.00046 0.00047 2.83902 R117 2.75806 -0.00023 -0.00000 0.00052 0.00052 2.75858 R118 2.83159 0.00019 0.00004 -0.00136 -0.00132 2.83027 R119 2.07680 0.00004 -0.00000 0.00025 0.00024 2.07705 R120 2.07761 0.00002 -0.00000 0.00012 0.00012 2.07773 R121 2.06466 0.00010 -0.00000 0.00045 0.00044 2.06510 R122 2.90229 0.00015 0.00002 -0.00015 -0.00013 2.90216 R123 2.06252 -0.00002 0.00001 -0.00052 -0.00051 2.06201 R124 2.06628 0.00003 0.00000 0.00002 0.00002 2.06630 R125 2.07023 -0.00003 -0.00000 0.00004 0.00003 2.07027 R126 2.07226 0.00014 0.00000 0.00036 0.00036 2.07263 R127 2.58856 0.00003 0.00010 -0.00007 0.00002 2.58858 R128 2.58926 -0.00040 -0.00010 -0.00101 -0.00113 2.58813 R129 2.75846 0.00011 -0.00004 0.00089 0.00085 2.75932 R130 2.58214 0.00044 0.00001 0.00019 0.00021 2.58235 R131 2.83327 0.00025 0.00002 -0.00010 -0.00008 2.83320 R132 2.77350 -0.00061 0.00001 -0.00282 -0.00282 2.77068 R133 2.83095 0.00007 -0.00003 0.00010 0.00007 2.83102 R134 2.07804 0.00007 -0.00000 0.00023 0.00023 2.07827 R135 2.07740 0.00000 -0.00000 -0.00006 -0.00006 2.07734 R136 2.06800 -0.00000 0.00000 -0.00010 -0.00010 2.06790 R137 2.93582 0.00018 0.00000 -0.00051 -0.00051 2.93531 R138 2.07497 -0.00009 -0.00002 0.00062 0.00060 2.07557 R139 2.07531 0.00004 -0.00000 -0.00014 -0.00014 2.07517 R140 2.96849 0.00067 0.00002 0.00544 0.00545 2.97395 R141 2.07117 -0.00008 -0.00002 0.00046 0.00044 2.07162 R142 2.07616 -0.00021 -0.00001 -0.00045 -0.00046 2.07570 R143 2.36454 0.00084 -0.00002 0.00228 0.00226 2.36680 R144 2.39613 -0.00127 -0.00004 -0.00183 -0.00187 2.39425 R145 2.32796 0.00007 -0.00004 0.00220 0.00216 2.33012 R146 2.87635 -0.00024 0.00003 -0.00283 -0.00279 2.87356 R147 2.07608 -0.00015 0.00001 -0.00098 -0.00097 2.07511 R148 2.06504 -0.00003 -0.00001 0.00140 0.00139 2.06643 R149 2.07090 0.00071 -0.00005 0.00368 0.00364 2.07454 R150 1.91009 -0.00001 -0.00000 0.00011 0.00011 1.91020 R151 1.90494 0.00008 -0.00000 0.00034 0.00034 1.90527 R152 2.31301 -0.00021 0.00001 -0.00052 -0.00051 2.31250 R153 2.87904 -0.00008 -0.00000 -0.00087 -0.00087 2.87817 R154 2.06794 -0.00002 0.00000 -0.00007 -0.00007 2.06788 R155 2.06808 0.00000 0.00000 -0.00011 -0.00010 2.06798 R156 2.06912 0.00005 -0.00000 0.00018 0.00017 2.06930 R157 1.93188 0.00027 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-3.12963 -0.00011 -0.00016 0.00671 0.00654 -3.12310 D391 -3.11485 -0.00005 -0.00002 -0.00079 -0.00081 -3.11566 D392 0.01608 -0.00008 -0.00002 0.00094 0.00092 0.01700 D393 -0.01648 -0.00011 0.00010 -0.00937 -0.00927 -0.02575 D394 3.13015 0.00018 0.00026 -0.01107 -0.01082 3.11932 D395 3.12095 -0.00013 -0.00004 -0.00355 -0.00359 3.11736 D396 -0.01561 0.00015 0.00011 -0.00525 -0.00514 -0.02076 D397 3.12044 -0.00006 -0.00009 0.00556 0.00547 3.12591 D398 -0.00088 -0.00001 -0.00006 0.00249 0.00243 0.00155 D399 -0.01062 -0.00003 -0.00008 0.00385 0.00377 -0.00685 D400 -3.13194 0.00002 -0.00005 0.00078 0.00073 -3.13121 D401 0.00077 0.00012 0.00014 -0.00662 -0.00647 -0.00570 D402 -3.12613 0.00019 0.00019 -0.00968 -0.00949 -3.13562 D403 3.12114 0.00006 0.00011 -0.00342 -0.00330 3.11784 D404 -0.00576 0.00014 0.00016 -0.00648 -0.00631 -0.01207 D405 -0.98392 -0.00004 0.00006 -0.00182 -0.00176 -0.98568 D406 1.11269 -0.00005 0.00006 -0.00167 -0.00162 1.11107 D407 -3.08298 -0.00006 0.00005 -0.00146 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-0.05813 -0.05675 2.15678 D426 -2.03474 -0.00002 0.00142 -0.05279 -0.05136 -2.08611 D427 -1.96835 -0.00024 0.00117 -0.04775 -0.04657 -2.01492 D428 0.19760 -0.00039 0.00132 -0.05765 -0.05634 0.14126 D429 2.23252 -0.00023 0.00136 -0.05231 -0.05095 2.18156 D430 2.78921 0.00042 -0.00098 0.02223 0.02127 2.81048 D431 -0.38856 0.00030 -0.00162 0.09432 0.09270 -0.29586 D432 0.60257 0.00027 -0.00111 0.02886 0.02775 0.63032 D433 -2.57520 0.00015 -0.00175 0.10095 0.09919 -2.47602 D434 -1.37596 0.00036 -0.00126 0.03273 0.03148 -1.34448 D435 1.72946 0.00024 -0.00189 0.10482 0.10292 1.83237 D436 -1.96868 -0.00060 0.00277 -0.11657 -0.11380 -2.08249 D437 0.12019 -0.00019 0.00262 -0.10546 -0.10284 0.01735 D438 2.25605 -0.00008 0.00272 -0.10882 -0.10610 2.14995 D439 1.12190 -0.00095 0.00246 -0.12064 -0.11818 1.00372 D440 -3.07241 -0.00054 0.00231 -0.10953 -0.10722 3.10356 D441 -0.93655 -0.00042 0.00241 -0.11289 -0.11048 -1.04703 D442 -2.17089 -0.00010 0.00013 -0.00890 -0.00877 -2.17966 D443 -0.04529 -0.00012 0.00012 -0.00864 -0.00852 -0.05381 D444 2.07638 -0.00010 0.00013 -0.00881 -0.00868 2.06769 D445 0.94478 0.00004 0.00024 -0.00910 -0.00886 0.93592 D446 3.07038 0.00001 0.00023 -0.00884 -0.00862 3.06177 D447 -1.09113 0.00003 0.00024 -0.00902 -0.00878 -1.09991 D448 -0.85120 -0.00026 0.00074 -0.03934 -0.03860 -0.88980 D449 1.25300 -0.00026 0.00074 -0.04027 -0.03954 1.21346 D450 -2.95695 -0.00011 0.00066 -0.03618 -0.03552 -2.99247 D451 2.29343 -0.00019 0.00069 -0.03180 -0.03111 2.26232 D452 -1.88555 -0.00019 0.00069 -0.03274 -0.03205 -1.91760 D453 0.18769 -0.00005 0.00061 -0.02864 -0.02803 0.15966 Item Value Threshold Converged? Maximum Force 0.004141 0.002500 NO RMS Force 0.000491 0.001667 YES Maximum Displacement 0.721827 0.010000 NO RMS Displacement 0.106692 0.006667 NO Predicted change in Energy=-1.862365D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 13:34:59 2025, MaxMem= 4026531840 cpu: 7.2 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.579046 -1.637775 2.364995 2 1 0 16.314979 -2.018571 1.720052 3 6 0 15.029757 -0.323933 2.076473 4 1 0 15.029000 0.278326 2.992269 5 6 0 15.846295 0.375030 0.971700 6 1 0 16.039168 -0.354351 0.174008 7 1 0 15.230690 1.175814 0.551892 8 6 0 17.215660 0.915381 1.389423 9 1 0 17.832092 0.111056 1.793377 10 1 0 17.737452 1.320720 0.517495 11 16 0 17.218604 2.229838 2.687429 12 6 0 16.135959 3.468779 1.897060 13 1 0 15.107626 3.099448 1.859232 14 1 0 16.180889 4.366026 2.517232 15 1 0 16.497328 3.711141 0.893472 16 6 0 13.553220 -0.353531 1.630864 17 8 0 12.897272 0.677703 1.487074 18 7 0 21.256959 10.680902 0.075677 19 1 0 21.085864 10.617636 -0.923614 20 6 0 21.016154 9.434049 0.798474 21 1 0 20.013329 9.429885 1.237670 22 6 0 21.170176 8.243398 -0.170564 23 1 0 22.194041 8.202483 -0.555136 24 1 0 20.977939 7.309870 0.367894 25 16 0 20.042225 8.294145 -1.610747 26 6 0 21.979282 9.211163 1.976520 27 8 0 21.574201 8.604800 2.972402 28 7 0 21.391830 9.446290 6.128438 29 1 0 20.430836 9.434677 5.810446 30 6 0 21.822583 8.368043 7.004475 31 1 0 22.057671 8.764994 7.998098 32 6 0 20.741714 7.279544 7.102389 33 1 0 20.577900 6.821300 6.122442 34 1 0 21.090914 6.504098 7.789778 35 16 0 19.129546 7.964142 7.670198 36 6 0 23.136066 7.721619 6.518287 37 8 0 24.002573 7.359976 7.321663 38 7 0 23.241769 7.532858 5.179868 39 1 0 22.590266 7.988883 4.537999 40 6 0 24.470213 7.000914 4.604153 41 1 0 24.872278 6.286879 5.329588 42 6 0 24.226792 6.309198 3.248572 43 1 0 23.884811 7.055890 2.531304 44 1 0 25.198701 5.957909 2.874831 45 6 0 23.235901 5.188581 3.279246 46 7 0 23.558222 3.882544 3.623896 47 1 0 24.470731 3.538399 3.882410 48 6 0 22.431581 3.125279 3.528438 49 1 0 22.393686 2.065116 3.729126 50 7 0 21.407508 3.868288 3.154261 51 6 0 21.892586 5.150241 2.995737 52 1 0 21.245905 5.963758 2.706000 53 6 0 25.448967 8.190796 4.485246 54 8 0 25.595708 8.850394 3.452828 55 26 0 19.509774 3.173010 2.872948 56 6 0 20.408489 -0.043668 3.667420 57 6 0 20.246073 2.560387 -0.398046 58 6 0 18.491249 6.354545 2.057961 59 6 0 18.927472 3.819081 6.167270 60 7 0 20.216111 1.586279 1.845333 61 6 0 20.447849 0.322382 2.321314 62 6 0 20.758062 -0.604763 1.228546 63 6 0 20.794028 0.155797 0.091663 64 6 0 20.430812 1.512091 0.489877 65 6 0 21.056491 -0.272868 -1.320902 66 6 0 20.806511 -2.101031 1.370458 67 6 0 19.383389 -2.702142 1.494851 68 6 0 18.494100 -2.519271 0.237662 69 8 0 19.039488 -2.667256 -0.877710 70 8 0 17.254175 -2.284764 0.450667 71 7 0 19.361432 4.255828 1.149634 72 6 0 19.739363 3.830597 -0.097333 73 6 0 19.532864 4.871781 -1.078118 74 6 0 19.001022 5.949194 -0.395977 75 6 0 18.922570 5.546688 1.003415 76 6 0 19.855319 4.743213 -2.539573 77 6 0 18.581075 7.283406 -0.923908 78 6 0 17.532912 7.242682 -2.043882 79 7 0 18.786857 4.766667 3.915481 80 6 0 18.447994 5.998149 3.405553 81 6 0 18.074598 6.905417 4.470871 82 6 0 18.189710 6.191610 5.644864 83 6 0 18.647115 4.856725 5.270945 84 6 0 17.720258 8.350082 4.260082 85 6 0 17.939985 6.625691 7.056372 86 6 0 16.522489 7.149193 7.330596 87 7 0 19.664001 2.108306 4.578611 88 6 0 19.391849 2.550532 5.846196 89 6 0 19.645751 1.497004 6.824820 90 6 0 20.069477 0.402005 6.125672 91 6 0 20.060424 0.804559 4.715863 92 6 0 19.440467 1.634915 8.303546 93 6 0 20.464609 -0.962085 6.602612 94 6 0 19.466150 -2.093692 6.234806 95 6 0 20.097300 -3.237992 5.357934 96 8 0 19.456485 -4.314100 5.358368 97 8 0 21.193592 -2.965273 4.784336 98 1 0 20.010571 2.475587 8.725158 99 1 0 18.384034 1.806094 8.554672 100 1 0 19.755832 0.726658 8.826110 101 1 0 18.499748 8.859220 3.675914 102 1 0 16.777665 8.470435 3.706989 103 1 0 17.622608 8.884604 5.208225 104 1 0 20.790791 4.192374 -2.692088 105 1 0 19.073488 4.195771 -3.085668 106 1 0 19.975236 5.722582 -3.011193 107 1 0 20.125734 -0.340767 -1.894775 108 1 0 21.736866 0.424347 -1.832178 109 1 0 21.486825 -1.275071 -1.348209 110 1 0 19.019085 -2.539684 7.130904 111 1 0 18.623266 -1.691410 5.656678 112 1 0 16.283713 8.028261 6.725754 113 1 0 15.798923 6.363748 7.086196 114 1 0 16.400315 7.414214 8.387846 115 1 0 17.891249 6.695760 -2.919887 116 1 0 16.639011 6.730090 -1.672438 117 1 0 17.247790 8.254022 -2.358666 118 1 0 19.482388 -3.777297 1.699979 119 1 0 18.882601 -2.276561 2.369919 120 1 0 21.413635 -1.256139 6.134381 121 1 0 20.627683 -0.935619 7.688249 122 1 0 21.286779 -2.537896 0.489163 123 1 0 21.370318 -2.397478 2.262514 124 1 0 18.762111 4.008127 7.222657 125 1 0 18.170742 7.364019 1.818610 126 1 0 20.465468 2.353094 -1.440453 127 1 0 20.665086 -1.072190 3.928546 128 1 0 18.108445 5.781031 7.726312 129 1 0 18.178012 7.893232 -0.112379 130 6 0 15.410038 -2.196776 3.606451 131 8 0 14.711810 -1.678924 4.480927 132 6 0 16.090831 -3.543687 3.792569 133 1 0 15.319467 -4.290581 4.022728 134 1 0 16.634434 -3.856573 2.896823 135 1 0 16.787902 -3.531101 4.640565 136 7 0 13.061879 -1.591291 1.366512 137 1 0 13.640255 -2.396373 1.564259 138 1 0 12.088806 -1.692221 1.122660 139 6 0 20.981209 11.890268 0.670185 140 8 0 20.779419 12.006875 1.871509 141 6 0 20.977832 13.092393 -0.265015 142 1 0 21.674705 13.842646 0.120888 143 1 0 21.250557 12.847022 -1.296019 144 1 0 19.978546 13.540109 -0.257493 145 7 0 23.255431 9.605328 1.796864 146 1 0 23.980425 9.362512 2.476036 147 1 0 23.505064 10.120651 0.965663 148 6 0 22.152912 10.571210 5.970888 149 8 0 23.284546 10.654391 6.446531 150 6 0 21.495533 11.693908 5.188389 151 1 0 21.088695 11.348945 4.233468 152 1 0 20.674412 12.131803 5.770310 153 1 0 22.240066 12.468389 4.996323 154 7 0 26.111199 8.463329 5.642007 155 1 0 25.708379 8.077198 6.497484 156 1 0 26.513761 9.391145 5.708853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332483 0.0151394 0.0136749 Leave Link 202 at Tue Apr 1 13:34:59 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18813.0994638634 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 13:34:59 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75492 LenP2D= 219565. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1305 1294 1296 1297 1305 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 13:35:02 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 13:35:02 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001767 -0.007019 -0.007829 Rot= 1.000000 -0.000667 -0.000151 -0.000291 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98692810873 Leave Link 401 at Tue Apr 1 13:35:13 2025, MaxMem= 4026531840 cpu: 189.2 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.79027660135 DIIS: error= 4.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.79027660135 IErMin= 1 ErrMin= 4.00D-03 ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-02 BMatP= 5.05D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.814 Goal= None Shift= 0.000 GapD= 0.814 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.92D-04 MaxDP=3.69D-02 OVMax= 3.88D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.92D-04 CP: 9.99D-01 E= -5072.87246165467 Delta-E= -0.082185053314 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87246165467 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 5.05D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.194D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.102D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=1.35D-02 DE=-8.22D-02 OVMax= 2.33D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.24D-05 CP: 9.99D-01 1.03D+00 E= -5072.86987289966 Delta-E= 0.002588755007 Rises=F Damp=F DIIS: error= 3.63D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87246165467 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 3.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-03 BMatP= 1.83D-03 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.448D-01 0.679D+00 0.366D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.638D-02 0.691D+00 0.315D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.16D-05 MaxDP=9.63D-03 DE= 2.59D-03 OVMax= 1.67D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 9.99D-01 1.05D+00 4.36D-01 E= -5072.87434897872 Delta-E= -0.004476079055 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87434897872 IErMin= 4 ErrMin= 3.04D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: -0.257D-01 0.338D+00 0.179D+00 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.257D-01 0.337D+00 0.179D+00 0.510D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.53D-03 DE=-4.48D-03 OVMax= 7.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 9.99D-01 1.06D+00 4.35D-01 5.34D-01 E= -5072.87435690266 Delta-E= -0.000007923940 Rises=F Damp=F DIIS: error= 5.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87435690266 IErMin= 4 ErrMin= 3.04D-04 ErrMax= 5.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: -0.134D-01 0.160D+00 0.837D-01 0.455D+00 0.315D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.489D+00 0.511D+00 Coeff: -0.398D-02 0.475D-01 0.249D-01 0.479D+00 0.453D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=3.43D-03 DE=-7.92D-06 OVMax= 6.49D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.80D-06 CP: 9.99D-01 1.06D+00 4.31D-01 6.77D-01 2.72D-01 E= -5072.87438825153 Delta-E= -0.000031348871 Rises=F Damp=F DIIS: error= 5.94D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87438825153 IErMin= 4 ErrMin= 3.04D-04 ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 EnCoef did 8 forward-backward iterations Coeff-Com: -0.501D-02 0.498D-01 0.243D-01 0.305D+00 0.383D+00 0.244D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.180D+00 0.423D+00 0.397D+00 Coeff: -0.149D-02 0.148D-01 0.724D-02 0.217D+00 0.411D+00 0.352D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=2.08D-03 DE=-3.13D-05 OVMax= 4.08D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 9.99D-01 1.06D+00 4.23D-01 7.99D-01 4.71D-01 CP: 2.27D-01 E= -5072.87447113211 Delta-E= -0.000082880586 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87447113211 IErMin= 7 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.149D-02 0.935D-02 0.538D-02 0.152D+00 0.283D+00 0.275D+00 Coeff-Com: 0.278D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.102D+00 0.250D+00 Coeff-En: 0.648D+00 Coeff: -0.149D-02 0.933D-02 0.537D-02 0.151D+00 0.282D+00 0.274D+00 Coeff: 0.279D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=6.74D-04 DE=-8.29D-05 OVMax= 2.59D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 9.99D-01 1.06D+00 4.35D-01 7.25D-01 5.72D-01 CP: 4.47D-01 3.83D-01 E= -5072.87449709286 Delta-E= -0.000025960751 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87449709286 IErMin= 8 ErrMin= 3.03D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 2.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.102D-01-0.431D-02 0.177D-01 0.964D-01 0.136D+00 Coeff-Com: 0.224D+00 0.539D+00 Coeff: 0.496D-03-0.102D-01-0.431D-02 0.177D-01 0.964D-01 0.136D+00 Coeff: 0.224D+00 0.539D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=5.29D-04 DE=-2.60D-05 OVMax= 7.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 9.99D-01 1.06D+00 4.35D-01 7.48D-01 5.72D-01 CP: 4.80D-01 5.79D-01 1.00D+00 E= -5072.87449933441 Delta-E= -0.000002241544 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87449933441 IErMin= 9 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-03-0.673D-02-0.311D-02-0.268D-01-0.199D-01-0.569D-03 Coeff-Com: 0.401D-01 0.251D+00 0.766D+00 Coeff: 0.545D-03-0.673D-02-0.311D-02-0.268D-01-0.199D-01-0.569D-03 Coeff: 0.401D-01 0.251D+00 0.766D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=5.18D-04 DE=-2.24D-06 OVMax= 7.72D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.64D-07 CP: 9.99D-01 1.06D+00 4.36D-01 7.53D-01 5.96D-01 CP: 5.19D-01 6.66D-01 1.40D+00 1.32D+00 E= -5072.87450031529 Delta-E= -0.000000980883 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87450031529 IErMin=10 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03 0.945D-03 0.277D-03-0.258D-01-0.620D-01-0.714D-01 Coeff-Com: -0.913D-01-0.133D+00 0.489D+00 0.892D+00 Coeff: 0.117D-03 0.945D-03 0.277D-03-0.258D-01-0.620D-01-0.714D-01 Coeff: -0.913D-01-0.133D+00 0.489D+00 0.892D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=6.12D-04 DE=-9.81D-07 OVMax= 9.04D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 9.99D-01 1.06D+00 4.36D-01 7.61D-01 6.15D-01 CP: 5.65D-01 7.86D-01 1.79D+00 2.00D+00 1.19D+00 E= -5072.87450101223 Delta-E= -0.000000696935 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87450101223 IErMin=11 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-08 BMatP= 7.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.509D-02 0.220D-02-0.815D-02-0.438D-01-0.634D-01 Coeff-Com: -0.103D+00-0.259D+00 0.431D-03 0.779D+00 0.692D+00 Coeff: -0.233D-03 0.509D-02 0.220D-02-0.815D-02-0.438D-01-0.634D-01 Coeff: -0.103D+00-0.259D+00 0.431D-03 0.779D+00 0.692D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=4.88D-04 DE=-6.97D-07 OVMax= 7.22D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 9.99D-01 1.06D+00 4.37D-01 7.68D-01 6.32D-01 CP: 5.94D-01 8.72D-01 2.12D+00 2.51D+00 1.76D+00 CP: 8.35D-01 E= -5072.87450128585 Delta-E= -0.000000273623 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87450128585 IErMin=12 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-09 BMatP= 5.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.290D-02 0.126D-02 0.643D-03-0.134D-01-0.233D-01 Coeff-Com: -0.437D-01-0.130D+00-0.109D+00 0.282D+00 0.432D+00 0.601D+00 Coeff: -0.164D-03 0.290D-02 0.126D-02 0.643D-03-0.134D-01-0.233D-01 Coeff: -0.437D-01-0.130D+00-0.109D+00 0.282D+00 0.432D+00 0.601D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.45D-04 DE=-2.74D-07 OVMax= 2.16D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.15D-08 CP: 9.99D-01 1.06D+00 4.37D-01 7.70D-01 6.36D-01 CP: 6.03D-01 8.95D-01 2.21D+00 2.67D+00 1.89D+00 CP: 1.04D+00 7.41D-01 E= -5072.87450131132 Delta-E= -0.000000025473 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87450131132 IErMin=13 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 9.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-04 0.958D-03 0.410D-03 0.185D-02-0.920D-03-0.381D-02 Coeff-Com: -0.101D-01-0.376D-01-0.724D-01 0.412D-01 0.160D+00 0.400D+00 Coeff-Com: 0.520D+00 Coeff: -0.644D-04 0.958D-03 0.410D-03 0.185D-02-0.920D-03-0.381D-02 Coeff: -0.101D-01-0.376D-01-0.724D-01 0.412D-01 0.160D+00 0.400D+00 Coeff: 0.520D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.55D-08 MaxDP=3.89D-05 DE=-2.55D-08 OVMax= 5.65D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 9.99D-01 1.06D+00 4.37D-01 7.70D-01 6.37D-01 CP: 6.05D-01 9.02D-01 2.24D+00 2.70D+00 1.95D+00 CP: 1.06D+00 9.25D-01 6.60D-01 E= -5072.87450131554 Delta-E= -0.000000004216 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87450131554 IErMin=14 ErrMin= 6.31D-07 ErrMax= 6.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-05-0.183D-04-0.150D-04 0.111D-02 0.250D-02 0.281D-02 Coeff-Com: 0.323D-02 0.446D-02-0.252D-01-0.381D-01 0.111D-01 0.140D+00 Coeff-Com: 0.367D+00 0.531D+00 Coeff: -0.705D-05-0.183D-04-0.150D-04 0.111D-02 0.250D-02 0.281D-02 Coeff: 0.323D-02 0.446D-02-0.252D-01-0.381D-01 0.111D-01 0.140D+00 Coeff: 0.367D+00 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=1.47D-05 DE=-4.22D-09 OVMax= 2.06D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 9.99D-01 1.06D+00 4.37D-01 7.70D-01 6.37D-01 CP: 6.06D-01 9.03D-01 2.24D+00 2.71D+00 1.96D+00 CP: 1.10D+00 9.42D-01 8.58D-01 7.79D-01 E= -5072.87450131631 Delta-E= -0.000000000775 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87450131631 IErMin=15 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 6.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-05-0.173D-03-0.780D-04 0.432D-03 0.183D-02 0.249D-02 Coeff-Com: 0.386D-02 0.913D-02-0.429D-02-0.318D-01-0.201D-01 0.250D-01 Coeff-Com: 0.153D+00 0.351D+00 0.509D+00 Coeff: 0.609D-05-0.173D-03-0.780D-04 0.432D-03 0.183D-02 0.249D-02 Coeff: 0.386D-02 0.913D-02-0.429D-02-0.318D-01-0.201D-01 0.250D-01 Coeff: 0.153D+00 0.351D+00 0.509D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=5.21D-06 DE=-7.75D-10 OVMax= 9.31D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 9.99D-01 1.06D+00 4.37D-01 7.70D-01 6.37D-01 CP: 6.06D-01 9.04D-01 2.24D+00 2.72D+00 1.96D+00 CP: 1.10D+00 9.73D-01 8.93D-01 9.91D-01 8.82D-01 E= -5072.87450131591 Delta-E= 0.000000000407 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87450131631 IErMin=16 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-05-0.122D-03-0.517D-04-0.577D-04 0.521D-03 0.891D-03 Coeff-Com: 0.181D-02 0.522D-02 0.563D-02-0.104D-01-0.193D-01-0.304D-01 Coeff-Com: -0.157D-01 0.738D-01 0.386D+00 0.602D+00 Coeff: 0.693D-05-0.122D-03-0.517D-04-0.577D-04 0.521D-03 0.891D-03 Coeff: 0.181D-02 0.522D-02 0.563D-02-0.104D-01-0.193D-01-0.304D-01 Coeff: -0.157D-01 0.738D-01 0.386D+00 0.602D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=5.53D-06 DE= 4.07D-10 OVMax= 1.06D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 9.99D-01 1.06D+00 4.37D-01 7.70D-01 6.37D-01 CP: 6.06D-01 9.04D-01 2.25D+00 2.72D+00 1.96D+00 CP: 1.10D+00 9.92D-01 9.52D-01 1.10D+00 1.31D+00 CP: 8.93D-01 E= -5072.87450131602 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.87450131631 IErMin=17 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 4.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-05 0.118D-05 0.340D-05-0.325D-03-0.673D-03-0.753D-03 Coeff-Com: -0.785D-03-0.994D-03 0.763D-02 0.105D-01-0.475D-02-0.427D-01 Coeff-Com: -0.108D+00-0.150D+00 0.369D-01 0.537D+00 0.717D+00 Coeff: 0.226D-05 0.118D-05 0.340D-05-0.325D-03-0.673D-03-0.753D-03 Coeff: -0.785D-03-0.994D-03 0.763D-02 0.105D-01-0.475D-02-0.427D-01 Coeff: -0.108D+00-0.150D+00 0.369D-01 0.537D+00 0.717D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=6.49D-06 DE=-1.13D-10 OVMax= 1.26D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 4.67D-09 CP: 9.99D-01 1.06D+00 4.37D-01 7.70D-01 6.37D-01 CP: 6.06D-01 9.04D-01 2.25D+00 2.72D+00 1.96D+00 CP: 1.11D+00 1.01D+00 1.00D+00 1.27D+00 1.61D+00 CP: 1.47D+00 9.55D-01 E= -5072.87450131793 Delta-E= -0.000000001906 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.87450131793 IErMin=18 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-12 BMatP= 2.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05 0.579D-04 0.265D-04-0.209D-03-0.743D-03-0.985D-03 Coeff-Com: -0.147D-02-0.325D-02 0.274D-02 0.126D-01 0.631D-02-0.161D-01 Coeff-Com: -0.707D-01-0.144D+00-0.163D+00 0.923D-01 0.527D+00 0.759D+00 Coeff: -0.147D-05 0.579D-04 0.265D-04-0.209D-03-0.743D-03-0.985D-03 Coeff: -0.147D-02-0.325D-02 0.274D-02 0.126D-01 0.631D-02-0.161D-01 Coeff: -0.707D-01-0.144D+00-0.163D+00 0.923D-01 0.527D+00 0.759D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=4.92D-06 DE=-1.91D-09 OVMax= 9.44D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.34D-09 CP: 9.99D-01 1.06D+00 4.37D-01 7.70D-01 6.37D-01 CP: 6.06D-01 9.04D-01 2.25D+00 2.72D+00 1.97D+00 CP: 1.11D+00 1.02D+00 1.04D+00 1.38D+00 1.89D+00 CP: 1.76D+00 1.39D+00 9.42D-01 E= -5072.87450131685 Delta-E= 0.000000001077 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -5072.87450131793 IErMin=19 ErrMin= 3.28D-08 ErrMax= 3.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 6.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.354D-04 0.155D-04-0.624D-04-0.317D-03-0.449D-03 Coeff-Com: -0.740D-03-0.181D-02 0.631D-04 0.544D-02 0.509D-02-0.668D-03 Coeff-Com: -0.201D-01-0.564D-01-0.109D+00-0.592D-01 0.172D+00 0.464D+00 Coeff-Com: 0.603D+00 Coeff: -0.140D-05 0.354D-04 0.155D-04-0.624D-04-0.317D-03-0.449D-03 Coeff: -0.740D-03-0.181D-02 0.631D-04 0.544D-02 0.509D-02-0.668D-03 Coeff: -0.201D-01-0.564D-01-0.109D+00-0.592D-01 0.172D+00 0.464D+00 Coeff: 0.603D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=1.52D-06 DE= 1.08D-09 OVMax= 2.78D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 9.72D-10 CP: 9.99D-01 1.06D+00 4.37D-01 7.70D-01 6.37D-01 CP: 6.06D-01 9.04D-01 2.25D+00 2.72D+00 1.97D+00 CP: 1.12D+00 1.03D+00 1.05D+00 1.41D+00 1.96D+00 CP: 1.86D+00 1.49D+00 1.15D+00 7.99D-01 E= -5072.87450131628 Delta-E= 0.000000000571 Rises=F Damp=F DIIS: error= 8.77D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -5072.87450131793 IErMin=20 ErrMin= 8.77D-09 ErrMax= 8.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-06 0.989D-05 0.405D-05 0.116D-05-0.549D-04-0.832D-04 Coeff-Com: -0.168D-03-0.451D-03-0.407D-03 0.894D-03 0.176D-02 0.231D-02 Coeff-Com: 0.679D-03-0.741D-02-0.340D-01-0.496D-01 0.868D-02 0.133D+00 Coeff-Com: 0.341D+00 0.603D+00 Coeff: -0.535D-06 0.989D-05 0.405D-05 0.116D-05-0.549D-04-0.832D-04 Coeff: -0.168D-03-0.451D-03-0.407D-03 0.894D-03 0.176D-02 0.231D-02 Coeff: 0.679D-03-0.741D-02-0.340D-01-0.496D-01 0.868D-02 0.133D+00 Coeff: 0.341D+00 0.603D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.20D-10 MaxDP=3.99D-07 DE= 5.71D-10 OVMax= 6.52D-07 SCF Done: E(RB3LYP) = -5072.87450132 A.U. after 20 cycles NFock= 20 Conv=0.92D-09 -V/T= 2.0158 KE= 4.994091785608D+03 PE=-4.961061749163D+04 EE= 2.073055174084D+04 Leave Link 502 at Tue Apr 1 13:43:12 2025, MaxMem= 4026531840 cpu: 8599.5 elap: 478.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 13:43:12 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75492 LenP2D= 219565. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 13:43:13 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 13:43:13 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 13:44:32 2025, MaxMem= 4026531840 cpu: 1431.5 elap: 79.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.07303209D+01 4.96151236D-01-1.33219599D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001804009 -0.002633782 0.010750110 2 1 -0.000268794 0.002839790 -0.002179114 3 6 0.000693482 0.000105120 -0.000737724 4 1 0.000320109 -0.000000330 0.000588668 5 6 -0.000815307 0.002414901 -0.001861997 6 1 0.000571741 0.000416964 0.000989960 7 1 -0.000156988 0.000967079 0.000216484 8 6 -0.001203884 -0.000320811 0.000037355 9 1 -0.000467679 0.000284140 0.000188063 10 1 -0.000650525 -0.000545961 0.000182537 11 16 -0.000598474 0.000153129 -0.000084451 12 6 -0.000134253 -0.000241090 0.000170468 13 1 -0.000008375 -0.000191115 -0.000497843 14 1 0.000219863 0.000233424 0.000057170 15 1 -0.000342870 0.000020813 -0.000026639 16 6 0.000588060 0.000661424 -0.000085909 17 8 -0.000161196 -0.000405242 0.000390465 18 7 0.000398436 0.001006331 0.000899570 19 1 0.000060782 0.000051377 0.000350608 20 6 0.000186732 -0.000385320 0.000129704 21 1 0.000090060 0.000133139 -0.000210341 22 6 -0.000537950 -0.000279897 0.000623565 23 1 0.000334829 0.000626773 -0.000215605 24 1 0.000399090 0.000255431 -0.000529158 25 16 -0.000023251 -0.001033219 0.000113286 26 6 -0.001347180 0.000969468 -0.001190720 27 8 0.001691823 -0.000286893 0.001729807 28 7 0.000992686 -0.000005106 0.000546808 29 1 0.000011574 -0.000283988 -0.000546075 30 6 0.000443927 0.000367877 -0.000278921 31 1 0.000090191 -0.000113088 0.000114587 32 6 -0.000304078 -0.000332134 -0.000201682 33 1 -0.000037893 0.000019885 -0.000013307 34 1 -0.000057173 0.000068576 0.000172509 35 16 0.000012712 -0.000467416 0.000275748 36 6 -0.000262921 0.000728881 0.000226002 37 8 -0.000676899 -0.000362377 0.000922836 38 7 0.000095424 0.000092337 -0.000019525 39 1 -0.002956702 -0.000201515 -0.000270252 40 6 0.001149289 0.000030013 0.000209374 41 1 -0.000059757 -0.000025198 -0.000227352 42 6 -0.000088588 -0.000096256 0.000739982 43 1 -0.000025688 0.000398197 -0.001085160 44 1 -0.000255009 0.000168270 0.000164348 45 6 -0.000320731 -0.000367293 -0.000074149 46 7 0.000227469 0.000038723 -0.000287197 47 1 0.000004733 -0.000114884 -0.000069489 48 6 -0.000330006 -0.000514738 0.000642220 49 1 -0.000031653 0.000038714 0.000009956 50 7 0.000516856 0.000714480 -0.000678536 51 6 0.000042650 -0.000418285 0.000259850 52 1 -0.000112377 -0.000086554 0.000172506 53 6 0.002351282 -0.000906544 0.002030510 54 8 -0.001976574 -0.000112752 -0.000858664 55 26 -0.000465780 -0.001070925 0.000381586 56 6 -0.000480523 -0.000386298 -0.001043433 57 6 0.000008410 0.000110195 -0.000185613 58 6 -0.000439194 -0.000106440 0.000117424 59 6 0.000131510 -0.000176991 -0.000258895 60 7 0.001464116 0.000064707 -0.000256404 61 6 -0.000925523 -0.000250011 -0.000367444 62 6 -0.000334797 0.000016794 -0.000455427 63 6 0.000168128 -0.000614875 0.000644125 64 6 0.000288580 -0.000119744 0.000949528 65 6 -0.001078066 -0.000521002 0.000281914 66 6 -0.000168548 -0.000051606 -0.000031961 67 6 -0.000377180 0.001961274 0.000917229 68 6 0.003656281 -0.005106871 -0.002784613 69 8 -0.001484002 0.002840912 0.001795466 70 8 0.003802856 -0.002922338 -0.005999050 71 7 0.000358251 -0.000060683 -0.000057779 72 6 0.000325689 0.001202081 0.000166009 73 6 -0.000729672 -0.000149563 -0.000174740 74 6 0.000384028 -0.000097296 -0.000256675 75 6 0.000039637 -0.001121296 -0.000302313 76 6 -0.000090798 -0.000038163 -0.000232986 77 6 0.000282927 0.000134560 -0.001014114 78 6 -0.000676355 -0.000213681 0.000234323 79 7 0.000176641 -0.000157464 -0.000971947 80 6 0.000162563 -0.000056988 0.001367027 81 6 0.000313136 0.000054564 0.000178237 82 6 -0.000234668 -0.000475183 -0.000370878 83 6 -0.000031792 0.000678756 -0.000580589 84 6 0.000144372 0.000214103 -0.000171151 85 6 -0.000002723 0.001052982 -0.000163103 86 6 -0.000288541 0.000017738 0.000373165 87 7 -0.000460573 -0.000144607 -0.000038844 88 6 -0.000325595 -0.000420664 0.000538630 89 6 0.000333943 0.000216180 0.000461543 90 6 -0.000404354 0.000244493 -0.000661944 91 6 0.001129958 0.001234687 0.000181751 92 6 0.000101368 0.000222581 0.000231058 93 6 -0.000741092 -0.000087213 0.000472920 94 6 -0.001377094 0.001026409 -0.002859758 95 6 0.003733433 -0.007429079 0.009117478 96 8 -0.001679325 0.003606848 -0.002995317 97 8 -0.001582233 0.001467966 -0.003400175 98 1 -0.000073898 0.000006198 0.000081600 99 1 0.000015934 0.000069083 0.000051892 100 1 -0.000023082 -0.000052629 0.000022555 101 1 -0.000078454 -0.000185630 0.000171482 102 1 -0.000134751 -0.000071452 0.000146208 103 1 -0.000010190 0.000086092 -0.000090649 104 1 -0.000088023 -0.000165311 0.000132473 105 1 0.000014739 0.000106245 -0.000162178 106 1 -0.000023695 -0.000031437 -0.000059877 107 1 -0.000366255 0.000221628 -0.000273742 108 1 -0.000189298 -0.000499698 -0.000069484 109 1 0.000719576 -0.000306402 0.000176811 110 1 0.000859129 -0.000673550 -0.000280137 111 1 -0.000148443 0.001090620 0.000764829 112 1 0.000096389 -0.000098290 -0.000064438 113 1 0.000097175 -0.000004428 -0.000058058 114 1 -0.000138901 0.000048918 0.000063240 115 1 0.000173155 -0.000082224 0.000038672 116 1 -0.000136675 -0.000013615 -0.000127310 117 1 0.000009901 0.000043241 0.000061175 118 1 0.000318320 0.000271192 -0.000448432 119 1 0.000092148 -0.000308960 0.000671452 120 1 -0.000240992 0.000101021 0.000072231 121 1 -0.000344944 0.000417418 0.000129862 122 1 -0.000233006 -0.000302603 -0.000077563 123 1 0.000420070 0.000010986 0.000155541 124 1 -0.000160961 0.000018104 0.000073068 125 1 0.000125597 -0.000313740 0.000421341 126 1 -0.000009384 0.000245990 0.000016646 127 1 0.001065532 0.000246977 -0.000334927 128 1 0.000278650 -0.000078089 0.000051628 129 1 -0.000079814 -0.000129180 0.000072362 130 6 -0.001636798 0.004305241 -0.003404105 131 8 -0.000660403 -0.001342762 0.001655922 132 6 0.000684751 -0.001481652 0.000840346 133 1 0.000255459 0.000214260 0.000176182 134 1 0.000556139 -0.000296186 0.000760678 135 1 0.000700701 0.000724678 -0.002276677 136 7 -0.000656604 -0.000530624 -0.000660949 137 1 -0.000259978 0.000234457 -0.000409564 138 1 -0.000049239 -0.000081534 0.000262205 139 6 0.000660302 -0.000314278 -0.000542117 140 8 -0.000084057 -0.000193903 0.000179680 141 6 -0.000200459 0.000007756 -0.000067659 142 1 -0.000021995 -0.000053333 0.000054786 143 1 0.000024199 0.000025717 -0.000016825 144 1 -0.000015306 0.000071767 -0.000121859 145 7 -0.001308511 -0.000659108 0.000024266 146 1 0.002175072 0.002074095 -0.001736989 147 1 0.000590583 0.000238047 0.000352926 148 6 -0.000376311 -0.000052130 0.001337969 149 8 -0.000078674 -0.000312408 -0.000663594 150 6 0.000226750 0.000349787 -0.000410208 151 1 0.000000294 -0.000019951 -0.000249289 152 1 -0.000124842 -0.000286868 0.000012729 153 1 0.000012284 0.000023171 0.000143763 154 7 -0.000030161 -0.000114542 -0.000236101 155 1 -0.000323467 0.000438828 -0.000382735 156 1 0.000030307 -0.000297319 -0.000400564 ------------------------------------------------------------------- Cartesian Forces: Max 0.010750110 RMS 0.001170688 Leave Link 716 at Tue Apr 1 13:44:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037460002 RMS 0.003110170 Search for a local minimum. Step number 15 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31102D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 15 14 DE= 2.61D-03 DEPred=-1.86D-03 R=-1.40D+00 Trust test=-1.40D+00 RLast= 5.41D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00228 0.00230 0.00231 0.00233 Eigenvalues --- 0.00236 0.00240 0.00243 0.00246 0.00259 Eigenvalues --- 0.00268 0.00274 0.00283 0.00297 0.00322 Eigenvalues --- 0.00340 0.00366 0.00401 0.00449 0.00534 Eigenvalues --- 0.00538 0.00602 0.00756 0.00769 0.00772 Eigenvalues --- 0.00782 0.00792 0.00793 0.00891 0.00920 Eigenvalues --- 0.00946 0.00955 0.01033 0.01049 0.01078 Eigenvalues --- 0.01084 0.01115 0.01121 0.01134 0.01189 Eigenvalues --- 0.01223 0.01242 0.01281 0.01339 0.01366 Eigenvalues --- 0.01380 0.01404 0.01424 0.01435 0.01448 Eigenvalues --- 0.01469 0.01520 0.01547 0.01571 0.01586 Eigenvalues --- 0.01607 0.01656 0.01662 0.01677 0.01691 Eigenvalues --- 0.01760 0.01842 0.01874 0.01916 0.01938 Eigenvalues --- 0.01949 0.01969 0.01975 0.02000 0.02010 Eigenvalues --- 0.02020 0.02033 0.02037 0.02062 0.02074 Eigenvalues --- 0.02095 0.02125 0.02151 0.02165 0.02191 Eigenvalues --- 0.02217 0.02242 0.02258 0.02292 0.02295 Eigenvalues --- 0.02390 0.02405 0.02433 0.02494 0.02624 Eigenvalues --- 0.02876 0.02991 0.03069 0.03300 0.03410 Eigenvalues --- 0.03583 0.03703 0.03763 0.03916 0.03923 Eigenvalues --- 0.04082 0.04200 0.04250 0.04294 0.04326 Eigenvalues --- 0.04384 0.04451 0.04687 0.04741 0.04891 Eigenvalues --- 0.04915 0.04942 0.05049 0.05094 0.05144 Eigenvalues --- 0.05186 0.05269 0.05335 0.05351 0.05381 Eigenvalues --- 0.05382 0.05422 0.05507 0.05596 0.05670 Eigenvalues --- 0.05676 0.05703 0.05741 0.05854 0.06005 Eigenvalues --- 0.06163 0.06275 0.06344 0.06403 0.06506 Eigenvalues --- 0.06727 0.06865 0.07016 0.07033 0.07050 Eigenvalues --- 0.07053 0.07063 0.07072 0.07102 0.07195 Eigenvalues --- 0.07195 0.07238 0.07241 0.07333 0.07383 Eigenvalues --- 0.07397 0.07536 0.07540 0.07683 0.07936 Eigenvalues --- 0.08034 0.08751 0.08822 0.09063 0.09111 Eigenvalues --- 0.09517 0.09591 0.09710 0.09732 0.09933 Eigenvalues --- 0.10116 0.10784 0.11183 0.11360 0.11431 Eigenvalues --- 0.11616 0.12019 0.12300 0.12454 0.12822 Eigenvalues --- 0.12922 0.13011 0.13115 0.13153 0.13310 Eigenvalues --- 0.13511 0.13853 0.14304 0.14614 0.14859 Eigenvalues --- 0.15280 0.15635 0.15693 0.15762 0.15882 Eigenvalues --- 0.15957 0.15977 0.15994 0.15994 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16018 0.16029 0.16041 Eigenvalues --- 0.16063 0.16136 0.16528 0.16909 0.17221 Eigenvalues --- 0.17261 0.17400 0.17628 0.18133 0.18361 Eigenvalues --- 0.18702 0.18933 0.19012 0.19277 0.19521 Eigenvalues --- 0.19647 0.19951 0.20185 0.20613 0.20900 Eigenvalues --- 0.21069 0.21402 0.21676 0.22027 0.22177 Eigenvalues --- 0.22403 0.22444 0.22606 0.22795 0.22887 Eigenvalues --- 0.22965 0.23210 0.23422 0.23552 0.23600 Eigenvalues --- 0.23690 0.23730 0.23761 0.23864 0.23932 Eigenvalues --- 0.24083 0.24231 0.24416 0.24478 0.24665 Eigenvalues --- 0.24716 0.24803 0.24840 0.24855 0.24876 Eigenvalues --- 0.24915 0.24923 0.24932 0.24945 0.24950 Eigenvalues --- 0.24967 0.24971 0.24980 0.24983 0.24990 Eigenvalues --- 0.24991 0.24992 0.24994 0.24996 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25046 0.25254 Eigenvalues --- 0.26143 0.26930 0.27311 0.27707 0.27915 Eigenvalues --- 0.28041 0.28093 0.28176 0.28303 0.28403 Eigenvalues --- 0.28498 0.28622 0.28676 0.28722 0.29208 Eigenvalues --- 0.29469 0.30004 0.30455 0.30587 0.30731 Eigenvalues --- 0.31424 0.31544 0.32023 0.32184 0.32371 Eigenvalues --- 0.32423 0.32468 0.32523 0.32618 0.32793 Eigenvalues --- 0.32962 0.33557 0.33780 0.33867 0.33892 Eigenvalues --- 0.33907 0.33921 0.33927 0.33938 0.33956 Eigenvalues --- 0.33961 0.33966 0.33971 0.33983 0.34040 Eigenvalues --- 0.34046 0.34116 0.34142 0.34163 0.34176 Eigenvalues --- 0.34181 0.34201 0.34212 0.34227 0.34239 Eigenvalues --- 0.34248 0.34266 0.34276 0.34307 0.34325 Eigenvalues --- 0.34336 0.34337 0.34345 0.34359 0.34366 Eigenvalues --- 0.34373 0.34381 0.34407 0.34412 0.34423 Eigenvalues --- 0.34426 0.34428 0.34444 0.34453 0.34458 Eigenvalues --- 0.34482 0.34512 0.34522 0.34564 0.34593 Eigenvalues --- 0.34614 0.34628 0.34653 0.34657 0.34677 Eigenvalues --- 0.34712 0.34734 0.34783 0.34922 0.35467 Eigenvalues --- 0.35547 0.35590 0.35627 0.35703 0.36097 Eigenvalues --- 0.36147 0.36299 0.36792 0.37081 0.37274 Eigenvalues --- 0.37436 0.37734 0.38174 0.38547 0.39129 Eigenvalues --- 0.39437 0.40019 0.41076 0.41976 0.42200 Eigenvalues --- 0.42423 0.43599 0.43943 0.44519 0.44666 Eigenvalues --- 0.44743 0.45256 0.45367 0.45477 0.45652 Eigenvalues --- 0.45940 0.45993 0.46034 0.46068 0.46180 Eigenvalues --- 0.46945 0.47581 0.48456 0.48614 0.48642 Eigenvalues --- 0.48842 0.49040 0.49206 0.49344 0.50052 Eigenvalues --- 0.51201 0.51365 0.51968 0.52074 0.52285 Eigenvalues --- 0.53163 0.53860 0.54307 0.55246 0.58057 Eigenvalues --- 0.58676 0.66484 0.76628 0.81767 0.82822 Eigenvalues --- 0.84662 0.88009 0.89512 0.90718 0.91301 Eigenvalues --- 0.91574 0.92264 0.92958 1.30143 1.43873 Eigenvalues --- 4.47129 33.18432 RFO step: Lambda=-2.21924748D-03 EMin= 1.47665047D-03 Quartic linear search produced a step of -0.76391. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.07144198 RMS(Int)= 0.00075028 Iteration 2 RMS(Cart)= 0.00226953 RMS(Int)= 0.00010511 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00010510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010510 ITry= 1 IFail=0 DXMaxC= 4.03D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98426 0.00012 -0.00087 -0.00024 -0.00110 1.98316 R2 2.74573 -0.00167 0.00542 -0.00414 0.00128 2.74701 R3 2.59262 -0.00289 0.00304 -0.00223 0.00081 2.59343 R4 2.07130 0.00049 0.00125 -0.00073 0.00051 2.07181 R5 2.91276 0.00392 0.00124 0.00012 0.00136 2.91412 R6 2.91509 0.00066 -0.00039 0.00055 0.00016 2.91525 R7 2.07484 -0.00090 0.00032 -0.00054 -0.00022 2.07462 R8 2.06704 0.00071 -0.00014 0.00065 0.00051 2.06755 R9 2.89173 -0.00165 -0.00215 0.00089 -0.00127 2.89047 R10 2.06154 -0.00040 0.00024 -0.00026 -0.00002 2.06152 R11 2.06735 -0.00066 0.00007 -0.00030 -0.00023 2.06712 R12 3.49095 -0.00774 -0.00288 -0.00049 -0.00337 3.48758 R13 3.44935 0.00017 0.00059 -0.00073 -0.00014 3.44920 R14 4.69529 0.00241 -0.00304 0.00159 -0.00146 4.69384 R15 2.06604 0.00009 -0.00001 0.00018 0.00016 2.06620 R16 2.06291 0.00023 0.00051 -0.00042 0.00009 2.06300 R17 2.06708 -0.00008 0.00032 -0.00024 0.00008 2.06716 R18 2.32551 -0.00030 0.00017 -0.00026 -0.00009 2.32542 R19 2.56568 0.00085 0.00042 0.00007 0.00049 2.56617 R20 1.91959 -0.00036 -0.00052 0.00019 -0.00033 1.91926 R21 2.76124 0.00028 0.00113 -0.00094 0.00019 2.76143 R22 2.59935 -0.00069 -0.00180 0.00119 -0.00062 2.59873 R23 2.06886 -0.00017 -0.00050 0.00025 -0.00025 2.06860 R24 2.91558 0.00168 0.00156 0.00015 0.00171 2.91729 R25 2.90618 0.00016 0.00010 0.00155 0.00164 2.90782 R26 2.06825 0.00037 0.00105 -0.00055 0.00050 2.06875 R27 2.06868 -0.00055 -0.00109 0.00064 -0.00044 2.06824 R28 3.45824 0.00160 0.00123 0.00159 0.00282 3.46106 R29 3.59957 0.00362 -0.00336 0.00215 -0.00121 3.59836 R30 2.33253 0.00098 -0.00082 0.00082 -0.00000 2.33252 R31 2.54672 0.00204 0.00217 -0.00119 0.00098 2.54769 R32 1.91298 0.00016 0.00079 -0.00044 0.00034 1.91332 R33 2.74863 -0.00074 0.00077 -0.00102 -0.00025 2.74838 R34 2.58382 -0.00045 -0.00029 0.00037 0.00008 2.58391 R35 2.07020 0.00008 0.00026 -0.00009 0.00017 2.07037 R36 2.90471 -0.00054 0.00012 0.00034 0.00045 2.90516 R37 2.91501 -0.00154 -0.00155 -0.00007 -0.00162 2.91339 R38 2.06760 0.00001 -0.00029 0.00025 -0.00004 2.06757 R39 2.06643 0.00004 0.00012 -0.00007 0.00005 2.06648 R40 3.47944 -0.00064 0.00032 -0.00047 -0.00016 3.47928 R41 3.57717 -0.00106 -0.00097 -0.00096 -0.00194 3.57524 R42 2.33519 0.00023 -0.00033 0.00040 0.00006 2.33525 R43 2.56208 0.00085 0.00040 0.00043 0.00083 2.56290 R44 1.93123 0.00196 0.00072 0.00014 0.00086 1.93209 R45 2.75374 0.00209 0.00192 0.00019 0.00211 2.75586 R46 2.06816 -0.00016 -0.00007 -0.00012 -0.00020 2.06796 R47 2.91246 0.00011 -0.00026 -0.00024 -0.00050 2.91196 R48 2.92017 -0.00074 -0.00055 0.00116 0.00061 2.92078 R49 2.06056 0.00099 0.00120 -0.00003 0.00117 2.06172 R50 2.07672 -0.00034 -0.00028 -0.00004 -0.00032 2.07640 R51 2.82739 -0.00116 -0.00053 0.00037 -0.00015 2.82724 R52 2.62421 0.00012 0.00023 0.00031 0.00054 2.62475 R53 2.59543 -0.00129 -0.00092 -0.00028 -0.00119 2.59424 R54 1.90660 0.00003 0.00008 -0.00007 0.00001 1.90661 R55 2.57161 -0.00007 0.00052 0.00022 0.00075 2.57236 R56 2.04025 -0.00003 -0.00023 0.00018 -0.00004 2.04021 R57 2.49329 0.00005 0.00008 0.00001 0.00010 2.49339 R58 2.60743 -0.00180 -0.00120 -0.00013 -0.00133 2.60610 R59 3.85613 -0.00155 -0.00207 -0.00073 -0.00279 3.85333 R60 2.03876 -0.00004 -0.00002 -0.00003 -0.00005 2.03871 R61 2.33172 0.00042 -0.00030 0.00044 0.00014 2.33186 R62 2.57095 -0.00102 0.00107 -0.00179 -0.00072 2.57022 R63 3.81360 0.00545 0.00146 -0.00036 0.00112 3.81472 R64 3.85630 0.00097 0.00059 -0.00008 0.00052 3.85681 R65 3.84931 -0.00079 0.00004 -0.00015 -0.00009 3.84922 R66 3.81082 -0.00086 -0.00165 0.00037 -0.00126 3.80956 R67 2.63720 0.00167 0.00101 -0.00127 -0.00027 2.63692 R68 2.63200 0.00482 0.00298 -0.00080 0.00216 2.63416 R69 2.06308 -0.00006 0.00037 -0.00008 0.00029 2.06337 R70 2.61948 0.00007 0.00022 0.00081 0.00102 2.62050 R71 2.64603 -0.00025 -0.00004 -0.00027 -0.00032 2.64572 R72 2.05078 -0.00006 -0.00008 -0.00006 -0.00014 2.05064 R73 2.63936 0.00135 0.00051 -0.00049 0.00001 2.63937 R74 2.63540 0.00099 0.00084 -0.00136 -0.00053 2.63487 R75 2.05194 -0.00042 -0.00042 0.00008 -0.00034 2.05160 R76 2.64474 0.00026 0.00014 0.00018 0.00031 2.64505 R77 2.62390 0.00017 -0.00017 -0.00010 -0.00028 2.62362 R78 2.05009 0.00010 0.00019 -0.00007 0.00012 2.05021 R79 2.58947 0.00240 -0.00071 0.00151 0.00080 2.59027 R80 2.59716 0.00059 -0.00002 -0.00075 -0.00076 2.59640 R81 2.77087 0.00762 0.00168 -0.00107 0.00061 2.77148 R82 2.58571 -0.00276 -0.00183 0.00173 -0.00011 2.58561 R83 2.84170 0.00324 -0.00183 0.00204 0.00021 2.84192 R84 2.75799 0.00058 0.00002 0.00043 0.00045 2.75844 R85 2.83332 0.00005 0.00014 -0.00017 -0.00002 2.83329 R86 2.07030 0.00044 0.00035 -0.00044 -0.00009 2.07021 R87 2.07906 -0.00040 -0.00021 0.00034 0.00013 2.07919 R88 2.06175 0.00056 0.00021 -0.00034 -0.00013 2.06162 R89 2.92882 -0.00472 -0.00337 0.00271 -0.00066 2.92816 R90 2.06853 0.00008 0.00016 -0.00014 0.00003 2.06855 R91 2.07141 0.00034 0.00014 0.00005 0.00019 2.07160 R92 2.93048 0.00163 0.00403 -0.00222 0.00181 2.93229 R93 2.07684 -0.00032 0.00037 -0.00056 -0.00019 2.07665 R94 2.06806 0.00037 -0.00022 0.00012 -0.00010 2.06796 R95 2.36284 -0.00259 -0.00202 0.00171 -0.00030 2.36254 R96 2.41839 -0.00522 -0.00112 0.00040 -0.00071 2.41768 R97 2.59008 -0.00019 -0.00195 0.00177 -0.00018 2.58990 R98 2.59127 0.00064 0.00072 -0.00151 -0.00078 2.59049 R99 2.73106 -0.00056 0.00060 0.00018 0.00078 2.73184 R100 2.61096 -0.00051 -0.00130 0.00101 -0.00030 2.61066 R101 2.83859 0.00028 0.00008 0.00027 0.00036 2.83895 R102 2.75567 0.00235 0.00153 -0.00193 -0.00040 2.75527 R103 2.82524 0.00136 0.00185 -0.00162 0.00023 2.82547 R104 2.07164 -0.00001 0.00009 -0.00011 -0.00002 2.07161 R105 2.07799 0.00002 -0.00009 0.00010 0.00000 2.07799 R106 2.06661 -0.00000 -0.00023 0.00016 -0.00007 2.06654 R107 2.89976 0.00029 0.00084 -0.00011 0.00073 2.90049 R108 2.06398 0.00001 0.00020 -0.00011 0.00009 2.06407 R109 2.06570 0.00007 0.00045 -0.00030 0.00015 2.06585 R110 2.06990 0.00007 -0.00003 0.00003 -0.00001 2.06990 R111 2.07284 0.00002 -0.00020 0.00029 0.00009 2.07293 R112 2.59891 -0.00049 -0.00168 0.00108 -0.00060 2.59831 R113 2.58065 -0.00029 0.00112 -0.00135 -0.00022 2.58043 R114 2.73682 0.00036 -0.00051 -0.00005 -0.00055 2.73627 R115 2.60552 0.00004 0.00012 -0.00048 -0.00037 2.60515 R116 2.83902 0.00005 -0.00036 0.00058 0.00022 2.83924 R117 2.75858 -0.00022 -0.00040 0.00050 0.00010 2.75868 R118 2.83027 0.00080 0.00101 -0.00067 0.00035 2.83062 R119 2.07705 -0.00023 -0.00019 0.00006 -0.00012 2.07692 R120 2.07773 0.00003 -0.00009 0.00008 -0.00001 2.07772 R121 2.06510 -0.00004 -0.00034 0.00031 -0.00002 2.06508 R122 2.90216 0.00026 0.00010 0.00028 0.00038 2.90254 R123 2.06201 0.00014 0.00039 -0.00023 0.00016 2.06217 R124 2.06630 -0.00006 -0.00002 0.00002 0.00000 2.06630 R125 2.07027 -0.00005 -0.00002 -0.00006 -0.00009 2.07018 R126 2.07263 0.00009 -0.00028 0.00037 0.00009 2.07272 R127 2.58858 -0.00004 -0.00002 0.00110 0.00108 2.58966 R128 2.58813 0.00197 0.00086 -0.00130 -0.00044 2.58769 R129 2.75932 -0.00094 -0.00065 -0.00025 -0.00090 2.75842 R130 2.58235 0.00049 -0.00016 0.00034 0.00017 2.58252 R131 2.83320 0.00040 0.00006 0.00044 0.00050 2.83370 R132 2.77068 0.00192 0.00215 -0.00094 0.00121 2.77190 R133 2.83102 0.00036 -0.00006 0.00031 0.00025 2.83127 R134 2.07827 -0.00000 -0.00017 0.00018 0.00000 2.07828 R135 2.07734 0.00001 0.00005 -0.00005 0.00000 2.07734 R136 2.06790 0.00005 0.00008 -0.00004 0.00003 2.06793 R137 2.93531 0.00071 0.00039 0.00004 0.00043 2.93574 R138 2.07557 -0.00027 -0.00046 0.00001 -0.00045 2.07512 R139 2.07517 0.00009 0.00011 -0.00005 0.00006 2.07523 R140 2.97395 0.00039 -0.00417 0.00427 0.00010 2.97405 R141 2.07162 -0.00031 -0.00034 -0.00002 -0.00036 2.07125 R142 2.07570 0.00011 0.00035 -0.00064 -0.00029 2.07541 R143 2.36680 -0.00224 -0.00173 0.00138 -0.00035 2.36645 R144 2.39425 0.00049 0.00143 -0.00189 -0.00046 2.39379 R145 2.33012 0.00098 -0.00165 0.00109 -0.00056 2.32956 R146 2.87356 0.00166 0.00213 -0.00138 0.00075 2.87431 R147 2.07511 -0.00029 0.00074 -0.00072 0.00002 2.07513 R148 2.06643 -0.00026 -0.00107 0.00073 -0.00033 2.06610 R149 2.07454 -0.00131 -0.00278 0.00205 -0.00073 2.07381 R150 1.91020 -0.00042 -0.00008 -0.00004 -0.00013 1.91007 R151 1.90527 -0.00001 -0.00026 0.00026 0.00000 1.90528 R152 2.31250 0.00017 0.00039 -0.00022 0.00017 2.31267 R153 2.87817 0.00013 0.00067 -0.00061 0.00006 2.87823 R154 2.06788 -0.00003 0.00005 -0.00005 -0.00000 2.06787 R155 2.06798 0.00002 0.00008 -0.00004 0.00004 2.06802 R156 2.06930 0.00004 -0.00013 0.00015 0.00002 2.06931 R157 1.93256 -0.00010 -0.00052 0.00081 0.00028 1.93285 R158 1.90738 -0.00002 -0.00033 0.00025 -0.00008 1.90730 R159 2.32502 -0.00035 -0.00029 -0.00003 -0.00032 2.32470 R160 2.86896 0.00026 0.00094 -0.00066 0.00028 2.86925 R161 2.06698 0.00022 0.00003 0.00016 0.00019 2.06717 R162 2.07408 -0.00001 0.00019 -0.00009 0.00010 2.07418 R163 2.06235 -0.00000 -0.00002 -0.00003 -0.00006 2.06229 R164 1.93011 -0.00036 0.00027 -0.00057 -0.00030 1.92981 R165 1.91541 -0.00029 0.00019 -0.00040 -0.00021 1.91520 A1 2.06113 -0.00630 -0.00485 0.00075 -0.00359 2.05754 A2 2.08790 0.00091 -0.01037 0.00685 -0.00305 2.08485 A3 2.09618 0.00511 -0.00034 0.00067 0.00081 2.09699 A4 1.90837 -0.00170 -0.00725 0.00207 -0.00518 1.90319 A5 1.93062 -0.00021 0.00393 -0.00163 0.00231 1.93292 A6 1.98435 0.00202 0.00079 0.00073 0.00154 1.98589 A7 1.92843 -0.00020 0.00020 -0.00050 -0.00031 1.92812 A8 1.82475 0.00009 -0.00015 0.00078 0.00064 1.82539 A9 1.88464 0.00001 0.00227 -0.00137 0.00091 1.88555 A10 1.88867 0.00498 0.00069 -0.00005 0.00068 1.88935 A11 1.88486 0.00093 0.00542 -0.00340 0.00201 1.88687 A12 2.02475 -0.00943 -0.00779 0.00438 -0.00340 2.02136 A13 1.88216 -0.00095 0.00175 -0.00051 0.00125 1.88341 A14 1.85012 0.00103 -0.00279 -0.00026 -0.00303 1.84709 A15 1.92825 0.00392 0.00301 -0.00034 0.00265 1.93089 A16 1.92451 0.00430 -0.00165 0.00024 -0.00141 1.92310 A17 1.91780 0.00523 0.00132 -0.00021 0.00110 1.91890 A18 2.03140 -0.01917 -0.00385 0.00275 -0.00110 2.03030 A19 1.87422 -0.00213 -0.00123 0.00177 0.00055 1.87477 A20 1.83748 0.00381 0.00150 -0.00472 -0.00321 1.83427 A21 1.87090 0.00888 0.00410 0.00004 0.00414 1.87504 A22 1.74952 -0.00600 -0.00259 0.00192 -0.00064 1.74888 A23 1.90079 0.01930 0.00249 0.00181 0.00430 1.90509 A24 1.89823 -0.00405 0.01217 -0.00612 0.00604 1.90428 A25 1.92151 0.00003 -0.00138 0.00065 -0.00073 1.92078 A26 1.86239 -0.00006 0.00221 -0.00255 -0.00034 1.86205 A27 1.93020 0.00030 0.00064 0.00053 0.00117 1.93137 A28 1.91349 0.00026 0.00157 -0.00067 0.00091 1.91440 A29 1.93247 -0.00041 -0.00164 0.00076 -0.00088 1.93159 A30 1.90236 -0.00011 -0.00124 0.00115 -0.00009 1.90227 A31 2.12690 -0.00044 -0.00133 0.00106 -0.00026 2.12664 A32 2.00439 0.00147 0.00212 -0.00098 0.00114 2.00553 A33 2.15114 -0.00103 -0.00058 -0.00015 -0.00073 2.15042 A34 1.98856 -0.00009 0.00125 -0.00055 0.00070 1.98926 A35 2.03328 -0.00013 0.00067 -0.00029 0.00038 2.03366 A36 2.09833 0.00026 0.00047 -0.00017 0.00030 2.09863 A37 1.93119 0.00028 -0.00138 0.00084 -0.00053 1.93067 A38 1.90856 0.00057 0.00211 -0.00258 -0.00046 1.90810 A39 1.98164 -0.00489 -0.00456 -0.00108 -0.00564 1.97600 A40 1.91822 -0.00072 0.00269 -0.00114 0.00154 1.91976 A41 1.83984 0.00254 0.00200 0.00142 0.00342 1.84326 A42 1.88258 0.00233 -0.00071 0.00269 0.00197 1.88455 A43 1.92083 -0.00192 -0.00518 -0.00099 -0.00618 1.91465 A44 1.90883 0.00160 0.00140 0.00217 0.00356 1.91238 A45 1.99474 0.00056 0.00910 -0.00313 0.00595 2.00069 A46 1.88098 0.00013 0.00091 -0.00079 0.00014 1.88112 A47 1.87665 -0.00280 -0.00708 -0.00147 -0.00856 1.86809 A48 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Maximum Force 0.037460 0.002500 NO RMS Force 0.003110 0.001667 NO Maximum Displacement 0.402953 0.010000 NO RMS Displacement 0.071787 0.006667 NO Predicted change in Energy=-1.328523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 13:44:33 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.611876 -1.624855 2.323415 2 1 0 16.333505 -1.961667 1.639942 3 6 0 15.019387 -0.316825 2.097295 4 1 0 15.046870 0.254850 3.032403 5 6 0 15.770433 0.437629 0.981608 6 1 0 15.940033 -0.258487 0.149796 7 1 0 15.123381 1.242481 0.620226 8 6 0 17.149376 0.982367 1.357585 9 1 0 17.791884 0.172477 1.705932 10 1 0 17.627849 1.425160 0.479201 11 16 0 17.191960 2.243029 2.704788 12 6 0 16.099089 3.517876 1.989317 13 1 0 15.069035 3.152712 1.955628 14 1 0 16.159694 4.387482 2.646511 15 1 0 16.440788 3.802461 0.989888 16 6 0 13.525199 -0.367997 1.716963 17 8 0 12.841305 0.651554 1.632852 18 7 0 21.259623 10.727445 0.050638 19 1 0 21.068166 10.636217 -0.942603 20 6 0 21.076686 9.490417 0.806715 21 1 0 20.087996 9.468113 1.276047 22 6 0 21.238022 8.283236 -0.141912 23 1 0 22.259015 8.257470 -0.536064 24 1 0 21.070803 7.355318 0.413840 25 16 0 20.106806 8.287794 -1.582316 26 6 0 22.085127 9.328139 1.957573 27 8 0 21.739186 8.730472 2.980639 28 7 0 21.380260 9.418510 6.089093 29 1 0 20.416553 9.397254 5.779339 30 6 0 21.819898 8.362113 6.986849 31 1 0 22.057431 8.779466 7.971591 32 6 0 20.745657 7.269532 7.112164 33 1 0 20.574406 6.795455 6.141083 34 1 0 21.104853 6.506743 7.808549 35 16 0 19.136722 7.955605 7.687051 36 6 0 23.134217 7.715821 6.505485 37 8 0 24.001446 7.364031 7.312498 38 7 0 23.234509 7.511515 5.168487 39 1 0 22.574013 7.954668 4.526069 40 6 0 24.465462 6.986543 4.588917 41 1 0 24.884075 6.288139 5.320029 42 6 0 24.218052 6.273782 3.245314 43 1 0 23.875760 7.011125 2.517661 44 1 0 25.188912 5.916523 2.875016 45 6 0 23.225993 5.154850 3.291702 46 7 0 23.545176 3.849485 3.642914 47 1 0 24.457559 3.503477 3.899396 48 6 0 22.415566 3.095058 3.554690 49 1 0 22.374666 2.035756 3.759181 50 7 0 21.393962 3.840021 3.177480 51 6 0 21.882002 5.119483 3.014126 52 1 0 21.237510 5.933302 2.720491 53 6 0 25.428269 8.185778 4.434785 54 8 0 25.547841 8.827539 3.387637 55 26 0 19.493688 3.157560 2.892671 56 6 0 20.368456 -0.066907 3.680761 57 6 0 20.248318 2.552576 -0.376218 58 6 0 18.508655 6.350485 2.082987 59 6 0 18.907479 3.801832 6.186259 60 7 0 20.194726 1.569092 1.862952 61 6 0 20.420630 0.302658 2.336201 62 6 0 20.755377 -0.617535 1.244362 63 6 0 20.794721 0.146433 0.109947 64 6 0 20.421587 1.499858 0.509625 65 6 0 21.083706 -0.273481 -1.300055 66 6 0 20.845495 -2.111987 1.386267 67 6 0 19.443214 -2.764404 1.480904 68 6 0 18.585361 -2.648048 0.193146 69 8 0 19.182580 -2.715080 -0.903138 70 8 0 17.336002 -2.429969 0.361544 71 7 0 19.364768 4.247198 1.171770 72 6 0 19.747232 3.824620 -0.074610 73 6 0 19.553798 4.871085 -1.053047 74 6 0 19.036208 5.952965 -0.367344 75 6 0 18.939274 5.542399 1.028320 76 6 0 19.877830 4.742826 -2.514374 77 6 0 18.636861 7.296665 -0.887483 78 6 0 17.579164 7.276630 -1.999558 79 7 0 18.783602 4.756022 3.936577 80 6 0 18.456354 5.991357 3.429239 81 6 0 18.085996 6.899304 4.494642 82 6 0 18.192542 6.182373 5.667312 83 6 0 18.640977 4.844862 5.291704 84 6 0 17.742036 8.346801 4.285275 85 6 0 17.944893 6.618033 7.078895 86 6 0 16.527848 7.141939 7.355800 87 7 0 19.633103 2.087885 4.595711 88 6 0 19.359530 2.529329 5.863882 89 6 0 19.595309 1.470084 6.840153 90 6 0 20.006192 0.371380 6.138976 91 6 0 20.016919 0.780343 4.730356 92 6 0 19.382243 1.605555 8.318273 93 6 0 20.368853 -1.002304 6.614589 94 6 0 19.344965 -2.109314 6.240929 95 6 0 19.951848 -3.269951 5.368313 96 8 0 19.265629 -4.316977 5.336210 97 8 0 21.036359 -3.009832 4.767643 98 1 0 19.960390 2.437221 8.746744 99 1 0 18.326551 1.789719 8.563261 100 1 0 19.682126 0.691365 8.839640 101 1 0 18.527347 8.852856 3.706371 102 1 0 16.802980 8.473773 3.727676 103 1 0 17.642351 8.880092 5.233884 104 1 0 20.806677 4.180687 -2.666061 105 1 0 19.090694 4.206324 -3.063700 106 1 0 20.010441 5.721786 -2.983350 107 1 0 20.163180 -0.346498 -1.889494 108 1 0 21.766690 0.431864 -1.796641 109 1 0 21.522944 -1.271808 -1.324708 110 1 0 18.879480 -2.543202 7.133349 111 1 0 18.518397 -1.683820 5.656192 112 1 0 16.288359 8.020363 6.750302 113 1 0 15.804037 6.356316 7.112910 114 1 0 16.407067 7.407957 8.413010 115 1 0 17.923262 6.727727 -2.880120 116 1 0 16.680289 6.776108 -1.623691 117 1 0 17.307197 8.293479 -2.308335 118 1 0 19.581491 -3.831070 1.706108 119 1 0 18.901551 -2.347104 2.335303 120 1 0 21.312438 -1.315561 6.148374 121 1 0 20.528157 -0.981197 7.700934 122 1 0 21.360600 -2.534970 0.517952 123 1 0 21.399312 -2.387546 2.291309 124 1 0 18.737999 3.989287 7.241342 125 1 0 18.199289 7.363762 1.845876 126 1 0 20.477943 2.349240 -1.417121 127 1 0 20.621361 -1.096903 3.940324 128 1 0 18.115185 5.773841 7.749101 129 1 0 18.248331 7.908118 -0.070048 130 6 0 15.523100 -2.217665 3.557972 131 8 0 14.853650 -1.743683 4.478215 132 6 0 16.252918 -3.546959 3.675613 133 1 0 15.514605 -4.326295 3.906653 134 1 0 16.774134 -3.812733 2.751990 135 1 0 16.977951 -3.536957 4.499350 136 7 0 13.046862 -1.609117 1.443354 137 1 0 13.650881 -2.406239 1.589648 138 1 0 12.065310 -1.725046 1.244250 139 6 0 20.960568 11.940759 0.624726 140 8 0 20.781551 12.077454 1.827631 141 6 0 20.895260 13.120453 -0.336455 142 1 0 21.576867 13.900911 0.015292 143 1 0 21.150662 12.860492 -1.368341 144 1 0 19.882637 13.536607 -0.313953 145 7 0 23.336947 9.772359 1.726899 146 1 0 24.094740 9.575745 2.385117 147 1 0 23.535971 10.281703 0.878582 148 6 0 22.134963 10.543574 5.903938 149 8 0 23.268096 10.642442 6.372524 150 6 0 21.471307 11.643563 5.094651 151 1 0 21.061919 11.272734 4.150456 152 1 0 20.651252 12.093638 5.668834 153 1 0 22.212768 12.414995 4.879935 154 7 0 26.111105 8.485070 5.572344 155 1 0 25.726066 8.114281 6.442480 156 1 0 26.505943 9.417616 5.612375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333962 0.0150410 0.0136324 Leave Link 202 at Tue Apr 1 13:44:33 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18797.3855727339 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 13:44:33 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75436 LenP2D= 219282. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1306 1281 1296 1297 1306 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 13:44:37 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 13:44:37 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.002551 0.010516 -0.033206 Rot= 1.000000 -0.000335 0.000308 0.000107 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001691 0.017893 -0.020016 Rot= 1.000000 0.000320 0.000384 0.000401 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.36D-01 Max alpha theta= 4.699 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 13:44:40 2025, MaxMem= 4026531840 cpu: 56.5 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.85970860448 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.85970860448 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.214 Goal= None Shift= 0.000 GapD= 86.214 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.40D-04 MaxDP=1.67D-02 OVMax= 1.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.40D-04 CP: 1.00D+00 E= -5072.87641018940 Delta-E= -0.016701584915 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87641018940 IErMin= 2 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: -0.453D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.451D-01 0.105D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=2.99D-03 DE=-1.67D-02 OVMax= 1.35D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.22D-05 CP: 1.00D+00 1.05D+00 E= -5072.87608263418 Delta-E= 0.000327555223 Rises=F Damp=F DIIS: error= 6.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87641018940 IErMin= 2 ErrMin= 3.77D-04 ErrMax= 6.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-04 BMatP= 2.22D-04 IDIUse=3 WtCom= 2.87D-01 WtEn= 7.13D-01 Coeff-Com: -0.454D-01 0.686D+00 0.360D+00 Coeff-En: 0.000D+00 0.694D+00 0.306D+00 Coeff: -0.130D-01 0.692D+00 0.321D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=2.46D-03 DE= 3.28D-04 OVMax= 1.43D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.07D+00 2.98D-01 E= -5072.87664953187 Delta-E= -0.000566897699 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87664953187 IErMin= 4 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-05 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.261D-01 0.343D+00 0.229D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.789D-01 0.921D+00 Coeff: -0.261D-01 0.342D+00 0.229D+00 0.455D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=7.85D-04 DE=-5.67D-04 OVMax= 5.34D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.91D-06 CP: 1.00D+00 1.07D+00 4.42D-01 4.59D-01 E= -5072.87669604125 Delta-E= -0.000046509380 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87669604125 IErMin= 5 ErrMin= 9.25D-05 ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 4.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-02 0.103D+00 0.925D-01 0.339D+00 0.475D+00 Coeff: -0.890D-02 0.103D+00 0.925D-01 0.339D+00 0.475D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=3.59D-04 DE=-4.65D-05 OVMax= 1.79D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.07D+00 4.03D-01 6.09D-01 5.76D-01 E= -5072.87670749572 Delta-E= -0.000011454467 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87670749572 IErMin= 6 ErrMin= 5.83D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.359D-01 0.419D-01 0.201D+00 0.362D+00 0.363D+00 Coeff: -0.358D-02 0.359D-01 0.419D-01 0.201D+00 0.362D+00 0.363D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.66D-04 DE=-1.15D-05 OVMax= 5.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.07D+00 4.08D-01 6.18D-01 6.54D-01 CP: 6.34D-01 E= -5072.87670882502 Delta-E= -0.000001329296 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87670882502 IErMin= 7 ErrMin= 5.63D-05 ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-03 0.483D-02 0.139D-01 0.961D-01 0.214D+00 0.350D+00 Coeff-Com: 0.321D+00 Coeff: -0.922D-03 0.483D-02 0.139D-01 0.961D-01 0.214D+00 0.350D+00 Coeff: 0.321D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.10D-07 MaxDP=2.13D-04 DE=-1.33D-06 OVMax= 3.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.47D-07 CP: 1.00D+00 1.07D+00 4.13D-01 6.21D-01 6.92D-01 CP: 6.94D-01 4.83D-01 E= -5072.87670968564 Delta-E= -0.000000860622 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87670968564 IErMin= 8 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03-0.967D-02-0.315D-02 0.115D-01 0.587D-01 0.173D+00 Coeff-Com: 0.286D+00 0.484D+00 Coeff: 0.511D-03-0.967D-02-0.315D-02 0.115D-01 0.587D-01 0.173D+00 Coeff: 0.286D+00 0.484D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=1.61D-04 DE=-8.61D-07 OVMax= 2.89D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.07D+00 4.14D-01 6.29D-01 7.00D-01 CP: 7.65D-01 6.97D-01 8.96D-01 E= -5072.87670993442 Delta-E= -0.000000248780 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87670993442 IErMin= 9 ErrMin= 8.08D-06 ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.605D-02-0.447D-02-0.138D-01-0.135D-01 0.187D-01 Coeff-Com: 0.808D-01 0.247D+00 0.691D+00 Coeff: 0.443D-03-0.605D-02-0.447D-02-0.138D-01-0.135D-01 0.187D-01 Coeff: 0.808D-01 0.247D+00 0.691D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=1.31D-04 DE=-2.49D-07 OVMax= 2.78D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.07D+00 4.14D-01 6.31D-01 7.15D-01 CP: 8.18D-01 7.87D-01 1.18D+00 1.25D+00 E= -5072.87671001749 Delta-E= -0.000000083066 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87671001749 IErMin=10 ErrMin= 5.75D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-06 0.154D-02-0.952D-03-0.136D-01-0.377D-01-0.769D-01 Coeff-Com: -0.966D-01-0.105D+00 0.413D+00 0.917D+00 Coeff: 0.655D-06 0.154D-02-0.952D-03-0.136D-01-0.377D-01-0.769D-01 Coeff: -0.966D-01-0.105D+00 0.413D+00 0.917D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=1.64D-04 DE=-8.31D-08 OVMax= 3.49D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.07D+00 4.14D-01 6.34D-01 7.31D-01 CP: 8.75D-01 9.21D-01 1.48D+00 1.88D+00 1.13D+00 E= -5072.87671007966 Delta-E= -0.000000062177 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87671007966 IErMin=11 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 8.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.402D-02 0.125D-02-0.474D-02-0.241D-01-0.691D-01 Coeff-Com: -0.113D+00-0.189D+00 0.191D-01 0.723D+00 0.653D+00 Coeff: -0.196D-03 0.402D-02 0.125D-02-0.474D-02-0.241D-01-0.691D-01 Coeff: -0.113D+00-0.189D+00 0.191D-01 0.723D+00 0.653D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=1.07D-04 DE=-6.22D-08 OVMax= 2.26D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 1.07D+00 4.15D-01 6.37D-01 7.38D-01 CP: 9.11D-01 9.92D-01 1.70D+00 2.24D+00 1.62D+00 CP: 7.84D-01 E= -5072.87671009797 Delta-E= -0.000000018306 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87671009797 IErMin=12 ErrMin= 8.83D-07 ErrMax= 8.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.224D-02 0.105D-02 0.255D-03-0.647D-02-0.264D-01 Coeff-Com: -0.494D-01-0.973D-01-0.913D-01 0.240D+00 0.428D+00 0.599D+00 Coeff: -0.127D-03 0.224D-02 0.105D-02 0.255D-03-0.647D-02-0.264D-01 Coeff: -0.494D-01-0.973D-01-0.913D-01 0.240D+00 0.428D+00 0.599D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.77D-08 MaxDP=3.68D-05 DE=-1.83D-08 OVMax= 7.88D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.07D+00 4.15D-01 6.37D-01 7.41D-01 CP: 9.22D-01 1.02D+00 1.77D+00 2.38D+00 1.73D+00 CP: 1.01D+00 6.95D-01 E= -5072.87671010189 Delta-E= -0.000000003922 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87671010189 IErMin=13 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-04 0.703D-03 0.435D-03 0.989D-03 0.145D-03-0.440D-02 Coeff-Com: -0.112D-01-0.283D-01-0.630D-01 0.216D-01 0.158D+00 0.396D+00 Coeff-Com: 0.529D+00 Coeff: -0.463D-04 0.703D-03 0.435D-03 0.989D-03 0.145D-03-0.440D-02 Coeff: -0.112D-01-0.283D-01-0.630D-01 0.216D-01 0.158D+00 0.396D+00 Coeff: 0.529D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=9.14D-06 DE=-3.92D-09 OVMax= 1.98D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.07D+00 4.15D-01 6.38D-01 7.42D-01 CP: 9.24D-01 1.03D+00 1.78D+00 2.42D+00 1.78D+00 CP: 1.03D+00 8.51D-01 5.64D-01 E= -5072.87671010247 Delta-E= -0.000000000582 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87671010247 IErMin=14 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-05 0.128D-04 0.746D-04 0.581D-03 0.133D-02 0.235D-02 Coeff-Com: 0.230D-02 0.526D-03-0.229D-01-0.342D-01 0.188D-01 0.144D+00 Coeff-Com: 0.356D+00 0.532D+00 Coeff: -0.558D-05 0.128D-04 0.746D-04 0.581D-03 0.133D-02 0.235D-02 Coeff: 0.230D-02 0.526D-03-0.229D-01-0.342D-01 0.188D-01 0.144D+00 Coeff: 0.356D+00 0.532D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.39D-06 DE=-5.82D-10 OVMax= 5.29D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.55D-09 CP: 1.00D+00 1.07D+00 4.15D-01 6.38D-01 7.42D-01 CP: 9.25D-01 1.03D+00 1.79D+00 2.43D+00 1.79D+00 CP: 1.05D+00 8.57D-01 7.35D-01 5.73D-01 E= -5072.87671010229 Delta-E= 0.000000000186 Rises=F Damp=F DIIS: error= 6.50D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87671010247 IErMin=15 ErrMin= 6.50D-08 ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-12 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-05-0.792D-04-0.238D-05 0.286D-03 0.912D-03 0.219D-02 Coeff-Com: 0.304D-02 0.384D-02-0.801D-02-0.264D-01-0.687D-02 0.504D-01 Coeff-Com: 0.180D+00 0.365D+00 0.436D+00 Coeff: 0.183D-05-0.792D-04-0.238D-05 0.286D-03 0.912D-03 0.219D-02 Coeff: 0.304D-02 0.384D-02-0.801D-02-0.264D-01-0.687D-02 0.504D-01 Coeff: 0.180D+00 0.365D+00 0.436D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=3.99D-07 DE= 1.86D-10 OVMax= 1.89D-06 SCF Done: E(RB3LYP) = -5072.87671010 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0158 KE= 4.994036084597D+03 PE=-4.957918919026D+04 EE= 2.071489082283D+04 Leave Link 502 at Tue Apr 1 13:50:43 2025, MaxMem= 4026531840 cpu: 6514.6 elap: 362.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 13:50:43 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75436 LenP2D= 219282. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 13:50:44 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 13:50:44 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 13:52:03 2025, MaxMem= 4026531840 cpu: 1426.6 elap: 79.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.06913758D+01 7.36451573D-01-1.32339562D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002314019 0.001050104 0.001823344 2 1 -0.001012910 -0.001597263 0.000276347 3 6 0.000392520 0.000153543 -0.000190047 4 1 0.000104512 0.000377804 0.000101762 5 6 -0.000125788 0.000711775 -0.000227069 6 1 -0.000011959 -0.000212013 -0.000094492 7 1 -0.000071271 0.000255468 -0.000168564 8 6 -0.000139674 -0.000119400 0.000731428 9 1 0.000114279 -0.000190403 -0.000086361 10 1 -0.000070334 -0.000254952 0.000052977 11 16 -0.000348264 -0.000035001 -0.000113885 12 6 -0.000026637 -0.000337970 -0.000004037 13 1 -0.000035228 0.000000775 -0.000300716 14 1 0.000088405 0.000107847 -0.000025377 15 1 -0.000183221 0.000023304 -0.000018295 16 6 -0.000278067 0.000219740 0.000171385 17 8 0.000221600 -0.000213824 0.000135917 18 7 0.000336582 0.000978436 0.000665321 19 1 -0.000099438 -0.000067617 0.000044325 20 6 0.000049072 -0.000074237 -0.000033902 21 1 -0.000019023 0.000045988 -0.000008426 22 6 -0.000324269 -0.000560333 0.000222455 23 1 0.000176746 0.000206231 -0.000198165 24 1 0.000039786 0.000161359 -0.000308185 25 16 -0.000225310 -0.000689687 0.000146053 26 6 0.000552695 0.000786288 -0.000233299 27 8 -0.000726857 -0.000992825 -0.001046365 28 7 0.000132329 0.000181408 0.001460366 29 1 0.000264332 -0.000098703 -0.000415895 30 6 0.000355966 0.000530001 -0.000582486 31 1 0.000049289 -0.000009810 0.000057778 32 6 0.000009662 -0.000071849 0.000136323 33 1 -0.000069348 0.000026626 0.000045729 34 1 0.000048701 0.000094087 0.000063190 35 16 0.000001641 -0.000397905 0.000151048 36 6 0.000004187 -0.000732140 0.000082890 37 8 0.000339438 0.000392674 0.000053985 38 7 0.000041994 -0.000757613 0.000434783 39 1 0.000060599 0.001318133 0.000230011 40 6 0.000060500 0.000354949 0.000085042 41 1 -0.000025432 0.000116543 -0.000014624 42 6 -0.000200907 0.000057083 0.000168285 43 1 0.000061523 0.000942799 -0.000479625 44 1 -0.000184790 -0.000009240 0.000076220 45 6 0.000251258 -0.000447672 0.000312279 46 7 0.000034862 0.000175649 -0.000330794 47 1 0.000015786 -0.000036555 -0.000059516 48 6 -0.000133709 -0.000031084 0.000236056 49 1 -0.000081088 0.000035665 0.000012038 50 7 -0.000084690 0.000170629 -0.000020087 51 6 0.000298529 -0.000276222 -0.000185438 52 1 -0.000190800 -0.000019588 0.000001461 53 6 0.000937359 -0.000697804 0.000277632 54 8 0.000504015 0.000115952 0.000745869 55 26 -0.000011062 -0.000410792 0.000211763 56 6 -0.000172345 0.000068013 -0.000480228 57 6 -0.000073184 0.000001272 0.000023511 58 6 -0.000158307 0.000085563 -0.000126261 59 6 0.000058372 -0.000004633 -0.000124916 60 7 -0.000039452 -0.000052723 -0.000218804 61 6 0.000168844 0.000100469 -0.000273261 62 6 -0.000418890 -0.000529528 -0.000685622 63 6 0.000475657 -0.000287783 0.000754953 64 6 0.000229371 -0.000113664 0.000419568 65 6 -0.000714419 -0.000502990 0.000263034 66 6 -0.000533796 -0.000030290 -0.000132444 67 6 -0.000598469 -0.003263878 0.000305250 68 6 0.002544665 0.014396662 -0.000708508 69 8 -0.001037657 -0.004350191 -0.000159658 70 8 -0.000673715 -0.003964624 -0.001134114 71 7 -0.000130962 -0.000189323 -0.000156915 72 6 -0.000029526 0.000707621 -0.000028744 73 6 -0.000033628 0.000153039 0.000069406 74 6 0.000183942 -0.000257963 -0.000376674 75 6 0.000618003 -0.000364612 -0.000071555 76 6 -0.000022631 0.000001414 -0.000034853 77 6 0.000294487 0.000226981 -0.000608455 78 6 -0.000388911 0.000037777 0.000033585 79 7 0.000047837 0.000034714 -0.000711338 80 6 0.000146326 0.000059231 0.001038507 81 6 0.000353430 -0.000014720 -0.000062121 82 6 -0.000271917 -0.000638761 -0.000120987 83 6 -0.000312703 0.000446487 0.000012317 84 6 -0.000050726 0.000018768 0.000040695 85 6 0.000069804 0.000802957 0.000062180 86 6 -0.000185507 -0.000076743 0.000183506 87 7 -0.000173239 0.000030635 0.000171238 88 6 -0.000250975 -0.000349325 0.000121763 89 6 0.000031642 0.000018745 0.000372356 90 6 -0.000001670 0.000300045 -0.000731345 91 6 0.000434003 0.000541512 0.000024962 92 6 0.000027058 0.000139456 0.000129568 93 6 -0.000460681 -0.000142636 0.000500306 94 6 0.000419090 -0.000010294 -0.000782499 95 6 -0.000968130 -0.001356771 0.000096667 96 8 0.000403563 0.001306308 0.000237316 97 8 0.000191137 -0.000369854 0.000437013 98 1 -0.000043213 -0.000006288 0.000014831 99 1 0.000011405 0.000045223 0.000049369 100 1 -0.000022453 -0.000027149 0.000011628 101 1 -0.000082448 0.000008432 -0.000060778 102 1 -0.000036536 0.000014342 0.000059611 103 1 -0.000019152 0.000040314 -0.000065736 104 1 -0.000081153 -0.000084846 0.000046155 105 1 -0.000011992 0.000096148 -0.000091437 106 1 -0.000008884 0.000021682 -0.000063916 107 1 -0.000290924 0.000117654 -0.000227744 108 1 -0.000218556 -0.000289428 -0.000080783 109 1 0.000322115 -0.000295927 0.000208101 110 1 0.000524442 -0.000312630 0.000117282 111 1 0.000006291 0.000335188 0.000441155 112 1 0.000078014 -0.000030501 -0.000081827 113 1 0.000025848 -0.000010656 -0.000025368 114 1 -0.000064075 0.000026120 0.000008718 115 1 0.000124705 -0.000129762 -0.000040506 116 1 -0.000030359 -0.000081009 -0.000059346 117 1 0.000012911 -0.000026981 0.000043464 118 1 0.000815788 0.000179467 0.001006412 119 1 -0.000079888 -0.000430277 -0.000117855 120 1 -0.000086956 0.000006829 0.000188247 121 1 -0.000177696 0.000388448 0.000080544 122 1 -0.000312375 0.000080718 -0.000206656 123 1 0.000029235 0.000010288 0.000047490 124 1 -0.000080608 0.000050914 0.000054779 125 1 0.000015537 -0.000197555 0.000290443 126 1 -0.000103654 0.000099081 0.000008829 127 1 0.000176346 -0.000108795 -0.000130110 128 1 0.000185281 -0.000086229 0.000039769 129 1 0.000064199 0.000072812 -0.000096226 130 6 -0.000543348 -0.000622259 -0.000680578 131 8 -0.000653927 0.000017279 -0.000096573 132 6 0.000155349 -0.000212179 0.000112366 133 1 0.000071611 0.000325734 0.000442016 134 1 0.000128103 0.000070223 0.000412478 135 1 0.000584310 -0.000233787 -0.001499772 136 7 0.000050242 -0.000150642 -0.000745873 137 1 -0.000213130 -0.000035666 -0.000160550 138 1 -0.000013926 -0.000055259 0.000283358 139 6 0.000017969 -0.000442211 -0.000357661 140 8 0.000022516 0.000044019 0.000001363 141 6 0.000030728 0.000021868 -0.000054101 142 1 -0.000027655 0.000013810 0.000032520 143 1 0.000029507 0.000012750 -0.000006967 144 1 -0.000007613 0.000004529 -0.000072897 145 7 -0.000681751 0.000548821 -0.000498441 146 1 -0.000490105 -0.001468137 -0.000625315 147 1 -0.000199705 0.000120361 0.000030399 148 6 -0.000564978 -0.000158779 0.000223206 149 8 0.000202781 -0.000289820 -0.000289742 150 6 0.000075176 0.000113375 0.000046958 151 1 0.000268953 0.000178846 0.000276657 152 1 -0.000143001 -0.000158294 -0.000010275 153 1 -0.000090467 0.000034302 0.000060012 154 7 -0.000597645 -0.000296236 0.000636929 155 1 -0.000221500 0.000449129 -0.000374359 156 1 -0.000007593 -0.000162128 -0.000090506 ------------------------------------------------------------------- Cartesian Forces: Max 0.014396662 RMS 0.000838861 Leave Link 716 at Tue Apr 1 13:52:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006637476 RMS 0.001060230 Search for a local minimum. Step number 16 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10602D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 15 16 14 DE= 4.03D-04 DEPred=-1.33D-03 R=-3.04D-01 Trust test=-3.04D-01 RLast= 4.58D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59701. Iteration 1 RMS(Cart)= 0.03612313 RMS(Int)= 0.00035366 Iteration 2 RMS(Cart)= 0.00078742 RMS(Int)= 0.00003001 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00003001 ITry= 1 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98316 -0.00036 -0.00002 0.00000 -0.00002 1.98314 R2 2.74701 0.00163 0.00347 0.00000 0.00347 2.75048 R3 2.59343 -0.00088 0.00189 0.00000 0.00189 2.59532 R4 2.07181 0.00029 0.00067 0.00000 0.00067 2.07248 R5 2.91412 0.00009 0.00015 0.00000 0.00015 2.91427 R6 2.91525 0.00031 -0.00040 0.00000 -0.00040 2.91484 R7 2.07462 0.00020 0.00038 0.00000 0.00038 2.07500 R8 2.06755 0.00029 -0.00042 0.00000 -0.00042 2.06714 R9 2.89047 -0.00091 -0.00093 0.00000 -0.00093 2.88954 R10 2.06152 0.00018 0.00020 0.00000 0.00020 2.06172 R11 2.06712 -0.00018 0.00019 0.00000 0.00019 2.06731 R12 3.48758 0.00003 -0.00024 0.00000 -0.00024 3.48733 R13 3.44920 0.00009 0.00054 0.00000 0.00054 3.44975 R14 4.69384 -0.00012 -0.00151 0.00000 -0.00151 4.69233 R15 2.06620 0.00004 -0.00011 0.00000 -0.00011 2.06609 R16 2.06300 0.00008 0.00034 0.00000 0.00034 2.06334 R17 2.06716 -0.00003 0.00020 0.00000 0.00020 2.06736 R18 2.32542 -0.00031 0.00019 0.00000 0.00019 2.32560 R19 2.56617 0.00041 0.00004 0.00000 0.00004 2.56620 R20 1.91926 -0.00002 -0.00021 0.00000 -0.00021 1.91906 R21 2.76143 0.00039 0.00077 0.00000 0.00077 2.76220 R22 2.59873 -0.00051 -0.00104 0.00000 -0.00104 2.59769 R23 2.06860 0.00001 -0.00024 0.00000 -0.00024 2.06836 R24 2.91729 -0.00157 0.00020 0.00000 0.00020 2.91749 R25 2.90782 -0.00268 -0.00091 0.00000 -0.00091 2.90692 R26 2.06875 0.00023 0.00052 0.00000 0.00052 2.06928 R27 2.06824 -0.00030 -0.00058 0.00000 -0.00058 2.06765 R28 3.46106 -0.00274 -0.00072 0.00000 -0.00072 3.46033 R29 3.59836 -0.00106 -0.00191 0.00000 -0.00191 3.59645 R30 2.33252 -0.00018 -0.00064 0.00000 -0.00064 2.33189 R31 2.54769 -0.00135 0.00111 0.00000 0.00111 2.54881 R32 1.91332 -0.00012 0.00041 0.00000 0.00041 1.91373 R33 2.74838 -0.00103 0.00075 0.00000 0.00075 2.74913 R34 2.58391 -0.00041 -0.00027 0.00000 -0.00027 2.58363 R35 2.07037 0.00006 0.00010 0.00000 0.00010 2.07047 R36 2.90516 0.00010 -0.00018 0.00000 -0.00018 2.90498 R37 2.91339 0.00020 -0.00024 0.00000 -0.00024 2.91315 R38 2.06757 -0.00004 -0.00021 0.00000 -0.00021 2.06736 R39 2.06648 -0.00001 0.00007 0.00000 0.00007 2.06655 R40 3.47928 0.00018 0.00034 0.00000 0.00034 3.47963 R41 3.57524 0.00034 0.00039 0.00000 0.00040 3.57563 R42 2.33525 0.00016 -0.00030 0.00000 -0.00030 2.33496 R43 2.56290 -0.00003 -0.00018 0.00000 -0.00018 2.56272 R44 1.93209 0.00039 0.00005 0.00000 0.00005 1.93214 R45 2.75586 0.00017 0.00024 0.00000 0.00024 2.75610 R46 2.06796 -0.00009 0.00006 0.00000 0.00006 2.06802 R47 2.91196 0.00215 0.00010 0.00000 0.00010 2.91206 R48 2.92078 -0.00020 -0.00079 0.00000 -0.00079 2.91999 R49 2.06172 0.00094 0.00024 0.00000 0.00024 2.06196 R50 2.07640 -0.00019 -0.00003 0.00000 -0.00003 2.07637 R51 2.82724 0.00174 -0.00032 0.00000 -0.00032 2.82692 R52 2.62475 -0.00040 -0.00015 0.00000 -0.00015 2.62460 R53 2.59424 0.00202 -0.00000 0.00000 -0.00000 2.59423 R54 1.90661 0.00001 0.00006 0.00000 0.00006 1.90667 R55 2.57236 -0.00071 -0.00004 0.00000 -0.00004 2.57232 R56 2.04021 -0.00003 -0.00015 0.00000 -0.00015 2.04006 R57 2.49339 -0.00038 0.00001 0.00000 0.00001 2.49340 R58 2.60610 0.00182 -0.00014 0.00000 -0.00014 2.60596 R59 3.85333 0.00147 0.00005 0.00000 0.00005 3.85338 R60 2.03871 0.00010 0.00001 0.00000 0.00001 2.03872 R61 2.33186 -0.00052 -0.00032 0.00000 -0.00032 2.33154 R62 2.57022 -0.00027 0.00126 0.00000 0.00126 2.57149 R63 3.81472 -0.00015 0.00047 0.00000 0.00048 3.81520 R64 3.85681 0.00128 0.00015 0.00000 0.00016 3.85697 R65 3.84922 -0.00012 0.00008 0.00000 0.00009 3.84931 R66 3.80956 0.00035 -0.00054 0.00000 -0.00053 3.80903 R67 2.63692 0.00074 0.00095 0.00000 0.00095 2.63787 R68 2.63416 0.00109 0.00104 0.00000 0.00103 2.63519 R69 2.06337 0.00011 0.00011 0.00000 0.00011 2.06349 R70 2.62050 -0.00096 -0.00044 0.00000 -0.00044 2.62005 R71 2.64572 -0.00086 0.00016 0.00000 0.00016 2.64587 R72 2.05064 -0.00005 0.00002 0.00000 0.00002 2.05066 R73 2.63937 0.00213 0.00039 0.00000 0.00039 2.63976 R74 2.63487 0.00235 0.00097 0.00000 0.00097 2.63583 R75 2.05160 -0.00025 -0.00013 0.00000 -0.00013 2.05147 R76 2.64505 -0.00079 -0.00007 0.00000 -0.00008 2.64497 R77 2.62362 -0.00078 0.00003 0.00000 0.00003 2.62365 R78 2.05021 0.00007 0.00007 0.00000 0.00007 2.05029 R79 2.59027 -0.00000 -0.00103 0.00000 -0.00102 2.58925 R80 2.59640 -0.00019 0.00044 0.00000 0.00044 2.59684 R81 2.77148 0.00015 0.00095 0.00000 0.00095 2.77243 R82 2.58561 -0.00255 -0.00137 0.00000 -0.00138 2.58423 R83 2.84192 -0.00271 -0.00156 0.00000 -0.00156 2.84036 R84 2.75844 -0.00077 -0.00025 0.00000 -0.00026 2.75818 R85 2.83329 -0.00005 0.00013 0.00000 0.00013 2.83342 R86 2.07021 0.00036 0.00033 0.00000 0.00033 2.07054 R87 2.07919 -0.00028 -0.00024 0.00000 -0.00024 2.07895 R88 2.06162 0.00040 0.00024 0.00000 0.00024 2.06186 R89 2.92816 -0.00201 -0.00224 0.00000 -0.00224 2.92592 R90 2.06855 -0.00001 0.00011 0.00000 0.00011 2.06867 R91 2.07160 0.00005 -0.00001 0.00000 -0.00001 2.07159 R92 2.93229 0.00166 0.00207 0.00000 0.00207 2.93436 R93 2.07665 0.00013 0.00040 0.00000 0.00040 2.07705 R94 2.06796 -0.00022 -0.00011 0.00000 -0.00011 2.06785 R95 2.36254 -0.00012 -0.00140 0.00000 -0.00140 2.36114 R96 2.41768 -0.00017 -0.00045 0.00000 -0.00045 2.41723 R97 2.58990 0.00026 -0.00141 0.00000 -0.00141 2.58849 R98 2.59049 0.00050 0.00103 0.00000 0.00103 2.59152 R99 2.73184 -0.00123 0.00000 0.00000 0.00000 2.73185 R100 2.61066 -0.00141 -0.00084 0.00000 -0.00084 2.60982 R101 2.83895 0.00011 -0.00015 0.00000 -0.00015 2.83880 R102 2.75527 0.00338 0.00144 0.00000 0.00144 2.75671 R103 2.82547 0.00032 0.00131 0.00000 0.00131 2.82678 R104 2.07161 -0.00003 0.00008 0.00000 0.00008 2.07170 R105 2.07799 0.00001 -0.00007 0.00000 -0.00007 2.07792 R106 2.06654 0.00005 -0.00013 0.00000 -0.00013 2.06641 R107 2.90049 0.00021 0.00022 0.00000 0.00022 2.90071 R108 2.06407 -0.00005 0.00010 0.00000 0.00010 2.06417 R109 2.06585 0.00014 0.00027 0.00000 0.00027 2.06612 R110 2.06990 0.00004 -0.00002 0.00000 -0.00002 2.06987 R111 2.07293 -0.00004 -0.00021 0.00000 -0.00021 2.07272 R112 2.59831 0.00028 -0.00096 0.00000 -0.00096 2.59735 R113 2.58043 -0.00038 0.00101 0.00000 0.00101 2.58144 R114 2.73627 0.00158 -0.00007 0.00000 -0.00007 2.73620 R115 2.60515 0.00115 0.00031 0.00000 0.00031 2.60546 R116 2.83924 0.00013 -0.00041 0.00000 -0.00041 2.83883 R117 2.75868 -0.00133 -0.00037 0.00000 -0.00037 2.75831 R118 2.83062 0.00139 0.00058 0.00000 0.00058 2.83120 R119 2.07692 -0.00002 -0.00007 0.00000 -0.00007 2.07685 R120 2.07772 0.00000 -0.00006 0.00000 -0.00006 2.07766 R121 2.06508 -0.00004 -0.00025 0.00000 -0.00025 2.06483 R122 2.90254 0.00012 -0.00015 0.00000 -0.00015 2.90239 R123 2.06217 0.00012 0.00021 0.00000 0.00021 2.06238 R124 2.06630 0.00000 -0.00001 0.00000 -0.00001 2.06629 R125 2.07018 -0.00000 0.00003 0.00000 0.00003 2.07021 R126 2.07272 0.00002 -0.00027 0.00000 -0.00027 2.07245 R127 2.58966 -0.00019 -0.00066 0.00000 -0.00066 2.58901 R128 2.58769 0.00050 0.00093 0.00000 0.00094 2.58863 R129 2.75842 -0.00118 0.00003 0.00000 0.00003 2.75844 R130 2.58252 -0.00031 -0.00023 0.00000 -0.00023 2.58229 R131 2.83370 0.00022 -0.00025 0.00000 -0.00025 2.83345 R132 2.77190 0.00179 0.00096 0.00000 0.00096 2.77285 R133 2.83127 0.00052 -0.00019 0.00000 -0.00019 2.83108 R134 2.07828 -0.00002 -0.00014 0.00000 -0.00014 2.07814 R135 2.07734 0.00001 0.00004 0.00000 0.00004 2.07738 R136 2.06793 0.00002 0.00004 0.00000 0.00004 2.06797 R137 2.93574 -0.00022 0.00005 0.00000 0.00005 2.93578 R138 2.07512 -0.00016 -0.00009 0.00000 -0.00009 2.07503 R139 2.07523 0.00006 0.00005 0.00000 0.00005 2.07528 R140 2.97405 -0.00026 -0.00332 0.00000 -0.00332 2.97073 R141 2.07125 -0.00000 -0.00005 0.00000 -0.00005 2.07121 R142 2.07541 -0.00011 0.00045 0.00000 0.00045 2.07586 R143 2.36645 -0.00132 -0.00114 0.00000 -0.00114 2.36531 R144 2.39379 -0.00012 0.00139 0.00000 0.00139 2.39519 R145 2.32956 0.00029 -0.00095 0.00000 -0.00095 2.32860 R146 2.87431 0.00045 0.00122 0.00000 0.00122 2.87553 R147 2.07513 -0.00019 0.00056 0.00000 0.00056 2.07570 R148 2.06610 -0.00030 -0.00064 0.00000 -0.00064 2.06547 R149 2.07381 -0.00074 -0.00174 0.00000 -0.00174 2.07207 R150 1.91007 -0.00012 0.00001 0.00000 0.00001 1.91008 R151 1.90528 -0.00004 -0.00020 0.00000 -0.00020 1.90507 R152 2.31267 0.00000 0.00020 0.00000 0.00020 2.31287 R153 2.87823 0.00010 0.00049 0.00000 0.00049 2.87871 R154 2.06787 0.00000 0.00004 0.00000 0.00004 2.06791 R155 2.06802 0.00001 0.00004 0.00000 0.00004 2.06806 R156 2.06931 0.00001 -0.00011 0.00000 -0.00011 2.06920 R157 1.93285 -0.00048 -0.00058 0.00000 -0.00058 1.93227 R158 1.90730 -0.00000 -0.00021 0.00000 -0.00021 1.90709 R159 2.32470 0.00005 -0.00004 0.00000 -0.00004 2.32466 R160 2.86925 -0.00013 0.00057 0.00000 0.00057 2.86982 R161 2.06717 -0.00040 -0.00009 0.00000 -0.00009 2.06708 R162 2.07418 0.00004 0.00009 0.00000 0.00009 2.07427 R163 2.06229 -0.00005 0.00002 0.00000 0.00002 2.06231 R164 1.92981 -0.00040 0.00039 0.00000 0.00039 1.93020 R165 1.91520 -0.00016 0.00027 0.00000 0.00027 1.91547 A1 2.05754 0.00022 -0.00165 0.00000 -0.00156 2.05599 A2 2.08485 -0.00221 -0.00628 0.00000 -0.00620 2.07865 A3 2.09699 0.00222 -0.00075 0.00000 -0.00067 2.09633 A4 1.90319 0.00028 -0.00257 0.00000 -0.00257 1.90062 A5 1.93292 -0.00074 0.00170 0.00000 0.00170 1.93462 A6 1.98589 0.00026 -0.00030 0.00000 -0.00030 1.98559 A7 1.92812 -0.00005 0.00034 0.00000 0.00034 1.92846 A8 1.82539 -0.00010 -0.00050 0.00000 -0.00050 1.82490 A9 1.88555 0.00039 0.00123 0.00000 0.00123 1.88678 A10 1.88935 0.00013 0.00014 0.00000 0.00014 1.88949 A11 1.88687 0.00177 0.00303 0.00000 0.00303 1.88990 A12 2.02136 -0.00324 -0.00406 0.00000 -0.00406 2.01730 A13 1.88341 -0.00046 0.00063 0.00000 0.00063 1.88404 A14 1.84709 0.00115 -0.00037 0.00000 -0.00037 1.84672 A15 1.93089 0.00072 0.00077 0.00000 0.00077 1.93166 A16 1.92310 -0.00109 -0.00045 0.00000 -0.00045 1.92265 A17 1.91890 0.00085 0.00038 0.00000 0.00038 1.91928 A18 2.03030 0.00015 -0.00235 0.00000 -0.00235 2.02795 A19 1.87477 -0.00004 -0.00129 0.00000 -0.00129 1.87348 A20 1.83427 0.00068 0.00309 0.00000 0.00309 1.83736 A21 1.87504 -0.00057 0.00073 0.00000 0.00073 1.87577 A22 1.74888 -0.00002 -0.00164 0.00000 -0.00164 1.74724 A23 1.90509 -0.00145 -0.00062 0.00000 -0.00062 1.90447 A24 1.90428 0.00183 0.00590 0.00000 0.00590 1.91018 A25 1.92078 0.00016 -0.00065 0.00000 -0.00065 1.92014 A26 1.86205 0.00001 0.00193 0.00000 0.00193 1.86397 A27 1.93137 0.00013 -0.00020 0.00000 -0.00020 1.93117 A28 1.91440 0.00007 0.00069 0.00000 0.00069 1.91509 A29 1.93159 -0.00027 -0.00076 0.00000 -0.00076 1.93083 A30 1.90227 -0.00009 -0.00091 0.00000 -0.00091 1.90136 A31 2.12664 -0.00041 -0.00088 0.00000 -0.00088 2.12576 A32 2.00553 0.00062 0.00098 0.00000 0.00098 2.00650 A33 2.15042 -0.00022 -0.00002 0.00000 -0.00002 2.15039 A34 1.98926 -0.00033 0.00056 0.00000 0.00056 1.98982 A35 2.03366 -0.00028 0.00030 0.00000 0.00030 2.03396 A36 2.09863 0.00066 0.00019 0.00000 0.00019 2.09882 A37 1.93067 -0.00086 -0.00076 0.00000 -0.00076 1.92991 A38 1.90810 0.00200 0.00193 0.00000 0.00193 1.91003 A39 1.97600 0.00170 -0.00020 0.00000 -0.00020 1.97580 A40 1.91976 0.00068 0.00118 0.00000 0.00118 1.92094 A41 1.84326 0.00082 -0.00048 0.00000 -0.00048 1.84278 A42 1.88455 -0.00448 -0.00173 0.00000 -0.00173 1.88282 A43 1.91465 -0.00059 -0.00036 0.00000 -0.00036 1.91429 A44 1.91238 -0.00053 -0.00103 0.00000 -0.00103 1.91135 A45 2.00069 0.00254 0.00356 0.00000 0.00356 2.00425 A46 1.88112 0.00027 0.00063 0.00000 0.00063 1.88175 A47 1.86809 -0.00051 -0.00042 0.00000 -0.00042 1.86767 A48 1.88293 -0.00129 -0.00251 0.00000 -0.00251 1.88042 A49 1.76045 -0.00277 0.00223 0.00000 0.00223 1.76268 A50 2.07979 -0.00120 0.00020 0.00000 0.00020 2.07998 A51 2.03287 -0.00054 0.00002 0.00000 0.00002 2.03289 A52 2.16711 0.00163 -0.00029 0.00000 -0.00029 2.16682 A53 2.05028 0.00054 -0.00254 0.00000 -0.00252 2.04776 A54 2.09578 0.00035 -0.00072 0.00000 -0.00070 2.09508 A55 2.11110 -0.00095 0.00023 0.00000 0.00025 2.11134 A56 1.92161 -0.00094 0.00107 0.00000 0.00107 1.92269 A57 1.93404 0.00149 -0.00165 0.00000 -0.00165 1.93238 A58 1.94923 0.00098 -0.00125 0.00000 -0.00125 1.94798 A59 1.92726 -0.00018 -0.00041 0.00000 -0.00041 1.92685 A60 1.82916 0.00043 0.00086 0.00000 0.00086 1.83002 A61 1.89994 -0.00187 0.00152 0.00000 0.00152 1.90146 A62 1.92300 0.00105 0.00059 0.00000 0.00059 1.92359 A63 1.89455 -0.00215 0.00010 0.00000 0.00010 1.89465 A64 1.95116 0.00230 -0.00057 0.00000 -0.00057 1.95059 A65 1.89060 0.00028 0.00051 0.00000 0.00051 1.89111 A66 1.87739 -0.00113 -0.00070 0.00000 -0.00070 1.87670 A67 1.92637 -0.00035 0.00009 0.00000 0.00009 1.92646 A68 1.75858 -0.00094 -0.00138 0.00000 -0.00138 1.75720 A69 2.11030 -0.00015 0.00154 0.00000 0.00154 2.11184 A70 2.01972 0.00028 -0.00099 0.00000 -0.00098 2.01874 A71 2.15197 -0.00013 -0.00028 0.00000 -0.00028 2.15170 A72 2.10175 -0.00021 -0.00167 0.00000 -0.00166 2.10009 A73 2.10416 -0.00096 -0.00055 0.00000 -0.00055 2.10361 A74 2.03936 0.00107 0.00060 0.00000 0.00060 2.03996 A75 1.86201 -0.00006 -0.00090 0.00000 -0.00090 1.86111 A76 1.95790 0.00073 0.00146 0.00000 0.00146 1.95936 A77 1.86098 -0.00101 0.00013 0.00000 0.00013 1.86111 A78 1.92704 -0.00068 0.00021 0.00000 0.00021 1.92725 A79 1.90024 -0.00092 -0.00114 0.00000 -0.00114 1.89910 A80 1.95191 0.00181 0.00012 0.00000 0.00012 1.95203 A81 1.89579 0.00067 0.00028 0.00000 0.00028 1.89607 A82 1.87798 0.00004 -0.00185 0.00000 -0.00185 1.87613 A83 2.01016 -0.00167 0.00059 0.00000 0.00059 2.01076 A84 1.84646 -0.00023 0.00011 0.00000 0.00011 1.84657 A85 1.89451 0.00152 0.00199 0.00000 0.00199 1.89650 A86 1.93176 -0.00023 -0.00115 0.00000 -0.00115 1.93060 A87 2.16318 -0.00342 -0.00119 0.00000 -0.00119 2.16200 A88 2.29451 0.00395 0.00115 0.00000 0.00115 2.29566 A89 1.82543 -0.00053 0.00006 0.00000 0.00006 1.82549 A90 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-0.00219 2.45324 D327 -1.74746 0.00016 -0.00287 0.00000 -0.00287 -1.75032 D328 0.36674 0.00013 -0.00322 0.00000 -0.00322 0.36352 D329 3.09916 -0.00025 -0.00403 0.00000 -0.00403 3.09513 D330 -0.01678 -0.00117 -0.00266 0.00000 -0.00266 -0.01944 D331 -0.04208 -0.00073 -0.00409 0.00000 -0.00409 -0.04617 D332 3.12517 -0.00165 -0.00272 0.00000 -0.00272 3.12245 D333 -1.12532 0.00232 0.00464 0.00000 0.00463 -1.12069 D334 0.99991 0.00100 0.00578 0.00000 0.00578 1.00570 D335 3.12385 0.00108 0.00430 0.00000 0.00430 3.12815 D336 2.01582 0.00292 0.00471 0.00000 0.00471 2.02054 D337 -2.14212 0.00159 0.00586 0.00000 0.00586 -2.13627 D338 -0.01819 0.00168 0.00438 0.00000 0.00438 -0.01381 D339 1.13330 -0.00041 0.00047 0.00000 0.00047 1.13376 D340 -3.07283 -0.00046 -0.00049 0.00000 -0.00049 -3.07332 D341 -0.98782 -0.00040 0.00032 0.00000 0.00032 -0.98750 D342 -1.05615 0.00013 -0.00054 0.00000 -0.00054 -1.05669 D343 1.02091 0.00008 -0.00150 0.00000 -0.00150 1.01941 D344 3.10592 0.00014 -0.00069 0.00000 -0.00069 3.10523 D345 3.08418 0.00028 0.00092 0.00000 0.00092 3.08510 D346 -1.12195 0.00023 -0.00004 0.00000 -0.00004 -1.12199 D347 0.96306 0.00029 0.00077 0.00000 0.00077 0.96383 D348 0.04503 0.00141 -0.00271 0.00000 -0.00271 0.04232 D349 -3.06366 0.00086 -0.00137 0.00000 -0.00137 -3.06504 D350 3.10393 0.00145 -0.00007 0.00000 -0.00007 3.10386 D351 -0.00476 0.00091 0.00126 0.00000 0.00126 -0.00349 D352 -0.05757 -0.00008 -0.00143 0.00000 -0.00143 -0.05900 D353 3.06956 -0.00034 0.00177 0.00000 0.00177 3.07133 D354 -3.11670 -0.00019 -0.00416 0.00000 -0.00416 -3.12086 D355 0.01044 -0.00045 -0.00095 0.00000 -0.00096 0.00948 D356 -3.11219 -0.00152 0.00026 0.00000 0.00026 -3.11194 D357 -0.02458 -0.00077 0.00348 0.00000 0.00348 -0.02111 D358 -0.00295 -0.00102 -0.00109 0.00000 -0.00109 -0.00404 D359 3.08466 -0.00027 0.00213 0.00000 0.00213 3.08679 D360 0.00889 0.00069 0.00047 0.00000 0.00047 0.00936 D361 3.13070 0.00115 0.00029 0.00000 0.00029 3.13099 D362 -3.07467 -0.00012 -0.00305 0.00000 -0.00305 -3.07772 D363 0.04714 0.00034 -0.00323 0.00000 -0.00323 0.04391 D364 -0.90354 -0.00039 -0.01019 0.00000 -0.01019 -0.91373 D365 1.17790 -0.00041 -0.01020 0.00000 -0.01020 1.16770 D366 -2.98995 -0.00046 -0.01024 0.00000 -0.01024 -3.00018 D367 2.17080 0.00055 -0.00616 0.00000 -0.00616 2.16464 D368 -2.03096 0.00052 -0.00616 0.00000 -0.00616 -2.03712 D369 0.08439 0.00048 -0.00621 0.00000 -0.00621 0.07818 D370 3.11458 -0.00042 0.00352 0.00000 0.00352 3.11810 D371 -0.01242 -0.00018 0.00029 0.00000 0.00029 -0.01213 D372 -0.00863 -0.00093 0.00366 0.00000 0.00366 -0.00496 D373 -3.13562 -0.00068 0.00043 0.00000 0.00043 -3.13519 D374 -1.12565 -0.00291 -0.00314 0.00000 -0.00314 -1.12878 D375 1.02242 -0.00153 0.00040 0.00000 0.00040 1.02282 D376 3.12641 -0.00207 -0.00008 0.00000 -0.00008 3.12633 D377 1.99304 -0.00234 -0.00333 0.00000 -0.00333 1.98971 D378 -2.14208 -0.00097 0.00021 0.00000 0.00021 -2.14187 D379 -0.03809 -0.00150 -0.00027 0.00000 -0.00027 -0.03837 D380 1.15613 0.00180 0.00234 0.00000 0.00234 1.15847 D381 -3.04213 0.00173 0.00127 0.00000 0.00127 -3.04086 D382 -0.96109 0.00177 0.00170 0.00000 0.00170 -0.95939 D383 -1.06013 -0.00140 -0.00171 0.00000 -0.00171 -1.06185 D384 1.02479 -0.00147 -0.00279 0.00000 -0.00279 1.02201 D385 3.10583 -0.00142 -0.00235 0.00000 -0.00235 3.10348 D386 3.10132 -0.00028 -0.00080 0.00000 -0.00080 3.10052 D387 -1.09694 -0.00035 -0.00187 0.00000 -0.00187 -1.09881 D388 0.98410 -0.00031 -0.00143 0.00000 -0.00143 0.98266 D389 0.02413 0.00002 -0.00090 0.00000 -0.00090 0.02322 D390 -3.12774 0.00028 -0.00113 0.00000 -0.00113 -3.12887 D391 -3.11745 -0.00001 0.00155 0.00000 0.00155 -3.11590 D392 0.01387 0.00025 0.00132 0.00000 0.00132 0.01519 D393 -0.01818 -0.00056 0.00102 0.00000 0.00102 -0.01717 D394 3.12840 -0.00018 0.00105 0.00000 0.00104 3.12944 D395 3.12339 -0.00053 -0.00146 0.00000 -0.00146 3.12193 D396 -0.01321 -0.00016 -0.00143 0.00000 -0.00144 -0.01465 D397 3.12197 0.00002 -0.00091 0.00000 -0.00091 3.12106 D398 0.00149 0.00007 -0.00142 0.00000 -0.00142 0.00008 D399 -0.00946 -0.00024 -0.00070 0.00000 -0.00070 -0.01015 D400 -3.12993 -0.00019 -0.00120 0.00000 -0.00120 -3.13113 D401 0.00110 0.00013 -0.00020 0.00000 -0.00020 0.00090 D402 -3.12510 0.00010 -0.00062 0.00000 -0.00062 -3.12571 D403 3.12057 0.00007 0.00034 0.00000 0.00034 3.12091 D404 -0.00563 0.00004 -0.00008 0.00000 -0.00008 -0.00571 D405 -0.98740 -0.00003 0.00208 0.00000 0.00208 -0.98532 D406 1.10923 -0.00006 0.00206 0.00000 0.00206 1.11130 D407 -3.08639 -0.00005 0.00204 0.00000 0.00204 -3.08435 D408 2.17999 0.00003 0.00148 0.00000 0.00148 2.18146 D409 -2.00657 0.00001 0.00146 0.00000 0.00146 -2.00511 D410 0.08099 0.00001 0.00144 0.00000 0.00144 0.08243 D411 -3.12913 0.00039 0.00106 0.00000 0.00106 -3.12807 D412 0.00756 0.00002 0.00103 0.00000 0.00103 0.00859 D413 -0.00169 0.00034 0.00145 0.00000 0.00145 -0.00023 D414 3.13500 -0.00004 0.00142 0.00000 0.00142 3.13643 D415 1.90618 -0.00075 -0.00382 0.00000 -0.00382 1.90235 D416 -2.31925 0.00005 -0.00522 0.00000 -0.00522 -2.32447 D417 -0.26682 -0.00020 -0.00697 0.00000 -0.00696 -0.27379 D418 -1.21755 -0.00074 -0.00433 0.00000 -0.00433 -1.22188 D419 0.84021 0.00006 -0.00572 0.00000 -0.00572 0.83449 D420 2.89264 -0.00019 -0.00747 0.00000 -0.00747 2.88517 D421 2.10704 0.00111 0.02290 0.00000 0.02290 2.12994 D422 -2.01813 0.00063 0.02764 0.00000 0.02764 -1.99049 D423 0.02212 0.00025 0.02445 0.00000 0.02445 0.04658 D424 0.00593 0.00037 0.02486 0.00000 0.02486 0.03079 D425 2.16395 -0.00011 0.02960 0.00000 0.02960 2.19355 D426 -2.07899 -0.00049 0.02641 0.00000 0.02641 -2.05257 D427 -2.01200 0.00036 0.02606 0.00000 0.02606 -1.98594 D428 0.14602 -0.00013 0.03079 0.00000 0.03079 0.17681 D429 2.18627 -0.00050 0.02761 0.00000 0.02761 2.21388 D430 2.84289 -0.00004 -0.03205 0.00000 -0.03205 2.81084 D431 -0.33336 0.00031 -0.03295 0.00000 -0.03295 -0.36631 D432 0.66032 0.00007 -0.03448 0.00000 -0.03448 0.62584 D433 -2.51593 0.00042 -0.03538 0.00000 -0.03538 -2.55132 D434 -1.31563 0.00012 -0.03602 0.00000 -0.03602 -1.35165 D435 1.79130 0.00048 -0.03692 0.00000 -0.03692 1.75438 D436 -2.06394 -0.00054 0.05687 0.00000 0.05687 -2.00707 D437 0.03546 -0.00037 0.05059 0.00000 0.05059 0.08605 D438 2.16826 -0.00100 0.05241 0.00000 0.05242 2.22067 D439 1.02020 -0.00024 0.06072 0.00000 0.06072 1.08092 D440 3.11959 -0.00007 0.05444 0.00000 0.05444 -3.10916 D441 -1.03080 -0.00070 0.05627 0.00000 0.05627 -0.97453 D442 -2.18040 -0.00003 0.00567 0.00000 0.00567 -2.17472 D443 -0.05491 -0.00004 0.00574 0.00000 0.00574 -0.04917 D444 2.06692 -0.00004 0.00564 0.00000 0.00564 2.07257 D445 0.93909 -0.00004 0.00340 0.00000 0.00340 0.94249 D446 3.06458 -0.00005 0.00346 0.00000 0.00346 3.06805 D447 -1.09677 -0.00005 0.00337 0.00000 0.00337 -1.09341 D448 -0.88515 -0.00018 0.02027 0.00000 0.02027 -0.86488 D449 1.21827 -0.00024 0.02073 0.00000 0.02073 1.23900 D450 -2.98813 -0.00019 0.01862 0.00000 0.01862 -2.96952 D451 2.26186 -0.00005 0.01885 0.00000 0.01885 2.28071 D452 -1.91790 -0.00012 0.01931 0.00000 0.01931 -1.89859 D453 0.15888 -0.00007 0.01720 0.00000 0.01720 0.17608 Item Value Threshold Converged? Maximum Force 0.006637 0.002500 NO RMS Force 0.001060 0.001667 YES Maximum Displacement 0.273968 0.010000 NO RMS Displacement 0.036282 0.006667 NO Predicted change in Energy=-3.355076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 13:52:03 2025, MaxMem= 4026531840 cpu: 5.3 elap: 0.4 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.628375 -1.655634 2.278701 2 1 0 16.320969 -1.978823 1.559557 3 6 0 15.043265 -0.333451 2.111561 4 1 0 15.111080 0.207834 3.062970 5 6 0 15.762870 0.447769 0.993463 6 1 0 15.925290 -0.233285 0.147599 7 1 0 15.102126 1.251882 0.656717 8 6 0 17.142531 0.998653 1.355606 9 1 0 17.795784 0.189464 1.685435 10 1 0 17.605967 1.453615 0.475255 11 16 0 17.190403 2.246542 2.714299 12 6 0 16.083204 3.520376 2.018590 13 1 0 15.056749 3.145484 1.983782 14 1 0 16.137807 4.383827 2.684666 15 1 0 16.418255 3.819655 1.021088 16 6 0 13.535797 -0.357455 1.785714 17 8 0 12.864241 0.673096 1.747065 18 7 0 21.255229 10.721320 0.045121 19 1 0 21.070748 10.641051 -0.950272 20 6 0 21.072905 9.474675 0.786185 21 1 0 20.084893 9.447673 1.256399 22 6 0 21.234932 8.277323 -0.174870 23 1 0 22.252842 8.263337 -0.578253 24 1 0 21.079758 7.344002 0.374684 25 16 0 20.091827 8.279168 -1.605374 26 6 0 22.081781 9.298774 1.934015 27 8 0 21.736404 8.690316 2.950480 28 7 0 21.394169 9.427275 6.097539 29 1 0 20.426460 9.417015 5.799206 30 6 0 21.827717 8.367369 6.994765 31 1 0 22.063343 8.780841 7.981659 32 6 0 20.747908 7.279672 7.113381 33 1 0 20.578321 6.807766 6.141074 34 1 0 21.099917 6.514443 7.810812 35 16 0 19.139542 7.973504 7.681082 36 6 0 23.140995 7.718578 6.514336 37 8 0 24.014167 7.377808 7.319425 38 7 0 23.236865 7.506338 5.178347 39 1 0 22.575328 7.948873 4.536534 40 6 0 24.467428 6.980818 4.598123 41 1 0 24.885162 6.282109 5.329494 42 6 0 24.221445 6.268816 3.253799 43 1 0 23.885532 7.007487 2.524332 44 1 0 25.192865 5.907938 2.888562 45 6 0 23.227023 5.152078 3.296885 46 7 0 23.543620 3.846841 3.650598 47 1 0 24.454790 3.499991 3.910354 48 6 0 22.412830 3.094187 3.562675 49 1 0 22.369561 2.035584 3.769856 50 7 0 21.393050 3.840201 3.182604 51 6 0 21.883513 5.118339 3.016800 52 1 0 21.240127 5.932261 2.721010 53 6 0 25.431621 8.178689 4.446280 54 8 0 25.557389 8.816570 3.397684 55 26 0 19.491391 3.161779 2.897191 56 6 0 20.352542 -0.064299 3.693236 57 6 0 20.259988 2.551170 -0.366915 58 6 0 18.502618 6.350599 2.076287 59 6 0 18.907473 3.818052 6.188475 60 7 0 20.193838 1.569881 1.873249 61 6 0 20.411862 0.303169 2.347878 62 6 0 20.748967 -0.618368 1.257226 63 6 0 20.800497 0.145422 0.124058 64 6 0 20.428769 1.499863 0.521102 65 6 0 21.086660 -0.280334 -1.284837 66 6 0 20.821259 -2.113621 1.391981 67 6 0 19.407531 -2.743386 1.437786 68 6 0 18.588483 -2.577557 0.129033 69 8 0 19.209567 -2.661935 -0.951842 70 8 0 17.331686 -2.381907 0.264646 71 7 0 19.366895 4.246940 1.173040 72 6 0 19.755036 3.822945 -0.070278 73 6 0 19.561014 4.864973 -1.053326 74 6 0 19.035030 5.946002 -0.373593 75 6 0 18.936674 5.540554 1.024261 76 6 0 19.886737 4.731327 -2.513713 77 6 0 18.629068 7.285105 -0.902382 78 6 0 17.569013 7.249313 -2.011977 79 7 0 18.783119 4.764797 3.935418 80 6 0 18.452448 5.997251 3.424679 81 6 0 18.083046 6.909172 4.486967 82 6 0 18.192353 6.196749 5.662320 83 6 0 18.641967 4.858680 5.290897 84 6 0 17.733370 8.354434 4.273231 85 6 0 17.946735 6.636303 7.073377 86 6 0 16.529634 7.158794 7.352224 87 7 0 19.627925 2.097321 4.603398 88 6 0 19.355431 2.543129 5.869897 89 6 0 19.586747 1.486497 6.850083 90 6 0 19.993139 0.384377 6.151892 91 6 0 20.005629 0.787807 4.741165 92 6 0 19.374984 1.627132 8.327771 93 6 0 20.351022 -0.989111 6.631352 94 6 0 19.319920 -2.092218 6.265971 95 6 0 19.923976 -3.274280 5.423849 96 8 0 19.246447 -4.326694 5.431274 97 8 0 20.999691 -3.023881 4.802048 98 1 0 19.955309 2.458829 8.753036 99 1 0 18.319987 1.814492 8.573415 100 1 0 19.673241 0.713700 8.851441 101 1 0 18.519170 8.864012 3.698166 102 1 0 16.796960 8.475171 3.709897 103 1 0 17.625351 8.889302 5.219886 104 1 0 20.821073 4.177403 -2.662201 105 1 0 19.104881 4.183287 -3.059097 106 1 0 20.009036 5.708445 -2.989123 107 1 0 20.165984 -0.342974 -1.875558 108 1 0 21.778492 0.415386 -1.782471 109 1 0 21.513298 -1.284319 -1.306545 110 1 0 18.835819 -2.500542 7.160516 111 1 0 18.507514 -1.665851 5.661896 112 1 0 16.288019 8.036150 6.746036 113 1 0 15.806679 6.372010 7.110467 114 1 0 16.409948 7.425456 8.409247 115 1 0 17.915641 6.694906 -2.888263 116 1 0 16.674359 6.745610 -1.630368 117 1 0 17.289948 8.261697 -2.328596 118 1 0 19.522119 -3.817856 1.638953 119 1 0 18.851405 -2.338136 2.288609 120 1 0 21.290434 -1.308103 6.160730 121 1 0 20.518388 -0.965621 7.716461 122 1 0 21.351871 -2.534987 0.532183 123 1 0 21.349154 -2.404883 2.307532 124 1 0 18.738020 4.008641 7.243041 125 1 0 18.187950 7.361477 1.836237 126 1 0 20.494452 2.346804 -1.406549 127 1 0 20.597473 -1.095785 3.954767 128 1 0 18.119521 5.793614 7.745012 129 1 0 18.238338 7.900197 -0.088662 130 6 0 15.606400 -2.268470 3.507574 131 8 0 14.996475 -1.804877 4.472715 132 6 0 16.335233 -3.603204 3.559986 133 1 0 15.597480 -4.391586 3.761676 134 1 0 16.843395 -3.830566 2.619388 135 1 0 17.069146 -3.629346 4.374226 136 7 0 13.028891 -1.586347 1.508277 137 1 0 13.630278 -2.392987 1.604836 138 1 0 12.039131 -1.684705 1.343930 139 6 0 20.949277 11.926523 0.631217 140 8 0 20.767926 12.049543 1.835357 141 6 0 20.882186 13.116905 -0.316984 142 1 0 21.563693 13.893849 0.042713 143 1 0 21.136542 12.868930 -1.352095 144 1 0 19.869290 13.531882 -0.288669 145 7 0 23.334671 9.743549 1.706804 146 1 0 24.092583 9.529672 2.359000 147 1 0 23.535553 10.258613 0.862522 148 6 0 22.155669 10.547543 5.912188 149 8 0 23.291445 10.637722 6.376049 150 6 0 21.497247 11.654073 5.106991 151 1 0 21.064069 11.286307 4.172317 152 1 0 20.696142 12.122014 5.693599 153 1 0 22.248458 12.411169 4.875727 154 7 0 26.102582 8.485235 5.589759 155 1 0 25.705036 8.122421 6.457872 156 1 0 26.490811 9.420790 5.627780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333624 0.0150697 0.0136367 Leave Link 202 at Tue Apr 1 13:52:03 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18798.9138224160 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 13:52:04 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75464 LenP2D= 219350. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1332 1331 1331 1332 1332 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 13:52:07 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 13:52:07 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.000837 0.004081 -0.014837 Rot= 1.000000 -0.000142 0.000142 0.000040 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.001718 -0.006414 0.018417 Rot= 1.000000 0.000192 -0.000167 -0.000068 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.03D-01 Max alpha theta= 3.279 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 13:52:10 2025, MaxMem= 4026531840 cpu: 57.3 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87747408339 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87747408339 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-06 BMatP= 6.09D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.151 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=1.17D-03 OVMax= 8.57D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.20D-06 CP: 1.00D+00 E= -5072.87747636812 Delta-E= -0.000002284731 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87747636812 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-06 BMatP= 6.09D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.495D+00 0.505D+00 Coeff-En: 0.334D+00 0.666D+00 Coeff: 0.495D+00 0.505D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=5.64D-04 DE=-2.28D-06 OVMax= 5.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 8.70D-01 E= -5072.87747970465 Delta-E= -0.000003336532 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87747970465 IErMin= 3 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 5.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-01 0.344D+00 0.606D+00 Coeff: 0.497D-01 0.344D+00 0.606D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.62D-04 DE=-3.34D-06 OVMax= 3.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.44D-07 CP: 1.00D+00 9.50D-01 5.86D-01 E= -5072.87748069122 Delta-E= -0.000000986565 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87748069122 IErMin= 4 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-02 0.205D+00 0.432D+00 0.370D+00 Coeff: -0.742D-02 0.205D+00 0.432D+00 0.370D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=7.32D-05 DE=-9.87D-07 OVMax= 2.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 9.51D-01 6.84D-01 2.92D-01 E= -5072.87748096724 Delta-E= -0.000000276028 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87748096724 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.141D+00 0.303D+00 0.306D+00 0.260D+00 Coeff: -0.101D-01 0.141D+00 0.303D+00 0.306D+00 0.260D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=4.93D-05 DE=-2.76D-07 OVMax= 9.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 9.52D-01 6.82D-01 4.00D-01 3.58D-01 E= -5072.87748102322 Delta-E= -0.000000055978 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87748102322 IErMin= 6 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 8.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-02 0.680D-01 0.147D+00 0.169D+00 0.230D+00 0.392D+00 Coeff: -0.671D-02 0.680D-01 0.147D+00 0.169D+00 0.230D+00 0.392D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=1.55D-05 DE=-5.60D-08 OVMax= 4.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.65D-08 CP: 1.00D+00 9.53D-01 6.76D-01 4.44D-01 3.74D-01 CP: 4.94D-01 E= -5072.87748102876 Delta-E= -0.000000005541 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87748102876 IErMin= 7 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.259D-01 0.556D-01 0.743D-01 0.140D+00 0.335D+00 Coeff-Com: 0.373D+00 Coeff: -0.339D-02 0.259D-01 0.556D-01 0.743D-01 0.140D+00 0.335D+00 Coeff: 0.373D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=4.25D-06 DE=-5.54D-09 OVMax= 3.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 9.54D-01 6.77D-01 4.19D-01 4.46D-01 CP: 6.28D-01 4.45D-01 E= -5072.87748102939 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87748102939 IErMin= 8 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-03 0.348D-02 0.692D-02 0.147D-01 0.464D-01 0.142D+00 Coeff-Com: 0.246D+00 0.542D+00 Coeff: -0.833D-03 0.348D-02 0.692D-02 0.147D-01 0.464D-01 0.142D+00 Coeff: 0.246D+00 0.542D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.36D-06 DE=-6.33D-10 OVMax= 6.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.90D-09 CP: 1.00D+00 9.54D-01 6.77D-01 4.25D-01 4.42D-01 CP: 6.40D-01 5.44D-01 6.49D-01 E= -5072.87748103111 Delta-E= -0.000000001713 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87748103111 IErMin= 9 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-04-0.157D-02-0.377D-02-0.181D-02 0.830D-02 0.376D-01 Coeff-Com: 0.972D-01 0.330D+00 0.534D+00 Coeff: -0.273D-04-0.157D-02-0.377D-02-0.181D-02 0.830D-02 0.376D-01 Coeff: 0.972D-01 0.330D+00 0.534D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=7.24D-07 DE=-1.71D-09 OVMax= 2.48D-06 SCF Done: E(RB3LYP) = -5072.87748103 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0158 KE= 4.994037181593D+03 PE=-4.958227758418D+04 EE= 2.071644909914D+04 Leave Link 502 at Tue Apr 1 13:55:44 2025, MaxMem= 4026531840 cpu: 3827.4 elap: 213.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 13:55:44 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75464 LenP2D= 219350. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 13:55:44 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 13:55:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 13:57:04 2025, MaxMem= 4026531840 cpu: 1426.0 elap: 79.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.08292933D+01 7.57401266D-01-1.32995727D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001625027 0.001351872 0.001347686 2 1 -0.000188445 -0.000692506 0.000401911 3 6 0.000103012 -0.000622462 0.000025405 4 1 0.000037379 0.000296864 -0.000094385 5 6 0.000220480 0.000081082 -0.000288634 6 1 -0.000155342 0.000003160 -0.000068467 7 1 -0.000098866 0.000294351 -0.000072096 8 6 0.000043758 0.000007779 0.000320889 9 1 0.000010489 -0.000015147 0.000146428 10 1 0.000012215 -0.000112805 0.000072112 11 16 -0.000201160 -0.000071147 -0.000193495 12 6 0.000106549 -0.000188940 -0.000201420 13 1 -0.000075018 -0.000005774 -0.000091562 14 1 0.000127256 -0.000083353 0.000025823 15 1 -0.000132770 -0.000000398 -0.000013442 16 6 -0.000127801 0.000416571 0.000151440 17 8 0.000040150 -0.000325387 0.000139543 18 7 0.000168120 0.000174530 0.000149995 19 1 -0.000173540 -0.000045928 0.000058581 20 6 0.000013443 0.000046805 -0.000072816 21 1 -0.000062162 -0.000043187 -0.000059124 22 6 -0.000424881 -0.000498320 0.000246890 23 1 0.000026616 0.000144437 -0.000137034 24 1 0.000151498 -0.000016394 -0.000077864 25 16 -0.000171882 -0.000098944 -0.000190784 26 6 0.000673882 0.000802249 -0.000052932 27 8 -0.000403959 -0.000851181 -0.000341189 28 7 0.000014300 -0.000005552 0.001250291 29 1 0.000260754 -0.000134575 -0.000478213 30 6 0.000151511 0.000451200 -0.000454951 31 1 0.000127026 0.000023289 0.000015109 32 6 -0.000063416 -0.000038815 0.000207344 33 1 -0.000021568 -0.000028106 -0.000003398 34 1 -0.000009467 0.000053088 0.000054217 35 16 -0.000040439 -0.000408310 -0.000016134 36 6 -0.000069205 0.000162470 -0.000430700 37 8 -0.000070578 -0.000240520 0.000640073 38 7 -0.000266810 -0.000479695 0.000214545 39 1 0.000022469 0.000833159 0.000022325 40 6 0.000261381 0.000018216 0.000124670 41 1 -0.000043152 0.000033926 -0.000055734 42 6 0.000001833 0.000117098 0.000155259 43 1 -0.000048747 0.000662631 -0.000349680 44 1 -0.000149475 0.000040793 0.000003741 45 6 0.000171365 -0.000322702 0.000306401 46 7 0.000017956 0.000035177 -0.000195474 47 1 -0.000000824 -0.000015759 -0.000082501 48 6 -0.000192004 -0.000001436 0.000226372 49 1 -0.000058244 -0.000015749 0.000001262 50 7 -0.000038778 0.000180185 -0.000123424 51 6 0.000113616 -0.000178544 -0.000098988 52 1 -0.000085173 0.000039401 -0.000020616 53 6 0.000591449 -0.000073316 0.000844697 54 8 0.000440683 0.000142053 0.000198308 55 26 0.000273607 -0.000295851 0.000356109 56 6 -0.000131435 0.000085001 -0.000430012 57 6 -0.000055601 0.000187854 -0.000093051 58 6 -0.000276533 0.000114366 -0.000066460 59 6 0.000049902 -0.000054445 -0.000104857 60 7 -0.000150074 0.000320948 -0.000551317 61 6 0.000275904 -0.000380187 0.000156301 62 6 -0.000198879 -0.000106062 0.000234261 63 6 -0.000017389 -0.000140053 -0.000088365 64 6 0.000174301 -0.000136320 0.000490308 65 6 -0.000165059 -0.000053898 -0.000041819 66 6 -0.000153073 -0.000026760 -0.000083592 67 6 -0.000156308 -0.000499361 0.000016489 68 6 0.000045333 0.003014981 -0.000074335 69 8 -0.000132079 -0.001035672 -0.000371823 70 8 -0.000124766 -0.000783405 -0.000687522 71 7 -0.000362847 0.000378461 0.000006395 72 6 0.000197261 0.000133048 -0.000342682 73 6 -0.000259729 -0.000054804 0.000123416 74 6 0.000261270 0.000259417 0.000053337 75 6 0.000492438 -0.000409631 -0.000008161 76 6 0.000019198 -0.000069424 -0.000065121 77 6 0.000230558 -0.000098720 -0.000031216 78 6 -0.000122121 0.000031794 -0.000083438 79 7 -0.000086299 -0.000049975 0.000083844 80 6 0.000379757 0.000274750 0.000269101 81 6 0.000100917 -0.000195877 0.000066086 82 6 -0.000030369 -0.000433112 -0.000051133 83 6 -0.000272833 0.000191724 -0.000267676 84 6 0.000035644 0.000105471 -0.000105644 85 6 0.000088464 0.000484071 0.000163827 86 6 -0.000167211 -0.000070899 -0.000002108 87 7 -0.000101610 -0.000457815 -0.000140328 88 6 -0.000255527 -0.000073700 0.000427748 89 6 0.000111024 0.000027918 -0.000093037 90 6 0.000055066 -0.000139214 -0.000745611 91 6 0.000250520 0.000791760 0.000184810 92 6 0.000022140 0.000100895 0.000134045 93 6 0.000009233 -0.000236759 0.000059288 94 6 -0.000177273 0.000619156 -0.000305679 95 6 0.000614484 -0.000230598 -0.000427737 96 8 -0.000221381 0.000138005 -0.000186941 97 8 -0.000500970 -0.000387929 0.000692108 98 1 0.000001364 0.000015390 0.000057576 99 1 0.000003260 0.000029434 0.000010848 100 1 -0.000026658 -0.000000555 0.000027116 101 1 -0.000053962 -0.000015708 -0.000113055 102 1 -0.000051021 0.000040526 0.000066556 103 1 0.000001040 0.000034126 0.000031626 104 1 -0.000073088 -0.000068100 0.000052275 105 1 -0.000008747 0.000069869 -0.000110349 106 1 0.000034035 0.000026441 -0.000031359 107 1 -0.000003103 -0.000087880 0.000022790 108 1 0.000015163 0.000046198 0.000024887 109 1 0.000054682 0.000017762 0.000031822 110 1 0.000532542 -0.000438735 0.000023905 111 1 -0.000073260 0.000044806 0.000429515 112 1 0.000067105 0.000009057 -0.000043861 113 1 0.000027689 -0.000002554 0.000021755 114 1 -0.000073730 0.000042262 0.000074603 115 1 0.000042794 -0.000015901 -0.000013707 116 1 -0.000016521 -0.000017139 -0.000010356 117 1 -0.000035294 0.000035125 -0.000024168 118 1 0.000286255 0.000131189 0.000176868 119 1 0.000088925 0.000009478 -0.000006011 120 1 -0.000045299 0.000021407 0.000170238 121 1 -0.000361507 0.000347529 0.000093786 122 1 -0.000101100 0.000008662 -0.000044547 123 1 -0.000075481 0.000061178 0.000123583 124 1 -0.000059529 0.000045238 0.000031640 125 1 0.000110328 -0.000076438 0.000099030 126 1 -0.000045246 -0.000008474 0.000048379 127 1 0.000163332 -0.000097395 -0.000036606 128 1 0.000051111 -0.000069493 -0.000039971 129 1 0.000003002 -0.000017440 -0.000023217 130 6 0.000067380 -0.000298299 -0.000484670 131 8 -0.000855990 -0.000248770 -0.000152811 132 6 -0.000581999 -0.000383346 -0.000461723 133 1 0.000147367 0.000290696 0.000787635 134 1 -0.000145963 0.000050240 0.000040686 135 1 0.000559424 -0.000028192 -0.000281805 136 7 0.000197712 0.000024487 -0.000735714 137 1 -0.000260745 -0.000107625 0.000203230 138 1 -0.000045412 -0.000151419 0.000154780 139 6 0.000284752 0.000025562 -0.000047939 140 8 -0.000118875 -0.000008452 -0.000146028 141 6 -0.000004195 -0.000061111 0.000003248 142 1 -0.000039367 0.000006470 0.000036328 143 1 0.000038875 -0.000007421 0.000003782 144 1 -0.000021919 0.000030928 -0.000068024 145 7 -0.000725382 -0.000069733 -0.000376720 146 1 -0.000071412 -0.000782031 -0.000191860 147 1 -0.000127280 0.000161938 0.000035655 148 6 -0.000226162 0.000068603 0.000018856 149 8 0.000095538 -0.000273048 -0.000257496 150 6 0.000039481 0.000084113 0.000205044 151 1 0.000341731 0.000071510 0.000122421 152 1 -0.000154488 -0.000150843 -0.000008383 153 1 -0.000100595 0.000024865 0.000018700 154 7 -0.000372045 0.000114688 -0.000215541 155 1 -0.000097493 0.000082116 -0.000315866 156 1 0.000069822 -0.000222378 -0.000161442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014981 RMS 0.000311136 Leave Link 716 at Tue Apr 1 13:57:04 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003718420 RMS 0.000542707 Search for a local minimum. Step number 17 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54271D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 12 15 16 14 17 ITU= 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00228 0.00230 0.00231 0.00233 Eigenvalues --- 0.00237 0.00242 0.00245 0.00248 0.00259 Eigenvalues --- 0.00268 0.00274 0.00281 0.00309 0.00323 Eigenvalues --- 0.00341 0.00377 0.00432 0.00459 0.00534 Eigenvalues --- 0.00538 0.00722 0.00762 0.00772 0.00782 Eigenvalues --- 0.00787 0.00793 0.00857 0.00913 0.00941 Eigenvalues --- 0.00946 0.00960 0.01038 0.01052 0.01081 Eigenvalues --- 0.01088 0.01119 0.01126 0.01187 0.01215 Eigenvalues --- 0.01244 0.01257 0.01335 0.01363 0.01373 Eigenvalues --- 0.01397 0.01421 0.01429 0.01456 0.01468 Eigenvalues --- 0.01518 0.01546 0.01559 0.01584 0.01597 Eigenvalues --- 0.01616 0.01663 0.01668 0.01692 0.01759 Eigenvalues --- 0.01801 0.01858 0.01902 0.01935 0.01943 Eigenvalues --- 0.01966 0.01975 0.01993 0.02000 0.02011 Eigenvalues --- 0.02030 0.02037 0.02059 0.02071 0.02089 Eigenvalues --- 0.02119 0.02137 0.02150 0.02165 0.02192 Eigenvalues --- 0.02221 0.02242 0.02258 0.02291 0.02320 Eigenvalues --- 0.02377 0.02409 0.02434 0.02495 0.02843 Eigenvalues --- 0.02964 0.03023 0.03293 0.03390 0.03543 Eigenvalues --- 0.03681 0.03778 0.03814 0.03987 0.04078 Eigenvalues --- 0.04163 0.04251 0.04286 0.04320 0.04361 Eigenvalues --- 0.04454 0.04676 0.04717 0.04858 0.04917 Eigenvalues --- 0.04936 0.04961 0.05090 0.05145 0.05176 Eigenvalues --- 0.05277 0.05344 0.05350 0.05374 0.05393 Eigenvalues --- 0.05409 0.05519 0.05591 0.05672 0.05675 Eigenvalues --- 0.05695 0.05760 0.05870 0.05979 0.06129 Eigenvalues --- 0.06278 0.06289 0.06414 0.06466 0.06598 Eigenvalues --- 0.06839 0.06862 0.07022 0.07036 0.07044 Eigenvalues --- 0.07061 0.07067 0.07074 0.07100 0.07193 Eigenvalues --- 0.07195 0.07202 0.07231 0.07339 0.07401 Eigenvalues --- 0.07421 0.07526 0.07540 0.07825 0.07938 Eigenvalues --- 0.08047 0.08753 0.08794 0.09061 0.09182 Eigenvalues --- 0.09532 0.09654 0.09717 0.09755 0.09904 Eigenvalues --- 0.10153 0.10817 0.11178 0.11352 0.11450 Eigenvalues --- 0.11672 0.12028 0.12300 0.12473 0.12821 Eigenvalues --- 0.12953 0.13064 0.13126 0.13160 0.13333 Eigenvalues --- 0.13555 0.13899 0.14333 0.14763 0.14860 Eigenvalues --- 0.15260 0.15602 0.15639 0.15683 0.15848 Eigenvalues --- 0.15953 0.15977 0.15981 0.15994 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16009 0.16019 0.16030 0.16045 Eigenvalues --- 0.16071 0.16171 0.16535 0.17041 0.17252 Eigenvalues --- 0.17272 0.17423 0.17672 0.18155 0.18375 Eigenvalues --- 0.18762 0.18947 0.19025 0.19276 0.19518 Eigenvalues --- 0.19734 0.19992 0.20208 0.20754 0.20894 Eigenvalues --- 0.21078 0.21408 0.21697 0.22035 0.22199 Eigenvalues --- 0.22427 0.22483 0.22659 0.22838 0.22875 Eigenvalues --- 0.22998 0.23286 0.23472 0.23588 0.23696 Eigenvalues --- 0.23736 0.23759 0.23807 0.23912 0.23983 Eigenvalues --- 0.24071 0.24229 0.24423 0.24677 0.24724 Eigenvalues --- 0.24777 0.24821 0.24837 0.24865 0.24875 Eigenvalues --- 0.24926 0.24930 0.24938 0.24947 0.24952 Eigenvalues --- 0.24967 0.24975 0.24985 0.24987 0.24989 Eigenvalues --- 0.24991 0.24994 0.24995 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25041 0.25292 0.25421 Eigenvalues --- 0.26235 0.26943 0.27326 0.27879 0.27925 Eigenvalues --- 0.28091 0.28128 0.28189 0.28307 0.28414 Eigenvalues --- 0.28501 0.28640 0.28683 0.28721 0.29401 Eigenvalues --- 0.29473 0.30081 0.30566 0.30639 0.31030 Eigenvalues --- 0.31540 0.31624 0.32048 0.32303 0.32415 Eigenvalues --- 0.32443 0.32511 0.32618 0.32747 0.32856 Eigenvalues --- 0.33310 0.33781 0.33867 0.33891 0.33896 Eigenvalues --- 0.33905 0.33927 0.33936 0.33955 0.33957 Eigenvalues --- 0.33965 0.33969 0.33976 0.33986 0.34044 Eigenvalues --- 0.34112 0.34139 0.34142 0.34167 0.34177 Eigenvalues --- 0.34191 0.34210 0.34227 0.34238 0.34247 Eigenvalues --- 0.34259 0.34266 0.34276 0.34318 0.34331 Eigenvalues --- 0.34336 0.34339 0.34346 0.34366 0.34373 Eigenvalues --- 0.34375 0.34405 0.34410 0.34418 0.34425 Eigenvalues --- 0.34427 0.34438 0.34448 0.34455 0.34467 Eigenvalues --- 0.34502 0.34522 0.34564 0.34589 0.34612 Eigenvalues --- 0.34626 0.34648 0.34655 0.34666 0.34681 Eigenvalues --- 0.34733 0.34762 0.34923 0.35397 0.35472 Eigenvalues --- 0.35584 0.35611 0.35700 0.36063 0.36144 Eigenvalues --- 0.36299 0.36595 0.37003 0.37266 0.37409 Eigenvalues --- 0.37585 0.38008 0.38329 0.38879 0.39421 Eigenvalues --- 0.39935 0.40815 0.41378 0.41989 0.42395 Eigenvalues --- 0.43342 0.43610 0.43954 0.44662 0.44677 Eigenvalues --- 0.45000 0.45257 0.45366 0.45481 0.45700 Eigenvalues --- 0.45943 0.45996 0.46044 0.46081 0.46946 Eigenvalues --- 0.47421 0.47759 0.48465 0.48617 0.48753 Eigenvalues --- 0.48906 0.49111 0.49324 0.50009 0.50311 Eigenvalues --- 0.51297 0.51556 0.52067 0.52240 0.52323 Eigenvalues --- 0.53456 0.53946 0.54315 0.55943 0.58485 Eigenvalues --- 0.65738 0.69416 0.76672 0.82002 0.82897 Eigenvalues --- 0.84643 0.88009 0.89576 0.90691 0.91292 Eigenvalues --- 0.91563 0.92280 0.92954 1.30620 1.46775 Eigenvalues --- 4.48595 32.95262 RFO step: Lambda=-1.56491946D-03 EMin= 1.38545016D-03 Quartic linear search produced a step of -0.00059. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.02997338 RMS(Int)= 0.00029553 Iteration 2 RMS(Cart)= 0.00050773 RMS(Int)= 0.00002637 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002637 ITry= 1 IFail=0 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98314 -0.00019 -0.00000 0.00103 0.00103 1.98417 R2 2.75048 0.00035 0.00000 -0.00217 -0.00216 2.74832 R3 2.59532 -0.00021 0.00000 -0.00322 -0.00322 2.59210 R4 2.07248 0.00007 0.00000 -0.00057 -0.00057 2.07191 R5 2.91427 0.00070 0.00000 0.00046 0.00046 2.91474 R6 2.91484 0.00021 -0.00000 0.00093 0.00093 2.91578 R7 2.07500 0.00003 0.00000 -0.00031 -0.00030 2.07470 R8 2.06714 0.00030 -0.00000 0.00081 0.00080 2.06794 R9 2.88954 -0.00061 -0.00000 0.00067 0.00067 2.89021 R10 2.06172 0.00006 0.00000 -0.00004 -0.00004 2.06168 R11 2.06731 -0.00010 0.00000 -0.00034 -0.00034 2.06697 R12 3.48733 -0.00075 -0.00000 0.00022 0.00022 3.48755 R13 3.44975 -0.00010 0.00000 -0.00042 -0.00042 3.44933 R14 4.69233 -0.00025 -0.00000 0.00714 0.00714 4.69947 R15 2.06609 0.00008 -0.00000 0.00010 0.00010 2.06619 R16 2.06334 -0.00004 0.00000 -0.00028 -0.00028 2.06307 R17 2.06736 -0.00003 0.00000 -0.00025 -0.00025 2.06711 R18 2.32560 -0.00030 0.00000 -0.00049 -0.00049 2.32511 R19 2.56620 0.00033 0.00000 0.00053 0.00053 2.56674 R20 1.91906 -0.00002 -0.00000 0.00024 0.00024 1.91930 R21 2.76220 0.00012 0.00000 -0.00028 -0.00028 2.76191 R22 2.59769 -0.00014 -0.00000 0.00057 0.00057 2.59826 R23 2.06836 0.00003 -0.00000 0.00037 0.00037 2.06873 R24 2.91749 -0.00108 0.00000 0.00120 0.00120 2.91869 R25 2.90692 -0.00104 -0.00000 0.00026 0.00026 2.90717 R26 2.06928 0.00007 0.00000 -0.00050 -0.00050 2.06878 R27 2.06765 -0.00005 -0.00000 0.00030 0.00030 2.06795 R28 3.46033 -0.00132 -0.00000 0.00160 0.00160 3.46193 R29 3.59645 -0.00088 -0.00000 0.00566 0.00565 3.60211 R30 2.33189 0.00025 -0.00000 0.00111 0.00111 2.33299 R31 2.54881 -0.00100 0.00000 -0.00103 -0.00103 2.54777 R32 1.91373 -0.00011 0.00000 -0.00057 -0.00057 1.91316 R33 2.74913 -0.00085 0.00000 -0.00147 -0.00147 2.74766 R34 2.58363 -0.00016 -0.00000 -0.00027 -0.00027 2.58336 R35 2.07047 0.00005 0.00000 -0.00015 -0.00015 2.07032 R36 2.90498 0.00026 -0.00000 0.00015 0.00016 2.90514 R37 2.91315 -0.00010 -0.00000 -0.00101 -0.00101 2.91214 R38 2.06736 0.00002 -0.00000 0.00026 0.00026 2.06762 R39 2.06655 -0.00001 0.00000 -0.00005 -0.00005 2.06650 R40 3.47963 0.00002 0.00000 -0.00065 -0.00065 3.47898 R41 3.57563 0.00005 0.00000 0.00125 0.00125 3.57688 R42 2.33496 0.00043 -0.00000 0.00070 0.00070 2.33566 R43 2.56272 0.00032 -0.00000 -0.00023 -0.00023 2.56250 R44 1.93214 0.00033 0.00000 0.00049 0.00049 1.93263 R45 2.75610 0.00050 0.00000 0.00031 0.00031 2.75640 R46 2.06802 -0.00008 0.00000 0.00000 0.00000 2.06802 R47 2.91206 0.00118 0.00000 0.00003 0.00002 2.91208 R48 2.91999 0.00039 -0.00000 0.00063 0.00063 2.92062 R49 2.06196 0.00070 0.00000 0.00058 0.00058 2.06254 R50 2.07637 -0.00015 -0.00000 -0.00019 -0.00019 2.07618 R51 2.82692 0.00126 -0.00000 0.00050 0.00050 2.82741 R52 2.62460 -0.00008 -0.00000 0.00007 0.00006 2.62467 R53 2.59423 0.00111 -0.00000 0.00020 0.00020 2.59443 R54 1.90667 -0.00002 0.00000 -0.00005 -0.00005 1.90662 R55 2.57232 -0.00025 -0.00000 -0.00018 -0.00018 2.57215 R56 2.04006 0.00002 -0.00000 0.00012 0.00012 2.04018 R57 2.49340 -0.00029 0.00000 -0.00012 -0.00012 2.49328 R58 2.60596 0.00109 -0.00000 0.00038 0.00038 2.60634 R59 3.85338 0.00083 0.00000 0.00074 0.00074 3.85412 R60 2.03872 0.00009 0.00000 0.00008 0.00008 2.03880 R61 2.33154 -0.00005 -0.00000 0.00032 0.00032 2.33186 R62 2.57149 -0.00079 0.00000 -0.00130 -0.00130 2.57019 R63 3.81520 0.00009 0.00000 -0.00033 -0.00034 3.81486 R64 3.85697 0.00071 0.00000 0.00021 0.00020 3.85717 R65 3.84931 -0.00014 0.00000 0.00055 0.00054 3.84985 R66 3.80903 -0.00009 -0.00000 0.00189 0.00188 3.81091 R67 2.63787 0.00003 0.00000 0.00117 0.00118 2.63905 R68 2.63519 0.00067 0.00000 -0.00114 -0.00114 2.63406 R69 2.06349 0.00012 0.00000 0.00016 0.00016 2.06364 R70 2.62005 -0.00049 -0.00000 -0.00075 -0.00074 2.61931 R71 2.64587 -0.00073 0.00000 0.00071 0.00071 2.64659 R72 2.05066 -0.00005 0.00000 -0.00008 -0.00008 2.05059 R73 2.63976 0.00096 0.00000 -0.00058 -0.00057 2.63919 R74 2.63583 0.00096 0.00000 -0.00044 -0.00043 2.63540 R75 2.05147 -0.00013 -0.00000 -0.00005 -0.00005 2.05143 R76 2.64497 -0.00011 -0.00000 -0.00076 -0.00075 2.64422 R77 2.62365 -0.00026 0.00000 0.00071 0.00073 2.62438 R78 2.05029 0.00005 0.00000 -0.00006 -0.00006 2.05022 R79 2.58925 0.00008 -0.00000 -0.00150 -0.00150 2.58775 R80 2.59684 -0.00013 0.00000 0.00155 0.00155 2.59839 R81 2.77243 0.00028 0.00000 -0.00054 -0.00054 2.77188 R82 2.58423 -0.00079 -0.00000 0.00064 0.00065 2.58488 R83 2.84036 -0.00098 -0.00000 -0.00028 -0.00028 2.84007 R84 2.75818 -0.00059 -0.00000 -0.00028 -0.00028 2.75791 R85 2.83342 -0.00003 0.00000 0.00011 0.00011 2.83353 R86 2.07054 -0.00000 0.00000 -0.00010 -0.00010 2.07044 R87 2.07895 0.00003 -0.00000 0.00009 0.00009 2.07904 R88 2.06186 0.00000 0.00000 -0.00011 -0.00011 2.06175 R89 2.92592 -0.00037 -0.00000 -0.00006 -0.00007 2.92586 R90 2.06867 -0.00002 0.00000 0.00001 0.00001 2.06867 R91 2.07159 0.00005 -0.00000 -0.00006 -0.00006 2.07154 R92 2.93436 0.00120 0.00000 0.00034 0.00034 2.93470 R93 2.07705 -0.00007 0.00000 -0.00046 -0.00046 2.07659 R94 2.06785 -0.00005 -0.00000 0.00004 0.00004 2.06789 R95 2.36114 0.00033 -0.00000 0.00034 0.00034 2.36148 R96 2.41723 -0.00007 -0.00000 0.00034 0.00034 2.41757 R97 2.58849 0.00033 -0.00000 0.00027 0.00026 2.58875 R98 2.59152 -0.00018 0.00000 0.00007 0.00006 2.59158 R99 2.73185 -0.00060 0.00000 -0.00086 -0.00086 2.73099 R100 2.60982 -0.00061 -0.00000 0.00098 0.00099 2.61081 R101 2.83880 0.00015 -0.00000 0.00032 0.00032 2.83912 R102 2.75671 0.00123 0.00000 -0.00120 -0.00119 2.75552 R103 2.82678 -0.00031 0.00000 -0.00213 -0.00213 2.82465 R104 2.07170 -0.00004 0.00000 -0.00012 -0.00012 2.07158 R105 2.07792 0.00003 -0.00000 0.00010 0.00010 2.07802 R106 2.06641 0.00004 -0.00000 0.00013 0.00013 2.06654 R107 2.90071 0.00018 0.00000 -0.00042 -0.00042 2.90030 R108 2.06417 -0.00003 0.00000 -0.00014 -0.00014 2.06403 R109 2.06612 0.00003 0.00000 -0.00021 -0.00021 2.06591 R110 2.06987 0.00002 -0.00000 0.00018 0.00018 2.07006 R111 2.07272 0.00005 -0.00000 0.00013 0.00013 2.07285 R112 2.59735 0.00015 -0.00000 0.00003 0.00002 2.59738 R113 2.58144 -0.00033 0.00000 -0.00003 -0.00003 2.58141 R114 2.73620 0.00069 -0.00000 -0.00068 -0.00069 2.73551 R115 2.60546 0.00062 0.00000 -0.00028 -0.00028 2.60517 R116 2.83883 0.00019 -0.00000 0.00048 0.00048 2.83931 R117 2.75831 -0.00065 -0.00000 0.00017 0.00018 2.75849 R118 2.83120 0.00067 0.00000 -0.00083 -0.00083 2.83037 R119 2.07685 0.00001 -0.00000 0.00011 0.00011 2.07696 R120 2.07766 0.00001 -0.00000 0.00009 0.00009 2.07775 R121 2.06483 0.00004 -0.00000 0.00027 0.00027 2.06510 R122 2.90239 0.00014 -0.00000 0.00018 0.00018 2.90257 R123 2.06238 0.00004 0.00000 -0.00021 -0.00021 2.06217 R124 2.06629 0.00002 -0.00000 -0.00005 -0.00005 2.06624 R125 2.07021 -0.00002 0.00000 0.00003 0.00003 2.07024 R126 2.07245 0.00009 -0.00000 0.00025 0.00025 2.07270 R127 2.58901 -0.00005 -0.00000 -0.00197 -0.00197 2.58703 R128 2.58863 -0.00001 0.00000 0.00155 0.00155 2.59017 R129 2.75844 -0.00043 0.00000 -0.00007 -0.00007 2.75837 R130 2.58229 0.00013 -0.00000 0.00005 0.00006 2.58235 R131 2.83345 0.00024 -0.00000 0.00045 0.00045 2.83390 R132 2.77285 0.00037 0.00000 0.00061 0.00061 2.77346 R133 2.83108 0.00024 -0.00000 0.00095 0.00095 2.83203 R134 2.07814 0.00003 -0.00000 0.00014 0.00014 2.07828 R135 2.07738 0.00000 0.00000 0.00001 0.00001 2.07739 R136 2.06797 0.00001 0.00000 -0.00001 -0.00001 2.06796 R137 2.93578 0.00001 0.00000 -0.00060 -0.00060 2.93518 R138 2.07503 -0.00012 -0.00000 0.00029 0.00029 2.07532 R139 2.07528 0.00004 0.00000 0.00008 0.00008 2.07536 R140 2.97073 0.00028 -0.00000 -0.00055 -0.00055 2.97018 R141 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-0.00946 -0.05862 D444 2.07257 -0.00007 0.00000 -0.00948 -0.00948 2.06309 D445 0.94249 0.00001 0.00000 -0.00625 -0.00625 0.93624 D446 3.06805 -0.00002 0.00000 -0.00626 -0.00626 3.06179 D447 -1.09341 -0.00000 0.00000 -0.00628 -0.00628 -1.09969 D448 -0.86488 -0.00022 0.00001 -0.03450 -0.03449 -0.89938 D449 1.23900 -0.00025 0.00001 -0.03428 -0.03427 1.20473 D450 -2.96952 -0.00014 0.00001 -0.03082 -0.03081 -3.00033 D451 2.28071 -0.00014 0.00001 -0.03651 -0.03650 2.24421 D452 -1.89859 -0.00017 0.00001 -0.03629 -0.03628 -1.93487 D453 0.17608 -0.00006 0.00001 -0.03283 -0.03282 0.14326 Item Value Threshold Converged? Maximum Force 0.003718 0.002500 NO RMS Force 0.000543 0.001667 YES Maximum Displacement 0.171200 0.010000 NO RMS Displacement 0.030023 0.006667 NO Predicted change in Energy=-7.982290D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 13:57:04 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.658394 -1.666804 2.287433 2 1 0 16.356238 -1.982475 1.569232 3 6 0 15.049302 -0.356788 2.120134 4 1 0 15.101846 0.187853 3.070247 5 6 0 15.756521 0.438379 1.003629 6 1 0 15.916041 -0.235223 0.151480 7 1 0 15.086517 1.240219 0.678577 8 6 0 17.134994 0.998568 1.357409 9 1 0 17.793990 0.194921 1.689289 10 1 0 17.592617 1.451665 0.473286 11 16 0 17.184039 2.252377 2.710756 12 6 0 16.086814 3.530029 2.006877 13 1 0 15.056051 3.166449 1.978171 14 1 0 16.153054 4.397858 2.665933 15 1 0 16.422221 3.817448 1.006158 16 6 0 13.544332 -0.410158 1.784052 17 8 0 12.846760 0.603270 1.768711 18 7 0 21.244487 10.710633 0.068220 19 1 0 21.041062 10.647769 -0.924859 20 6 0 21.071361 9.450740 0.788498 21 1 0 20.085341 9.408886 1.262247 22 6 0 21.235704 8.271459 -0.195260 23 1 0 22.249860 8.276491 -0.607501 24 1 0 21.096264 7.325920 0.337689 25 16 0 20.079293 8.290407 -1.615997 26 6 0 22.089711 9.262487 1.926140 27 8 0 21.758364 8.630602 2.933653 28 7 0 21.404980 9.426558 6.091064 29 1 0 20.448418 9.407289 5.760051 30 6 0 21.824863 8.368745 6.995965 31 1 0 22.057420 8.786149 7.981844 32 6 0 20.739508 7.286390 7.113905 33 1 0 20.573389 6.810084 6.142992 34 1 0 21.085092 6.522889 7.816382 35 16 0 19.130959 7.987973 7.670338 36 6 0 23.136268 7.709416 6.526609 37 8 0 23.986680 7.336152 7.342156 38 7 0 23.249486 7.516752 5.189134 39 1 0 22.602868 7.976697 4.543950 40 6 0 24.474993 6.970808 4.616714 41 1 0 24.872111 6.258229 5.346188 42 6 0 24.224801 6.272474 3.265998 43 1 0 23.890875 7.018189 2.542352 44 1 0 25.194147 5.910849 2.896317 45 6 0 23.226103 5.158942 3.301639 46 7 0 23.537767 3.851256 3.650789 47 1 0 24.447278 3.500242 3.910673 48 6 0 22.404631 3.102827 3.558546 49 1 0 22.357162 2.043836 3.763142 50 7 0 21.388421 3.852972 3.177262 51 6 0 21.883395 5.130253 3.016679 52 1 0 21.243060 5.947161 2.722356 53 6 0 25.466350 8.148526 4.479470 54 8 0 25.621724 8.783226 3.432717 55 26 0 19.486500 3.174829 2.890157 56 6 0 20.360334 -0.046300 3.693255 57 6 0 20.236824 2.554169 -0.376599 58 6 0 18.504761 6.365516 2.066245 59 6 0 18.899845 3.835356 6.180216 60 7 0 20.187616 1.581412 1.868024 61 6 0 20.411017 0.317745 2.345967 62 6 0 20.739231 -0.608491 1.256969 63 6 0 20.783140 0.150800 0.120050 64 6 0 20.412979 1.506510 0.513678 65 6 0 21.062803 -0.279383 -1.288866 66 6 0 20.809788 -2.103071 1.398277 67 6 0 19.394600 -2.729313 1.446070 68 6 0 18.579750 -2.576847 0.132867 69 8 0 19.201056 -2.686978 -0.945770 70 8 0 17.321878 -2.383979 0.264121 71 7 0 19.357653 4.256824 1.164211 72 6 0 19.736344 3.828278 -0.080614 73 6 0 19.537475 4.867150 -1.065363 74 6 0 19.023109 5.953535 -0.384216 75 6 0 18.933156 5.552287 1.014758 76 6 0 19.852464 4.729145 -2.527872 77 6 0 18.616398 7.291568 -0.911950 78 6 0 17.558149 7.259035 -2.023062 79 7 0 18.777086 4.779049 3.926306 80 6 0 18.452312 6.012614 3.414429 81 6 0 18.082327 6.925743 4.474977 82 6 0 18.185136 6.213348 5.650757 83 6 0 18.632823 4.873965 5.281371 84 6 0 17.741351 8.373111 4.259653 85 6 0 17.933905 6.654965 7.059715 86 6 0 16.518759 7.187141 7.330572 87 7 0 19.625774 2.113095 4.599012 88 6 0 19.353352 2.561520 5.863473 89 6 0 19.593171 1.510021 6.847071 90 6 0 20.002974 0.406822 6.152530 91 6 0 20.011386 0.805378 4.740054 92 6 0 19.383756 1.656237 8.324797 93 6 0 20.368430 -0.960791 6.644482 94 6 0 19.346702 -2.076687 6.293231 95 6 0 19.946112 -3.249681 5.435795 96 8 0 19.244366 -4.285702 5.400780 97 8 0 21.038685 -3.008147 4.840674 98 1 0 19.962776 2.490963 8.746083 99 1 0 18.328759 1.842375 8.571388 100 1 0 19.684865 0.745751 8.851940 101 1 0 18.526239 8.873805 3.675505 102 1 0 16.800953 8.500287 3.704342 103 1 0 17.646141 8.911601 5.205797 104 1 0 20.778788 4.163360 -2.681301 105 1 0 19.060972 4.191518 -3.069818 106 1 0 19.985177 5.704778 -3.003700 107 1 0 20.138790 -0.354221 -1.872819 108 1 0 21.744695 0.420553 -1.794348 109 1 0 21.498846 -1.279293 -1.308806 110 1 0 18.891589 -2.499955 7.196241 111 1 0 18.512098 -1.659792 5.713677 112 1 0 16.285753 8.064533 6.721119 113 1 0 15.791874 6.404334 7.087621 114 1 0 16.395514 7.457303 8.386435 115 1 0 17.905216 6.706928 -2.900488 116 1 0 16.662453 6.755004 -1.644062 117 1 0 17.279885 8.272420 -2.337411 118 1 0 19.506603 -3.800997 1.661710 119 1 0 18.836804 -2.312171 2.290050 120 1 0 21.312015 -1.279123 6.181467 121 1 0 20.530598 -0.921542 7.729965 122 1 0 21.339393 -2.529510 0.540358 123 1 0 21.335605 -2.390776 2.316110 124 1 0 18.731499 4.027548 7.234634 125 1 0 18.195432 7.377839 1.825465 126 1 0 20.461103 2.345376 -1.417558 127 1 0 20.614451 -1.075383 3.955831 128 1 0 18.097886 5.812142 7.733211 129 1 0 18.225067 7.906007 -0.098126 130 6 0 15.597741 -2.308590 3.498192 131 8 0 14.944323 -1.875515 4.449771 132 6 0 16.334985 -3.638496 3.546022 133 1 0 15.612265 -4.424197 3.802561 134 1 0 16.803899 -3.882919 2.589331 135 1 0 17.107070 -3.645214 4.325580 136 7 0 13.072047 -1.642960 1.464654 137 1 0 13.688669 -2.438499 1.556764 138 1 0 12.085859 -1.761572 1.292067 139 6 0 20.949213 11.905978 0.680124 140 8 0 20.782976 12.008234 1.888190 141 6 0 20.869766 13.112400 -0.246796 142 1 0 21.550698 13.885851 0.121268 143 1 0 21.117285 12.883285 -1.287886 144 1 0 19.855361 13.522623 -0.203847 145 7 0 23.336230 9.721002 1.694486 146 1 0 24.103518 9.512783 2.338302 147 1 0 23.521354 10.257107 0.859605 148 6 0 22.170275 10.545472 5.914434 149 8 0 23.294480 10.639006 6.404942 150 6 0 21.532076 11.643557 5.082267 151 1 0 21.154664 11.270197 4.125818 152 1 0 20.693360 12.094053 5.628490 153 1 0 22.279522 12.414790 4.889117 154 7 0 26.130895 8.438399 5.630204 155 1 0 25.716630 8.081871 6.493013 156 1 0 26.544139 9.362735 5.673794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333444 0.0150722 0.0136316 Leave Link 202 at Tue Apr 1 13:57:05 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18796.7390294771 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 13:57:05 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75458 LenP2D= 219318. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1282 1243 1246 1258 1282 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 13:57:08 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 13:57:08 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000441 0.000323 -0.013115 Rot= 1.000000 -0.000061 0.000170 0.000018 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99181106505 Leave Link 401 at Tue Apr 1 13:57:19 2025, MaxMem= 4026531840 cpu: 189.1 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86627844429 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86627844429 IErMin= 1 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-03 BMatP= 6.59D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.830 Goal= None Shift= 0.000 GapD= 0.830 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.06D-04 MaxDP=1.06D-02 OVMax= 1.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 1.00D+00 E= -5072.87776613478 Delta-E= -0.011487690495 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87776613478 IErMin= 2 ErrMin= 2.75D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 6.59D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: -0.505D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.504D-01 0.105D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=3.87D-03 DE=-1.15D-02 OVMax= 4.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 1.05D+00 E= -5072.87764517355 Delta-E= 0.000120961231 Rises=F Damp=F DIIS: error= 6.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87776613478 IErMin= 2 ErrMin= 2.75D-04 ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.492D-01 0.682D+00 0.368D+00 Coeff-En: 0.000D+00 0.634D+00 0.366D+00 Coeff: -0.137D-01 0.648D+00 0.366D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.07D-03 DE= 1.21D-04 OVMax= 5.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.42D-06 CP: 1.00D+00 1.07D+00 3.44D-01 E= -5072.87794186735 Delta-E= -0.000296693797 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87794186735 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.238D-01 0.291D+00 0.258D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+00 0.900D+00 Coeff: -0.238D-01 0.291D+00 0.257D+00 0.476D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=1.38D-03 DE=-2.97D-04 OVMax= 3.15D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 1.07D+00 4.66D-01 4.95D-01 E= -5072.87795216293 Delta-E= -0.000010295582 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87795216293 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 4.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: -0.116D-01 0.127D+00 0.165D+00 0.452D+00 0.267D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.430D+00 0.570D+00 Coeff: -0.116D-01 0.126D+00 0.165D+00 0.452D+00 0.268D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=9.56D-04 DE=-1.03D-05 OVMax= 1.60D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.08D+00 4.63D-01 6.07D-01 3.73D-01 E= -5072.87797558087 Delta-E= -0.000023417935 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87797558087 IErMin= 6 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 3.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.400D-01 0.774D-01 0.259D+00 0.213D+00 0.415D+00 Coeff: -0.428D-02 0.400D-01 0.774D-01 0.259D+00 0.213D+00 0.415D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.13D-04 DE=-2.34D-05 OVMax= 8.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.08D+00 4.56D-01 6.80D-01 3.87D-01 CP: 4.95D-01 E= -5072.87797698768 Delta-E= -0.000001406810 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87797698768 IErMin= 7 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 2.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-03 0.886D-03 0.230D-01 0.104D+00 0.112D+00 0.344D+00 Coeff-Com: 0.417D+00 Coeff: -0.707D-03 0.886D-03 0.230D-01 0.104D+00 0.112D+00 0.344D+00 Coeff: 0.417D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.43D-07 MaxDP=1.06D-04 DE=-1.41D-06 OVMax= 5.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 1.08D+00 4.67D-01 6.65D-01 4.40D-01 CP: 6.36D-01 4.20D-01 E= -5072.87797766694 Delta-E= -0.000000679265 Rises=F Damp=F DIIS: error= 7.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87797766694 IErMin= 8 ErrMin= 7.59D-06 ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 6.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.940D-02-0.137D-02 0.156D-01 0.324D-01 0.155D+00 Coeff-Com: 0.301D+00 0.506D+00 Coeff: 0.477D-03-0.940D-02-0.137D-02 0.156D-01 0.324D-01 0.155D+00 Coeff: 0.301D+00 0.506D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=5.81D-05 DE=-6.79D-07 OVMax= 1.31D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 1.00D+00 1.08D+00 4.66D-01 6.74D-01 4.35D-01 CP: 6.51D-01 5.96D-01 8.26D-01 E= -5072.87797777367 Delta-E= -0.000000106731 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87797777367 IErMin= 9 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 8.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.592D-02-0.377D-02-0.359D-02 0.536D-02 0.505D-01 Coeff-Com: 0.131D+00 0.309D+00 0.517D+00 Coeff: 0.377D-03-0.592D-02-0.377D-02-0.359D-02 0.536D-02 0.505D-01 Coeff: 0.131D+00 0.309D+00 0.517D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=4.88D-05 DE=-1.07D-07 OVMax= 6.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.08D+00 4.66D-01 6.75D-01 4.41D-01 CP: 6.69D-01 6.20D-01 1.02D+00 1.04D+00 E= -5072.87797779926 Delta-E= -0.000000025586 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87797779926 IErMin=10 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-04-0.136D-03-0.183D-02-0.815D-02-0.885D-02-0.274D-01 Coeff-Com: -0.310D-01 0.341D-02 0.330D+00 0.744D+00 Coeff: 0.608D-04-0.136D-03-0.183D-02-0.815D-02-0.885D-02-0.274D-01 Coeff: -0.310D-01 0.341D-02 0.330D+00 0.744D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=6.51D-05 DE=-2.56D-08 OVMax= 9.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 1.08D+00 4.67D-01 6.76D-01 4.44D-01 CP: 6.87D-01 6.63D-01 1.22D+00 1.50D+00 1.17D+00 E= -5072.87797781857 Delta-E= -0.000000019318 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87797781857 IErMin=11 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.352D-02 0.884D-03-0.427D-02-0.982D-02-0.519D-01 Coeff-Com: -0.101D+00-0.181D+00-0.413D-01 0.584D+00 0.801D+00 Coeff: -0.178D-03 0.352D-02 0.884D-03-0.427D-02-0.982D-02-0.519D-01 Coeff: -0.101D+00-0.181D+00-0.413D-01 0.584D+00 0.801D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=7.32D-05 DE=-1.93D-08 OVMax= 1.07D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.00D+00 1.08D+00 4.67D-01 6.78D-01 4.48D-01 CP: 7.00D-01 7.06D-01 1.45D+00 1.94D+00 1.86D+00 CP: 9.29D-01 E= -5072.87797783127 Delta-E= -0.000000012697 Rises=F Damp=F DIIS: error= 8.37D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87797783127 IErMin=12 ErrMin= 8.37D-07 ErrMax= 8.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.306D-02 0.145D-02-0.507D-03-0.484D-02-0.334D-01 Coeff-Com: -0.742D-01-0.155D+00-0.163D+00 0.198D+00 0.678D+00 0.551D+00 Coeff: -0.177D-03 0.306D-02 0.145D-02-0.507D-03-0.484D-02-0.334D-01 Coeff: -0.742D-01-0.155D+00-0.163D+00 0.198D+00 0.678D+00 0.551D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=4.16D-05 DE=-1.27D-08 OVMax= 6.21D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 1.08D+00 4.67D-01 6.79D-01 4.50D-01 CP: 7.08D-01 7.28D-01 1.57D+00 2.21D+00 2.13D+00 CP: 1.51D+00 6.47D-01 E= -5072.87797783533 Delta-E= -0.000000004056 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87797783533 IErMin=13 ErrMin= 4.97D-07 ErrMax= 4.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-04 0.890D-03 0.755D-03 0.145D-02 0.421D-03-0.393D-02 Coeff-Com: -0.153D-01-0.456D-01-0.116D+00-0.105D+00 0.198D+00 0.461D+00 Coeff-Com: 0.623D+00 Coeff: -0.632D-04 0.890D-03 0.755D-03 0.145D-02 0.421D-03-0.393D-02 Coeff: -0.153D-01-0.456D-01-0.116D+00-0.105D+00 0.198D+00 0.461D+00 Coeff: 0.623D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=2.56D-05 DE=-4.06D-09 OVMax= 3.81D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.08D+00 4.67D-01 6.79D-01 4.50D-01 CP: 7.13D-01 7.41D-01 1.64D+00 2.37D+00 2.36D+00 CP: 1.63D+00 1.00D+00 7.31D-01 E= -5072.87797783680 Delta-E= -0.000000001470 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87797783680 IErMin=14 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-11 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-05-0.603D-04 0.192D-03 0.106D-02 0.132D-02 0.441D-02 Coeff-Com: 0.531D-02 0.211D-02-0.437D-01-0.114D+00-0.992D-02 0.198D+00 Coeff-Com: 0.428D+00 0.528D+00 Coeff: -0.537D-05-0.603D-04 0.192D-03 0.106D-02 0.132D-02 0.441D-02 Coeff: 0.531D-02 0.211D-02-0.437D-01-0.114D+00-0.992D-02 0.198D+00 Coeff: 0.428D+00 0.528D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=6.95D-06 DE=-1.47D-09 OVMax= 1.10D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.08D+00 4.67D-01 6.79D-01 4.51D-01 CP: 7.15D-01 7.45D-01 1.67D+00 2.40D+00 2.42D+00 CP: 1.71D+00 1.04D+00 9.28D-01 6.71D-01 E= -5072.87797783833 Delta-E= -0.000000001532 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87797783833 IErMin=15 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 7.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-05-0.183D-03 0.145D-04 0.513D-03 0.880D-03 0.369D-02 Coeff-Com: 0.614D-02 0.860D-02-0.125D-01-0.646D-01-0.381D-01 0.660D-01 Coeff-Com: 0.206D+00 0.376D+00 0.448D+00 Coeff: 0.600D-05-0.183D-03 0.145D-04 0.513D-03 0.880D-03 0.369D-02 Coeff: 0.614D-02 0.860D-02-0.125D-01-0.646D-01-0.381D-01 0.660D-01 Coeff: 0.206D+00 0.376D+00 0.448D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=1.50D-06 DE=-1.53D-09 OVMax= 2.77D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.72D-09 CP: 1.00D+00 1.08D+00 4.67D-01 6.79D-01 4.51D-01 CP: 7.15D-01 7.46D-01 1.67D+00 2.41D+00 2.43D+00 CP: 1.73D+00 1.07D+00 9.39D-01 8.26D-01 7.57D-01 E= -5072.87797783609 Delta-E= 0.000000002241 Rises=F Damp=F DIIS: error= 6.51D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87797783833 IErMin=16 ErrMin= 6.51D-08 ErrMax= 6.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-05-0.781D-04-0.331D-04 0.275D-04 0.178D-03 0.880D-03 Coeff-Com: 0.196D-02 0.383D-02 0.370D-02-0.716D-02-0.167D-01-0.118D-01 Coeff-Com: 0.751D-02 0.668D-01 0.231D+00 0.720D+00 Coeff: 0.423D-05-0.781D-04-0.331D-04 0.275D-04 0.178D-03 0.880D-03 Coeff: 0.196D-02 0.383D-02 0.370D-02-0.716D-02-0.167D-01-0.118D-01 Coeff: 0.751D-02 0.668D-01 0.231D+00 0.720D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=1.00D-06 DE= 2.24D-09 OVMax= 2.06D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.88D-09 CP: 1.00D+00 1.08D+00 4.67D-01 6.79D-01 4.51D-01 CP: 7.15D-01 7.46D-01 1.67D+00 2.42D+00 2.43D+00 CP: 1.74D+00 1.08D+00 9.75D-01 8.92D-01 1.01D+00 CP: 1.21D+00 E= -5072.87797783673 Delta-E= -0.000000000640 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.87797783833 IErMin=17 ErrMin= 4.88D-08 ErrMax= 4.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-13 BMatP= 2.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-06 0.198D-04-0.259D-04-0.175D-03-0.216D-03-0.823D-03 Coeff-Com: -0.107D-02-0.778D-03 0.716D-02 0.199D-01 0.362D-02-0.324D-01 Coeff-Com: -0.737D-01-0.100D+00-0.211D-01 0.459D+00 0.741D+00 Coeff: 0.416D-06 0.198D-04-0.259D-04-0.175D-03-0.216D-03-0.823D-03 Coeff: -0.107D-02-0.778D-03 0.716D-02 0.199D-01 0.362D-02-0.324D-01 Coeff: -0.737D-01-0.100D+00-0.211D-01 0.459D+00 0.741D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=9.10D-07 DE=-6.40D-10 OVMax= 2.21D-06 SCF Done: E(RB3LYP) = -5072.87797784 A.U. after 17 cycles NFock= 17 Conv=0.30D-08 -V/T= 2.0158 KE= 4.994032091103D+03 PE=-4.957775292979D+04 EE= 2.071410383137D+04 Leave Link 502 at Tue Apr 1 14:04:02 2025, MaxMem= 4026531840 cpu: 7247.6 elap: 403.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 14:04:02 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75458 LenP2D= 219318. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 14:04:03 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 14:04:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 14:05:22 2025, MaxMem= 4026531840 cpu: 1423.4 elap: 79.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.07738282D+01 9.00997077D-01-1.34055912D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001271845 0.001602667 0.002006696 2 1 -0.000317642 -0.000838007 -0.000261393 3 6 0.000311587 -0.000388361 0.000144477 4 1 -0.000066525 0.000303041 0.000043632 5 6 0.000011372 0.000395991 -0.000327854 6 1 -0.000076798 -0.000031327 -0.000096673 7 1 -0.000019355 0.000171647 -0.000093639 8 6 -0.000060111 -0.000256628 0.000710806 9 1 0.000017409 -0.000067936 0.000027564 10 1 0.000031766 -0.000026034 -0.000001489 11 16 -0.000162688 0.000190368 -0.000279518 12 6 -0.000068983 -0.000346282 -0.000076380 13 1 -0.000009321 -0.000023321 -0.000139863 14 1 0.000031151 0.000045041 0.000002645 15 1 -0.000112522 0.000023330 -0.000063808 16 6 -0.000291850 0.000282922 0.000562206 17 8 0.000067162 -0.000187866 -0.000080188 18 7 -0.000043509 0.000420186 0.000177895 19 1 -0.000012129 -0.000066849 -0.000065858 20 6 0.000193736 -0.000284000 0.000030154 21 1 0.000193414 -0.000015134 0.000105831 22 6 -0.000695883 -0.000422205 0.000213063 23 1 0.000115556 0.000084047 -0.000385890 24 1 -0.000073938 0.000181536 -0.000009980 25 16 0.000010210 -0.000364571 0.000198507 26 6 -0.000501289 -0.000586552 0.000759749 27 8 -0.000147787 0.000796266 -0.001183928 28 7 -0.000366144 -0.000048859 0.000907867 29 1 0.000082754 0.000009668 -0.000273994 30 6 0.000353847 0.000489342 -0.000484893 31 1 -0.000052319 0.000098328 -0.000019422 32 6 -0.000072441 -0.000213294 0.000105406 33 1 0.000037752 0.000051116 -0.000025559 34 1 0.000075920 0.000115630 0.000037998 35 16 -0.000180802 -0.000322762 0.000063298 36 6 -0.000017098 -0.001251325 0.000090744 37 8 0.000294616 0.000620424 -0.000304212 38 7 0.000212138 -0.000094185 0.000303785 39 1 0.000052589 -0.000108334 0.000165184 40 6 0.000026734 0.000312661 0.000102147 41 1 -0.000052160 0.000103343 0.000085711 42 6 0.000133779 0.000020879 -0.000147433 43 1 0.000043856 0.000301558 0.000018363 44 1 -0.000070269 -0.000058877 0.000068110 45 6 0.000131198 -0.000141975 0.000010024 46 7 -0.000075478 0.000101471 -0.000018969 47 1 0.000007739 -0.000004172 -0.000001157 48 6 -0.000006511 -0.000197091 0.000029745 49 1 0.000023180 0.000048607 -0.000016604 50 7 -0.000069759 0.000237169 -0.000166747 51 6 -0.000118141 -0.000202898 -0.000022941 52 1 0.000058871 0.000006073 0.000028642 53 6 0.000501776 -0.000072483 -0.001125427 54 8 -0.001068032 0.000290220 -0.000113270 55 26 0.000296321 -0.000623836 0.000597581 56 6 0.000007292 -0.000369780 -0.000581987 57 6 -0.000171276 0.000399368 -0.000156089 58 6 -0.000221352 0.000091423 0.000183251 59 6 0.000115485 -0.000234348 -0.000109994 60 7 -0.000097299 0.000738228 -0.000817072 61 6 -0.000029716 -0.000815900 0.000370205 62 6 0.000157429 0.000080404 -0.000057634 63 6 -0.000024483 -0.000244601 -0.000007805 64 6 0.000157692 -0.000279596 0.001110195 65 6 -0.000237767 -0.000119931 0.000028710 66 6 -0.000252034 0.000077399 -0.000146112 67 6 0.000009145 0.000349591 0.000060316 68 6 0.000197078 0.000112166 -0.000385708 69 8 -0.000176900 0.000131967 0.000145759 70 8 0.000611549 -0.000137112 -0.001263096 71 7 -0.000034707 0.000564421 -0.000000720 72 6 -0.000017263 -0.000230831 -0.000304603 73 6 0.000038749 0.000372849 0.000029512 74 6 0.000175928 -0.000144396 -0.000192928 75 6 0.000308428 -0.000787022 -0.000025093 76 6 0.000136271 -0.000068962 0.000002647 77 6 0.000535916 0.000462564 -0.000294343 78 6 -0.000310309 -0.000054726 -0.000091170 79 7 -0.000008637 -0.000090184 -0.000076798 80 6 0.000216975 0.000168635 0.000095637 81 6 0.000229599 0.000055642 0.000243217 82 6 -0.000274792 -0.000398626 -0.000172065 83 6 -0.000200603 0.000345115 -0.000417233 84 6 -0.000027954 -0.000019685 -0.000037143 85 6 0.000362692 0.000811674 0.000400166 86 6 -0.000180660 -0.000154875 0.000024533 87 7 0.000035387 -0.000767158 -0.000779089 88 6 -0.000226415 0.000122814 0.001011759 89 6 -0.000192709 0.000075346 0.000044168 90 6 0.000090397 -0.000347870 -0.000733915 91 6 0.000021273 0.001138005 0.000560865 92 6 0.000009244 0.000091489 0.000119356 93 6 0.000117607 -0.000216035 0.000462662 94 6 -0.000325454 0.000562314 0.000043479 95 6 0.000535633 0.000694976 -0.002395928 96 8 0.000002012 -0.000186105 0.000422556 97 8 -0.000514007 -0.000319466 0.000913014 98 1 -0.000001335 -0.000019466 -0.000041892 99 1 0.000006443 0.000006241 0.000001731 100 1 -0.000047172 0.000033429 0.000010709 101 1 -0.000147560 0.000070579 0.000002172 102 1 -0.000055680 -0.000013029 0.000051171 103 1 0.000051427 0.000021182 -0.000065130 104 1 -0.000080016 -0.000064831 0.000019192 105 1 -0.000030209 0.000105800 -0.000029647 106 1 0.000011589 0.000068218 -0.000050038 107 1 -0.000039226 -0.000032892 -0.000046003 108 1 -0.000064640 -0.000061809 0.000023269 109 1 0.000132266 -0.000073362 0.000041570 110 1 0.000346670 -0.000135529 0.000157260 111 1 -0.000000786 -0.000164838 0.000219738 112 1 0.000055379 0.000001898 -0.000053313 113 1 0.000013318 0.000005131 -0.000013250 114 1 -0.000005790 0.000005585 -0.000016277 115 1 0.000077257 -0.000028877 -0.000022525 116 1 0.000018316 0.000009838 0.000001359 117 1 -0.000009932 0.000006480 0.000001441 118 1 0.000082130 0.000032546 -0.000055816 119 1 0.000007459 -0.000028462 0.000122093 120 1 -0.000133511 -0.000082735 0.000071829 121 1 -0.000037495 0.000260905 0.000021726 122 1 -0.000010347 -0.000068551 0.000027352 123 1 0.000196993 -0.000028240 0.000015136 124 1 -0.000087984 0.000044542 0.000029309 125 1 0.000025999 -0.000114007 0.000164998 126 1 0.000054257 0.000001864 0.000044105 127 1 -0.000093577 0.000208995 0.000084097 128 1 0.000100735 -0.000125198 0.000044644 129 1 0.000050654 -0.000020823 -0.000042286 130 6 -0.001306784 -0.000688785 -0.000730606 131 8 -0.000248004 0.000035611 0.000024758 132 6 -0.000085948 -0.000423717 0.000069588 133 1 0.000107052 0.000386957 0.000495638 134 1 -0.000126607 0.000103047 -0.000037882 135 1 0.000630592 0.000095107 -0.000019323 136 7 0.000251440 0.000055173 -0.000903402 137 1 -0.000255203 -0.000100319 0.000077000 138 1 -0.000042761 -0.000119889 0.000289499 139 6 -0.000268876 -0.000041009 -0.000821994 140 8 0.000017644 0.000016298 -0.000219256 141 6 0.000074104 -0.000064798 0.000106814 142 1 -0.000040260 0.000030126 0.000030034 143 1 0.000040584 -0.000026074 0.000033461 144 1 0.000001718 -0.000006966 -0.000041132 145 7 0.001753128 0.000008284 0.000374396 146 1 -0.000937476 -0.000778298 -0.000257312 147 1 0.000050654 0.000148751 0.000160421 148 6 -0.000094728 0.000524996 0.000229080 149 8 0.000245306 -0.000262547 -0.000235125 150 6 0.000195838 -0.000284186 0.000262014 151 1 -0.000076136 0.000284659 0.000524392 152 1 -0.000186704 -0.000164528 -0.000213972 153 1 0.000028802 0.000122445 0.000228047 154 7 -0.000666855 -0.000237349 0.001135643 155 1 0.000201835 0.000223716 -0.000250860 156 1 0.000025772 -0.000174838 -0.000064861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395928 RMS 0.000366106 Leave Link 716 at Tue Apr 1 14:05:23 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003821930 RMS 0.000718190 Search for a local minimum. Step number 18 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71819D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 14 17 18 DE= -4.97D-04 DEPred=-7.98D-04 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4090D-02 1.1483D+00 Trust test= 6.22D-01 RLast= 3.83D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00046 0.00229 0.00230 0.00231 0.00236 Eigenvalues --- 0.00239 0.00244 0.00246 0.00259 0.00267 Eigenvalues --- 0.00268 0.00278 0.00300 0.00313 0.00333 Eigenvalues --- 0.00376 0.00427 0.00459 0.00516 0.00534 Eigenvalues --- 0.00538 0.00753 0.00772 0.00782 0.00783 Eigenvalues --- 0.00790 0.00811 0.00909 0.00920 0.00941 Eigenvalues --- 0.00956 0.01019 0.01038 0.01078 0.01086 Eigenvalues --- 0.01117 0.01118 0.01187 0.01201 0.01224 Eigenvalues --- 0.01243 0.01329 0.01348 0.01362 0.01382 Eigenvalues --- 0.01418 0.01421 0.01429 0.01465 0.01506 Eigenvalues --- 0.01526 0.01540 0.01572 0.01590 0.01607 Eigenvalues --- 0.01633 0.01667 0.01671 0.01755 0.01765 Eigenvalues --- 0.01797 0.01863 0.01909 0.01935 0.01943 Eigenvalues --- 0.01965 0.01979 0.01993 0.02005 0.02018 Eigenvalues --- 0.02030 0.02055 0.02069 0.02086 0.02111 Eigenvalues --- 0.02120 0.02146 0.02162 0.02181 0.02214 Eigenvalues --- 0.02224 0.02247 0.02285 0.02303 0.02336 Eigenvalues --- 0.02388 0.02430 0.02438 0.02495 0.02874 Eigenvalues --- 0.02970 0.03024 0.03286 0.03401 0.03627 Eigenvalues --- 0.03751 0.03784 0.03799 0.03965 0.04076 Eigenvalues --- 0.04163 0.04278 0.04292 0.04333 0.04413 Eigenvalues --- 0.04586 0.04716 0.04758 0.04850 0.04908 Eigenvalues --- 0.04931 0.05032 0.05089 0.05152 0.05227 Eigenvalues --- 0.05268 0.05341 0.05350 0.05370 0.05386 Eigenvalues --- 0.05406 0.05507 0.05573 0.05671 0.05674 Eigenvalues --- 0.05711 0.05779 0.05866 0.05895 0.06140 Eigenvalues --- 0.06232 0.06305 0.06394 0.06454 0.06668 Eigenvalues --- 0.06845 0.06863 0.07019 0.07032 0.07050 Eigenvalues --- 0.07059 0.07067 0.07071 0.07102 0.07193 Eigenvalues --- 0.07197 0.07214 0.07237 0.07332 0.07380 Eigenvalues --- 0.07410 0.07535 0.07539 0.07566 0.07938 Eigenvalues --- 0.08034 0.08781 0.08891 0.09042 0.09468 Eigenvalues --- 0.09522 0.09623 0.09738 0.09759 0.09918 Eigenvalues --- 0.10117 0.10803 0.11189 0.11324 0.11550 Eigenvalues --- 0.11663 0.12076 0.12309 0.12484 0.12927 Eigenvalues --- 0.12982 0.13073 0.13139 0.13153 0.13379 Eigenvalues --- 0.13517 0.13954 0.14328 0.14706 0.14853 Eigenvalues --- 0.15321 0.15651 0.15701 0.15773 0.15879 Eigenvalues --- 0.15946 0.15966 0.15980 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16010 0.16019 0.16021 0.16041 0.16044 Eigenvalues --- 0.16077 0.16163 0.16609 0.17085 0.17252 Eigenvalues --- 0.17391 0.17423 0.17649 0.18144 0.18374 Eigenvalues --- 0.18832 0.18956 0.19035 0.19346 0.19566 Eigenvalues --- 0.19825 0.19988 0.20204 0.20804 0.21036 Eigenvalues --- 0.21186 0.21456 0.22003 0.22062 0.22218 Eigenvalues --- 0.22415 0.22568 0.22651 0.22847 0.22989 Eigenvalues --- 0.23073 0.23339 0.23521 0.23608 0.23700 Eigenvalues --- 0.23739 0.23776 0.23800 0.23933 0.23963 Eigenvalues --- 0.24083 0.24230 0.24399 0.24703 0.24724 Eigenvalues --- 0.24757 0.24826 0.24845 0.24864 0.24906 Eigenvalues --- 0.24925 0.24932 0.24939 0.24946 0.24955 Eigenvalues --- 0.24968 0.24981 0.24985 0.24988 0.24989 Eigenvalues --- 0.24994 0.24995 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25024 0.25089 0.25271 0.26178 Eigenvalues --- 0.26840 0.27299 0.27810 0.27900 0.28075 Eigenvalues --- 0.28105 0.28181 0.28294 0.28402 0.28481 Eigenvalues --- 0.28633 0.28656 0.28721 0.29421 0.29457 Eigenvalues --- 0.30057 0.30560 0.30628 0.31008 0.31171 Eigenvalues --- 0.31550 0.31986 0.32124 0.32391 0.32434 Eigenvalues --- 0.32487 0.32521 0.32618 0.32823 0.33231 Eigenvalues --- 0.33710 0.33812 0.33867 0.33892 0.33905 Eigenvalues --- 0.33919 0.33928 0.33951 0.33953 0.33957 Eigenvalues --- 0.33967 0.33970 0.33976 0.34023 0.34051 Eigenvalues --- 0.34117 0.34142 0.34152 0.34173 0.34178 Eigenvalues --- 0.34210 0.34226 0.34238 0.34244 0.34254 Eigenvalues --- 0.34266 0.34270 0.34315 0.34327 0.34336 Eigenvalues --- 0.34338 0.34344 0.34366 0.34372 0.34374 Eigenvalues --- 0.34383 0.34407 0.34417 0.34423 0.34427 Eigenvalues --- 0.34435 0.34448 0.34454 0.34465 0.34498 Eigenvalues --- 0.34521 0.34540 0.34572 0.34604 0.34616 Eigenvalues --- 0.34644 0.34655 0.34665 0.34678 0.34732 Eigenvalues --- 0.34753 0.34922 0.35326 0.35471 0.35560 Eigenvalues --- 0.35593 0.35615 0.35926 0.36138 0.36280 Eigenvalues --- 0.36435 0.36895 0.37211 0.37386 0.37472 Eigenvalues --- 0.37808 0.38245 0.38677 0.39113 0.39717 Eigenvalues --- 0.40130 0.41264 0.41326 0.42168 0.42711 Eigenvalues --- 0.43430 0.43835 0.44545 0.44668 0.44920 Eigenvalues --- 0.45252 0.45366 0.45474 0.45597 0.45941 Eigenvalues --- 0.45988 0.46039 0.46081 0.46135 0.46889 Eigenvalues --- 0.47474 0.47914 0.48573 0.48621 0.48800 Eigenvalues --- 0.48939 0.49112 0.49357 0.50104 0.50811 Eigenvalues --- 0.51288 0.51936 0.52091 0.52252 0.52431 Eigenvalues --- 0.53622 0.54300 0.54682 0.56862 0.58470 Eigenvalues --- 0.62261 0.69343 0.76700 0.82068 0.82886 Eigenvalues --- 0.84651 0.88442 0.89596 0.90696 0.91280 Eigenvalues --- 0.91552 0.92290 0.92948 1.27984 1.46611 Eigenvalues --- 4.47455 32.78140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-2.19615750D-03. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -4.97D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2352894096D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 4.18D-03 Info= 0 Equed=N FErr= 5.38D-14 BErr= 4.20D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.64425 -1.64425 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.11012898 RMS(Int)= 0.00199130 Iteration 2 RMS(Cart)= 0.00548757 RMS(Int)= 0.00010935 Iteration 3 RMS(Cart)= 0.00001010 RMS(Int)= 0.00010926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010926 ITry= 1 IFail=0 DXMaxC= 9.60D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98417 0.00022 0.00094 0.00040 0.00134 1.98551 R2 2.74832 -0.00010 -0.00198 -0.00142 -0.00340 2.74491 R3 2.59210 0.00010 -0.00295 -0.00243 -0.00538 2.58672 R4 2.07191 0.00019 -0.00052 -0.00018 -0.00070 2.07121 R5 2.91474 0.00120 0.00042 0.00125 0.00167 2.91641 R6 2.91578 0.00028 0.00085 0.00099 0.00184 2.91762 R7 2.07470 0.00008 -0.00028 -0.00019 -0.00047 2.07423 R8 2.06794 0.00017 0.00074 0.00097 0.00171 2.06965 R9 2.89021 -0.00034 0.00061 -0.00037 0.00024 2.89045 R10 2.06168 0.00007 -0.00004 0.00004 0.00000 2.06168 R11 2.06697 0.00000 -0.00031 -0.00039 -0.00070 2.06628 R12 3.48755 -0.00160 0.00020 -0.00157 -0.00138 3.48618 R13 3.44933 -0.00001 -0.00039 -0.00038 -0.00076 3.44856 R14 4.69947 0.00032 0.00654 0.00492 0.01147 4.71094 R15 2.06619 0.00002 0.00010 0.00017 0.00026 2.06646 R16 2.06307 0.00004 -0.00025 -0.00017 -0.00042 2.06264 R17 2.06711 0.00003 -0.00023 -0.00017 -0.00040 2.06671 R18 2.32511 -0.00019 -0.00045 -0.00040 -0.00085 2.32426 R19 2.56674 0.00029 0.00049 0.00075 0.00124 2.56798 R20 1.91930 0.00007 0.00022 0.00015 0.00037 1.91966 R21 2.76191 0.00059 -0.00026 0.00022 -0.00004 2.76187 R22 2.59826 -0.00045 0.00053 0.00011 0.00064 2.59890 R23 2.06873 -0.00013 0.00034 0.00007 0.00041 2.06914 R24 2.91869 -0.00090 0.00110 0.00120 0.00230 2.92098 R25 2.90717 0.00009 0.00023 0.00118 0.00142 2.90859 R26 2.06878 0.00025 -0.00045 -0.00001 -0.00046 2.06831 R27 2.06795 -0.00015 0.00027 -0.00001 0.00026 2.06821 R28 3.46193 -0.00094 0.00147 0.00177 0.00324 3.46517 R29 3.60211 -0.00042 0.00518 0.00351 0.00869 3.61080 R30 2.33299 -0.00133 0.00101 0.00036 0.00137 2.33436 R31 2.54777 0.00054 -0.00095 -0.00024 -0.00118 2.54659 R32 1.91316 0.00001 -0.00053 -0.00030 -0.00083 1.91233 R33 2.74766 -0.00071 -0.00135 -0.00163 -0.00298 2.74469 R34 2.58336 0.00014 -0.00025 -0.00008 -0.00033 2.58303 R35 2.07032 0.00001 -0.00014 -0.00006 -0.00020 2.07012 R36 2.90514 -0.00038 0.00014 0.00017 0.00032 2.90547 R37 2.91214 0.00013 -0.00092 -0.00064 -0.00157 2.91057 R38 2.06762 -0.00001 0.00024 0.00021 0.00045 2.06807 R39 2.06650 -0.00003 -0.00005 -0.00008 -0.00013 2.06637 R40 3.47898 -0.00036 -0.00059 -0.00045 -0.00105 3.47793 R41 3.57688 -0.00036 0.00115 -0.00022 0.00094 3.57782 R42 2.33566 -0.00019 0.00065 0.00054 0.00119 2.33685 R43 2.56250 -0.00002 -0.00021 0.00010 -0.00010 2.56240 R44 1.93263 -0.00019 0.00045 0.00050 0.00095 1.93358 R45 2.75640 -0.00057 0.00028 0.00045 0.00072 2.75712 R46 2.06802 -0.00003 0.00000 -0.00013 -0.00012 2.06790 R47 2.91208 0.00044 0.00002 0.00014 0.00017 2.91225 R48 2.92062 -0.00059 0.00057 -0.00008 0.00049 2.92111 R49 2.06254 0.00018 0.00053 0.00086 0.00139 2.06393 R50 2.07618 -0.00007 -0.00017 -0.00024 -0.00041 2.07577 R51 2.82741 0.00063 0.00045 0.00060 0.00103 2.82845 R52 2.62467 0.00024 0.00006 0.00059 0.00064 2.62531 R53 2.59443 -0.00013 0.00018 -0.00074 -0.00057 2.59386 R54 1.90662 0.00001 -0.00004 -0.00007 -0.00012 1.90650 R55 2.57215 0.00045 -0.00016 0.00072 0.00057 2.57272 R56 2.04018 -0.00005 0.00011 0.00008 0.00019 2.04037 R57 2.49328 0.00006 -0.00011 -0.00006 -0.00015 2.49312 R58 2.60634 0.00004 0.00035 -0.00065 -0.00033 2.60601 R59 3.85412 0.00020 0.00067 -0.00091 -0.00024 3.85388 R60 2.03880 -0.00004 0.00007 0.00000 0.00007 2.03887 R61 2.33186 0.00011 0.00029 0.00038 0.00067 2.33253 R62 2.57019 0.00044 -0.00119 -0.00114 -0.00233 2.56786 R63 3.81486 0.00083 -0.00031 0.00041 0.00004 3.81490 R64 3.85717 0.00049 0.00018 0.00134 0.00145 3.85862 R65 3.84985 -0.00014 0.00049 0.00019 0.00063 3.85048 R66 3.81091 -0.00046 0.00172 0.00092 0.00258 3.81349 R67 2.63905 -0.00040 0.00108 0.00078 0.00190 2.64094 R68 2.63406 0.00085 -0.00104 -0.00012 -0.00112 2.63294 R69 2.06364 -0.00020 0.00014 0.00004 0.00018 2.06382 R70 2.61931 -0.00072 -0.00068 -0.00092 -0.00156 2.61775 R71 2.64659 -0.00105 0.00066 0.00014 0.00083 2.64742 R72 2.05059 -0.00003 -0.00007 -0.00009 -0.00016 2.05042 R73 2.63919 0.00175 -0.00053 0.00000 -0.00050 2.63869 R74 2.63540 0.00146 -0.00040 0.00028 -0.00007 2.63533 R75 2.05143 -0.00015 -0.00004 -0.00020 -0.00024 2.05118 R76 2.64422 0.00031 -0.00069 -0.00066 -0.00131 2.64291 R77 2.62438 -0.00038 0.00067 0.00026 0.00098 2.62535 R78 2.05022 0.00005 -0.00006 0.00010 0.00004 2.05027 R79 2.58775 0.00051 -0.00137 -0.00028 -0.00167 2.58608 R80 2.59839 -0.00054 0.00142 0.00065 0.00206 2.60045 R81 2.77188 0.00123 -0.00050 -0.00001 -0.00049 2.77139 R82 2.58488 -0.00137 0.00059 -0.00043 0.00019 2.58506 R83 2.84007 -0.00055 -0.00026 -0.00128 -0.00154 2.83853 R84 2.75791 -0.00049 -0.00025 -0.00061 -0.00086 2.75705 R85 2.83353 -0.00000 0.00010 0.00002 0.00012 2.83365 R86 2.07044 0.00006 -0.00009 0.00002 -0.00007 2.07037 R87 2.07904 -0.00009 0.00008 0.00004 0.00013 2.07917 R88 2.06175 0.00012 -0.00010 0.00011 0.00001 2.06176 R89 2.92586 -0.00089 -0.00006 -0.00090 -0.00096 2.92489 R90 2.06867 0.00000 0.00001 0.00004 0.00004 2.06872 R91 2.07154 0.00011 -0.00005 0.00016 0.00011 2.07164 R92 2.93470 0.00095 0.00031 0.00175 0.00206 2.93676 R93 2.07659 -0.00003 -0.00042 -0.00048 -0.00090 2.07570 R94 2.06789 0.00008 0.00003 -0.00002 0.00002 2.06790 R95 2.36148 -0.00023 0.00031 0.00071 0.00102 2.36250 R96 2.41757 -0.00075 0.00031 0.00037 0.00068 2.41825 R97 2.58875 0.00017 0.00024 0.00047 0.00069 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-0.00009 0.01378 0.01083 0.02462 -2.96053 D367 2.17647 0.00018 0.01084 0.01179 0.02262 2.19909 D368 -2.02571 0.00020 0.01046 0.01162 0.02207 -2.00364 D369 0.08994 0.00014 0.01078 0.01139 0.02216 0.11210 D370 3.11099 0.00008 -0.00652 -0.00676 -0.01326 3.09773 D371 -0.01374 -0.00024 -0.00148 -0.00265 -0.00411 -0.01785 D372 -0.01273 -0.00013 -0.00712 -0.00776 -0.01486 -0.02759 D373 -3.13746 -0.00045 -0.00208 -0.00366 -0.00571 3.14002 D374 -1.13119 -0.00034 -0.00221 -0.00970 -0.01189 -1.14308 D375 1.01791 -0.00004 -0.00450 -0.00801 -0.01249 1.00542 D376 3.12248 -0.00019 -0.00353 -0.00892 -0.01241 3.11007 D377 1.98814 -0.00013 -0.00144 -0.00846 -0.00990 1.97824 D378 -2.14594 0.00017 -0.00373 -0.00677 -0.01050 -2.15644 D379 -0.04137 0.00002 -0.00275 -0.00768 -0.01042 -0.05179 D380 1.15819 0.00051 -0.00025 0.00143 0.00115 1.15935 D381 -3.04077 0.00048 0.00009 0.00148 0.00154 -3.03923 D382 -0.95954 0.00051 -0.00014 0.00151 0.00134 -0.95821 D383 -1.05950 -0.00052 0.00215 -0.00049 0.00169 -1.05781 D384 1.02473 -0.00055 0.00249 -0.00044 0.00207 1.02680 D385 3.10595 -0.00052 0.00226 -0.00041 0.00187 3.10782 D386 3.10163 0.00004 0.00102 0.00115 0.00217 3.10379 D387 -1.09733 0.00002 0.00136 0.00119 0.00255 -1.09478 D388 0.98389 0.00005 0.00112 0.00122 0.00235 0.98624 D389 0.02671 -0.00003 0.00320 0.00029 0.00348 0.03019 D390 -3.12370 -0.00018 0.00474 0.00119 0.00592 -3.11778 D391 -3.11696 -0.00002 -0.00097 -0.00178 -0.00276 -3.11972 D392 0.01581 -0.00017 0.00057 -0.00087 -0.00031 0.01549 D393 -0.02197 0.00028 -0.00440 -0.00247 -0.00687 -0.02883 D394 3.12540 0.00016 -0.00371 -0.00017 -0.00389 3.12151 D395 3.12173 0.00027 -0.00018 -0.00038 -0.00054 3.12119 D396 -0.01409 0.00014 0.00051 0.00192 0.00243 -0.01165 D397 3.12111 -0.00003 0.00005 0.00035 0.00040 3.12151 D398 0.00124 -0.00006 0.00107 0.00094 0.00201 0.00325 D399 -0.01177 0.00013 -0.00148 -0.00054 -0.00203 -0.01380 D400 -3.13164 0.00009 -0.00047 0.00005 -0.00042 -3.13206 D401 0.00273 -0.00003 0.00167 0.00162 0.00330 0.00602 D402 -3.12619 -0.00000 -0.00043 0.00203 0.00162 -3.12456 D403 3.12156 -0.00000 0.00059 0.00097 0.00156 3.12311 D404 -0.00736 0.00003 -0.00152 0.00139 -0.00011 -0.00747 D405 -0.98878 0.00001 -0.00317 -0.00264 -0.00582 -0.99460 D406 1.10761 -0.00001 -0.00338 -0.00291 -0.00629 1.10132 D407 -3.08796 0.00000 -0.00330 -0.00286 -0.00617 -3.09413 D408 2.17936 -0.00002 -0.00193 -0.00191 -0.00384 2.17552 D409 -2.00744 -0.00004 -0.00213 -0.00218 -0.00431 -2.01175 D410 0.08018 -0.00003 -0.00206 -0.00213 -0.00419 0.07599 D411 -3.12889 -0.00019 -0.00075 -0.00001 -0.00077 -3.12966 D412 0.00702 -0.00007 -0.00144 -0.00229 -0.00373 0.00329 D413 0.00096 -0.00020 0.00110 -0.00048 0.00063 0.00160 D414 3.13687 -0.00007 0.00041 -0.00275 -0.00233 3.13454 D415 1.90364 0.00039 0.00118 0.00044 0.00160 1.90524 D416 -2.31773 -0.00017 0.00617 0.00249 0.00868 -2.30905 D417 -0.26783 0.00002 0.00546 0.00301 0.00846 -0.25937 D418 -1.22320 0.00042 -0.00121 0.00097 -0.00025 -1.22345 D419 0.83862 -0.00015 0.00378 0.00303 0.00682 0.84544 D420 2.88852 0.00004 0.00307 0.00354 0.00661 2.89512 D421 2.10698 -0.00069 -0.02104 -0.03056 -0.05158 2.05540 D422 -2.02178 -0.00051 -0.02868 -0.03697 -0.06565 -2.08743 D423 0.01427 -0.00041 -0.02961 -0.03691 -0.06652 -0.05225 D424 0.00197 -0.00020 -0.02641 -0.03276 -0.05916 -0.05719 D425 2.15639 -0.00002 -0.03405 -0.03917 -0.07323 2.08316 D426 -2.09074 0.00008 -0.03498 -0.03911 -0.07411 -2.16485 D427 -2.01510 -0.00042 -0.02672 -0.03456 -0.06127 -2.07637 D428 0.13932 -0.00024 -0.03436 -0.04097 -0.07533 0.06399 D429 2.17537 -0.00014 -0.03529 -0.04091 -0.07621 2.09916 D430 2.87053 -0.00027 0.05470 0.06311 0.11776 2.98829 D431 -0.31253 0.00042 0.04929 0.00612 0.05541 -0.25712 D432 0.69062 -0.00026 0.05937 0.06648 0.12583 0.81645 D433 -2.49244 0.00044 0.05396 0.00950 0.06348 -2.42896 D434 -1.28403 -0.00033 0.06197 0.06797 0.12996 -1.15407 D435 1.81610 0.00036 0.05656 0.01099 0.06761 1.88371 D436 -2.10506 -0.00067 -0.08980 -0.08465 -0.17446 -2.27952 D437 -0.00420 -0.00049 -0.08270 -0.07747 -0.16017 -0.16437 D438 2.12605 -0.00065 -0.08672 -0.08200 -0.16872 1.95733 D439 0.97700 -0.00017 -0.09524 -0.07776 -0.17301 0.80399 D440 3.07786 0.00001 -0.08814 -0.07059 -0.15872 2.91914 D441 -1.07508 -0.00015 -0.09216 -0.07511 -0.16726 -1.24235 D442 -2.18417 -0.00003 -0.00866 -0.00809 -0.01675 -2.20092 D443 -0.05862 -0.00003 -0.00867 -0.00824 -0.01691 -0.07553 D444 2.06309 -0.00004 -0.00869 -0.00816 -0.01684 2.04625 D445 0.93624 -0.00005 -0.00573 -0.00594 -0.01167 0.92457 D446 3.06179 -0.00005 -0.00573 -0.00610 -0.01183 3.04996 D447 -1.09969 -0.00005 -0.00575 -0.00601 -0.01177 -1.11145 D448 -0.89938 -0.00010 -0.03161 -0.03029 -0.06190 -0.96127 D449 1.20473 -0.00033 -0.03141 -0.03107 -0.06248 1.14225 D450 -3.00033 -0.00034 -0.02824 -0.02833 -0.05656 -3.05689 D451 2.24421 0.00020 -0.03345 -0.02791 -0.06135 2.18286 D452 -1.93487 -0.00002 -0.03325 -0.02868 -0.06194 -1.99681 D453 0.14326 -0.00004 -0.03008 -0.02594 -0.05602 0.08724 Item Value Threshold Converged? Maximum Force 0.003822 0.002500 NO RMS Force 0.000718 0.001667 YES Maximum Displacement 0.959685 0.010000 NO RMS Displacement 0.110647 0.006667 NO Predicted change in Energy=-1.472256D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 14:05:23 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.719878 -1.729241 2.303942 2 1 0 16.406681 -2.022145 1.564723 3 6 0 15.061111 -0.442050 2.165907 4 1 0 15.105365 0.094377 3.120678 5 6 0 15.720068 0.395985 1.050005 6 1 0 15.869077 -0.253284 0.177625 7 1 0 15.021545 1.189639 0.764222 8 6 0 17.094865 0.980804 1.377833 9 1 0 17.773230 0.188848 1.698610 10 1 0 17.528299 1.442404 0.486406 11 16 0 17.152313 2.230467 2.733691 12 6 0 16.045508 3.509953 2.049464 13 1 0 15.012123 3.152426 2.040632 14 1 0 16.129810 4.376613 2.707623 15 1 0 16.362610 3.795751 1.042561 16 6 0 13.555078 -0.546796 1.842431 17 8 0 12.809868 0.430237 1.895688 18 7 0 21.438194 10.708994 -0.066848 19 1 0 21.231058 10.607656 -1.056171 20 6 0 21.130833 9.516921 0.720891 21 1 0 20.135430 9.592833 1.170679 22 6 0 21.203497 8.272521 -0.193128 23 1 0 22.211563 8.191229 -0.611622 24 1 0 21.010867 7.367661 0.391633 25 16 0 20.036612 8.290691 -1.607507 26 6 0 22.108032 9.304308 1.890887 27 8 0 21.699926 8.778128 2.931334 28 7 0 21.386162 9.438976 6.207896 29 1 0 20.446278 9.426377 5.833034 30 6 0 21.791660 8.337352 7.063194 31 1 0 22.028923 8.710906 8.065292 32 6 0 20.696206 7.260992 7.136367 33 1 0 20.534061 6.818066 6.148852 34 1 0 21.030419 6.471611 7.815241 35 16 0 19.089738 7.957486 7.703268 36 6 0 23.095111 7.684841 6.565715 37 8 0 23.937597 7.264597 7.367470 38 7 0 23.203866 7.545985 5.221272 39 1 0 22.552570 8.026992 4.595654 40 6 0 24.421289 7.011473 4.620538 41 1 0 24.828871 6.284220 5.329370 42 6 0 24.151685 6.338469 3.260629 43 1 0 23.793030 7.093618 2.557790 44 1 0 25.117546 5.997572 2.863775 45 6 0 23.168244 5.210642 3.293930 46 7 0 23.498026 3.902621 3.626114 47 1 0 24.413756 3.559032 3.873545 48 6 0 22.372198 3.142260 3.537602 49 1 0 22.337840 2.081002 3.733424 50 7 0 21.345667 3.883907 3.167793 51 6 0 21.824545 5.168298 3.016895 52 1 0 21.172391 5.980410 2.735391 53 6 0 25.411205 8.191129 4.486659 54 8 0 25.551310 8.841124 3.446740 55 26 0 19.450424 3.183767 2.890383 56 6 0 20.378879 -0.024420 3.684985 57 6 0 20.155348 2.566170 -0.388057 58 6 0 18.458731 6.376460 2.081964 59 6 0 18.873196 3.831785 6.184212 60 7 0 20.156630 1.598283 1.859415 61 6 0 20.404485 0.339607 2.335943 62 6 0 20.724276 -0.585172 1.243558 63 6 0 20.738066 0.171108 0.103752 64 6 0 20.358719 1.522929 0.500323 65 6 0 21.000622 -0.259010 -1.308539 66 6 0 20.813694 -2.077919 1.384865 67 6 0 19.404424 -2.716435 1.428437 68 6 0 18.596137 -2.569848 0.109233 69 8 0 19.226659 -2.663481 -0.966237 70 8 0 17.337578 -2.374702 0.233856 71 7 0 19.296282 4.267425 1.166650 72 6 0 19.654728 3.838944 -0.084580 73 6 0 19.439713 4.876570 -1.065516 74 6 0 18.951468 5.969069 -0.373545 75 6 0 18.875791 5.565101 1.024844 76 6 0 19.732953 4.740174 -2.533128 77 6 0 18.559271 7.313013 -0.891560 78 6 0 17.496454 7.305453 -1.998552 79 7 0 18.734249 4.780512 3.934060 80 6 0 18.410080 6.016951 3.428504 81 6 0 18.040037 6.924272 4.493493 82 6 0 18.141679 6.205563 5.665529 83 6 0 18.592147 4.869385 5.289566 84 6 0 17.702353 8.374057 4.285031 85 6 0 17.885059 6.638539 7.075796 86 6 0 16.473033 7.181322 7.343297 87 7 0 19.613986 2.120642 4.597833 88 6 0 19.344152 2.564942 5.862655 89 6 0 19.610369 1.518999 6.844970 90 6 0 20.031692 0.420823 6.148996 91 6 0 20.024653 0.819004 4.735898 92 6 0 19.409841 1.665714 8.324447 93 6 0 20.419759 -0.937066 6.653548 94 6 0 19.419893 -2.077711 6.322126 95 6 0 20.008395 -3.219716 5.415715 96 8 0 19.264338 -4.219149 5.290670 97 8 0 21.098795 -2.964883 4.823169 98 1 0 19.982032 2.507785 8.740838 99 1 0 18.354528 1.840682 8.577902 100 1 0 19.724651 0.759931 8.851700 101 1 0 18.477682 8.868887 3.683292 102 1 0 16.750995 8.508216 3.750185 103 1 0 17.630795 8.912971 5.233320 104 1 0 20.644026 4.154098 -2.700291 105 1 0 18.923600 4.224969 -3.070685 106 1 0 19.883396 5.715712 -3.004270 107 1 0 20.068046 -0.363154 -1.874027 108 1 0 21.653535 0.456775 -1.829984 109 1 0 21.463891 -1.246523 -1.332225 110 1 0 19.029287 -2.541202 7.235833 111 1 0 18.541052 -1.676705 5.800640 112 1 0 16.251275 8.064539 6.738115 113 1 0 15.740580 6.406331 7.092182 114 1 0 16.346187 7.446259 8.400363 115 1 0 17.830126 6.753294 -2.880974 116 1 0 16.593231 6.814927 -1.619277 117 1 0 17.234229 8.325549 -2.305578 118 1 0 19.526101 -3.786055 1.646650 119 1 0 18.840068 -2.303030 2.269901 120 1 0 21.370016 -1.245185 6.197077 121 1 0 20.576254 -0.876628 7.739039 122 1 0 21.345365 -2.499456 0.525774 123 1 0 21.342201 -2.359510 2.303116 124 1 0 18.709905 4.020718 7.240037 125 1 0 18.154614 7.391653 1.847287 126 1 0 20.360380 2.356779 -1.432768 127 1 0 20.659412 -1.047743 3.943547 128 1 0 18.037602 5.788712 7.742984 129 1 0 18.183376 7.930639 -0.073088 130 6 0 15.631420 -2.433753 3.474215 131 8 0 14.933831 -2.064245 4.422655 132 6 0 16.397904 -3.747334 3.482589 133 1 0 15.726221 -4.534783 3.846240 134 1 0 16.772699 -4.010510 2.489849 135 1 0 17.251902 -3.717250 4.173045 136 7 0 13.139737 -1.776867 1.441087 137 1 0 13.785797 -2.551777 1.500461 138 1 0 12.157311 -1.931326 1.274895 139 6 0 21.261981 11.963571 0.468298 140 8 0 21.090067 12.156539 1.664116 141 6 0 21.317075 13.112034 -0.531313 142 1 0 22.058542 13.840953 -0.190566 143 1 0 21.566410 12.796038 -1.548951 144 1 0 20.344843 13.616113 -0.543107 145 7 0 23.398639 9.608354 1.650244 146 1 0 24.134915 9.380571 2.324132 147 1 0 23.645166 10.072703 0.788454 148 6 0 22.153598 10.565550 6.106696 149 8 0 23.262526 10.634985 6.634347 150 6 0 21.537222 11.700961 5.309853 151 1 0 21.246280 11.383419 4.304297 152 1 0 20.644008 12.083987 5.819789 153 1 0 22.268113 12.506511 5.223842 154 7 0 26.089753 8.467418 5.631089 155 1 0 25.688979 8.096934 6.493938 156 1 0 26.510295 9.387712 5.680191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332131 0.0149719 0.0134910 Leave Link 202 at Tue Apr 1 14:05:23 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18752.3790565087 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 14:05:23 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75151 LenP2D= 218378. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1310 1275 1295 1309 1310 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 14:05:27 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 14:05:27 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.001901 -0.051751 -0.007145 Rot= 1.000000 -0.000319 0.000059 -0.000764 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99130036997 Leave Link 401 at Tue Apr 1 14:05:37 2025, MaxMem= 4026531840 cpu: 188.7 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.80645481640 DIIS: error= 3.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.80645481640 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 3.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-02 BMatP= 3.99D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.833 Goal= None Shift= 0.000 GapD= 0.833 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.45D-04 MaxDP=2.43D-02 OVMax= 3.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.45D-04 CP: 1.00D+00 E= -5072.87611362145 Delta-E= -0.069658805052 Rises=F Damp=F DIIS: error= 5.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87611362145 IErMin= 2 ErrMin= 5.89D-04 ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-04 BMatP= 3.99D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.89D-03 Coeff-Com: -0.517D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D-01 0.105D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=7.50D-03 DE=-6.97D-02 OVMax= 1.45D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.43D-05 CP: 9.99D-01 1.06D+00 E= -5072.87549428192 Delta-E= 0.000619339531 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87611362145 IErMin= 2 ErrMin= 5.89D-04 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 8.25D-04 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.479D-01 0.685D+00 0.363D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.107D-01 0.642D+00 0.369D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=6.34D-03 DE= 6.19D-04 OVMax= 1.81D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 1.08D+00 2.98D-01 E= -5072.87694046684 Delta-E= -0.001446184920 Rises=F Damp=F DIIS: error= 6.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87694046684 IErMin= 2 ErrMin= 5.89D-04 ErrMax= 6.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 8.25D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03 Coeff-Com: -0.275D-01 0.352D+00 0.292D+00 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.197D+00 0.803D+00 Coeff: -0.273D-01 0.350D+00 0.291D+00 0.386D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=3.96D-03 DE=-1.45D-03 OVMax= 8.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.08D+00 4.66D-01 4.36D-01 E= -5072.87714477417 Delta-E= -0.000204307329 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87714477417 IErMin= 2 ErrMin= 5.89D-04 ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 3.98D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: -0.122D-01 0.138D+00 0.179D+00 0.385D+00 0.309D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.330D+00 0.670D+00 Coeff: -0.121D-01 0.137D+00 0.178D+00 0.385D+00 0.312D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.57D-06 MaxDP=2.36D-03 DE=-2.04D-04 OVMax= 4.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.86D-06 CP: 1.00D+00 1.08D+00 4.78D-01 5.47D-01 4.41D-01 E= -5072.87727407715 Delta-E= -0.000129302978 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87727407715 IErMin= 6 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.471D-02 0.463D-01 0.904D-01 0.241D+00 0.252D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+00 0.900D+00 Coeff: -0.471D-02 0.462D-01 0.903D-01 0.241D+00 0.252D+00 0.376D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=7.75D-04 DE=-1.29D-04 OVMax= 2.73D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.09D+00 4.57D-01 6.32D-01 4.85D-01 CP: 4.77D-01 E= -5072.87729095094 Delta-E= -0.000016873793 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87729095094 IErMin= 7 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-03-0.751D-03 0.240D-01 0.902D-01 0.120D+00 0.304D+00 Coeff-Com: 0.464D+00 Coeff: -0.549D-03-0.751D-03 0.240D-01 0.902D-01 0.120D+00 0.304D+00 Coeff: 0.464D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=4.22D-04 DE=-1.69D-05 OVMax= 1.17D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.09D+00 4.71D-01 6.22D-01 5.32D-01 CP: 6.83D-01 6.90D-01 E= -5072.87729597615 Delta-E= -0.000005025209 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87729597615 IErMin= 8 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 3.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03-0.126D-01-0.729D-02-0.238D-02 0.144D-01 0.105D+00 Coeff-Com: 0.307D+00 0.596D+00 Coeff: 0.794D-03-0.126D-01-0.729D-02-0.238D-02 0.144D-01 0.105D+00 Coeff: 0.307D+00 0.596D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=3.80D-04 DE=-5.03D-06 OVMax= 6.73D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.76D-07 CP: 1.00D+00 1.09D+00 4.73D-01 6.37D-01 5.49D-01 CP: 7.29D-01 9.41D-01 1.18D+00 E= -5072.87729747024 Delta-E= -0.000001494092 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87729747024 IErMin= 9 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-08 BMatP= 5.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03-0.411D-02-0.831D-02-0.223D-01-0.245D-01-0.373D-01 Coeff-Com: -0.114D-01 0.192D+00 0.916D+00 Coeff: 0.411D-03-0.411D-02-0.831D-02-0.223D-01-0.245D-01-0.373D-01 Coeff: -0.114D-01 0.192D+00 0.916D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=4.22D-04 DE=-1.49D-06 OVMax= 7.55D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.09D+00 4.74D-01 6.45D-01 5.69D-01 CP: 8.08D-01 1.12D+00 1.67D+00 1.48D+00 E= -5072.87729834832 Delta-E= -0.000000878081 Rises=F Damp=F DIIS: error= 8.23D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87729834832 IErMin=10 ErrMin= 8.23D-06 ErrMax= 8.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-08 BMatP= 9.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.502D-02-0.143D-02-0.145D-01-0.267D-01-0.910D-01 Coeff-Com: -0.195D+00-0.223D+00 0.666D+00 0.880D+00 Coeff: -0.191D-03 0.502D-02-0.143D-02-0.145D-01-0.267D-01-0.910D-01 Coeff: -0.195D+00-0.223D+00 0.666D+00 0.880D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.73D-04 DE=-8.78D-07 OVMax= 8.42D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.45D-07 CP: 1.00D+00 1.09D+00 4.75D-01 6.53D-01 5.90D-01 CP: 8.79D-01 1.33D+00 2.18D+00 2.30D+00 9.41D-01 E= -5072.87729888513 Delta-E= -0.000000536809 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87729888513 IErMin=11 ErrMin= 5.10D-06 ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 6.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03 0.604D-02 0.204D-02-0.382D-02-0.138D-01-0.643D-01 Coeff-Com: -0.166D+00-0.268D+00 0.226D+00 0.772D+00 0.509D+00 Coeff: -0.328D-03 0.604D-02 0.204D-02-0.382D-02-0.138D-01-0.643D-01 Coeff: -0.166D+00-0.268D+00 0.226D+00 0.772D+00 0.509D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=2.38D-04 DE=-5.37D-07 OVMax= 4.24D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.09D+00 4.76D-01 6.58D-01 5.99D-01 CP: 9.12D-01 1.43D+00 2.46D+00 2.63D+00 1.50D+00 CP: 5.60D-01 E= -5072.87729903898 Delta-E= -0.000000153854 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87729903898 IErMin=12 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-09 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.299D-02 0.185D-02 0.115D-02-0.285D-02-0.217D-01 Coeff-Com: -0.675D-01-0.133D+00-0.202D-01 0.319D+00 0.371D+00 0.549D+00 Coeff: -0.185D-03 0.299D-02 0.185D-02 0.115D-02-0.285D-02-0.217D-01 Coeff: -0.675D-01-0.133D+00-0.202D-01 0.319D+00 0.371D+00 0.549D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=9.21D-05 DE=-1.54D-07 OVMax= 1.63D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.01D-08 CP: 1.00D+00 1.09D+00 4.76D-01 6.59D-01 6.02D-01 CP: 9.24D-01 1.46D+00 2.56D+00 2.80D+00 1.55D+00 CP: 8.33D-01 6.89D-01 E= -5072.87729906321 Delta-E= -0.000000024225 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87729906321 IErMin=13 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 9.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-04 0.575D-03 0.839D-03 0.198D-02 0.163D-02 0.134D-02 Coeff-Com: -0.541D-02-0.267D-01-0.781D-01 0.284D-01 0.141D+00 0.421D+00 Coeff-Com: 0.514D+00 Coeff: -0.495D-04 0.575D-03 0.839D-03 0.198D-02 0.163D-02 0.134D-02 Coeff: -0.541D-02-0.267D-01-0.781D-01 0.284D-01 0.141D+00 0.421D+00 Coeff: 0.514D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=3.48D-05 DE=-2.42D-08 OVMax= 6.09D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.09D+00 4.76D-01 6.59D-01 6.04D-01 CP: 9.28D-01 1.47D+00 2.59D+00 2.85D+00 1.62D+00 CP: 8.36D-01 9.04D-01 6.77D-01 E= -5072.87729906752 Delta-E= -0.000000004307 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87729906752 IErMin=14 ErrMin= 5.43D-07 ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-05-0.234D-03 0.161D-03 0.104D-02 0.152D-02 0.520D-02 Coeff-Com: 0.979D-02 0.902D-02-0.456D-01-0.445D-01 0.171D-01 0.160D+00 Coeff-Com: 0.325D+00 0.562D+00 Coeff: 0.468D-05-0.234D-03 0.161D-03 0.104D-02 0.152D-02 0.520D-02 Coeff: 0.979D-02 0.902D-02-0.456D-01-0.445D-01 0.171D-01 0.160D+00 Coeff: 0.325D+00 0.562D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=1.15D-05 DE=-4.31D-09 OVMax= 1.86D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.09D+00 4.76D-01 6.60D-01 6.04D-01 CP: 9.30D-01 1.48D+00 2.60D+00 2.86D+00 1.64D+00 CP: 8.66D-01 9.36D-01 8.45D-01 8.97D-01 E= -5072.87729906852 Delta-E= -0.000000001000 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87729906852 IErMin=15 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.243D-03-0.327D-04 0.346D-03 0.685D-03 0.311D-02 Coeff-Com: 0.709D-02 0.101D-01-0.155D-01-0.332D-01-0.135D-01 0.297D-01 Coeff-Com: 0.121D+00 0.361D+00 0.530D+00 Coeff: 0.110D-04-0.243D-03-0.327D-04 0.346D-03 0.685D-03 0.311D-02 Coeff: 0.709D-02 0.101D-01-0.155D-01-0.332D-01-0.135D-01 0.297D-01 Coeff: 0.121D+00 0.361D+00 0.530D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=5.77D-06 DE=-1.00D-09 OVMax= 1.02D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.09D+00 4.76D-01 6.60D-01 6.04D-01 CP: 9.30D-01 1.48D+00 2.60D+00 2.87D+00 1.64D+00 CP: 8.74D-01 9.66D-01 8.80D-01 1.15D+00 1.02D+00 E= -5072.87729906913 Delta-E= -0.000000000615 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87729906913 IErMin=16 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-05-0.442D-04-0.101D-03-0.272D-03-0.314D-03-0.474D-03 Coeff-Com: -0.142D-03 0.229D-02 0.124D-01-0.435D-04-0.176D-01-0.595D-01 Coeff-Com: -0.810D-01-0.414D-01 0.357D+00 0.830D+00 Coeff: 0.505D-05-0.442D-04-0.101D-03-0.272D-03-0.314D-03-0.474D-03 Coeff: -0.142D-03 0.229D-02 0.124D-01-0.435D-04-0.176D-01-0.595D-01 Coeff: -0.810D-01-0.414D-01 0.357D+00 0.830D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=8.28D-06 DE=-6.15D-10 OVMax= 1.56D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 6.57D-09 CP: 1.00D+00 1.09D+00 4.76D-01 6.60D-01 6.04D-01 CP: 9.30D-01 1.48D+00 2.60D+00 2.87D+00 1.65D+00 CP: 8.82D-01 9.93D-01 9.64D-01 1.37D+00 1.57D+00 CP: 1.22D+00 E= -5072.87729907009 Delta-E= -0.000000000957 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.87729907009 IErMin=17 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-05 0.805D-04-0.568D-04-0.354D-03-0.536D-03-0.176D-02 Coeff-Com: -0.340D-02-0.305D-02 0.155D-01 0.154D-01-0.571D-02-0.542D-01 Coeff-Com: -0.111D+00-0.196D+00-0.360D-02 0.571D+00 0.778D+00 Coeff: -0.143D-05 0.805D-04-0.568D-04-0.354D-03-0.536D-03-0.176D-02 Coeff: -0.340D-02-0.305D-02 0.155D-01 0.154D-01-0.571D-02-0.542D-01 Coeff: -0.111D+00-0.196D+00-0.360D-02 0.571D+00 0.778D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=6.79D-06 DE=-9.57D-10 OVMax= 1.31D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.95D-09 CP: 1.00D+00 1.09D+00 4.76D-01 6.60D-01 6.04D-01 CP: 9.30D-01 1.48D+00 2.60D+00 2.87D+00 1.65D+00 CP: 8.88D-01 1.01D+00 1.02D+00 1.59D+00 1.93D+00 CP: 1.77D+00 1.05D+00 E= -5072.87729906981 Delta-E= 0.000000000280 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.87729907009 IErMin=18 ErrMin= 8.76D-08 ErrMax= 8.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-05 0.720D-04-0.144D-05-0.148D-03-0.243D-03-0.106D-02 Coeff-Com: -0.229D-02-0.295D-02 0.607D-02 0.107D-01 0.270D-02-0.153D-01 Coeff-Com: -0.469D-01-0.120D+00-0.139D+00 0.810D-01 0.547D+00 0.681D+00 Coeff: -0.288D-05 0.720D-04-0.144D-05-0.148D-03-0.243D-03-0.106D-02 Coeff: -0.229D-02-0.295D-02 0.607D-02 0.107D-01 0.270D-02-0.153D-01 Coeff: -0.469D-01-0.120D+00-0.139D+00 0.810D-01 0.547D+00 0.681D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=3.72D-06 DE= 2.80D-10 OVMax= 7.11D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.93D-09 CP: 1.00D+00 1.09D+00 4.76D-01 6.60D-01 6.04D-01 CP: 9.30D-01 1.48D+00 2.60D+00 2.87D+00 1.66D+00 CP: 8.91D-01 1.02D+00 1.04D+00 1.69D+00 2.16D+00 CP: 2.01D+00 1.39D+00 8.78D-01 E= -5072.87729906957 Delta-E= 0.000000000236 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -5072.87729907009 IErMin=19 ErrMin= 2.32D-08 ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 5.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-05 0.288D-04 0.783D-05-0.315D-04-0.513D-04-0.340D-03 Coeff-Com: -0.766D-03-0.123D-02 0.957D-03 0.373D-02 0.266D-02 0.110D-03 Coeff-Com: -0.911D-02-0.388D-01-0.838D-01-0.482D-01 0.196D+00 0.410D+00 Coeff-Com: 0.569D+00 Coeff: -0.143D-05 0.288D-04 0.783D-05-0.315D-04-0.513D-04-0.340D-03 Coeff: -0.766D-03-0.123D-02 0.957D-03 0.373D-02 0.266D-02 0.110D-03 Coeff: -0.911D-02-0.388D-01-0.838D-01-0.482D-01 0.196D+00 0.410D+00 Coeff: 0.569D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.21D-09 MaxDP=8.78D-07 DE= 2.36D-10 OVMax= 1.68D-06 SCF Done: E(RB3LYP) = -5072.87729907 A.U. after 19 cycles NFock= 19 Conv=0.22D-08 -V/T= 2.0158 KE= 4.994025197734D+03 PE=-4.948886434467D+04 EE= 2.066958279135D+04 Leave Link 502 at Tue Apr 1 14:13:09 2025, MaxMem= 4026531840 cpu: 8110.3 elap: 451.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 14:13:09 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75151 LenP2D= 218378. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 14:13:10 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 14:13:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 14:14:28 2025, MaxMem= 4026531840 cpu: 1410.7 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05106659D+01 7.43866836D-01-1.32905986D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000704173 0.001528303 0.000919713 2 1 0.000019490 -0.000336006 -0.000159898 3 6 0.000288869 0.000279425 0.000107900 4 1 -0.000279633 0.000201902 0.000188011 5 6 -0.000433478 0.000636383 -0.000112237 6 1 0.000041159 -0.000060784 -0.000147365 7 1 0.000255520 -0.000094329 -0.000095647 8 6 0.000159441 -0.000672281 0.001238455 9 1 0.000127137 -0.000232547 -0.000434715 10 1 0.000148206 0.000095832 -0.000157879 11 16 -0.000175391 0.000709743 -0.000209244 12 6 -0.000256928 -0.000544209 -0.000000973 13 1 0.000114058 -0.000037135 -0.000151769 14 1 -0.000147539 0.000270789 -0.000046068 15 1 -0.000009477 0.000090329 -0.000161004 16 6 -0.000368543 0.000201861 0.001128562 17 8 0.000130053 -0.000031891 -0.000325055 18 7 -0.000577271 -0.000445110 -0.001086002 19 1 0.000492633 0.000469529 0.000118388 20 6 -0.000158722 -0.001224297 0.000524050 21 1 0.000345227 0.000285711 0.000246028 22 6 -0.000420803 0.000548781 0.000161854 23 1 0.000361397 -0.000414401 -0.000161140 24 1 -0.000336660 0.000344899 -0.000089141 25 16 -0.000588125 -0.000332809 0.000889946 26 6 -0.001013123 -0.000925965 0.000672079 27 8 0.000635505 -0.000007602 0.000534908 28 7 -0.000604982 0.000554383 -0.000098906 29 1 -0.000319504 0.000095134 -0.000037511 30 6 0.000218967 0.000213428 0.000161431 31 1 -0.000126139 0.000013199 -0.000186245 32 6 -0.000329281 -0.000220539 -0.000348855 33 1 -0.000007556 -0.000001525 0.000113067 34 1 0.000141855 0.000090936 -0.000030156 35 16 -0.000345265 0.000008884 0.000261866 36 6 -0.000045381 -0.002655024 0.003045692 37 8 0.000598073 0.001983743 -0.003077841 38 7 0.000571483 0.000259241 -0.001939017 39 1 0.000532343 0.000166061 0.000488312 40 6 -0.000280997 0.000347602 -0.000513434 41 1 -0.000114778 0.000435775 0.000339823 42 6 -0.000230460 -0.000406844 -0.000396783 43 1 0.000012895 -0.000637426 0.000440677 44 1 0.000112128 -0.000153123 0.000026945 45 6 0.000390698 -0.000163690 -0.000314524 46 7 -0.000061779 0.000336694 0.000445151 47 1 0.000035946 -0.000026187 0.000165018 48 6 0.000396916 0.000043081 -0.000724795 49 1 0.000062594 0.000101710 -0.000064290 50 7 -0.000390518 0.000082509 0.000104555 51 6 -0.000198615 -0.000056409 0.000084672 52 1 -0.000014759 0.000058222 -0.000086103 53 6 -0.000624621 -0.000593742 -0.000598198 54 8 0.001064500 -0.000464726 0.000971394 55 26 0.000111936 -0.000893228 0.000789187 56 6 0.000361918 -0.000578680 -0.000961079 57 6 -0.000397930 0.000935901 -0.000210788 58 6 -0.000139434 0.000155532 0.000487939 59 6 0.000291761 -0.000621092 0.000059246 60 7 -0.000144296 0.001384927 -0.001066259 61 6 -0.000205695 -0.001327549 0.000768308 62 6 0.000683032 0.000356846 -0.000400441 63 6 0.000104595 -0.000236090 -0.000175159 64 6 0.000060843 -0.000570568 0.001937023 65 6 0.000129501 0.000237199 -0.000164811 66 6 -0.000316335 0.000003061 -0.000311985 67 6 -0.000173866 -0.000520094 -0.000159680 68 6 0.000620779 0.002866752 0.000039516 69 8 -0.001209899 -0.001337450 0.000803044 70 8 0.001161810 -0.001433554 -0.001908037 71 7 0.000105198 0.000336141 -0.000006333 72 6 -0.000535938 -0.001000924 -0.000017759 73 6 0.000971674 0.001574706 -0.000100309 74 6 -0.000389171 -0.001288637 -0.000692470 75 6 0.000770537 -0.000984702 -0.000121935 76 6 0.000234074 -0.000037851 0.000102311 77 6 0.001041249 0.001486242 -0.001137874 78 6 -0.000659687 -0.000029271 0.000030688 79 7 0.000144766 -0.000210716 -0.000270989 80 6 -0.000099141 0.000082261 -0.000179882 81 6 0.000327567 0.000656645 0.000349856 82 6 -0.000676730 -0.000073345 -0.000295685 83 6 -0.000150390 0.000388398 -0.000417261 84 6 0.000059059 -0.000033290 -0.000111563 85 6 0.000628360 0.000737419 0.000527355 86 6 -0.000057837 -0.000082664 0.000020258 87 7 0.000578243 -0.001171783 -0.001509657 88 6 -0.000237610 0.000446395 0.001699259 89 6 -0.000651816 0.000080833 0.000465100 90 6 0.000091994 -0.000385552 -0.000816596 91 6 -0.000416098 0.001367101 0.000759900 92 6 -0.000047497 0.000035661 0.000039823 93 6 0.000530745 -0.000493888 0.001039634 94 6 0.000596223 -0.000951147 0.002034153 95 6 -0.004778544 0.006169660 -0.011857484 96 8 0.002053316 -0.002330185 0.003803940 97 8 0.001740597 -0.001454700 0.003983470 98 1 -0.000007865 -0.000084795 -0.000210844 99 1 0.000032940 -0.000031309 -0.000017542 100 1 -0.000078176 0.000096584 0.000001035 101 1 -0.000128868 -0.000010159 0.000196518 102 1 -0.000085265 -0.000154056 0.000092500 103 1 0.000104717 -0.000034293 -0.000121154 104 1 -0.000086909 -0.000028345 -0.000069982 105 1 -0.000085533 0.000128572 0.000174665 106 1 0.000011332 -0.000000972 0.000026737 107 1 0.000102486 -0.000089335 0.000121661 108 1 -0.000017884 0.000038815 0.000065461 109 1 0.000022815 0.000017390 -0.000003812 110 1 -0.000125046 0.000631629 0.000797480 111 1 0.000284164 -0.000927759 -0.000395634 112 1 0.000003392 -0.000025373 -0.000043240 113 1 0.000020895 0.000000356 -0.000055407 114 1 0.000121607 -0.000069727 -0.000183534 115 1 0.000080069 -0.000082351 -0.000039247 116 1 0.000050811 -0.000055565 -0.000009800 117 1 0.000098535 -0.000141674 0.000111709 118 1 -0.000039163 -0.000262130 0.000084807 119 1 -0.000157173 -0.000146014 -0.000019646 120 1 -0.000051363 -0.000010424 0.000037000 121 1 0.000540912 0.000123059 -0.000166728 122 1 0.000317865 0.000102370 0.000137428 123 1 0.000070176 -0.000253825 -0.000159550 124 1 -0.000096210 -0.000031585 -0.000017947 125 1 0.000004845 -0.000125081 0.000168098 126 1 0.000086601 -0.000031032 0.000061343 127 1 -0.000636490 0.000289986 0.000269513 128 1 0.000114319 -0.000097279 0.000183976 129 1 0.000299910 0.000253027 -0.000052481 130 6 -0.002242948 -0.001580262 -0.000078606 131 8 0.000449897 0.000380719 -0.000169422 132 6 0.000256624 -0.000491215 0.001102639 133 1 -0.000007210 0.000344493 -0.000207430 134 1 -0.000193116 0.000114828 -0.000316135 135 1 0.000490394 0.000569004 0.000642670 136 7 0.000318293 -0.000058902 -0.001209773 137 1 -0.000230752 -0.000083344 0.000027327 138 1 -0.000063250 -0.000071080 0.000493154 139 6 -0.001422356 0.000388387 0.000174021 140 8 0.000810311 -0.000340853 0.000745802 141 6 0.000201186 -0.000014578 -0.000038711 142 1 -0.000007936 0.000025653 -0.000003790 143 1 0.000058886 0.000069657 -0.000033691 144 1 0.000014546 -0.000082342 -0.000024161 145 7 0.000054655 0.000493931 -0.001274734 146 1 -0.000339254 0.000589807 0.000190537 147 1 -0.000107247 0.000198046 0.000092130 148 6 0.000400893 -0.000723919 0.000343551 149 8 -0.000015579 0.000287603 -0.000619196 150 6 0.000066981 0.001280166 -0.000266086 151 1 -0.000409944 -0.000773555 -0.000742647 152 1 -0.000080713 -0.000176618 -0.000455546 153 1 0.000157184 0.000118094 0.000541603 154 7 -0.001343684 -0.000910676 0.001361016 155 1 0.000799007 0.000361158 -0.000028160 156 1 -0.000000114 0.000126885 0.000320579 ------------------------------------------------------------------- Cartesian Forces: Max 0.011857484 RMS 0.000938672 Leave Link 716 at Tue Apr 1 14:14:28 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005514541 RMS 0.001076291 Search for a local minimum. Step number 19 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10763D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 16 14 17 19 18 DE= 6.79D-04 DEPred=-1.47D-03 R=-4.61D-01 Trust test=-4.61D-01 RLast= 6.63D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00229 0.00230 0.00236 0.00238 Eigenvalues --- 0.00241 0.00246 0.00250 0.00259 0.00268 Eigenvalues --- 0.00277 0.00285 0.00307 0.00316 0.00337 Eigenvalues --- 0.00376 0.00426 0.00471 0.00534 0.00534 Eigenvalues --- 0.00541 0.00757 0.00772 0.00782 0.00788 Eigenvalues --- 0.00795 0.00868 0.00910 0.00932 0.00953 Eigenvalues --- 0.00980 0.01028 0.01059 0.01085 0.01114 Eigenvalues --- 0.01115 0.01134 0.01195 0.01208 0.01238 Eigenvalues --- 0.01285 0.01329 0.01351 0.01363 0.01391 Eigenvalues --- 0.01404 0.01417 0.01424 0.01462 0.01504 Eigenvalues --- 0.01522 0.01554 0.01564 0.01584 0.01605 Eigenvalues --- 0.01633 0.01645 0.01673 0.01755 0.01794 Eigenvalues --- 0.01855 0.01891 0.01921 0.01935 0.01959 Eigenvalues --- 0.01971 0.01980 0.01992 0.02008 0.02028 Eigenvalues --- 0.02045 0.02055 0.02069 0.02087 0.02113 Eigenvalues --- 0.02126 0.02149 0.02164 0.02191 0.02221 Eigenvalues --- 0.02248 0.02259 0.02289 0.02325 0.02375 Eigenvalues --- 0.02411 0.02461 0.02465 0.02496 0.02927 Eigenvalues --- 0.02989 0.03065 0.03312 0.03404 0.03605 Eigenvalues --- 0.03768 0.03783 0.03901 0.03915 0.04082 Eigenvalues --- 0.04191 0.04280 0.04294 0.04371 0.04444 Eigenvalues --- 0.04614 0.04716 0.04825 0.04878 0.04891 Eigenvalues --- 0.04924 0.05075 0.05103 0.05176 0.05257 Eigenvalues --- 0.05296 0.05338 0.05349 0.05354 0.05394 Eigenvalues --- 0.05406 0.05559 0.05640 0.05669 0.05671 Eigenvalues --- 0.05706 0.05804 0.05872 0.06077 0.06185 Eigenvalues --- 0.06289 0.06302 0.06425 0.06575 0.06738 Eigenvalues --- 0.06866 0.06905 0.06987 0.07016 0.07033 Eigenvalues --- 0.07054 0.07056 0.07100 0.07162 0.07188 Eigenvalues --- 0.07202 0.07211 0.07244 0.07332 0.07369 Eigenvalues --- 0.07403 0.07537 0.07548 0.07684 0.07968 Eigenvalues --- 0.08087 0.08799 0.08909 0.08999 0.09410 Eigenvalues --- 0.09573 0.09621 0.09747 0.09785 0.09939 Eigenvalues --- 0.10096 0.10868 0.11200 0.11429 0.11649 Eigenvalues --- 0.11777 0.12196 0.12491 0.12584 0.12920 Eigenvalues --- 0.13030 0.13076 0.13133 0.13269 0.13484 Eigenvalues --- 0.13592 0.14037 0.14307 0.14684 0.15023 Eigenvalues --- 0.15326 0.15767 0.15773 0.15869 0.15932 Eigenvalues --- 0.15955 0.15966 0.15984 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16009 Eigenvalues --- 0.16013 0.16022 0.16034 0.16046 0.16073 Eigenvalues --- 0.16116 0.16177 0.16620 0.17087 0.17268 Eigenvalues --- 0.17384 0.17431 0.17664 0.18125 0.18475 Eigenvalues --- 0.18830 0.18955 0.19049 0.19337 0.19592 Eigenvalues --- 0.19831 0.19966 0.20228 0.20889 0.21161 Eigenvalues --- 0.21206 0.21468 0.22045 0.22088 0.22245 Eigenvalues --- 0.22466 0.22608 0.22649 0.22878 0.22987 Eigenvalues --- 0.23058 0.23352 0.23520 0.23604 0.23686 Eigenvalues --- 0.23744 0.23768 0.23802 0.23928 0.23969 Eigenvalues --- 0.24100 0.24233 0.24399 0.24697 0.24721 Eigenvalues --- 0.24781 0.24827 0.24845 0.24867 0.24895 Eigenvalues --- 0.24922 0.24935 0.24944 0.24948 0.24961 Eigenvalues --- 0.24967 0.24975 0.24985 0.24987 0.24988 Eigenvalues --- 0.24994 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25011 0.25070 0.25172 0.25362 0.26452 Eigenvalues --- 0.26837 0.27510 0.27831 0.28042 0.28087 Eigenvalues --- 0.28157 0.28243 0.28370 0.28418 0.28620 Eigenvalues --- 0.28627 0.28707 0.28754 0.29369 0.29460 Eigenvalues --- 0.30049 0.30561 0.30618 0.30987 0.31375 Eigenvalues --- 0.31553 0.31999 0.32145 0.32415 0.32443 Eigenvalues --- 0.32510 0.32617 0.32642 0.32871 0.33188 Eigenvalues --- 0.33775 0.33866 0.33884 0.33892 0.33906 Eigenvalues --- 0.33927 0.33938 0.33952 0.33956 0.33965 Eigenvalues --- 0.33967 0.33971 0.33977 0.34041 0.34080 Eigenvalues --- 0.34120 0.34143 0.34153 0.34176 0.34177 Eigenvalues --- 0.34210 0.34226 0.34239 0.34247 0.34253 Eigenvalues --- 0.34266 0.34270 0.34317 0.34326 0.34336 Eigenvalues --- 0.34340 0.34346 0.34366 0.34373 0.34375 Eigenvalues --- 0.34394 0.34407 0.34418 0.34424 0.34427 Eigenvalues --- 0.34434 0.34448 0.34455 0.34474 0.34506 Eigenvalues --- 0.34521 0.34555 0.34574 0.34609 0.34641 Eigenvalues --- 0.34655 0.34659 0.34673 0.34681 0.34732 Eigenvalues --- 0.34758 0.34919 0.35328 0.35469 0.35554 Eigenvalues --- 0.35587 0.35625 0.36045 0.36144 0.36288 Eigenvalues --- 0.36458 0.36977 0.37241 0.37391 0.37625 Eigenvalues --- 0.37839 0.38328 0.38746 0.39376 0.39772 Eigenvalues --- 0.40589 0.41150 0.41624 0.42117 0.42956 Eigenvalues --- 0.43643 0.43921 0.44512 0.44662 0.45004 Eigenvalues --- 0.45239 0.45366 0.45482 0.45609 0.45943 Eigenvalues --- 0.45990 0.46035 0.46080 0.46412 0.47353 Eigenvalues --- 0.47692 0.48047 0.48615 0.48756 0.48861 Eigenvalues --- 0.48917 0.49193 0.49598 0.50226 0.50443 Eigenvalues --- 0.51418 0.51631 0.52038 0.52274 0.52572 Eigenvalues --- 0.53426 0.54304 0.54399 0.56876 0.58515 Eigenvalues --- 0.63325 0.69427 0.76718 0.82127 0.82848 Eigenvalues --- 0.84594 0.88412 0.89600 0.90814 0.91275 Eigenvalues --- 0.91555 0.92298 0.92975 1.28868 1.46327 Eigenvalues --- 4.47744 32.62756 RFO step: Lambda=-1.16670912D-03 EMin= 1.12382079D-03 Quartic linear search produced a step of -0.65364. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.07732397 RMS(Int)= 0.00088391 Iteration 2 RMS(Cart)= 0.00272702 RMS(Int)= 0.00005016 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00005016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005016 ITry= 1 IFail=0 DXMaxC= 5.85D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98551 0.00022 -0.00088 -0.00076 -0.00164 1.98387 R2 2.74491 -0.00054 0.00223 -0.00146 0.00077 2.74568 R3 2.58672 0.00125 0.00352 -0.00216 0.00136 2.58808 R4 2.07121 0.00025 0.00046 -0.00000 0.00046 2.07167 R5 2.91641 0.00133 -0.00109 -0.00047 -0.00156 2.91485 R6 2.91762 0.00019 -0.00121 0.00143 0.00022 2.91784 R7 2.07423 0.00016 0.00031 0.00003 0.00033 2.07456 R8 2.06965 -0.00021 -0.00112 0.00051 -0.00061 2.06904 R9 2.89045 -0.00016 -0.00016 -0.00113 -0.00129 2.88916 R10 2.06168 0.00012 -0.00000 0.00023 0.00023 2.06191 R11 2.06628 0.00023 0.00046 -0.00012 0.00033 2.06661 R12 3.48618 -0.00221 0.00090 -0.00095 -0.00005 3.48612 R13 3.44856 0.00016 0.00050 0.00013 0.00063 3.44920 R14 4.71094 0.00029 -0.00750 0.00247 -0.00503 4.70591 R15 2.06646 -0.00009 -0.00017 -0.00004 -0.00021 2.06625 R16 2.06264 0.00018 0.00028 0.00001 0.00029 2.06293 R17 2.06671 0.00017 0.00026 -0.00007 0.00019 2.06690 R18 2.32426 -0.00012 0.00056 -0.00069 -0.00013 2.32413 R19 2.56798 0.00039 -0.00081 0.00045 -0.00036 2.56762 R20 1.91966 -0.00026 -0.00024 0.00003 -0.00021 1.91945 R21 2.76187 0.00005 0.00003 0.00041 0.00044 2.76231 R22 2.59890 0.00041 -0.00042 0.00060 0.00018 2.59908 R23 2.06914 -0.00019 -0.00027 -0.00007 -0.00034 2.06880 R24 2.92098 0.00013 -0.00150 0.00039 -0.00111 2.91987 R25 2.90859 -0.00037 -0.00093 0.00020 -0.00073 2.90786 R26 2.06831 0.00043 0.00030 0.00039 0.00069 2.06901 R27 2.06821 -0.00027 -0.00017 -0.00051 -0.00068 2.06754 R28 3.46517 -0.00031 -0.00212 0.00013 -0.00198 3.46319 R29 3.61080 -0.00235 -0.00568 -0.00006 -0.00574 3.60505 R30 2.33436 0.00024 -0.00090 0.00071 -0.00019 2.33417 R31 2.54659 0.00009 0.00077 -0.00077 -0.00000 2.54659 R32 1.91233 0.00031 0.00054 -0.00030 0.00024 1.91257 R33 2.74469 0.00151 0.00194 -0.00103 0.00091 2.74560 R34 2.58303 0.00017 0.00021 0.00072 0.00094 2.58397 R35 2.07012 -0.00019 0.00013 -0.00027 -0.00014 2.06999 R36 2.90547 0.00059 -0.00021 0.00015 -0.00005 2.90542 R37 2.91057 0.00118 0.00103 0.00049 0.00151 2.91208 R38 2.06807 -0.00010 -0.00030 0.00008 -0.00022 2.06785 R39 2.06637 -0.00004 0.00008 -0.00011 -0.00002 2.06635 R40 3.47793 0.00062 0.00069 -0.00024 0.00045 3.47837 R41 3.57782 -0.00015 -0.00062 -0.00106 -0.00167 3.57615 R42 2.33685 -0.00226 -0.00078 -0.00058 -0.00135 2.33550 R43 2.56240 -0.00062 0.00007 -0.00031 -0.00023 2.56216 R44 1.93358 -0.00056 -0.00062 -0.00003 -0.00065 1.93293 R45 2.75712 -0.00102 -0.00047 -0.00135 -0.00182 2.75530 R46 2.06790 -0.00011 0.00008 -0.00011 -0.00003 2.06787 R47 2.91225 -0.00039 -0.00011 -0.00001 -0.00012 2.91213 R48 2.92111 -0.00137 -0.00032 -0.00210 -0.00242 2.91868 R49 2.06393 -0.00073 -0.00091 0.00022 -0.00068 2.06325 R50 2.07577 0.00014 0.00027 -0.00025 0.00002 2.07579 R51 2.82845 -0.00125 -0.00068 -0.00002 -0.00071 2.82774 R52 2.62531 -0.00085 -0.00042 -0.00048 -0.00091 2.62440 R53 2.59386 0.00055 0.00037 0.00003 0.00041 2.59427 R54 1.90650 0.00008 0.00008 0.00014 0.00022 1.90672 R55 2.57272 -0.00084 -0.00037 -0.00047 -0.00085 2.57187 R56 2.04037 -0.00011 -0.00013 -0.00015 -0.00028 2.04010 R57 2.49312 0.00020 0.00010 0.00049 0.00059 2.49372 R58 2.60601 -0.00031 0.00021 0.00012 0.00033 2.60634 R59 3.85388 -0.00048 0.00016 -0.00010 0.00006 3.85394 R60 2.03887 0.00008 -0.00005 0.00002 -0.00003 2.03884 R61 2.33253 -0.00094 -0.00044 0.00007 -0.00037 2.33216 R62 2.56786 0.00103 0.00152 -0.00066 0.00086 2.56872 R63 3.81490 0.00049 -0.00003 -0.00078 -0.00078 3.81412 R64 3.85862 0.00029 -0.00095 0.00068 -0.00022 3.85840 R65 3.85048 0.00000 -0.00041 0.00001 -0.00037 3.85011 R66 3.81349 -0.00117 -0.00169 -0.00051 -0.00218 3.81131 R67 2.64094 -0.00060 -0.00124 -0.00238 -0.00363 2.63732 R68 2.63294 0.00141 0.00073 0.00137 0.00209 2.63503 R69 2.06382 -0.00037 -0.00012 -0.00089 -0.00101 2.06282 R70 2.61775 0.00133 0.00102 0.00219 0.00318 2.62093 R71 2.64742 -0.00058 -0.00054 -0.00172 -0.00228 2.64514 R72 2.05042 -0.00004 0.00011 -0.00012 -0.00001 2.05041 R73 2.63869 -0.00024 0.00033 0.00325 0.00354 2.64223 R74 2.63533 -0.00165 0.00005 -0.00128 -0.00126 2.63406 R75 2.05118 -0.00015 0.00016 -0.00060 -0.00044 2.05074 R76 2.64291 0.00135 0.00086 0.00095 0.00180 2.64471 R77 2.62535 0.00024 -0.00064 -0.00119 -0.00183 2.62352 R78 2.05027 -0.00001 -0.00003 -0.00006 -0.00009 2.05018 R79 2.58608 0.00047 0.00109 0.00201 0.00312 2.58920 R80 2.60045 -0.00013 -0.00135 -0.00206 -0.00341 2.59704 R81 2.77139 0.00204 0.00032 -0.00083 -0.00051 2.77088 R82 2.58506 -0.00047 -0.00012 -0.00060 -0.00074 2.58432 R83 2.83853 0.00085 0.00101 -0.00080 0.00021 2.83873 R84 2.75705 -0.00006 0.00056 0.00094 0.00149 2.75854 R85 2.83365 -0.00003 -0.00008 -0.00002 -0.00010 2.83354 R86 2.07037 -0.00014 0.00005 0.00016 0.00021 2.07058 R87 2.07917 -0.00002 -0.00008 -0.00047 -0.00055 2.07862 R88 2.06176 -0.00001 -0.00001 0.00040 0.00040 2.06216 R89 2.92489 0.00013 0.00063 0.00005 0.00068 2.92558 R90 2.06872 0.00001 -0.00003 -0.00008 -0.00011 2.06860 R91 2.07164 -0.00004 -0.00007 0.00010 0.00003 2.07168 R92 2.93676 0.00062 -0.00135 -0.00135 -0.00269 2.93406 R93 2.07570 0.00027 0.00059 -0.00028 0.00030 2.07600 R94 2.06790 0.00001 -0.00001 0.00035 0.00034 2.06824 R95 2.36250 -0.00120 -0.00067 0.00031 -0.00035 2.36215 R96 2.41825 -0.00155 -0.00044 -0.00106 -0.00150 2.41675 R97 2.58945 -0.00046 -0.00045 0.00157 0.00113 2.59058 R98 2.59167 -0.00089 -0.00006 -0.00215 -0.00220 2.58947 R99 2.72876 0.00224 0.00145 0.00037 0.00182 2.73058 R100 2.61218 -0.00009 -0.00089 -0.00089 -0.00180 2.61038 R101 2.83992 -0.00022 -0.00053 -0.00014 -0.00067 2.83926 R102 2.75434 -0.00136 0.00077 0.00205 0.00281 2.75715 R103 2.82091 0.00105 0.00244 -0.00012 0.00232 2.82323 R104 2.07137 -0.00005 0.00014 -0.00020 -0.00006 2.07131 R105 2.07823 -0.00008 -0.00014 -0.00010 -0.00024 2.07799 R106 2.06688 -0.00001 -0.00023 0.00010 -0.00013 2.06675 R107 2.90002 0.00023 0.00018 0.00028 0.00046 2.90048 R108 2.06375 0.00000 0.00019 -0.00025 -0.00007 2.06368 R109 2.06568 0.00010 0.00015 0.00013 0.00028 2.06596 R110 2.07033 -0.00002 -0.00018 0.00014 -0.00004 2.07029 R111 2.07321 -0.00019 -0.00024 -0.00024 -0.00048 2.07274 R112 2.59757 -0.00078 -0.00012 0.00073 0.00061 2.59818 R113 2.58104 0.00075 0.00024 -0.00135 -0.00110 2.57994 R114 2.73480 -0.00045 0.00047 0.00254 0.00299 2.73778 R115 2.60518 -0.00065 -0.00000 -0.00076 -0.00078 2.60440 R116 2.84048 -0.00022 -0.00076 0.00008 -0.00068 2.83980 R117 2.75773 0.00079 0.00050 0.00063 0.00115 2.75888 R118 2.82965 -0.00023 0.00047 0.00155 0.00201 2.83167 R119 2.07705 -0.00020 -0.00006 -0.00028 -0.00034 2.07671 R120 2.07796 0.00001 -0.00014 0.00001 -0.00013 2.07783 R121 2.06560 -0.00013 -0.00033 -0.00017 -0.00050 2.06510 R122 2.90304 -0.00019 -0.00031 0.00015 -0.00016 2.90288 R123 2.06198 0.00020 0.00013 0.00033 0.00045 2.06243 R124 2.06620 0.00000 0.00003 -0.00007 -0.00005 2.06615 R125 2.07023 -0.00000 0.00001 0.00001 0.00002 2.07025 R126 2.07325 -0.00021 -0.00036 -0.00016 -0.00052 2.07273 R127 2.58415 0.00114 0.00188 0.00364 0.00554 2.58969 R128 2.59242 -0.00114 -0.00147 -0.00353 -0.00500 2.58742 R129 2.75784 0.00079 0.00035 -0.00043 -0.00009 2.75775 R130 2.58270 0.00108 -0.00023 0.00077 0.00054 2.58323 R131 2.83496 -0.00017 -0.00069 0.00015 -0.00054 2.83442 R132 2.77439 -0.00179 -0.00060 -0.00062 -0.00122 2.77316 R133 2.83398 -0.00072 -0.00127 -0.00093 -0.00221 2.83177 R134 2.07858 -0.00015 -0.00020 -0.00026 -0.00045 2.07813 R135 2.07744 -0.00004 -0.00004 -0.00015 -0.00019 2.07726 R136 2.06797 -0.00010 -0.00001 -0.00020 -0.00020 2.06777 R137 2.93404 -0.00034 0.00075 0.00002 0.00077 2.93481 R138 2.07551 -0.00006 -0.00012 -0.00040 -0.00052 2.07499 R139 2.07563 -0.00008 -0.00018 -0.00023 -0.00041 2.07522 R140 2.97120 0.00025 -0.00066 0.00508 0.00442 2.97561 R141 2.07204 0.00044 -0.00031 0.00010 -0.00021 2.07183 R142 2.07450 -0.00038 0.00064 -0.00049 0.00015 2.07465 R143 2.36640 0.00026 -0.00055 -0.00048 -0.00102 2.36538 R144 2.39408 -0.00066 0.00059 -0.00260 -0.00201 2.39207 R145 2.33188 -0.00027 -0.00135 0.00060 -0.00074 2.33114 R146 2.87404 -0.00018 0.00057 0.00002 0.00059 2.87463 R147 2.07309 -0.00031 0.00112 -0.00147 -0.00036 2.07273 R148 2.06600 0.00019 -0.00022 0.00064 0.00043 2.06643 R149 2.07608 0.00080 -0.00173 0.00192 0.00019 2.07627 R150 1.90984 -0.00008 0.00011 -0.00035 -0.00024 1.90960 R151 1.90538 -0.00001 -0.00013 0.00017 0.00004 1.90542 R152 2.31194 0.00056 0.00038 -0.00008 0.00030 2.31224 R153 2.87910 0.00007 -0.00011 -0.00046 -0.00057 2.87854 R154 2.06768 0.00001 0.00009 -0.00006 0.00003 2.06771 R155 2.06803 0.00002 0.00001 -0.00006 -0.00005 2.06798 R156 2.06963 -0.00005 -0.00018 0.00007 -0.00011 2.06952 R157 1.93465 -0.00025 -0.00092 0.00018 -0.00074 1.93391 R158 1.90767 -0.00001 -0.00023 0.00020 -0.00003 1.90764 R159 2.32441 -0.00026 0.00011 -0.00044 -0.00033 2.32408 R160 2.86842 0.00093 0.00063 -0.00047 0.00016 2.86859 R161 2.06718 0.00102 0.00000 0.00024 0.00024 2.06742 R162 2.07403 -0.00021 0.00010 -0.00029 -0.00019 2.07385 R163 2.06189 0.00015 0.00015 0.00004 0.00019 2.06208 R164 1.92936 -0.00047 0.00047 -0.00098 -0.00051 1.92885 R165 1.91433 0.00013 0.00052 -0.00031 0.00021 1.91454 A1 2.06762 0.00178 -0.00457 0.00273 -0.00106 2.06656 A2 2.09470 0.00162 -0.00585 0.00318 -0.00191 2.09279 A3 2.10369 -0.00346 -0.00270 0.00081 -0.00112 2.10257 A4 1.90987 -0.00170 -0.00341 0.00097 -0.00244 1.90743 A5 1.93507 0.00370 -0.00046 -0.00450 -0.00496 1.93010 A6 1.98469 -0.00033 0.00015 0.00447 0.00463 1.98933 A7 1.92502 -0.00072 0.00164 -0.00138 0.00025 1.92527 A8 1.82875 0.00069 -0.00163 0.00086 -0.00077 1.82798 A9 1.87742 -0.00186 0.00380 -0.00022 0.00359 1.88101 A10 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2.08316 0.00016 0.04786 -0.07096 -0.02311 2.06006 D426 -2.16485 0.00071 0.04844 -0.07043 -0.02200 -2.18684 D427 -2.07637 -0.00065 0.04005 -0.06897 -0.02893 -2.10530 D428 0.06399 0.00006 0.04924 -0.07285 -0.02361 0.04038 D429 2.09916 0.00060 0.04981 -0.07232 -0.02250 2.07666 D430 2.98829 -0.00366 -0.07697 0.02026 -0.05670 2.93159 D431 -0.25712 0.00306 -0.03622 0.02600 -0.01021 -0.26734 D432 0.81645 -0.00319 -0.08224 0.02397 -0.05827 0.75818 D433 -2.42896 0.00354 -0.04149 0.02970 -0.01179 -2.44075 D434 -1.15407 -0.00366 -0.08494 0.02502 -0.05994 -1.21401 D435 1.88371 0.00306 -0.04419 0.03075 -0.01345 1.87025 D436 -2.27952 -0.00042 0.11403 -0.10678 0.00725 -2.27227 D437 -0.16437 -0.00046 0.10469 -0.09922 0.00546 -0.15891 D438 1.95733 -0.00046 0.11028 -0.10541 0.00486 1.96220 D439 0.80399 0.00045 0.11308 -0.06537 0.04773 0.85172 D440 2.91914 0.00041 0.10375 -0.05781 0.04594 2.96507 D441 -1.24235 0.00041 0.10933 -0.06400 0.04534 -1.19701 D442 -2.20092 0.00017 0.01095 -0.00578 0.00517 -2.19575 D443 -0.07553 0.00017 0.01105 -0.00586 0.00519 -0.07034 D444 2.04625 0.00017 0.01101 -0.00587 0.00514 2.05139 D445 0.92457 -0.00026 0.00763 -0.01380 -0.00617 0.91840 D446 3.04996 -0.00026 0.00774 -0.01388 -0.00615 3.04381 D447 -1.11145 -0.00026 0.00769 -0.01388 -0.00620 -1.11765 D448 -0.96127 0.00022 0.04046 -0.03484 0.00562 -0.95565 D449 1.14225 -0.00008 0.04084 -0.03727 0.00357 1.14582 D450 -3.05689 0.00003 0.03697 -0.03437 0.00260 -3.05429 D451 2.18286 -0.00024 0.04010 -0.03771 0.00239 2.18525 D452 -1.99681 -0.00054 0.04049 -0.04014 0.00035 -1.99646 D453 0.08724 -0.00043 0.03662 -0.03724 -0.00063 0.08661 Item Value Threshold Converged? Maximum Force 0.005515 0.002500 NO RMS Force 0.001076 0.001667 YES Maximum Displacement 0.585303 0.010000 NO RMS Displacement 0.078433 0.006667 NO Predicted change in Energy=-9.499635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 14:14:29 2025, MaxMem= 4026531840 cpu: 7.2 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.662892 -1.641943 2.319983 2 1 0 16.376719 -1.961964 1.619875 3 6 0 15.023981 -0.353074 2.115825 4 1 0 15.036375 0.210241 3.056224 5 6 0 15.745281 0.440260 1.006967 6 1 0 15.906032 -0.232281 0.154305 7 1 0 15.085244 1.249431 0.677755 8 6 0 17.126066 0.981810 1.377938 9 1 0 17.767882 0.169439 1.722412 10 1 0 17.602789 1.424952 0.499116 11 16 0 17.176604 2.239115 2.726950 12 6 0 16.074592 3.513173 2.024219 13 1 0 15.042767 3.151913 2.004902 14 1 0 16.147699 4.384371 2.677963 15 1 0 16.402112 3.794430 1.019266 16 6 0 13.530909 -0.446341 1.733534 17 8 0 12.800391 0.543067 1.730708 18 7 0 21.319227 10.687051 0.003735 19 1 0 21.105055 10.615745 -0.986593 20 6 0 21.099117 9.446707 0.745235 21 1 0 20.110856 9.446382 1.216237 22 6 0 21.223233 8.246471 -0.219882 23 1 0 22.233603 8.218839 -0.640752 24 1 0 21.063412 7.312979 0.327920 25 16 0 20.052965 8.276370 -1.629899 26 6 0 22.106634 9.241931 1.890136 27 8 0 21.747449 8.642992 2.908937 28 7 0 21.387415 9.420746 6.149351 29 1 0 20.440708 9.391974 5.792642 30 6 0 21.812471 8.349790 7.034408 31 1 0 22.051534 8.756966 8.022809 32 6 0 20.728541 7.265307 7.147702 33 1 0 20.564908 6.791347 6.175080 34 1 0 21.075717 6.500771 7.848143 35 16 0 19.118100 7.962677 7.702902 36 6 0 23.119851 7.693660 6.549694 37 8 0 23.986735 7.334335 7.353950 38 7 0 23.224565 7.513735 5.209933 39 1 0 22.569180 7.971742 4.572006 40 6 0 24.450752 6.980709 4.628348 41 1 0 24.851130 6.262483 5.350341 42 6 0 24.202989 6.295739 3.270330 43 1 0 23.861990 7.046388 2.554563 44 1 0 25.173189 5.943604 2.894394 45 6 0 23.210389 5.176334 3.298821 46 7 0 23.527855 3.867964 3.639515 47 1 0 24.439308 3.518854 3.895339 48 6 0 22.397689 3.115599 3.545061 49 1 0 22.354884 2.055511 3.744707 50 7 0 21.377538 3.863968 3.170059 51 6 0 21.867628 5.143802 3.014933 52 1 0 21.223693 5.960533 2.727983 53 6 0 25.435818 8.164081 4.506879 54 8 0 25.597228 8.806101 3.465330 55 26 0 19.477851 3.176508 2.891120 56 6 0 20.385826 -0.034469 3.691553 57 6 0 20.187455 2.550573 -0.384397 58 6 0 18.495474 6.368993 2.075959 59 6 0 18.892450 3.830517 6.183843 60 7 0 20.176575 1.585973 1.863651 61 6 0 20.417074 0.325333 2.343486 62 6 0 20.737992 -0.602588 1.254465 63 6 0 20.752186 0.150235 0.112847 64 6 0 20.381986 1.506103 0.507141 65 6 0 21.007192 -0.286984 -1.298589 66 6 0 20.824030 -2.095134 1.401049 67 6 0 19.413359 -2.729809 1.463953 68 6 0 18.586526 -2.571076 0.159408 69 8 0 19.196304 -2.677112 -0.926602 70 8 0 17.329234 -2.384937 0.301274 71 7 0 19.332562 4.257778 1.165260 72 6 0 19.693045 3.825336 -0.084678 73 6 0 19.486622 4.863602 -1.068195 74 6 0 18.988800 5.954080 -0.381782 75 6 0 18.913375 5.554191 1.019341 76 6 0 19.784403 4.724268 -2.534255 77 6 0 18.585995 7.292653 -0.909022 78 6 0 17.519427 7.265996 -2.012447 79 7 0 18.767642 4.777737 3.931617 80 6 0 18.446594 6.014106 3.423024 81 6 0 18.078007 6.925208 4.487438 82 6 0 18.176271 6.208301 5.660378 83 6 0 18.622326 4.869539 5.286000 84 6 0 17.739284 8.373899 4.275681 85 6 0 17.918739 6.642096 7.071358 86 6 0 16.504165 7.179018 7.336716 87 7 0 19.629757 2.115309 4.599481 88 6 0 19.355773 2.560961 5.866104 89 6 0 19.608130 1.511591 6.848354 90 6 0 20.035712 0.415554 6.152269 91 6 0 20.033038 0.814413 4.740020 92 6 0 19.399372 1.656448 8.326583 93 6 0 20.427662 -0.944226 6.645120 94 6 0 19.437565 -2.081205 6.272434 95 6 0 20.036162 -3.175300 5.311140 96 8 0 19.333895 -4.205238 5.197924 97 8 0 21.111843 -2.877201 4.714171 98 1 0 19.971084 2.496817 8.746423 99 1 0 18.343048 1.833149 8.574127 100 1 0 19.709401 0.749524 8.854483 101 1 0 18.515146 8.869640 3.675711 102 1 0 16.789020 8.504742 3.738220 103 1 0 17.664217 8.914097 5.222664 104 1 0 20.696234 4.138536 -2.698240 105 1 0 18.976272 4.207349 -3.071745 106 1 0 19.934485 5.698973 -3.007077 107 1 0 20.071933 -0.386429 -1.860697 108 1 0 21.663255 0.421576 -1.825303 109 1 0 21.463801 -1.277885 -1.319641 110 1 0 19.056346 -2.584179 7.168930 111 1 0 18.552255 -1.670172 5.769871 112 1 0 16.279965 8.061621 6.731584 113 1 0 15.775057 6.401441 7.083820 114 1 0 16.375079 7.442685 8.393541 115 1 0 17.856368 6.710109 -2.891464 116 1 0 16.622162 6.769509 -1.626900 117 1 0 17.246807 8.281025 -2.326235 118 1 0 19.534330 -3.801319 1.673931 119 1 0 18.862164 -2.320056 2.316093 120 1 0 21.383549 -1.238750 6.192105 121 1 0 20.574813 -0.903977 7.732632 122 1 0 21.345810 -2.520704 0.537966 123 1 0 21.362851 -2.376201 2.313470 124 1 0 18.723662 4.021528 7.238381 125 1 0 18.191218 7.383354 1.838955 126 1 0 20.395981 2.338655 -1.427901 127 1 0 20.656941 -1.058598 3.954683 128 1 0 18.073136 5.792416 7.738700 129 1 0 18.207233 7.913638 -0.094471 130 6 0 15.537758 -2.297387 3.515979 131 8 0 14.819936 -1.882984 4.429618 132 6 0 16.335070 -3.588781 3.618967 133 1 0 15.665091 -4.378734 3.979753 134 1 0 16.766412 -3.881773 2.657791 135 1 0 17.151343 -3.505256 4.349646 136 7 0 13.114327 -1.678587 1.340888 137 1 0 13.745933 -2.461178 1.439749 138 1 0 12.136702 -1.822879 1.140628 139 6 0 21.073517 11.903960 0.595697 140 8 0 20.917362 12.033262 1.802367 141 6 0 21.045151 13.096568 -0.351503 142 1 0 21.748813 13.851978 0.011058 143 1 0 21.295082 12.841113 -1.385830 144 1 0 20.045318 13.542718 -0.326526 145 7 0 23.371269 9.641828 1.651811 146 1 0 24.127006 9.427168 2.307627 147 1 0 23.577379 10.163416 0.812461 148 6 0 22.143710 10.550654 6.004276 149 8 0 23.261673 10.642885 6.508444 150 6 0 21.504535 11.658331 5.186470 151 1 0 21.194743 11.309269 4.196981 152 1 0 20.618671 12.050384 5.702123 153 1 0 22.228356 12.465706 5.064153 154 7 0 26.066577 8.465690 5.672595 155 1 0 25.639983 8.102525 6.525801 156 1 0 26.471633 9.392871 5.724576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332418 0.0150952 0.0136308 Leave Link 202 at Tue Apr 1 14:14:29 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18795.1856984841 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 14:14:29 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75405 LenP2D= 219184. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.34D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1332 1329 1331 1331 1332 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 14:14:33 2025, MaxMem= 4026531840 cpu: 62.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 14:14:33 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.000005 -0.006655 -0.016178 Rot= 1.000000 -0.000474 0.000050 -0.000194 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001969 0.045875 -0.009269 Rot= 1.000000 -0.000153 -0.000005 0.000581 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.46D-01 Max alpha theta= 4.572 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 14:14:36 2025, MaxMem= 4026531840 cpu: 56.8 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86390890513 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86390890513 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-03 BMatP= 7.97D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.863 Goal= None Shift= 0.000 GapD= 85.863 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.30D-04 MaxDP=1.41D-02 OVMax= 2.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -5072.87787837905 Delta-E= -0.013969473919 Rises=F Damp=F DIIS: error= 7.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87787837905 IErMin= 2 ErrMin= 7.92D-04 ErrMax= 7.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-04 BMatP= 7.97D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.92D-03 Coeff-Com: -0.597D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D-02 0.101D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=7.71D-03 DE=-1.40D-02 OVMax= 1.69D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.82D-05 CP: 1.00D+00 1.02D+00 E= -5072.87678656671 Delta-E= 0.001091812333 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87787837905 IErMin= 2 ErrMin= 7.92D-04 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 3.82D-04 IDIUse=3 WtCom= 1.87D-01 WtEn= 8.13D-01 Coeff-Com: -0.483D-01 0.719D+00 0.329D+00 Coeff-En: 0.000D+00 0.756D+00 0.244D+00 Coeff: -0.906D-02 0.749D+00 0.260D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=4.48D-03 DE= 1.09D-03 OVMax= 1.31D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.57D-06 CP: 1.00D+00 1.06D+00 4.22D-01 E= -5072.87828090269 Delta-E= -0.001494335971 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87828090269 IErMin= 4 ErrMin= 3.02D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 3.82D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: -0.280D-01 0.349D+00 0.931D-01 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.279D-01 0.348D+00 0.928D-01 0.588D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=1.19D-03 DE=-1.49D-03 OVMax= 2.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.45D-06 CP: 1.00D+00 1.07D+00 3.91D-01 5.92D-01 E= -5072.87829246137 Delta-E= -0.000011558681 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87829246137 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 4.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.116D-01 0.125D+00 0.342D-02 0.487D+00 0.397D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.410D+00 0.590D+00 Coeff: -0.116D-01 0.125D+00 0.342D-02 0.486D+00 0.397D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=3.93D-04 DE=-1.16D-05 OVMax= 2.76D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.07D+00 3.65D-01 8.09D-01 4.30D-01 E= -5072.87831485753 Delta-E= -0.000022396165 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87831485753 IErMin= 6 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 2.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-02 0.417D-01-0.108D-01 0.273D+00 0.298D+00 0.403D+00 Coeff: -0.452D-02 0.417D-01-0.108D-01 0.273D+00 0.298D+00 0.403D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=3.37D-04 DE=-2.24D-05 OVMax= 6.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.07D+00 3.67D-01 8.21D-01 5.01D-01 CP: 6.61D-01 E= -5072.87831595348 Delta-E= -0.000001095945 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87831595348 IErMin= 6 ErrMin= 5.50D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.752D-02-0.111D-01 0.135D+00 0.185D+00 0.392D+00 Coeff-Com: 0.293D+00 Coeff: -0.136D-02 0.752D-02-0.111D-01 0.135D+00 0.185D+00 0.392D+00 Coeff: 0.293D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.49D-04 DE=-1.10D-06 OVMax= 4.75D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.07D+00 3.71D-01 8.20D-01 5.44D-01 CP: 7.24D-01 4.53D-01 E= -5072.87831722517 Delta-E= -0.000001271692 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87831722517 IErMin= 8 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.863D-02-0.560D-02 0.177D-01 0.512D-01 0.180D+00 Coeff-Com: 0.235D+00 0.530D+00 Coeff: 0.423D-03-0.863D-02-0.560D-02 0.177D-01 0.512D-01 0.180D+00 Coeff: 0.235D+00 0.530D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=8.69D-05 DE=-1.27D-06 OVMax= 2.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 1.07D+00 3.71D-01 8.32D-01 5.46D-01 CP: 7.86D-01 5.73D-01 8.93D-01 E= -5072.87831741732 Delta-E= -0.000000192151 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87831741732 IErMin= 9 ErrMin= 4.22D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.670D-02-0.188D-02-0.906D-02 0.504D-02 0.550D-01 Coeff-Com: 0.105D+00 0.335D+00 0.517D+00 Coeff: 0.463D-03-0.670D-02-0.188D-02-0.906D-02 0.504D-02 0.550D-01 Coeff: 0.105D+00 0.335D+00 0.517D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=6.15D-05 DE=-1.92D-07 OVMax= 1.57D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.07D+00 3.71D-01 8.33D-01 5.54D-01 CP: 8.07D-01 6.44D-01 1.13D+00 1.01D+00 E= -5072.87831748084 Delta-E= -0.000000063519 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87831748084 IErMin=10 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.135D-02 0.924D-03-0.140D-01-0.176D-01-0.328D-01 Coeff-Com: -0.199D-01 0.306D-01 0.372D+00 0.682D+00 Coeff: 0.167D-03-0.135D-02 0.924D-03-0.140D-01-0.176D-01-0.328D-01 Coeff: -0.199D-01 0.306D-01 0.372D+00 0.682D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=7.77D-05 DE=-6.35D-08 OVMax= 1.96D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.07D+00 3.72D-01 8.35D-01 5.58D-01 CP: 8.44D-01 6.97D-01 1.34D+00 1.51D+00 1.04D+00 E= -5072.87831753174 Delta-E= -0.000000050903 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87831753174 IErMin=11 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 9.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.334D-02 0.205D-02-0.598D-02-0.189D-01-0.654D-01 Coeff-Com: -0.879D-01-0.197D+00-0.199D-01 0.611D+00 0.779D+00 Coeff: -0.156D-03 0.334D-02 0.205D-02-0.598D-02-0.189D-01-0.654D-01 Coeff: -0.879D-01-0.197D+00-0.199D-01 0.611D+00 0.779D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=9.52D-05 DE=-5.09D-08 OVMax= 2.38D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.92D-08 CP: 1.00D+00 1.07D+00 3.72D-01 8.38D-01 5.64D-01 CP: 8.80D-01 7.73D-01 1.62D+00 1.97D+00 1.79D+00 CP: 8.89D-01 E= -5072.87831757004 Delta-E= -0.000000038301 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87831757004 IErMin=12 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.369D-02 0.143D-02 0.120D-02-0.853D-02-0.433D-01 Coeff-Com: -0.694D-01-0.192D+00-0.189D+00 0.222D+00 0.689D+00 0.585D+00 Coeff: -0.221D-03 0.369D-02 0.143D-02 0.120D-02-0.853D-02-0.433D-01 Coeff: -0.694D-01-0.192D+00-0.189D+00 0.222D+00 0.689D+00 0.585D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=6.18D-05 DE=-3.83D-08 OVMax= 1.54D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.07D+00 3.72D-01 8.40D-01 5.67D-01 CP: 8.98D-01 8.18D-01 1.81D+00 2.30D+00 2.09D+00 CP: 1.45D+00 7.31D-01 E= -5072.87831758446 Delta-E= -0.000000014414 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87831758446 IErMin=13 ErrMin= 5.14D-07 ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-10 BMatP= 3.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.163D-02 0.383D-03 0.276D-02-0.949D-04-0.102D-01 Coeff-Com: -0.219D-01-0.762D-01-0.130D+00-0.430D-01 0.250D+00 0.433D+00 Coeff-Com: 0.594D+00 Coeff: -0.113D-03 0.163D-02 0.383D-03 0.276D-02-0.949D-04-0.102D-01 Coeff: -0.219D-01-0.762D-01-0.130D+00-0.430D-01 0.250D+00 0.433D+00 Coeff: 0.594D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=2.73D-05 DE=-1.44D-08 OVMax= 6.70D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.07D+00 3.72D-01 8.41D-01 5.69D-01 CP: 9.07D-01 8.35D-01 1.88D+00 2.44D+00 2.28D+00 CP: 1.56D+00 1.02D+00 7.12D-01 E= -5072.87831758806 Delta-E= -0.000000003609 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87831758806 IErMin=14 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 7.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-04 0.230D-03-0.884D-04 0.172D-02 0.206D-02 0.334D-02 Coeff-Com: 0.111D-02-0.876D-02-0.462D-01-0.841D-01 0.120D-01 0.166D+00 Coeff-Com: 0.421D+00 0.532D+00 Coeff: -0.259D-04 0.230D-03-0.884D-04 0.172D-02 0.206D-02 0.334D-02 Coeff: 0.111D-02-0.876D-02-0.462D-01-0.841D-01 0.120D-01 0.166D+00 Coeff: 0.421D+00 0.532D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=8.34D-06 DE=-3.61D-09 OVMax= 2.01D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 9.84D-09 CP: 1.00D+00 1.07D+00 3.72D-01 8.41D-01 5.69D-01 CP: 9.10D-01 8.42D-01 1.90D+00 2.48D+00 2.33D+00 CP: 1.62D+00 1.06D+00 8.97D-01 6.32D-01 E= -5072.87831758636 Delta-E= 0.000000001703 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87831758806 IErMin=15 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-05-0.158D-03-0.129D-03 0.590D-03 0.137D-02 0.427D-02 Coeff-Com: 0.496D-02 0.892D-02-0.542D-02-0.491D-01-0.404D-01 0.278D-01 Coeff-Com: 0.171D+00 0.362D+00 0.515D+00 Coeff: 0.377D-05-0.158D-03-0.129D-03 0.590D-03 0.137D-02 0.427D-02 Coeff: 0.496D-02 0.892D-02-0.542D-02-0.491D-01-0.404D-01 0.278D-01 Coeff: 0.171D+00 0.362D+00 0.515D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=2.08D-06 DE= 1.70D-09 OVMax= 4.71D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.41D-09 CP: 1.00D+00 1.07D+00 3.72D-01 8.41D-01 5.69D-01 CP: 9.10D-01 8.43D-01 1.90D+00 2.49D+00 2.35D+00 CP: 1.64D+00 1.08D+00 9.09D-01 7.44D-01 6.22D-01 E= -5072.87831758629 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 2.72D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.87831758806 IErMin=16 ErrMin= 2.72D-08 ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-05-0.102D-03-0.587D-04 0.150D-03 0.509D-03 0.188D-02 Coeff-Com: 0.235D-02 0.517D-02 0.161D-02-0.173D-01-0.210D-01-0.146D-02 Coeff-Com: 0.475D-01 0.133D+00 0.260D+00 0.588D+00 Coeff: 0.436D-05-0.102D-03-0.587D-04 0.150D-03 0.509D-03 0.188D-02 Coeff: 0.235D-02 0.517D-02 0.161D-02-0.173D-01-0.210D-01-0.146D-02 Coeff: 0.475D-01 0.133D+00 0.260D+00 0.588D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.01D-09 MaxDP=3.65D-07 DE= 7.64D-11 OVMax= 7.80D-07 SCF Done: E(RB3LYP) = -5072.87831759 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0158 KE= 4.994067856319D+03 PE=-4.957496391336D+04 EE= 2.071283204097D+04 Leave Link 502 at Tue Apr 1 14:21:00 2025, MaxMem= 4026531840 cpu: 6903.7 elap: 384.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 14:21:00 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75405 LenP2D= 219184. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 14:21:01 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 14:21:01 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 14:22:21 2025, MaxMem= 4026531840 cpu: 1426.5 elap: 79.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.07019137D+01 5.39078727D-01-1.31208187D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000155333 0.000366644 0.000919967 2 1 -0.000633217 -0.000800500 -0.000655674 3 6 -0.000221593 -0.000037914 0.000202217 4 1 -0.000186613 0.000064748 0.000052484 5 6 -0.000086866 -0.000013906 -0.000170934 6 1 0.000017043 -0.000110524 -0.000067913 7 1 0.000107147 -0.000070085 0.000096668 8 6 0.000286316 0.000105341 0.000342114 9 1 0.000098265 0.000018481 -0.000213601 10 1 -0.000091206 -0.000091303 -0.000019064 11 16 -0.000424337 0.000606734 -0.000059843 12 6 -0.000016494 -0.000255575 -0.000055384 13 1 0.000041709 -0.000000542 -0.000097358 14 1 -0.000005357 0.000139953 -0.000006567 15 1 -0.000037548 0.000091409 -0.000106972 16 6 0.000681441 0.000641689 0.000138768 17 8 -0.000129932 -0.000023508 0.000183242 18 7 -0.000395866 0.000329510 -0.000128673 19 1 0.000191753 -0.000035440 -0.000046940 20 6 0.000094462 -0.000725005 0.000131760 21 1 0.000183176 0.000154622 0.000119920 22 6 -0.000540317 0.000328740 0.000132210 23 1 0.000042389 -0.000022138 -0.000301348 24 1 -0.000107616 0.000135118 0.000115907 25 16 -0.000043656 -0.000349266 0.000405562 26 6 -0.001305614 -0.001034320 0.001274342 27 8 0.000337920 0.000996944 -0.000637010 28 7 0.000253880 0.000167022 -0.000147841 29 1 -0.000272471 -0.000025127 0.000156748 30 6 -0.000339861 -0.000621945 0.000231226 31 1 0.000070009 -0.000102980 -0.000058080 32 6 -0.000419134 0.000012306 -0.000097213 33 1 -0.000072685 -0.000029216 0.000025186 34 1 -0.000010312 -0.000024437 0.000032220 35 16 -0.000325190 -0.000092636 0.000031321 36 6 -0.000036856 0.002114068 -0.000696050 37 8 -0.000462630 -0.001016314 0.000470267 38 7 -0.000679467 -0.000308126 0.000332387 39 1 0.000404228 -0.000237281 0.000202343 40 6 0.000804381 -0.000651905 -0.000543800 41 1 0.000104257 -0.000099900 -0.000023390 42 6 -0.000242662 0.000027030 -0.000087308 43 1 0.000096365 -0.000241811 0.000331386 44 1 0.000083393 -0.000063320 0.000184693 45 6 0.000156952 -0.000016815 -0.000313011 46 7 0.000188584 0.000126100 0.000093838 47 1 -0.000038997 -0.000001112 -0.000013623 48 6 -0.000199315 -0.000132718 -0.000025114 49 1 -0.000003513 -0.000021295 -0.000065894 50 7 0.000154131 -0.000082530 -0.000253267 51 6 -0.000332721 -0.000106553 0.000202800 52 1 0.000048912 -0.000019286 -0.000092630 53 6 -0.001112570 0.001984296 0.000215869 54 8 0.000210760 -0.000469047 -0.000792228 55 26 0.000033887 -0.000712961 0.000594887 56 6 -0.000546755 0.001063892 -0.000398371 57 6 0.000203967 -0.000358019 0.000080419 58 6 0.000251654 -0.000259417 -0.001204841 59 6 0.000025728 0.000108537 -0.000181535 60 7 0.000077556 0.000466574 -0.000524600 61 6 0.000057120 0.000081452 0.000395873 62 6 -0.000132300 0.000011144 -0.000233200 63 6 0.000426673 0.000230443 -0.000216981 64 6 -0.000280457 0.000075848 0.000229205 65 6 0.000121896 0.000143941 -0.000136372 66 6 0.000164115 -0.000218211 -0.000061775 67 6 0.000123995 0.000888834 -0.000181779 68 6 0.000103399 -0.001551039 -0.000604177 69 8 -0.000068744 0.000099624 0.000247388 70 8 -0.000383824 0.000678579 -0.000252076 71 7 0.000278598 -0.000119009 -0.000560115 72 6 -0.000059221 -0.000031805 0.000198128 73 6 0.000220360 0.000299646 0.000105639 74 6 -0.000171188 -0.000405791 0.000246158 75 6 -0.000404271 0.000497351 0.000538142 76 6 0.000131650 -0.000089956 0.000001395 77 6 0.000755703 0.000761670 -0.000501946 78 6 -0.000333715 -0.000109935 0.000016518 79 7 -0.000067894 0.000336480 -0.000433068 80 6 -0.000105543 0.000084083 0.000962502 81 6 0.000387817 0.000093081 -0.000681806 82 6 -0.000248153 -0.000562117 0.000143958 83 6 -0.000062424 0.000130550 0.000679397 84 6 0.000052716 -0.000175410 -0.000072819 85 6 0.000346825 0.000147115 0.000197374 86 6 0.000002556 -0.000040555 -0.000021480 87 7 -0.000117891 0.000493590 0.000749929 88 6 -0.000503666 -0.000246792 -0.000158101 89 6 0.000395107 -0.000086135 -0.000023176 90 6 0.000076880 0.000465631 -0.000991122 91 6 0.000484594 0.000299521 -0.000225825 92 6 0.000000235 0.000034470 -0.000058123 93 6 -0.000101964 -0.000912660 0.000208843 94 6 0.000889894 -0.000697507 0.000419537 95 6 -0.004783728 0.001037730 -0.002311813 96 8 0.001271277 -0.000364878 0.001164716 97 8 0.002334731 -0.001582301 0.002169044 98 1 0.000015736 0.000006382 -0.000019460 99 1 -0.000015181 0.000026548 0.000009564 100 1 0.000000765 -0.000054545 0.000048647 101 1 -0.000111171 0.000055689 0.000012152 102 1 -0.000074044 -0.000009901 0.000051259 103 1 -0.000005568 0.000074706 0.000105500 104 1 -0.000072633 -0.000053404 -0.000011862 105 1 -0.000071552 0.000046964 0.000021331 106 1 0.000021732 0.000023391 -0.000025724 107 1 0.000097008 -0.000123528 0.000191442 108 1 0.000118201 0.000158396 -0.000065582 109 1 -0.000046928 0.000093131 0.000004806 110 1 0.000346327 -0.000170926 0.000238282 111 1 0.000140978 -0.000119763 0.000073518 112 1 0.000005290 0.000055601 -0.000068494 113 1 0.000063436 0.000001276 -0.000044671 114 1 0.000012663 0.000014600 -0.000015108 115 1 0.000047452 -0.000008811 0.000013555 116 1 0.000100296 0.000016719 0.000038733 117 1 -0.000005529 0.000036533 -0.000026079 118 1 -0.000162149 -0.000041218 0.000007889 119 1 0.000195767 -0.000154664 -0.000022753 120 1 0.000236957 0.000420768 0.000168626 121 1 -0.000231099 0.000242228 0.000022804 122 1 0.000032800 0.000111431 -0.000226746 123 1 -0.000398308 0.000048684 -0.000105483 124 1 -0.000087371 -0.000019720 0.000038302 125 1 -0.000064073 0.000103493 -0.000064331 126 1 0.000046883 -0.000053412 0.000009808 127 1 0.000467349 -0.000174982 -0.000085126 128 1 0.000020612 0.000010566 0.000006634 129 1 0.000010802 0.000014505 0.000145762 130 6 0.002087616 0.001337694 0.000916841 131 8 -0.001318450 -0.000683226 -0.000357816 132 6 -0.001375077 -0.000253548 0.000196488 133 1 0.000218491 -0.000049858 0.000047059 134 1 0.000016695 -0.000079860 0.000300663 135 1 0.000133405 -0.000285297 -0.001032963 136 7 0.000252063 -0.000277925 -0.000619358 137 1 -0.000010769 -0.000206614 0.000163267 138 1 -0.000051930 -0.000106226 0.000240545 139 6 0.000499939 -0.000302627 -0.000121183 140 8 -0.000042399 0.000043525 0.000413897 141 6 -0.000230563 0.000025942 -0.000007528 142 1 -0.000025032 -0.000029442 0.000057987 143 1 0.000003148 -0.000006667 -0.000007181 144 1 -0.000012984 0.000019728 -0.000083710 145 7 0.001788249 0.000179343 -0.000275588 146 1 -0.000711939 -0.000037580 0.000256375 147 1 -0.000045974 0.000063923 0.000173786 148 6 0.000296769 -0.000370382 -0.000104191 149 8 0.000059013 0.000183256 -0.000153156 150 6 -0.000007135 0.000469540 0.000018154 151 1 -0.000159335 -0.000118285 -0.000298665 152 1 -0.000166053 -0.000123931 -0.000281831 153 1 0.000050972 0.000047270 0.000277979 154 7 0.001021962 -0.000095047 -0.000635074 155 1 0.000242269 -0.000477328 0.000594634 156 1 -0.000033782 0.000075229 -0.000269286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783728 RMS 0.000501440 Leave Link 716 at Tue Apr 1 14:22:21 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008354205 RMS 0.000770887 Search for a local minimum. Step number 20 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77089D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 18 20 DE= -3.40D-04 DEPred=-9.50D-04 R= 3.58D-01 Trust test= 3.58D-01 RLast= 5.97D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00229 0.00230 0.00236 0.00239 Eigenvalues --- 0.00245 0.00247 0.00259 0.00268 0.00270 Eigenvalues --- 0.00277 0.00300 0.00310 0.00320 0.00363 Eigenvalues --- 0.00399 0.00431 0.00476 0.00533 0.00535 Eigenvalues --- 0.00541 0.00758 0.00772 0.00782 0.00790 Eigenvalues --- 0.00798 0.00860 0.00914 0.00933 0.00957 Eigenvalues --- 0.00977 0.01040 0.01066 0.01086 0.01112 Eigenvalues --- 0.01119 0.01157 0.01205 0.01225 0.01236 Eigenvalues --- 0.01303 0.01334 0.01356 0.01368 0.01399 Eigenvalues --- 0.01412 0.01421 0.01461 0.01482 0.01502 Eigenvalues --- 0.01540 0.01556 0.01570 0.01588 0.01606 Eigenvalues --- 0.01632 0.01653 0.01675 0.01756 0.01794 Eigenvalues --- 0.01872 0.01883 0.01913 0.01936 0.01958 Eigenvalues --- 0.01971 0.01979 0.01994 0.02006 0.02023 Eigenvalues --- 0.02029 0.02056 0.02069 0.02085 0.02118 Eigenvalues --- 0.02148 0.02155 0.02175 0.02205 0.02226 Eigenvalues --- 0.02251 0.02269 0.02290 0.02318 0.02374 Eigenvalues --- 0.02407 0.02459 0.02477 0.02496 0.02921 Eigenvalues --- 0.03000 0.03071 0.03318 0.03413 0.03625 Eigenvalues --- 0.03778 0.03799 0.03895 0.04013 0.04147 Eigenvalues --- 0.04252 0.04278 0.04347 0.04427 0.04481 Eigenvalues --- 0.04626 0.04722 0.04843 0.04884 0.04934 Eigenvalues --- 0.05019 0.05079 0.05107 0.05167 0.05266 Eigenvalues --- 0.05304 0.05344 0.05353 0.05388 0.05405 Eigenvalues --- 0.05436 0.05476 0.05620 0.05669 0.05671 Eigenvalues --- 0.05712 0.05839 0.05875 0.05915 0.06130 Eigenvalues --- 0.06192 0.06341 0.06433 0.06505 0.06578 Eigenvalues --- 0.06800 0.06866 0.06931 0.07023 0.07028 Eigenvalues --- 0.07059 0.07062 0.07070 0.07099 0.07187 Eigenvalues --- 0.07190 0.07198 0.07239 0.07309 0.07340 Eigenvalues --- 0.07375 0.07429 0.07537 0.07540 0.07962 Eigenvalues --- 0.08024 0.08737 0.08955 0.09009 0.09351 Eigenvalues --- 0.09563 0.09593 0.09704 0.09728 0.09929 Eigenvalues --- 0.10140 0.10845 0.11190 0.11451 0.11635 Eigenvalues --- 0.11805 0.12136 0.12428 0.12557 0.12869 Eigenvalues --- 0.12980 0.13083 0.13114 0.13250 0.13318 Eigenvalues --- 0.13515 0.13974 0.14308 0.14661 0.15062 Eigenvalues --- 0.15400 0.15725 0.15753 0.15863 0.15906 Eigenvalues --- 0.15922 0.15962 0.15984 0.15986 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16012 0.16014 0.16033 0.16036 0.16070 Eigenvalues --- 0.16098 0.16149 0.16644 0.17088 0.17246 Eigenvalues --- 0.17384 0.17448 0.17862 0.18192 0.18518 Eigenvalues --- 0.18830 0.18956 0.19148 0.19365 0.19610 Eigenvalues --- 0.19835 0.19985 0.20253 0.20824 0.21111 Eigenvalues --- 0.21172 0.21589 0.22010 0.22131 0.22249 Eigenvalues --- 0.22411 0.22606 0.22647 0.22866 0.22988 Eigenvalues --- 0.23053 0.23341 0.23524 0.23589 0.23677 Eigenvalues --- 0.23731 0.23765 0.23847 0.23937 0.24008 Eigenvalues --- 0.24108 0.24233 0.24404 0.24602 0.24744 Eigenvalues --- 0.24781 0.24829 0.24848 0.24871 0.24896 Eigenvalues --- 0.24911 0.24934 0.24947 0.24952 0.24957 Eigenvalues --- 0.24971 0.24976 0.24981 0.24988 0.24988 Eigenvalues --- 0.24993 0.24995 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25044 0.25079 0.25728 0.26635 Eigenvalues --- 0.26844 0.27766 0.27869 0.28080 0.28095 Eigenvalues --- 0.28159 0.28291 0.28391 0.28473 0.28616 Eigenvalues --- 0.28659 0.28720 0.29272 0.29451 0.30041 Eigenvalues --- 0.30537 0.30608 0.30949 0.31230 0.31437 Eigenvalues --- 0.31565 0.32035 0.32146 0.32419 0.32447 Eigenvalues --- 0.32513 0.32616 0.32627 0.33098 0.33453 Eigenvalues --- 0.33745 0.33866 0.33890 0.33894 0.33905 Eigenvalues --- 0.33925 0.33943 0.33951 0.33957 0.33963 Eigenvalues --- 0.33968 0.33970 0.33985 0.34031 0.34109 Eigenvalues --- 0.34142 0.34145 0.34165 0.34175 0.34210 Eigenvalues --- 0.34226 0.34238 0.34245 0.34247 0.34266 Eigenvalues --- 0.34269 0.34311 0.34325 0.34328 0.34336 Eigenvalues --- 0.34344 0.34358 0.34367 0.34374 0.34374 Eigenvalues --- 0.34402 0.34408 0.34423 0.34425 0.34429 Eigenvalues --- 0.34437 0.34449 0.34456 0.34484 0.34518 Eigenvalues --- 0.34527 0.34566 0.34606 0.34618 0.34642 Eigenvalues --- 0.34655 0.34664 0.34672 0.34726 0.34744 Eigenvalues --- 0.34917 0.35289 0.35458 0.35540 0.35586 Eigenvalues --- 0.35612 0.35866 0.36127 0.36212 0.36300 Eigenvalues --- 0.36462 0.37229 0.37254 0.37397 0.37688 Eigenvalues --- 0.37842 0.38605 0.38896 0.39353 0.39781 Eigenvalues --- 0.41046 0.41431 0.41617 0.42318 0.43591 Eigenvalues --- 0.43816 0.44011 0.44513 0.44667 0.45225 Eigenvalues --- 0.45240 0.45376 0.45478 0.45839 0.45947 Eigenvalues --- 0.46002 0.46068 0.46083 0.47165 0.47385 Eigenvalues --- 0.47977 0.48252 0.48614 0.48807 0.48911 Eigenvalues --- 0.48982 0.49253 0.49736 0.50414 0.51249 Eigenvalues --- 0.51441 0.51796 0.52202 0.52433 0.52868 Eigenvalues --- 0.54249 0.54380 0.56171 0.57532 0.58525 Eigenvalues --- 0.68914 0.69501 0.76823 0.82170 0.82824 Eigenvalues --- 0.84737 0.88394 0.89646 0.90740 0.91273 Eigenvalues --- 0.91555 0.92299 0.93016 1.29087 1.47352 Eigenvalues --- 4.55124 32.35989 RFO step: Lambda=-1.04854929D-03 EMin= 1.20124004D-03 Quartic linear search produced a step of -0.35784. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.02561751 RMS(Int)= 0.00043455 Iteration 2 RMS(Cart)= 0.00057231 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001828 ITry= 1 IFail=0 DXMaxC= 2.85D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98387 0.00025 0.00011 0.00047 0.00057 1.98444 R2 2.74568 0.00013 0.00094 -0.00196 -0.00102 2.74466 R3 2.58808 0.00009 0.00144 -0.00214 -0.00070 2.58738 R4 2.07167 0.00008 0.00009 0.00009 0.00018 2.07185 R5 2.91485 0.00088 -0.00004 -0.00054 -0.00058 2.91426 R6 2.91784 -0.00074 -0.00074 0.00057 -0.00016 2.91768 R7 2.07456 0.00012 0.00005 0.00014 0.00019 2.07475 R8 2.06904 -0.00015 -0.00039 0.00031 -0.00008 2.06896 R9 2.88916 0.00039 0.00038 0.00029 0.00066 2.88982 R10 2.06191 -0.00002 -0.00008 0.00016 0.00008 2.06199 R11 2.06661 -0.00006 0.00013 -0.00009 0.00004 2.06665 R12 3.48612 -0.00011 0.00051 -0.00025 0.00026 3.48639 R13 3.44920 0.00010 0.00005 0.00024 0.00029 3.44949 R14 4.70591 0.00043 -0.00230 0.00411 0.00180 4.70771 R15 2.06625 -0.00004 -0.00002 -0.00008 -0.00010 2.06615 R16 2.06293 0.00011 0.00005 0.00014 0.00018 2.06311 R17 2.06690 0.00011 0.00007 0.00007 0.00015 2.06705 R18 2.32413 0.00006 0.00035 -0.00056 -0.00021 2.32392 R19 2.56762 0.00054 -0.00032 0.00084 0.00052 2.56815 R20 1.91945 0.00001 -0.00006 0.00004 -0.00001 1.91944 R21 2.76231 -0.00000 -0.00014 0.00049 0.00035 2.76266 R22 2.59908 -0.00015 -0.00029 0.00040 0.00011 2.59919 R23 2.06880 -0.00011 -0.00002 -0.00018 -0.00020 2.06860 R24 2.91987 0.00040 -0.00042 -0.00059 -0.00101 2.91886 R25 2.90786 0.00061 -0.00025 -0.00018 -0.00043 2.90743 R26 2.06901 0.00016 -0.00008 0.00050 0.00042 2.06943 R27 2.06754 -0.00004 0.00015 -0.00046 -0.00031 2.06723 R28 3.46319 0.00065 -0.00045 -0.00099 -0.00144 3.46175 R29 3.60505 -0.00094 -0.00105 -0.00174 -0.00279 3.60226 R30 2.33417 -0.00111 -0.00042 0.00003 -0.00040 2.33378 R31 2.54659 0.00100 0.00042 -0.00011 0.00031 2.54690 R32 1.91257 0.00020 0.00021 -0.00016 0.00005 1.91262 R33 2.74560 0.00047 0.00074 -0.00055 0.00019 2.74579 R34 2.58397 0.00017 -0.00022 0.00057 0.00035 2.58432 R35 2.06999 -0.00008 0.00012 -0.00036 -0.00024 2.06975 R36 2.90542 0.00058 -0.00010 0.00066 0.00056 2.90597 R37 2.91208 0.00031 0.00002 0.00161 0.00163 2.91371 R38 2.06785 0.00000 -0.00008 0.00005 -0.00003 2.06782 R39 2.06635 0.00003 0.00005 -0.00007 -0.00002 2.06633 R40 3.47837 0.00007 0.00022 0.00018 0.00039 3.47876 R41 3.57615 -0.00034 0.00026 -0.00129 -0.00103 3.57512 R42 2.33550 0.00028 0.00006 -0.00051 -0.00045 2.33504 R43 2.56216 0.00020 0.00012 -0.00024 -0.00012 2.56204 R44 1.93293 -0.00049 -0.00011 -0.00051 -0.00061 1.93232 R45 2.75530 0.00136 0.00039 -0.00013 0.00026 2.75556 R46 2.06787 0.00009 0.00006 -0.00002 0.00003 2.06790 R47 2.91213 -0.00077 -0.00002 -0.00006 -0.00008 2.91205 R48 2.91868 0.00106 0.00069 -0.00119 -0.00050 2.91818 R49 2.06325 -0.00041 -0.00025 -0.00034 -0.00060 2.06265 R50 2.07579 0.00003 0.00014 -0.00016 -0.00002 2.07577 R51 2.82774 -0.00036 -0.00012 -0.00031 -0.00042 2.82731 R52 2.62440 0.00018 0.00010 -0.00045 -0.00036 2.62404 R53 2.59427 -0.00057 0.00006 -0.00002 0.00003 2.59431 R54 1.90672 -0.00004 -0.00004 0.00010 0.00007 1.90679 R55 2.57187 0.00060 0.00010 -0.00020 -0.00010 2.57177 R56 2.04010 0.00001 0.00003 -0.00015 -0.00012 2.03998 R57 2.49372 0.00006 -0.00016 0.00036 0.00020 2.49392 R58 2.60634 -0.00080 0.00000 -0.00012 -0.00012 2.60621 R59 3.85394 -0.00056 0.00006 -0.00097 -0.00090 3.85304 R60 2.03884 -0.00002 -0.00001 0.00005 0.00003 2.03887 R61 2.33216 0.00045 -0.00011 0.00004 -0.00007 2.33209 R62 2.56872 0.00019 0.00053 -0.00007 0.00046 2.56918 R63 3.81412 -0.00043 0.00027 -0.00171 -0.00143 3.81269 R64 3.85840 0.00015 -0.00044 0.00088 0.00045 3.85885 R65 3.85011 0.00056 -0.00009 0.00029 0.00021 3.85032 R66 3.81131 0.00046 -0.00014 0.00035 0.00022 3.81153 R67 2.63732 0.00145 0.00062 -0.00162 -0.00101 2.63631 R68 2.63503 0.00125 -0.00035 0.00082 0.00047 2.63549 R69 2.06282 0.00026 0.00030 -0.00083 -0.00053 2.06228 R70 2.62093 -0.00016 -0.00058 0.00169 0.00110 2.62203 R71 2.64514 -0.00018 0.00052 -0.00100 -0.00049 2.64465 R72 2.05041 0.00001 0.00006 -0.00012 -0.00005 2.05036 R73 2.64223 -0.00177 -0.00109 0.00222 0.00112 2.64335 R74 2.63406 -0.00075 0.00048 -0.00065 -0.00018 2.63388 R75 2.05074 0.00013 0.00025 -0.00045 -0.00021 2.05053 R76 2.64471 -0.00059 -0.00017 0.00042 0.00024 2.64495 R77 2.62352 0.00019 0.00031 -0.00091 -0.00061 2.62291 R78 2.05018 0.00005 0.00002 -0.00004 -0.00003 2.05015 R79 2.58920 0.00027 -0.00052 0.00179 0.00127 2.59047 R80 2.59704 0.00020 0.00048 -0.00182 -0.00134 2.59571 R81 2.77088 0.00160 0.00036 -0.00045 -0.00009 2.77079 R82 2.58432 -0.00015 0.00020 0.00010 0.00029 2.58461 R83 2.83873 -0.00000 0.00048 0.00050 0.00098 2.83972 R84 2.75854 -0.00086 -0.00023 0.00106 0.00084 2.75938 R85 2.83354 -0.00002 -0.00001 -0.00004 -0.00005 2.83350 R86 2.07058 -0.00017 -0.00005 -0.00007 -0.00012 2.07045 R87 2.07862 0.00020 0.00015 -0.00025 -0.00009 2.07852 R88 2.06216 -0.00010 -0.00014 0.00023 0.00008 2.06224 R89 2.92558 0.00018 0.00010 0.00099 0.00109 2.92667 R90 2.06860 0.00015 0.00002 0.00001 0.00003 2.06864 R91 2.07168 -0.00030 -0.00005 -0.00008 -0.00013 2.07154 R92 2.93406 0.00062 0.00023 -0.00183 -0.00161 2.93246 R93 2.07600 0.00002 0.00021 -0.00012 0.00009 2.07609 R94 2.06824 -0.00017 -0.00013 0.00031 0.00018 2.06842 R95 2.36215 -0.00026 -0.00024 -0.00020 -0.00044 2.36171 R96 2.41675 0.00045 0.00029 -0.00078 -0.00049 2.41626 R97 2.59058 -0.00056 -0.00065 0.00113 0.00048 2.59106 R98 2.58947 -0.00024 0.00076 -0.00163 -0.00087 2.58861 R99 2.73058 0.00072 0.00014 0.00062 0.00076 2.73134 R100 2.61038 0.00024 0.00015 -0.00071 -0.00056 2.60981 R101 2.83926 0.00002 -0.00005 -0.00018 -0.00023 2.83903 R102 2.75715 -0.00185 -0.00059 0.00145 0.00086 2.75801 R103 2.82323 -0.00008 0.00051 0.00025 0.00075 2.82399 R104 2.07131 -0.00003 0.00010 -0.00023 -0.00013 2.07117 R105 2.07799 0.00002 0.00001 -0.00010 -0.00009 2.07791 R106 2.06675 0.00004 -0.00008 0.00014 0.00007 2.06682 R107 2.90048 0.00010 -0.00007 0.00038 0.00031 2.90079 R108 2.06368 0.00011 0.00013 -0.00014 -0.00002 2.06366 R109 2.06596 0.00001 -0.00002 0.00008 0.00006 2.06602 R110 2.07029 -0.00008 -0.00008 0.00005 -0.00004 2.07025 R111 2.07274 0.00004 0.00004 -0.00023 -0.00020 2.07254 R112 2.59818 -0.00031 -0.00029 0.00051 0.00023 2.59841 R113 2.57994 0.00010 0.00053 -0.00088 -0.00035 2.57959 R114 2.73778 -0.00117 -0.00081 0.00193 0.00111 2.73889 R115 2.60440 -0.00040 0.00028 -0.00043 -0.00016 2.60424 R116 2.83980 -0.00004 -0.00017 -0.00005 -0.00022 2.83958 R117 2.75888 0.00022 -0.00014 0.00032 0.00018 2.75906 R118 2.83167 -0.00048 -0.00046 0.00131 0.00084 2.83251 R119 2.07671 -0.00006 0.00009 -0.00036 -0.00027 2.07644 R120 2.07783 0.00004 -0.00003 0.00004 0.00001 2.07784 R121 2.06510 0.00013 -0.00000 -0.00006 -0.00006 2.06504 R122 2.90288 -0.00009 -0.00011 -0.00005 -0.00016 2.90272 R123 2.06243 -0.00000 -0.00009 0.00032 0.00023 2.06266 R124 2.06615 0.00008 0.00003 0.00002 0.00005 2.06620 R125 2.07025 -0.00003 -0.00000 -0.00000 -0.00000 2.07024 R126 2.07273 -0.00001 -0.00001 -0.00022 -0.00023 2.07250 R127 2.58969 -0.00049 -0.00095 0.00245 0.00151 2.59120 R128 2.58742 0.00201 0.00099 -0.00209 -0.00110 2.58632 R129 2.75775 -0.00153 0.00022 -0.00109 -0.00087 2.75689 R130 2.58323 -0.00016 -0.00032 0.00060 0.00028 2.58351 R131 2.83442 -0.00002 -0.00018 0.00008 -0.00011 2.83431 R132 2.77316 0.00312 0.00011 0.00090 0.00101 2.77417 R133 2.83177 0.00268 0.00009 0.00090 0.00099 2.83276 R134 2.07813 0.00001 0.00005 -0.00025 -0.00020 2.07793 R135 2.07726 0.00002 0.00005 -0.00013 -0.00008 2.07718 R136 2.06777 0.00007 0.00007 -0.00017 -0.00010 2.06767 R137 2.93481 0.00084 0.00013 0.00009 0.00022 2.93503 R138 2.07499 0.00002 0.00012 -0.00025 -0.00013 2.07486 R139 2.07522 0.00000 0.00005 -0.00027 -0.00022 2.07500 R140 2.97561 -0.00044 -0.00194 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0.00043 0.00380 -0.00322 0.00058 -0.02276 D373 3.14034 0.00040 0.00193 -0.00060 0.00132 -3.14153 D374 -1.13940 0.00139 0.00293 -0.00170 0.00124 -1.13815 D375 1.01180 0.00073 0.00219 -0.00090 0.00129 1.01309 D376 3.11417 0.00097 0.00298 -0.00254 0.00043 3.11460 D377 1.98401 0.00108 0.00148 -0.00003 0.00145 1.98546 D378 -2.14799 0.00043 0.00073 0.00077 0.00150 -2.14649 D379 -0.04562 0.00066 0.00152 -0.00088 0.00064 -0.04497 D380 1.16071 -0.00073 -0.00090 0.00115 0.00025 1.16096 D381 -3.03808 -0.00076 -0.00096 0.00122 0.00026 -3.03782 D382 -0.95681 -0.00074 -0.00098 0.00142 0.00044 -0.95637 D383 -1.06015 0.00060 0.00023 -0.00062 -0.00039 -1.06054 D384 1.02425 0.00056 0.00017 -0.00055 -0.00037 1.02387 D385 3.10551 0.00059 0.00016 -0.00035 -0.00019 3.10532 D386 3.10380 0.00017 -0.00078 0.00133 0.00055 3.10435 D387 -1.09498 0.00014 -0.00084 0.00140 0.00056 -1.09442 D388 0.98628 0.00016 -0.00086 0.00160 0.00074 0.98703 D389 0.02627 0.00003 0.00016 -0.00169 -0.00153 0.02475 D390 -3.12265 0.00016 -0.00038 0.00055 0.00017 -3.12248 D391 -3.12259 0.00004 0.00201 -0.00439 -0.00237 -3.12496 D392 0.01167 0.00018 0.00148 -0.00216 -0.00068 0.01100 D393 -0.03076 0.00011 0.00315 -0.00675 -0.00360 -0.03436 D394 3.12008 -0.00012 0.00190 -0.00458 -0.00267 3.11741 D395 3.11819 0.00011 0.00127 -0.00401 -0.00274 3.11545 D396 -0.01416 -0.00012 0.00002 -0.00184 -0.00181 -0.01597 D397 3.12959 -0.00001 -0.00303 0.00775 0.00471 3.13430 D398 0.00352 -0.00001 -0.00082 0.00233 0.00151 0.00504 D399 -0.00476 -0.00015 -0.00251 0.00554 0.00304 -0.00173 D400 -3.13083 -0.00015 -0.00029 0.00013 -0.00016 -3.13099 D401 -0.00381 0.00007 0.00234 -0.00621 -0.00387 -0.00769 D402 -3.13391 -0.00020 0.00276 -0.00861 -0.00584 -3.13975 D403 3.12147 0.00007 0.00003 -0.00055 -0.00053 3.12095 D404 -0.00862 -0.00020 0.00045 -0.00295 -0.00249 -0.01111 D405 -0.98942 0.00000 0.00023 0.00022 0.00044 -0.98897 D406 1.10645 -0.00002 0.00041 -0.00022 0.00020 1.10664 D407 -3.08878 0.00000 0.00029 0.00020 0.00050 -3.08828 D408 2.17118 -0.00002 0.00293 -0.00639 -0.00346 2.16771 D409 -2.01614 -0.00004 0.00312 -0.00683 -0.00371 -2.01986 D410 0.07181 -0.00002 0.00299 -0.00641 -0.00341 0.06840 D411 -3.12105 -0.00018 -0.00280 0.00745 0.00464 -3.11641 D412 0.01143 0.00002 -0.00158 0.00530 0.00372 0.01515 D413 0.00986 -0.00006 -0.00319 0.00959 0.00641 0.01628 D414 -3.14084 0.00014 -0.00196 0.00745 0.00549 -3.13535 D415 1.92427 -0.00119 -0.00738 0.00999 0.00261 1.92688 D416 -2.30158 0.00095 -0.00578 0.01396 0.00818 -2.29339 D417 -0.25008 -0.00005 -0.00635 0.01316 0.00681 -0.24327 D418 -1.20393 -0.00142 -0.00690 0.00725 0.00035 -1.20357 D419 0.85342 0.00072 -0.00530 0.01122 0.00593 0.85934 D420 2.90491 -0.00028 -0.00587 0.01042 0.00455 2.90946 D421 2.01615 0.00298 0.03250 0.00861 0.04111 2.05726 D422 -2.12136 0.00185 0.03563 -0.00286 0.03277 -2.08859 D423 -0.08508 0.00153 0.03555 -0.00241 0.03315 -0.05193 D424 -0.08562 0.00101 0.03134 0.00358 0.03492 -0.05069 D425 2.06006 -0.00012 0.03447 -0.00789 0.02659 2.08664 D426 -2.18684 -0.00044 0.03439 -0.00743 0.02696 -2.15988 D427 -2.10530 0.00135 0.03228 0.00276 0.03504 -2.07026 D428 0.04038 0.00022 0.03541 -0.00871 0.02670 0.06708 D429 2.07666 -0.00010 0.03532 -0.00825 0.02707 2.10374 D430 2.93159 -0.00149 -0.02185 0.06035 0.03850 2.97009 D431 -0.26734 0.00221 -0.01617 0.09138 0.07521 -0.19212 D432 0.75818 -0.00119 -0.02417 0.07008 0.04590 0.80408 D433 -2.44075 0.00250 -0.01850 0.10111 0.08261 -2.35814 D434 -1.21401 -0.00093 -0.02506 0.07115 0.04609 -1.16791 D435 1.87025 0.00276 -0.01938 0.10218 0.08280 1.95306 D436 -2.27227 0.00047 0.05983 -0.10030 -0.04046 -2.31273 D437 -0.15891 0.00043 0.05536 -0.09321 -0.03785 -0.19676 D438 1.96220 0.00007 0.05863 -0.10014 -0.04150 1.92070 D439 0.85172 -0.00068 0.04483 -0.08114 -0.03631 0.81540 D440 2.96507 -0.00072 0.04036 -0.07405 -0.03369 2.93138 D441 -1.19701 -0.00109 0.04363 -0.08097 -0.03735 -1.23435 D442 -2.19575 -0.00008 0.00414 -0.00827 -0.00413 -2.19987 D443 -0.07034 -0.00010 0.00419 -0.00839 -0.00419 -0.07453 D444 2.05139 -0.00009 0.00419 -0.00835 -0.00417 2.04722 D445 0.91840 0.00004 0.00638 -0.01357 -0.00719 0.91121 D446 3.04381 0.00002 0.00643 -0.01369 -0.00725 3.03655 D447 -1.11765 0.00003 0.00643 -0.01366 -0.00723 -1.12488 D448 -0.95565 -0.00011 0.02014 -0.04073 -0.02059 -0.97624 D449 1.14582 -0.00022 0.02108 -0.04408 -0.02300 1.12282 D450 -3.05429 -0.00019 0.01931 -0.04135 -0.02204 -3.07633 D451 2.18525 -0.00008 0.02110 -0.04053 -0.01943 2.16582 D452 -1.99646 -0.00019 0.02204 -0.04388 -0.02183 -2.01830 D453 0.08661 -0.00016 0.02027 -0.04114 -0.02087 0.06574 Item Value Threshold Converged? Maximum Force 0.008354 0.002500 NO RMS Force 0.000771 0.001667 YES Maximum Displacement 0.284655 0.010000 NO RMS Displacement 0.025636 0.006667 NO Predicted change in Energy=-7.369322D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 14:22:21 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.650893 -1.627026 2.337189 2 1 0 16.353911 -1.956579 1.630144 3 6 0 15.012585 -0.339041 2.129433 4 1 0 15.026459 0.230841 3.065958 5 6 0 15.732532 0.445509 1.013896 6 1 0 15.883414 -0.233034 0.164059 7 1 0 15.075954 1.257164 0.684029 8 6 0 17.118467 0.983246 1.372439 9 1 0 17.762162 0.172739 1.717926 10 1 0 17.588738 1.418852 0.486379 11 16 0 17.175397 2.255118 2.707663 12 6 0 16.093585 3.530429 1.976010 13 1 0 15.059230 3.177362 1.946284 14 1 0 16.164650 4.408840 2.620425 15 1 0 16.436557 3.797460 0.972248 16 6 0 13.518869 -0.433692 1.750364 17 8 0 12.784138 0.552347 1.765211 18 7 0 21.291378 10.688221 0.028380 19 1 0 21.082473 10.623774 -0.963535 20 6 0 21.084391 9.438670 0.758477 21 1 0 20.094774 9.423491 1.226130 22 6 0 21.224885 8.248205 -0.215601 23 1 0 22.238721 8.228202 -0.629083 24 1 0 21.064709 7.310170 0.323952 25 16 0 20.065683 8.282677 -1.633640 26 6 0 22.088173 9.234736 1.906500 27 8 0 21.727888 8.627637 2.919814 28 7 0 21.385164 9.423474 6.142210 29 1 0 20.438077 9.391880 5.786669 30 6 0 21.816267 8.351359 7.023092 31 1 0 22.056603 8.758738 8.010961 32 6 0 20.734349 7.264765 7.139349 33 1 0 20.568657 6.791038 6.166982 34 1 0 21.085812 6.500841 7.838303 35 16 0 19.124088 7.958665 7.700068 36 6 0 23.125455 7.697485 6.537465 37 8 0 24.000336 7.353930 7.339579 38 7 0 23.228394 7.505857 5.199256 39 1 0 22.570074 7.955339 4.558813 40 6 0 24.457636 6.974958 4.621843 41 1 0 24.860016 6.262213 5.348168 42 6 0 24.215643 6.282613 3.266573 43 1 0 23.879435 7.030110 2.545740 44 1 0 25.186922 5.926556 2.897203 45 6 0 23.220270 5.165979 3.295238 46 7 0 23.533172 3.857604 3.639348 47 1 0 24.443039 3.506430 3.898111 48 6 0 22.401812 3.107688 3.540536 49 1 0 22.356277 2.047768 3.740130 50 7 0 21.384074 3.858647 3.163779 51 6 0 21.877999 5.136927 3.008577 52 1 0 21.237307 5.955292 2.718974 53 6 0 25.437678 8.161844 4.497400 54 8 0 25.583990 8.812014 3.458722 55 26 0 19.483493 3.176201 2.882123 56 6 0 20.386749 -0.035210 3.682916 57 6 0 20.198597 2.551031 -0.392150 58 6 0 18.510972 6.371601 2.067642 59 6 0 18.889321 3.828404 6.173971 60 7 0 20.179950 1.585484 1.854882 61 6 0 20.417983 0.323825 2.335195 62 6 0 20.736243 -0.605611 1.246748 63 6 0 20.755360 0.147791 0.105402 64 6 0 20.387800 1.504909 0.499502 65 6 0 21.012568 -0.289281 -1.305653 66 6 0 20.813679 -2.098875 1.396139 67 6 0 19.400752 -2.728144 1.474972 68 6 0 18.566849 -2.588302 0.173780 69 8 0 19.164379 -2.730751 -0.914601 70 8 0 17.315305 -2.370888 0.319603 71 7 0 19.345150 4.259447 1.156648 72 6 0 19.707482 3.826918 -0.093001 73 6 0 19.509704 4.868198 -1.075701 74 6 0 19.006891 5.956867 -0.390653 75 6 0 18.929736 5.556591 1.010740 76 6 0 19.813545 4.730965 -2.540591 77 6 0 18.600543 7.294157 -0.919553 78 6 0 17.535901 7.263412 -2.024956 79 7 0 18.774934 4.778402 3.922462 80 6 0 18.458678 6.016350 3.414382 81 6 0 18.089602 6.927549 4.479343 82 6 0 18.183171 6.209155 5.651657 83 6 0 18.625383 4.869298 5.276257 84 6 0 17.751527 8.376385 4.268381 85 6 0 17.924344 6.641756 7.063240 86 6 0 16.509994 7.180796 7.324990 87 7 0 19.629926 2.113505 4.590168 88 6 0 19.351760 2.558710 5.856901 89 6 0 19.600920 1.509212 6.839147 90 6 0 20.034575 0.414450 6.144527 91 6 0 20.033408 0.813397 4.731747 92 6 0 19.387319 1.654397 8.316594 93 6 0 20.431930 -0.941556 6.644986 94 6 0 19.450801 -2.086889 6.273676 95 6 0 20.077389 -3.213152 5.367164 96 8 0 19.354346 -4.225205 5.228022 97 8 0 21.213730 -2.972562 4.864804 98 1 0 19.957649 2.495111 8.737344 99 1 0 18.330189 1.831108 8.560477 100 1 0 19.695762 0.748004 8.846223 101 1 0 18.525483 8.871810 3.665959 102 1 0 16.799309 8.507451 3.734430 103 1 0 17.679889 8.916518 5.215628 104 1 0 20.721384 4.138594 -2.702403 105 1 0 19.003533 4.222376 -3.083080 106 1 0 19.973150 5.706042 -3.009593 107 1 0 20.078095 -0.391289 -1.868483 108 1 0 21.667618 0.420463 -1.831931 109 1 0 21.471879 -1.278999 -1.325833 110 1 0 19.045443 -2.564182 7.173715 111 1 0 18.579523 -1.691632 5.735345 112 1 0 16.289398 8.064521 6.720125 113 1 0 15.780141 6.404922 7.069044 114 1 0 16.378597 7.443480 8.381650 115 1 0 17.877030 6.709605 -2.903711 116 1 0 16.640108 6.762783 -1.641404 117 1 0 17.259672 8.277452 -2.338427 118 1 0 19.518167 -3.796590 1.702140 119 1 0 18.854604 -2.303172 2.323019 120 1 0 21.394006 -1.233421 6.203668 121 1 0 20.568665 -0.892066 7.733358 122 1 0 21.328247 -2.529394 0.531160 123 1 0 21.356844 -2.380109 2.305843 124 1 0 18.716664 4.018772 7.227985 125 1 0 18.209602 7.386778 1.830952 126 1 0 20.410138 2.339235 -1.435042 127 1 0 20.659187 -1.058541 3.946611 128 1 0 18.075223 5.790543 7.729629 129 1 0 18.217830 7.914102 -0.106068 130 6 0 15.520434 -2.283503 3.531625 131 8 0 14.798006 -1.870091 4.442316 132 6 0 16.322288 -3.571704 3.639069 133 1 0 15.664700 -4.354992 4.034250 134 1 0 16.729139 -3.881743 2.672298 135 1 0 17.159307 -3.472711 4.344212 136 7 0 13.108178 -1.660464 1.334123 137 1 0 13.741292 -2.443088 1.422254 138 1 0 12.129572 -1.806502 1.139839 139 6 0 21.026132 11.895729 0.631193 140 8 0 20.866128 12.010299 1.838903 141 6 0 20.985239 13.097351 -0.303917 142 1 0 21.673570 13.860348 0.071888 143 1 0 21.247274 12.856659 -1.338776 144 1 0 19.978069 13.526868 -0.282350 145 7 0 23.350934 9.646904 1.678436 146 1 0 24.102288 9.435375 2.339528 147 1 0 23.558072 10.179643 0.846392 148 6 0 22.136290 10.557286 5.999003 149 8 0 23.256874 10.651366 6.496917 150 6 0 21.486920 11.667502 5.192407 151 1 0 21.190586 11.327743 4.195393 152 1 0 20.589735 12.037491 5.704519 153 1 0 22.199208 12.487826 5.089434 154 7 0 26.092081 8.446884 5.654504 155 1 0 25.686861 8.071316 6.512703 156 1 0 26.502286 9.371576 5.710162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0331713 0.0150879 0.0136311 Leave Link 202 at Tue Apr 1 14:22:21 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18788.2702181211 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 14:22:21 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75390 LenP2D= 219156. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1332 1329 1331 1331 1332 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 14:22:25 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 14:22:25 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000198 -0.008668 0.019985 Rot= 1.000000 0.000215 -0.000195 -0.000053 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99191783273 Leave Link 401 at Tue Apr 1 14:22:36 2025, MaxMem= 4026531840 cpu: 188.8 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86669676516 DIIS: error= 3.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86669676516 IErMin= 1 ErrMin= 3.68D-03 ErrMax= 3.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-03 BMatP= 6.62D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.830 Goal= None Shift= 0.000 GapD= 0.830 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-04 MaxDP=2.32D-02 OVMax= 2.74D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -5072.87798562395 Delta-E= -0.011288858790 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87798562395 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-04 BMatP= 6.62D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.661D-01 0.934D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.653D-01 0.935D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.08D-05 MaxDP=1.22D-02 DE=-1.13D-02 OVMax= 2.18D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.06D-05 CP: 1.00D+00 9.67D-01 E= -5072.87626414782 Delta-E= 0.001721476136 Rises=F Damp=F DIIS: error= 2.65D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87798562395 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 6.62D-04 IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 Coeff-Com: -0.471D-01 0.699D+00 0.348D+00 Coeff-En: 0.000D+00 0.745D+00 0.255D+00 Coeff: -0.765D-02 0.737D+00 0.270D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=6.38D-03 DE= 1.72D-03 OVMax= 1.62D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.03D+00 4.46D-01 E= -5072.87856126596 Delta-E= -0.002297118139 Rises=F Damp=F DIIS: error= 5.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87856126596 IErMin= 4 ErrMin= 5.08D-04 ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 6.62D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03 Coeff-Com: -0.339D-01 0.415D+00 0.136D+00 0.483D+00 Coeff-En: 0.000D+00 0.594D-02 0.000D+00 0.994D+00 Coeff: -0.338D-01 0.413D+00 0.136D+00 0.485D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.45D-03 DE=-2.30D-03 OVMax= 3.50D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.82D-06 CP: 1.00D+00 1.04D+00 3.85D-01 4.77D-01 E= -5072.87860637765 Delta-E= -0.000045111698 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87860637765 IErMin= 5 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.164D-01 0.181D+00 0.271D-01 0.446D+00 0.362D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.338D+00 0.662D+00 Coeff: -0.163D-01 0.180D+00 0.270D-01 0.446D+00 0.363D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=1.33D-03 DE=-4.51D-05 OVMax= 2.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.85D-06 CP: 1.00D+00 1.05D+00 3.80D-01 6.22D-01 5.05D-01 E= -5072.87863556873 Delta-E= -0.000029191080 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87863556873 IErMin= 6 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 5.27D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: -0.725D-02 0.737D-01-0.534D-02 0.305D+00 0.335D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.228D+00 0.772D+00 Coeff: -0.724D-02 0.736D-01-0.534D-02 0.304D+00 0.334D+00 0.300D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=6.09D-04 DE=-2.92D-05 OVMax= 1.41D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.05D+00 3.70D-01 7.12D-01 5.11D-01 CP: 4.10D-01 E= -5072.87864617699 Delta-E= -0.000010608252 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87864617699 IErMin= 7 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.192D-01-0.940D-02 0.141D+00 0.185D+00 0.235D+00 Coeff-Com: 0.431D+00 Coeff: -0.230D-02 0.192D-01-0.940D-02 0.141D+00 0.185D+00 0.235D+00 Coeff: 0.431D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.70D-04 DE=-1.06D-05 OVMax= 6.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.41D-07 CP: 1.00D+00 1.05D+00 3.76D-01 7.02D-01 5.70D-01 CP: 5.01D-01 6.42D-01 E= -5072.87864754489 Delta-E= -0.000001367905 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87864754489 IErMin= 8 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.924D-02-0.519D-02 0.841D-02 0.314D-01 0.753D-01 Coeff-Com: 0.276D+00 0.623D+00 Coeff: 0.473D-03-0.924D-02-0.519D-02 0.841D-02 0.314D-01 0.753D-01 Coeff: 0.276D+00 0.623D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=1.51D-04 DE=-1.37D-06 OVMax= 2.80D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 1.05D+00 3.76D-01 7.16D-01 5.80D-01 CP: 5.29D-01 7.86D-01 9.77D-01 E= -5072.87864780019 Delta-E= -0.000000255299 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87864780019 IErMin= 9 ErrMin= 5.51D-06 ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.792D-02-0.172D-02-0.145D-01-0.828D-02 0.969D-02 Coeff-Com: 0.865D-01 0.339D+00 0.596D+00 Coeff: 0.574D-03-0.792D-02-0.172D-02-0.145D-01-0.828D-02 0.969D-02 Coeff: 0.865D-01 0.339D+00 0.596D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=9.99D-05 DE=-2.55D-07 OVMax= 1.98D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 1.05D+00 3.76D-01 7.16D-01 5.88D-01 CP: 5.47D-01 8.46D-01 1.24D+00 1.15D+00 E= -5072.87864789425 Delta-E= -0.000000094060 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87864789425 IErMin=10 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.199D-02 0.635D-03-0.125D-01-0.169D-01-0.190D-01 Coeff-Com: -0.376D-01 0.156D-01 0.398D+00 0.673D+00 Coeff: 0.218D-03-0.199D-02 0.635D-03-0.125D-01-0.169D-01-0.190D-01 Coeff: -0.376D-01 0.156D-01 0.398D+00 0.673D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=1.06D-04 DE=-9.41D-08 OVMax= 2.10D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.05D+00 3.76D-01 7.19D-01 5.92D-01 CP: 5.66D-01 9.06D-01 1.42D+00 1.67D+00 1.01D+00 E= -5072.87864796052 Delta-E= -0.000000066269 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87864796052 IErMin=11 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.474D-02 0.210D-02-0.300D-03-0.998D-02-0.269D-01 Coeff-Com: -0.109D+00-0.267D+00-0.965D-01 0.674D+00 0.829D+00 Coeff: -0.254D-03 0.474D-02 0.210D-02-0.300D-03-0.998D-02-0.269D-01 Coeff: -0.109D+00-0.267D+00-0.965D-01 0.674D+00 0.829D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=1.52D-04 DE=-6.63D-08 OVMax= 2.96D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 9.89D-08 CP: 1.00D+00 1.05D+00 3.76D-01 7.22D-01 5.98D-01 CP: 5.84D-01 9.80D-01 1.74D+00 2.25D+00 1.79D+00 CP: 9.65D-01 E= -5072.87864801917 Delta-E= -0.000000058648 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87864801917 IErMin=12 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 7.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.440D-02 0.146D-02 0.398D-02-0.188D-02-0.143D-01 Coeff-Com: -0.692D-01-0.210D+00-0.215D+00 0.283D+00 0.637D+00 0.581D+00 Coeff: -0.275D-03 0.440D-02 0.146D-02 0.398D-02-0.188D-02-0.143D-01 Coeff: -0.692D-01-0.210D+00-0.215D+00 0.283D+00 0.637D+00 0.581D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=7.31D-05 DE=-5.86D-08 OVMax= 1.42D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.05D+00 3.77D-01 7.23D-01 6.02D-01 CP: 5.92D-01 1.01D+00 1.88D+00 2.56D+00 2.06D+00 CP: 1.42D+00 6.91D-01 E= -5072.87864803286 Delta-E= -0.000000013690 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87864803286 IErMin=13 ErrMin= 7.45D-07 ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.185D-02 0.437D-03 0.330D-02 0.191D-02-0.205D-02 Coeff-Com: -0.176D-01-0.770D-01-0.143D+00-0.674D-02 0.232D+00 0.475D+00 Coeff-Com: 0.532D+00 Coeff: -0.131D-03 0.185D-02 0.437D-03 0.330D-02 0.191D-02-0.205D-02 Coeff: -0.176D-01-0.770D-01-0.143D+00-0.674D-02 0.232D+00 0.475D+00 Coeff: 0.532D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.59D-08 MaxDP=3.19D-05 DE=-1.37D-08 OVMax= 6.24D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.05D+00 3.77D-01 7.24D-01 6.03D-01 CP: 5.95D-01 1.03D+00 1.93D+00 2.70D+00 2.21D+00 CP: 1.48D+00 9.84D-01 5.80D-01 E= -5072.87864803488 Delta-E= -0.000000002026 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87864803488 IErMin=14 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-04 0.172D-03-0.678D-04 0.132D-02 0.180D-02 0.219D-02 Coeff-Com: 0.484D-02-0.268D-02-0.494D-01-0.740D-01 0.927D-02 0.189D+00 Coeff-Com: 0.374D+00 0.543D+00 Coeff: -0.229D-04 0.172D-03-0.678D-04 0.132D-02 0.180D-02 0.219D-02 Coeff: 0.484D-02-0.268D-02-0.494D-01-0.740D-01 0.927D-02 0.189D+00 Coeff: 0.374D+00 0.543D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=9.69D-06 DE=-2.03D-09 OVMax= 1.92D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.05D+00 3.77D-01 7.24D-01 6.03D-01 CP: 5.97D-01 1.03D+00 1.95D+00 2.73D+00 2.25D+00 CP: 1.54D+00 1.01D+00 7.55D-01 6.07D-01 E= -5072.87864803325 Delta-E= 0.000000001630 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87864803488 IErMin=15 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-05-0.155D-03-0.112D-03 0.426D-03 0.967D-03 0.182D-02 Coeff-Com: 0.596D-02 0.957D-02-0.133D-01-0.506D-01-0.272D-01 0.606D-01 Coeff-Com: 0.183D+00 0.380D+00 0.449D+00 Coeff: 0.275D-05-0.155D-03-0.112D-03 0.426D-03 0.967D-03 0.182D-02 Coeff: 0.596D-02 0.957D-02-0.133D-01-0.506D-01-0.272D-01 0.606D-01 Coeff: 0.183D+00 0.380D+00 0.449D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.86D-09 MaxDP=1.59D-06 DE= 1.63D-09 OVMax= 3.51D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.77D-09 CP: 1.00D+00 1.05D+00 3.77D-01 7.24D-01 6.03D-01 CP: 5.97D-01 1.03D+00 1.95D+00 2.74D+00 2.26D+00 CP: 1.55D+00 1.02D+00 7.51D-01 6.93D-01 5.57D-01 E= -5072.87864803494 Delta-E= -0.000000001692 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87864803494 IErMin=16 ErrMin= 2.24D-08 ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-05-0.990D-04-0.528D-04 0.742D-04 0.295D-03 0.653D-03 Coeff-Com: 0.243D-02 0.497D-02-0.690D-03-0.164D-01-0.142D-01 0.640D-02 Coeff-Com: 0.463D-01 0.125D+00 0.225D+00 0.620D+00 Coeff: 0.422D-05-0.990D-04-0.528D-04 0.742D-04 0.295D-03 0.653D-03 Coeff: 0.243D-02 0.497D-02-0.690D-03-0.164D-01-0.142D-01 0.640D-02 Coeff: 0.463D-01 0.125D+00 0.225D+00 0.620D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=3.70D-07 DE=-1.69D-09 OVMax= 8.23D-07 SCF Done: E(RB3LYP) = -5072.87864803 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0158 KE= 4.994041100542D+03 PE=-4.956064052219D+04 EE= 2.070545055549D+04 Leave Link 502 at Tue Apr 1 14:29:02 2025, MaxMem= 4026531840 cpu: 6935.0 elap: 386.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 14:29:02 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75390 LenP2D= 219156. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 14:29:03 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 14:29:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 14:30:22 2025, MaxMem= 4026531840 cpu: 1422.8 elap: 79.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.07418411D+01 8.08437597D-01-1.33316255D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000010013 -0.000138190 0.000546108 2 1 0.000028978 -0.000103103 0.000245049 3 6 -0.000292923 -0.000046359 0.000396301 4 1 -0.000044226 -0.000203548 0.000010516 5 6 -0.000010426 -0.000242720 -0.000526456 6 1 0.000165371 0.000132187 -0.000108915 7 1 -0.000034943 -0.000138110 0.000032094 8 6 0.000170381 0.000223448 0.000304848 9 1 -0.000211207 -0.000022299 -0.000090757 10 1 0.000155911 -0.000071312 -0.000048548 11 16 -0.000339176 0.000512841 -0.000068918 12 6 0.000013329 -0.000070327 0.000100365 13 1 0.000046012 0.000054373 0.000089899 14 1 -0.000034188 0.000063240 -0.000044533 15 1 0.000014968 0.000025253 -0.000044785 16 6 0.000790420 0.001150467 0.000020566 17 8 -0.000210722 -0.000220417 0.000154367 18 7 -0.000298387 0.000510719 0.000232800 19 1 0.000154517 -0.000175796 -0.000043421 20 6 0.000046623 -0.000491359 -0.000095022 21 1 0.000090497 0.000101504 0.000069597 22 6 -0.000182287 0.000373905 -0.000001042 23 1 -0.000060888 0.000150439 -0.000114794 24 1 0.000015023 0.000003585 0.000068950 25 16 -0.000076382 -0.000534661 0.000289988 26 6 -0.000981406 -0.000287133 0.000859623 27 8 0.000372717 0.000549376 -0.000501192 28 7 0.000621507 0.000005047 -0.000369507 29 1 -0.000184321 -0.000065842 0.000213090 30 6 -0.000397438 -0.000759300 0.000399625 31 1 0.000172769 -0.000176983 0.000051779 32 6 -0.000220962 0.000133578 -0.000140168 33 1 -0.000092724 -0.000027235 0.000046475 34 1 -0.000091345 -0.000080086 0.000051554 35 16 -0.000224080 -0.000138260 -0.000150818 36 6 0.000929508 0.002926583 -0.000783750 37 8 -0.000822766 -0.001597288 0.001288124 38 7 -0.000986246 -0.000436119 0.000307078 39 1 0.000036072 -0.000013264 -0.000134688 40 6 0.000519583 -0.000299172 -0.000129043 41 1 0.000033603 -0.000178238 -0.000166251 42 6 -0.000382565 0.000159590 0.000071519 43 1 0.000106328 0.000087060 0.000019293 44 1 0.000079225 -0.000038919 0.000169416 45 6 0.000061599 -0.000045353 -0.000103855 46 7 0.000237009 -0.000031288 -0.000231427 47 1 -0.000049085 -0.000023790 -0.000066444 48 6 -0.000244840 -0.000058028 0.000362149 49 1 -0.000001345 -0.000032452 0.000005616 50 7 0.000330521 -0.000208169 -0.000338063 51 6 -0.000345159 -0.000060555 0.000122061 52 1 0.000032909 -0.000056444 -0.000042423 53 6 -0.000016902 0.000445731 0.000555609 54 8 0.000011181 0.000094707 -0.000311748 55 26 -0.000058873 -0.000377132 0.000327567 56 6 -0.000266002 -0.000594185 0.000799105 57 6 0.000377864 -0.000940704 0.000216306 58 6 0.000380594 -0.000403401 -0.001472210 59 6 0.000003803 0.000211965 -0.000352566 60 7 0.000249442 -0.000525970 0.000187856 61 6 -0.000097456 0.000004326 -0.000140104 62 6 -0.000326342 0.000168812 -0.000097191 63 6 0.000284828 0.000192397 0.000065926 64 6 -0.000379749 0.000380708 -0.000458119 65 6 -0.000234389 -0.000259018 0.000114328 66 6 -0.000312665 -0.000075450 0.000072833 67 6 -0.000047538 0.000463555 0.000112306 68 6 -0.000204786 -0.000357982 -0.001532481 69 8 0.001006930 0.000408755 0.000395303 70 8 -0.000864028 0.000097038 -0.000202463 71 7 0.000422540 -0.000379049 -0.000772709 72 6 0.000417717 0.000434339 0.000443478 73 6 -0.000343582 -0.000211687 0.000118807 74 6 0.000015114 -0.000188478 0.000563964 75 6 -0.001098918 0.000882098 0.000624410 76 6 -0.000001551 -0.000108687 -0.000042574 77 6 0.000635186 0.000783699 -0.000455757 78 6 -0.000199970 -0.000252568 0.000109988 79 7 -0.000124631 0.000488220 -0.000409371 80 6 -0.000202837 0.000039152 0.001091561 81 6 0.000395320 -0.000061638 -0.000806197 82 6 -0.000196696 -0.000599550 0.000068598 83 6 0.000126816 0.000035198 0.000850945 84 6 0.000090437 -0.000151369 -0.000109248 85 6 0.000201279 -0.000025048 0.000045346 86 6 -0.000008835 -0.000013027 -0.000017405 87 7 -0.000408042 0.000685261 0.000615945 88 6 -0.000522307 -0.000416657 -0.000415827 89 6 0.000641587 0.000068365 -0.000254607 90 6 -0.000165070 -0.000074305 -0.000354159 91 6 0.000676256 -0.000304238 0.000485281 92 6 0.000012455 0.000013966 -0.000077031 93 6 -0.000960355 -0.000063488 -0.000080856 94 6 0.000488837 -0.000069921 -0.000317480 95 6 0.000013443 0.000124880 0.000312014 96 8 -0.000645063 -0.000181039 -0.000050076 97 8 -0.000079690 0.001069794 -0.000365610 98 1 0.000032330 0.000054168 0.000055120 99 1 -0.000029367 0.000031088 -0.000001854 100 1 -0.000004859 -0.000040731 -0.000004609 101 1 -0.000061812 0.000043673 0.000005080 102 1 -0.000069937 0.000010857 0.000049498 103 1 -0.000027095 0.000091137 0.000144064 104 1 -0.000056754 -0.000061751 0.000021392 105 1 -0.000054474 0.000009266 -0.000069031 106 1 -0.000002571 0.000036295 -0.000016091 107 1 -0.000086608 -0.000010944 0.000007543 108 1 -0.000040767 -0.000082893 -0.000103155 109 1 0.000143376 -0.000070801 0.000018439 110 1 0.000061188 -0.000159253 0.000165125 111 1 0.000167792 0.000092357 0.000293555 112 1 0.000004062 0.000045198 -0.000033457 113 1 0.000065510 -0.000002218 -0.000018045 114 1 -0.000043567 0.000042190 0.000052003 115 1 0.000057336 -0.000010800 0.000005785 116 1 0.000086028 0.000030074 0.000025293 117 1 -0.000014204 0.000076580 -0.000046233 118 1 0.000108702 -0.000009397 -0.000128222 119 1 0.000149878 -0.000040149 -0.000032072 120 1 0.000214305 -0.000362832 -0.000167692 121 1 0.000062523 0.000022815 0.000031029 122 1 -0.000094916 -0.000185347 0.000013137 123 1 0.000569578 0.000065977 0.000024442 124 1 -0.000063455 -0.000064775 0.000004781 125 1 -0.000081842 0.000161560 -0.000129279 126 1 0.000034342 -0.000016874 -0.000026736 127 1 0.000403437 0.000624290 -0.000176252 128 1 -0.000007480 0.000077669 -0.000079354 129 1 -0.000111323 -0.000083234 0.000217854 130 6 0.001923199 0.001441242 0.001091862 131 8 -0.001047160 -0.000676734 -0.000561245 132 6 -0.001236446 -0.000208893 0.000045778 133 1 0.000265929 -0.000112307 0.000010389 134 1 0.000007560 -0.000129834 0.000355423 135 1 0.000005205 -0.000450644 -0.000773571 136 7 0.000131242 -0.000344556 -0.000627426 137 1 0.000011706 -0.000218849 0.000397276 138 1 -0.000068202 -0.000122615 0.000160645 139 6 0.001145427 -0.000474150 -0.000163107 140 8 -0.000310198 0.000192059 0.000291102 141 6 -0.000339510 0.000044993 0.000026255 142 1 -0.000029736 -0.000047723 0.000066872 143 1 -0.000015706 -0.000033219 -0.000005716 144 1 -0.000034112 0.000042141 -0.000098575 145 7 0.000777920 0.000198489 -0.000354209 146 1 -0.000045913 -0.000166620 0.000160292 147 1 -0.000069953 -0.000000590 0.000137935 148 6 0.000243301 -0.000383100 0.000010061 149 8 -0.000062314 0.000167766 -0.000179274 150 6 -0.000039699 0.000229295 0.000002525 151 1 -0.000023370 -0.000000034 -0.000247685 152 1 -0.000170561 -0.000093277 -0.000165967 153 1 0.000028643 -0.000010151 0.000166643 154 7 0.001065341 0.000260403 -0.000976603 155 1 -0.000587805 -0.000032755 0.000069103 156 1 0.000065150 0.000067009 -0.000206559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926583 RMS 0.000398537 Leave Link 716 at Tue Apr 1 14:30:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003067175 RMS 0.000478996 Search for a local minimum. Step number 21 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47900D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -3.30D-04 DEPred=-7.37D-04 R= 4.48D-01 Trust test= 4.48D-01 RLast= 2.65D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00125 0.00229 0.00231 0.00235 0.00240 Eigenvalues --- 0.00243 0.00250 0.00259 0.00268 0.00273 Eigenvalues --- 0.00280 0.00301 0.00318 0.00337 0.00373 Eigenvalues --- 0.00423 0.00468 0.00529 0.00532 0.00535 Eigenvalues --- 0.00645 0.00757 0.00770 0.00782 0.00785 Eigenvalues --- 0.00793 0.00858 0.00910 0.00933 0.00953 Eigenvalues --- 0.00987 0.01038 0.01086 0.01094 0.01116 Eigenvalues --- 0.01130 0.01156 0.01193 0.01221 0.01235 Eigenvalues --- 0.01315 0.01345 0.01353 0.01369 0.01391 Eigenvalues --- 0.01412 0.01419 0.01451 0.01465 0.01500 Eigenvalues --- 0.01532 0.01556 0.01575 0.01599 0.01619 Eigenvalues --- 0.01635 0.01661 0.01687 0.01755 0.01794 Eigenvalues --- 0.01872 0.01902 0.01913 0.01936 0.01957 Eigenvalues --- 0.01975 0.01988 0.01994 0.02003 0.02028 Eigenvalues --- 0.02054 0.02067 0.02082 0.02085 0.02112 Eigenvalues --- 0.02145 0.02156 0.02173 0.02203 0.02230 Eigenvalues --- 0.02253 0.02273 0.02302 0.02335 0.02395 Eigenvalues --- 0.02405 0.02469 0.02491 0.02503 0.02922 Eigenvalues --- 0.02989 0.03072 0.03334 0.03431 0.03633 Eigenvalues --- 0.03778 0.03803 0.03911 0.03994 0.04173 Eigenvalues --- 0.04249 0.04270 0.04349 0.04419 0.04508 Eigenvalues --- 0.04629 0.04722 0.04848 0.04888 0.04936 Eigenvalues --- 0.04998 0.05052 0.05119 0.05176 0.05204 Eigenvalues --- 0.05284 0.05343 0.05350 0.05358 0.05403 Eigenvalues --- 0.05419 0.05544 0.05635 0.05668 0.05671 Eigenvalues --- 0.05715 0.05781 0.05886 0.06028 0.06170 Eigenvalues --- 0.06223 0.06330 0.06440 0.06550 0.06696 Eigenvalues --- 0.06768 0.06866 0.06929 0.07024 0.07033 Eigenvalues --- 0.07065 0.07067 0.07077 0.07099 0.07186 Eigenvalues --- 0.07194 0.07200 0.07235 0.07337 0.07367 Eigenvalues --- 0.07376 0.07414 0.07532 0.07537 0.07960 Eigenvalues --- 0.08048 0.08761 0.08976 0.09041 0.09327 Eigenvalues --- 0.09568 0.09607 0.09725 0.09741 0.09894 Eigenvalues --- 0.10189 0.10839 0.11196 0.11458 0.11634 Eigenvalues --- 0.11888 0.12130 0.12442 0.12517 0.12985 Eigenvalues --- 0.13048 0.13091 0.13160 0.13297 0.13383 Eigenvalues --- 0.13541 0.13983 0.14302 0.14683 0.15086 Eigenvalues --- 0.15404 0.15747 0.15759 0.15871 0.15907 Eigenvalues --- 0.15937 0.15974 0.15977 0.15986 0.15993 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16014 0.16023 0.16036 0.16060 0.16091 Eigenvalues --- 0.16109 0.16229 0.16678 0.17106 0.17256 Eigenvalues --- 0.17379 0.17476 0.17873 0.18242 0.18518 Eigenvalues --- 0.18850 0.18993 0.19162 0.19380 0.19654 Eigenvalues --- 0.19918 0.19971 0.20296 0.20743 0.21118 Eigenvalues --- 0.21185 0.21588 0.22031 0.22147 0.22234 Eigenvalues --- 0.22555 0.22595 0.22674 0.22844 0.23000 Eigenvalues --- 0.23129 0.23410 0.23535 0.23660 0.23689 Eigenvalues --- 0.23729 0.23770 0.23845 0.23937 0.24051 Eigenvalues --- 0.24115 0.24232 0.24406 0.24681 0.24763 Eigenvalues --- 0.24801 0.24840 0.24851 0.24871 0.24902 Eigenvalues --- 0.24917 0.24936 0.24947 0.24955 0.24966 Eigenvalues --- 0.24971 0.24979 0.24984 0.24988 0.24990 Eigenvalues --- 0.24992 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25009 0.25070 0.25636 0.26623 0.26641 Eigenvalues --- 0.26836 0.27845 0.28065 0.28089 0.28106 Eigenvalues --- 0.28232 0.28383 0.28465 0.28569 0.28630 Eigenvalues --- 0.28720 0.28906 0.29358 0.29453 0.30113 Eigenvalues --- 0.30539 0.30603 0.30958 0.31288 0.31484 Eigenvalues --- 0.31592 0.31967 0.32116 0.32417 0.32446 Eigenvalues --- 0.32512 0.32617 0.32638 0.33121 0.33572 Eigenvalues --- 0.33822 0.33867 0.33890 0.33895 0.33912 Eigenvalues --- 0.33926 0.33943 0.33951 0.33958 0.33967 Eigenvalues --- 0.33969 0.33974 0.33987 0.34057 0.34119 Eigenvalues --- 0.34142 0.34145 0.34171 0.34175 0.34210 Eigenvalues --- 0.34227 0.34239 0.34245 0.34250 0.34266 Eigenvalues --- 0.34276 0.34307 0.34325 0.34327 0.34336 Eigenvalues --- 0.34343 0.34359 0.34367 0.34373 0.34375 Eigenvalues --- 0.34407 0.34420 0.34423 0.34425 0.34432 Eigenvalues --- 0.34438 0.34450 0.34456 0.34484 0.34522 Eigenvalues --- 0.34528 0.34567 0.34608 0.34618 0.34649 Eigenvalues --- 0.34655 0.34665 0.34673 0.34734 0.34742 Eigenvalues --- 0.34938 0.35262 0.35461 0.35522 0.35585 Eigenvalues --- 0.35631 0.36118 0.36174 0.36293 0.36417 Eigenvalues --- 0.37039 0.37223 0.37284 0.37398 0.37729 Eigenvalues --- 0.37874 0.38708 0.38969 0.39219 0.39784 Eigenvalues --- 0.40795 0.41329 0.41724 0.42303 0.43409 Eigenvalues --- 0.43862 0.43890 0.44567 0.44673 0.45089 Eigenvalues --- 0.45286 0.45368 0.45478 0.45653 0.45942 Eigenvalues --- 0.46000 0.46058 0.46080 0.46268 0.47438 Eigenvalues --- 0.47691 0.48270 0.48600 0.48687 0.48874 Eigenvalues --- 0.49024 0.49275 0.49450 0.50137 0.51289 Eigenvalues --- 0.51395 0.51940 0.52235 0.52325 0.52754 Eigenvalues --- 0.54239 0.54299 0.56172 0.57225 0.58564 Eigenvalues --- 0.64591 0.69965 0.76818 0.82218 0.82822 Eigenvalues --- 0.84825 0.88292 0.89635 0.90782 0.91274 Eigenvalues --- 0.91552 0.92288 0.92952 1.28517 1.50148 Eigenvalues --- 4.52325 32.33205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 RFO step: Lambda=-1.06843781D-03. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -3.30D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1078135623D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 5.15D-02 Info= 0 Equed=N FErr= 5.52D-15 BErr= 2.02D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.95304 0.04696 Iteration 1 RMS(Cart)= 0.04087069 RMS(Int)= 0.00040177 Iteration 2 RMS(Cart)= 0.00083474 RMS(Int)= 0.00004348 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00004348 ITry= 1 IFail=0 DXMaxC= 3.00D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98444 -0.00011 -0.00003 0.00064 0.00061 1.98505 R2 2.74466 0.00045 0.00005 -0.00031 -0.00026 2.74440 R3 2.58738 0.00022 0.00003 -0.00012 -0.00009 2.58729 R4 2.07185 -0.00010 -0.00001 -0.00008 -0.00009 2.07176 R5 2.91426 0.00113 0.00003 0.00093 0.00096 2.91523 R6 2.91768 -0.00067 0.00001 -0.00146 -0.00146 2.91622 R7 2.07475 0.00003 -0.00001 0.00032 0.00031 2.07506 R8 2.06896 -0.00009 0.00000 -0.00041 -0.00040 2.06856 R9 2.88982 -0.00034 -0.00003 -0.00136 -0.00139 2.88842 R10 2.06199 -0.00014 -0.00000 -0.00009 -0.00009 2.06190 R11 2.06665 0.00008 -0.00000 0.00029 0.00029 2.06694 R12 3.48639 -0.00042 -0.00001 -0.00051 -0.00052 3.48587 R13 3.44949 -0.00001 -0.00001 0.00037 0.00036 3.44984 R14 4.70771 -0.00030 -0.00008 -0.00324 -0.00332 4.70439 R15 2.06615 -0.00006 0.00000 -0.00028 -0.00027 2.06587 R16 2.06311 0.00002 -0.00001 0.00025 0.00024 2.06335 R17 2.06705 0.00005 -0.00001 0.00029 0.00028 2.06733 R18 2.32392 -0.00005 0.00001 -0.00011 -0.00010 2.32382 R19 2.56815 0.00062 -0.00002 0.00134 0.00131 2.56946 R20 1.91944 0.00002 0.00000 0.00005 0.00005 1.91948 R21 2.76266 -0.00006 -0.00002 0.00055 0.00054 2.76320 R22 2.59919 -0.00027 -0.00000 -0.00028 -0.00028 2.59891 R23 2.06860 -0.00005 0.00001 -0.00035 -0.00034 2.06826 R24 2.91886 0.00030 0.00005 -0.00114 -0.00109 2.91777 R25 2.90743 0.00022 0.00002 -0.00082 -0.00080 2.90663 R26 2.06943 -0.00002 -0.00002 0.00041 0.00039 2.06982 R27 2.06723 0.00003 0.00001 -0.00019 -0.00017 2.06706 R28 3.46175 0.00056 0.00007 -0.00135 -0.00128 3.46046 R29 3.60226 -0.00021 0.00013 -0.00233 -0.00220 3.60006 R30 2.33378 -0.00079 0.00002 -0.00110 -0.00108 2.33269 R31 2.54690 0.00064 -0.00001 0.00109 0.00108 2.54798 R32 1.91262 0.00010 -0.00000 0.00023 0.00023 1.91285 R33 2.74579 0.00011 -0.00001 0.00056 0.00055 2.74634 R34 2.58432 -0.00004 -0.00002 -0.00008 -0.00010 2.58422 R35 2.06975 0.00002 0.00001 -0.00022 -0.00021 2.06954 R36 2.90597 0.00041 -0.00003 0.00118 0.00116 2.90714 R37 2.91371 -0.00033 -0.00008 0.00158 0.00152 2.91523 R38 2.06782 -0.00002 0.00000 -0.00003 -0.00003 2.06779 R39 2.06633 0.00006 0.00000 0.00006 0.00006 2.06639 R40 3.47876 -0.00001 -0.00002 0.00050 0.00049 3.47926 R41 3.57512 -0.00028 0.00005 -0.00094 -0.00089 3.57423 R42 2.33504 0.00070 0.00002 0.00006 0.00008 2.33513 R43 2.56204 0.00070 0.00001 0.00042 0.00044 2.56248 R44 1.93232 0.00006 0.00003 -0.00052 -0.00049 1.93183 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-1.13794 -0.00061 0.00010 -0.00511 -0.00501 -1.14295 D334 0.98657 0.00001 -0.00002 -0.00069 -0.00071 0.98586 D335 3.11343 -0.00001 0.00001 -0.00221 -0.00220 3.11124 D336 2.00917 -0.00091 0.00009 -0.00608 -0.00600 2.00318 D337 -2.14950 -0.00029 -0.00003 -0.00167 -0.00170 -2.15120 D338 -0.02264 -0.00030 -0.00001 -0.00318 -0.00319 -0.02582 D339 1.13077 -0.00012 0.00003 0.00128 0.00131 1.13208 D340 -3.07521 -0.00013 0.00002 0.00090 0.00093 -3.07428 D341 -0.98989 -0.00012 0.00002 0.00119 0.00121 -0.98868 D342 -1.05775 0.00006 0.00008 -0.00286 -0.00277 -1.06052 D343 1.01946 0.00005 0.00008 -0.00323 -0.00315 1.01631 D344 3.10478 0.00006 0.00007 -0.00294 -0.00287 3.10190 D345 3.07880 0.00008 0.00007 -0.00047 -0.00041 3.07839 D346 -1.12718 0.00007 0.00006 -0.00084 -0.00079 -1.12797 D347 0.95814 0.00008 0.00005 -0.00056 -0.00051 0.95763 D348 0.05656 -0.00039 -0.00006 -0.00019 -0.00025 0.05631 D349 -3.06043 -0.00020 0.00000 0.00044 0.00045 -3.05998 D350 3.11302 -0.00041 -0.00009 0.00016 0.00007 3.11309 D351 -0.00396 -0.00022 -0.00003 0.00078 0.00076 -0.00320 D352 -0.05117 -0.00005 -0.00000 -0.00093 -0.00094 -0.05210 D353 3.06776 0.00013 0.00003 -0.00094 -0.00091 3.06685 D354 -3.10782 -0.00004 0.00002 -0.00135 -0.00133 -3.10915 D355 0.01111 0.00014 0.00006 -0.00136 -0.00131 0.00980 D356 -3.12231 0.00039 0.00004 0.00074 0.00079 -3.12152 D357 -0.02830 0.00028 -0.00009 0.00413 0.00404 -0.02426 D358 -0.00494 0.00021 -0.00002 0.00012 0.00010 -0.00485 D359 3.08907 0.00010 -0.00015 0.00350 0.00335 3.09242 D360 0.01114 -0.00011 0.00005 -0.00090 -0.00085 0.01029 D361 3.13720 -0.00020 0.00004 -0.00370 -0.00366 3.13354 D362 -3.07930 -0.00000 0.00020 -0.00460 -0.00440 -3.08371 D363 0.04676 -0.00010 0.00019 -0.00740 -0.00721 0.03955 D364 -0.87505 0.00008 -0.00018 0.00448 0.00430 -0.87076 D365 1.20664 0.00013 -0.00021 0.00538 0.00517 1.21181 D366 -2.96214 0.00005 -0.00018 0.00421 0.00404 -2.95810 D367 2.20725 -0.00004 -0.00035 0.00874 0.00838 2.21564 D368 -1.99424 0.00000 -0.00038 0.00964 0.00926 -1.98499 D369 0.12017 -0.00007 -0.00035 0.00847 0.00812 0.12829 D370 3.10442 0.00015 -0.00004 0.00144 0.00140 3.10582 D371 -0.01434 -0.00002 -0.00007 0.00146 0.00139 -0.01295 D372 -0.02276 0.00027 -0.00003 0.00406 0.00404 -0.01872 D373 -3.14153 0.00010 -0.00006 0.00408 0.00403 -3.13750 D374 -1.13815 0.00070 -0.00006 0.00507 0.00501 -1.13314 D375 1.01309 0.00033 -0.00006 0.00278 0.00272 1.01581 D376 3.11460 0.00045 -0.00002 0.00349 0.00347 3.11806 D377 1.98546 0.00058 -0.00007 0.00182 0.00175 1.98721 D378 -2.14649 0.00020 -0.00007 -0.00047 -0.00054 -2.14703 D379 -0.04497 0.00033 -0.00003 0.00024 0.00020 -0.04477 D380 1.16096 -0.00036 -0.00001 -0.00068 -0.00070 1.16026 D381 -3.03782 -0.00039 -0.00001 -0.00117 -0.00119 -3.03901 D382 -0.95637 -0.00037 -0.00002 -0.00083 -0.00086 -0.95723 D383 -1.06054 0.00031 0.00002 0.00147 0.00150 -1.05904 D384 1.02387 0.00028 0.00002 0.00098 0.00101 1.02488 D385 3.10532 0.00030 0.00001 0.00132 0.00134 3.10666 D386 3.10435 0.00009 -0.00003 0.00062 0.00060 3.10495 D387 -1.09442 0.00006 -0.00003 0.00013 0.00010 -1.09432 D388 0.98703 0.00008 -0.00003 0.00048 0.00044 0.98746 D389 0.02475 0.00000 0.00007 -0.00067 -0.00060 0.02415 D390 -3.12248 0.00006 -0.00001 0.00265 0.00265 -3.11983 D391 -3.12496 0.00002 0.00011 -0.00197 -0.00187 -3.12683 D392 0.01100 0.00009 0.00003 0.00135 0.00138 0.01238 D393 -0.03436 0.00020 0.00017 -0.00191 -0.00174 -0.03611 D394 3.11741 0.00022 0.00013 0.00307 0.00320 3.12061 D395 3.11545 0.00017 0.00013 -0.00061 -0.00048 3.11497 D396 -0.01597 0.00018 0.00009 0.00438 0.00447 -0.01150 D397 3.13430 -0.00028 -0.00022 -0.00359 -0.00381 3.13050 D398 0.00504 -0.00004 -0.00007 0.00304 0.00297 0.00801 D399 -0.00173 -0.00034 -0.00014 -0.00687 -0.00701 -0.00873 D400 -3.13099 -0.00010 0.00001 -0.00024 -0.00023 -3.13122 D401 -0.00769 0.00043 0.00018 0.00893 0.00911 0.00143 D402 -3.13975 0.00050 0.00027 0.00959 0.00987 -3.12988 D403 3.12095 0.00017 0.00002 0.00195 0.00197 3.12292 D404 -0.01111 0.00024 0.00012 0.00261 0.00273 -0.00838 D405 -0.98897 -0.00016 -0.00002 -0.00638 -0.00639 -0.99537 D406 1.10664 -0.00016 -0.00001 -0.00668 -0.00669 1.09995 D407 -3.08828 -0.00018 -0.00002 -0.00647 -0.00649 -3.09477 D408 2.16771 0.00014 0.00016 0.00174 0.00190 2.16962 D409 -2.01986 0.00014 0.00017 0.00143 0.00161 -2.01825 D410 0.06840 0.00013 0.00016 0.00165 0.00181 0.07021 D411 -3.11641 -0.00040 -0.00022 -0.00380 -0.00402 -3.12042 D412 0.01515 -0.00040 -0.00017 -0.00870 -0.00888 0.00627 D413 0.01628 -0.00044 -0.00030 -0.00442 -0.00472 0.01156 D414 -3.13535 -0.00044 -0.00026 -0.00932 -0.00958 3.13826 D415 1.92688 -0.00029 -0.00012 -0.00708 -0.00720 1.91967 D416 -2.29339 -0.00068 -0.00038 -0.01053 -0.01092 -2.30431 D417 -0.24327 -0.00030 -0.00032 -0.01081 -0.01113 -0.25440 D418 -1.20357 -0.00022 -0.00002 -0.00630 -0.00632 -1.20989 D419 0.85934 -0.00061 -0.00028 -0.00975 -0.01003 0.84931 D420 2.90946 -0.00023 -0.00021 -0.01003 -0.01024 2.89922 D421 2.05726 -0.00116 -0.00193 -0.06942 -0.07135 1.98591 D422 -2.08859 -0.00065 -0.00154 -0.06879 -0.07032 -2.15891 D423 -0.05193 -0.00065 -0.00156 -0.06956 -0.07112 -0.12305 D424 -0.05069 -0.00060 -0.00164 -0.06599 -0.06763 -0.11832 D425 2.08664 -0.00008 -0.00125 -0.06535 -0.06660 2.02004 D426 -2.15988 -0.00008 -0.00127 -0.06613 -0.06740 -2.22728 D427 -2.07026 -0.00074 -0.00165 -0.06580 -0.06745 -2.13770 D428 0.06708 -0.00022 -0.00125 -0.06517 -0.06642 0.00065 D429 2.10374 -0.00022 -0.00127 -0.06594 -0.06721 2.03652 D430 2.97009 0.00034 -0.00181 -0.01546 -0.01726 2.95283 D431 -0.19212 -0.00038 -0.00353 0.04448 0.04094 -0.15118 D432 0.80408 0.00016 -0.00216 -0.01476 -0.01691 0.78717 D433 -2.35814 -0.00056 -0.00388 0.04518 0.04129 -2.31685 D434 -1.16791 0.00003 -0.00216 -0.01513 -0.01728 -1.18520 D435 1.95306 -0.00069 -0.00389 0.04482 0.04092 1.99398 D436 -2.31273 0.00056 0.00190 -0.02130 -0.01940 -2.33213 D437 -0.19676 0.00048 0.00178 -0.01932 -0.01754 -0.21429 D438 1.92070 0.00029 0.00195 -0.02480 -0.02285 1.89785 D439 0.81540 -0.00065 0.00171 -0.06813 -0.06643 0.74897 D440 2.93138 -0.00073 0.00158 -0.06615 -0.06457 2.86681 D441 -1.23435 -0.00091 0.00175 -0.07163 -0.06988 -1.30424 D442 -2.19987 -0.00016 0.00019 -0.01220 -0.01201 -2.21188 D443 -0.07453 -0.00017 0.00020 -0.01232 -0.01212 -0.08665 D444 2.04722 -0.00018 0.00020 -0.01243 -0.01224 2.03498 D445 0.91121 0.00013 0.00034 -0.00271 -0.00237 0.90884 D446 3.03655 0.00011 0.00034 -0.00282 -0.00248 3.03407 D447 -1.12488 0.00011 0.00034 -0.00294 -0.00260 -1.12748 D448 -0.97624 -0.00015 0.00097 -0.03148 -0.03051 -1.00675 D449 1.12282 -0.00017 0.00108 -0.03409 -0.03301 1.08981 D450 -3.07633 -0.00013 0.00103 -0.03282 -0.03178 -3.10811 D451 2.16582 -0.00013 0.00091 -0.02899 -0.02808 2.13775 D452 -2.01830 -0.00015 0.00103 -0.03160 -0.03058 -2.04887 D453 0.06574 -0.00012 0.00098 -0.03033 -0.02935 0.03639 Item Value Threshold Converged? Maximum Force 0.003067 0.002500 NO RMS Force 0.000479 0.001667 YES Maximum Displacement 0.299991 0.010000 NO RMS Displacement 0.040863 0.006667 NO Predicted change in Energy=-5.906609D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 14:30:22 2025, MaxMem= 4026531840 cpu: 7.2 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.677495 -1.667574 2.313106 2 1 0 16.372439 -1.987141 1.593134 3 6 0 15.041417 -0.373721 2.138594 4 1 0 15.059942 0.175784 3.087086 5 6 0 15.753645 0.431628 1.032258 6 1 0 15.916009 -0.235666 0.175445 7 1 0 15.087174 1.237472 0.708753 8 6 0 17.131858 0.981434 1.399025 9 1 0 17.777168 0.175371 1.751665 10 1 0 17.605972 1.414917 0.513782 11 16 0 17.175476 2.261889 2.726140 12 6 0 16.091587 3.531154 1.986620 13 1 0 15.058409 3.175208 1.955651 14 1 0 16.157959 4.413428 2.626454 15 1 0 16.436140 3.794591 0.982287 16 6 0 13.546615 -0.459661 1.764905 17 8 0 12.807111 0.521487 1.816594 18 7 0 21.261387 10.695171 0.062725 19 1 0 21.046232 10.631425 -0.927924 20 6 0 21.081205 9.438936 0.789016 21 1 0 20.096314 9.406759 1.265284 22 6 0 21.233025 8.254997 -0.190386 23 1 0 22.249764 8.238718 -0.597396 24 1 0 21.071067 7.315095 0.345187 25 16 0 20.084478 8.288270 -1.616227 26 6 0 22.096881 9.246756 1.928000 27 8 0 21.754671 8.633186 2.942981 28 7 0 21.397374 9.444475 6.111346 29 1 0 20.450099 9.407890 5.756442 30 6 0 21.830574 8.375746 6.995790 31 1 0 22.071667 8.786154 7.982098 32 6 0 20.747023 7.290519 7.117619 33 1 0 20.574570 6.816870 6.146410 34 1 0 21.101377 6.525937 7.814443 35 16 0 19.141017 7.986095 7.689218 36 6 0 23.142127 7.721129 6.515016 37 8 0 23.995840 7.342626 7.324247 38 7 0 23.252719 7.528515 5.177322 39 1 0 22.605693 7.987825 4.532769 40 6 0 24.476361 6.975174 4.606679 41 1 0 24.870070 6.264718 5.340052 42 6 0 24.226075 6.270756 3.259131 43 1 0 23.893848 7.013541 2.532185 44 1 0 25.195038 5.905708 2.892230 45 6 0 23.226028 5.158836 3.297659 46 7 0 23.534307 3.851262 3.648785 47 1 0 24.443083 3.497652 3.907909 48 6 0 22.399935 3.105097 3.554135 49 1 0 22.350607 2.046239 3.758393 50 7 0 21.384932 3.858011 3.174080 51 6 0 21.883196 5.133512 3.012833 52 1 0 21.245415 5.952251 2.717946 53 6 0 25.473336 8.147009 4.465483 54 8 0 25.622597 8.784522 3.419347 55 26 0 19.482479 3.181929 2.895400 56 6 0 20.376590 -0.028850 3.704209 57 6 0 20.201014 2.547086 -0.377586 58 6 0 18.518962 6.378083 2.069773 59 6 0 18.887423 3.845000 6.184731 60 7 0 20.173876 1.586502 1.871584 61 6 0 20.408246 0.325291 2.354726 62 6 0 20.727067 -0.606223 1.266967 63 6 0 20.752319 0.145771 0.125280 64 6 0 20.383344 1.502842 0.516430 65 6 0 21.013916 -0.294544 -1.283990 66 6 0 20.800766 -2.100258 1.413161 67 6 0 19.385537 -2.729187 1.473070 68 6 0 18.571492 -2.588859 0.157921 69 8 0 19.190759 -2.727098 -0.918742 70 8 0 17.315992 -2.376560 0.281957 71 7 0 19.349584 4.261235 1.165794 72 6 0 19.713481 3.825522 -0.081993 73 6 0 19.523844 4.867182 -1.066066 74 6 0 19.019752 5.957540 -0.384370 75 6 0 18.937120 5.559481 1.016749 76 6 0 19.831713 4.727449 -2.529882 77 6 0 18.617198 7.295844 -0.915182 78 6 0 17.557492 7.265229 -2.025381 79 7 0 18.777799 4.790047 3.930270 80 6 0 18.465024 6.027177 3.418251 81 6 0 18.098962 6.942183 4.479991 82 6 0 18.190871 6.226979 5.654883 83 6 0 18.627964 4.884625 5.284328 84 6 0 17.760774 8.390409 4.265398 85 6 0 17.937243 6.667616 7.064760 86 6 0 16.525066 7.212457 7.325227 87 7 0 19.623587 2.124127 4.606302 88 6 0 19.345759 2.572605 5.871309 89 6 0 19.594650 1.524671 6.855671 90 6 0 20.019088 0.424867 6.162892 91 6 0 20.024799 0.823136 4.750752 92 6 0 19.381310 1.674108 8.332577 93 6 0 20.401329 -0.935581 6.664765 94 6 0 19.404299 -2.068559 6.299321 95 6 0 19.980815 -3.151578 5.311024 96 8 0 19.263434 -4.169572 5.182940 97 8 0 21.108449 -2.904478 4.791662 98 1 0 19.957500 2.511692 8.751696 99 1 0 18.325317 1.859019 8.575531 100 1 0 19.682946 0.766591 8.864261 101 1 0 18.530456 8.883602 3.655960 102 1 0 16.804585 8.519831 3.737997 103 1 0 17.695751 8.934145 5.211261 104 1 0 20.733132 4.124751 -2.689088 105 1 0 19.017622 4.228732 -3.075541 106 1 0 20.003819 5.701130 -2.997664 107 1 0 20.080530 -0.405042 -1.846914 108 1 0 21.664971 0.417257 -1.812587 109 1 0 21.479856 -1.281366 -1.299884 110 1 0 19.051368 -2.585219 7.200162 111 1 0 18.503512 -1.654828 5.828310 112 1 0 16.306196 8.092654 6.714452 113 1 0 15.792911 6.436822 7.075360 114 1 0 16.396040 7.482752 8.380257 115 1 0 17.903608 6.713080 -2.903296 116 1 0 16.661184 6.762425 -1.646176 117 1 0 17.281101 8.279337 -2.338618 118 1 0 19.500591 -3.798369 1.698683 119 1 0 18.826825 -2.307978 2.314705 120 1 0 21.356420 -1.240367 6.216291 121 1 0 20.547255 -0.886811 7.752048 122 1 0 21.321804 -2.529179 0.551117 123 1 0 21.337916 -2.384859 2.325558 124 1 0 18.713703 4.038288 7.238099 125 1 0 18.220407 7.393432 1.829440 126 1 0 20.415916 2.332421 -1.419263 127 1 0 20.653850 -1.049178 3.971870 128 1 0 18.087414 5.820118 7.736035 129 1 0 18.230316 7.914458 -0.102486 130 6 0 15.519195 -2.368388 3.478578 131 8 0 14.763990 -1.994852 4.379965 132 6 0 16.283021 -3.682637 3.538722 133 1 0 15.607776 -4.459326 3.915798 134 1 0 16.672824 -3.972293 2.558616 135 1 0 17.131435 -3.631459 4.235312 136 7 0 13.138817 -1.675269 1.312379 137 1 0 13.772786 -2.459178 1.382817 138 1 0 12.157933 -1.821106 1.129563 139 6 0 20.979000 11.894453 0.673779 140 8 0 20.825460 12.000499 1.883285 141 6 0 20.896981 13.097866 -0.256381 142 1 0 21.564947 13.879104 0.118617 143 1 0 21.159781 12.868638 -1.293657 144 1 0 19.877815 13.497745 -0.227653 145 7 0 23.353216 9.673298 1.687821 146 1 0 24.111914 9.467376 2.341498 147 1 0 23.546348 10.213079 0.857097 148 6 0 22.144502 10.579652 5.958833 149 8 0 23.266438 10.682506 6.452171 150 6 0 21.486452 11.683311 5.149248 151 1 0 21.214196 11.344565 4.144646 152 1 0 20.571889 12.030638 5.646069 153 1 0 22.183990 12.518569 5.066239 154 7 0 26.163308 8.414437 5.606091 155 1 0 25.769077 8.051259 6.474991 156 1 0 26.600899 9.327249 5.649417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334101 0.0150423 0.0136214 Leave Link 202 at Tue Apr 1 14:30:22 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18795.5912912676 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 14:30:22 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75386 LenP2D= 219163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1325 1325 1325 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 14:30:26 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 14:30:26 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.003195 0.017972 0.000463 Rot= 1.000000 -0.000041 -0.000014 0.000194 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99126317948 Leave Link 401 at Tue Apr 1 14:30:37 2025, MaxMem= 4026531840 cpu: 188.9 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86803137069 DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86803137069 IErMin= 1 ErrMin= 1.10D-03 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-03 BMatP= 5.72D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.830 Goal= None Shift= 0.000 GapD= 0.830 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-04 MaxDP=8.73D-03 OVMax= 1.38D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -5072.87832772471 Delta-E= -0.010296354023 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87832772471 IErMin= 2 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 5.72D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.363D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.362D-01 0.104D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=3.82D-03 DE=-1.03D-02 OVMax= 1.55D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.54D-05 CP: 1.00D+00 1.04D+00 E= -5072.87778918607 Delta-E= 0.000538538647 Rises=F Damp=F DIIS: error= 7.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87832772471 IErMin= 2 ErrMin= 2.24D-04 ErrMax= 7.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 2.70D-01 WtEn= 7.30D-01 Coeff-Com: -0.494D-01 0.733D+00 0.316D+00 Coeff-En: 0.000D+00 0.762D+00 0.238D+00 Coeff: -0.134D-01 0.754D+00 0.259D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=2.92D-03 DE= 5.39D-04 OVMax= 1.32D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.03D-06 CP: 1.00D+00 1.07D+00 3.65D-01 E= -5072.87854800666 Delta-E= -0.000758820592 Rises=F Damp=F DIIS: error= 9.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87854800666 IErMin= 4 ErrMin= 9.72D-05 ErrMax= 9.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-01 0.348D+00 0.134D+00 0.545D+00 Coeff: -0.279D-01 0.348D+00 0.134D+00 0.545D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.42D-06 MaxDP=7.65D-04 DE=-7.59D-04 OVMax= 2.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.93D-06 CP: 1.00D+00 1.07D+00 3.84D-01 5.62D-01 E= -5072.87855547107 Delta-E= -0.000007464409 Rises=F Damp=F DIIS: error= 8.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87855547107 IErMin= 5 ErrMin= 8.63D-05 ErrMax= 8.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.111D+00 0.354D-01 0.429D+00 0.436D+00 Coeff: -0.104D-01 0.111D+00 0.354D-01 0.429D+00 0.436D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=5.00D-04 DE=-7.46D-06 OVMax= 1.57D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.08D+00 3.61D-01 7.39D-01 5.86D-01 E= -5072.87856571780 Delta-E= -0.000010246735 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87856571780 IErMin= 6 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.476D-01 0.127D-01 0.283D+00 0.356D+00 0.306D+00 Coeff: -0.508D-02 0.476D-01 0.127D-01 0.283D+00 0.356D+00 0.306D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=3.56D-04 DE=-1.02D-05 OVMax= 6.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.08D+00 3.62D-01 7.67D-01 6.29D-01 CP: 5.65D-01 E= -5072.87856739293 Delta-E= -0.000001675126 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87856739293 IErMin= 7 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 3.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.149D-03-0.221D-02 0.106D+00 0.183D+00 0.315D+00 Coeff-Com: 0.399D+00 Coeff: -0.734D-03 0.149D-03-0.221D-02 0.106D+00 0.183D+00 0.315D+00 Coeff: 0.399D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=2.11D-04 DE=-1.68D-06 OVMax= 3.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 1.08D+00 3.68D-01 7.70D-01 6.77D-01 CP: 6.55D-01 6.08D-01 E= -5072.87856819871 Delta-E= -0.000000805780 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87856819871 IErMin= 8 ErrMin= 8.11D-06 ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-03-0.126D-01-0.485D-02 0.571D-02 0.438D-01 0.152D+00 Coeff-Com: 0.292D+00 0.523D+00 Coeff: 0.746D-03-0.126D-01-0.485D-02 0.571D-02 0.438D-01 0.152D+00 Coeff: 0.292D+00 0.523D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=1.31D-04 DE=-8.06D-07 OVMax= 2.35D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.08D+00 3.69D-01 7.80D-01 6.88D-01 CP: 7.37D-01 7.86D-01 9.51D-01 E= -5072.87856839264 Delta-E= -0.000000193933 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87856839264 IErMin= 9 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-03-0.718D-02-0.222D-02-0.198D-01-0.148D-01 0.171D-01 Coeff-Com: 0.756D-01 0.297D+00 0.654D+00 Coeff: 0.572D-03-0.718D-02-0.222D-02-0.198D-01-0.148D-01 0.171D-01 Coeff: 0.756D-01 0.297D+00 0.654D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.08D-04 DE=-1.94D-07 OVMax= 2.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.08D+00 3.69D-01 7.83D-01 7.07D-01 CP: 7.83D-01 8.87D-01 1.27D+00 1.14D+00 E= -5072.87856847826 Delta-E= -0.000000085616 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87856847826 IErMin=10 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04 0.170D-02 0.975D-03-0.170D-01-0.335D-01-0.678D-01 Coeff-Com: -0.987D-01-0.645D-01 0.462D+00 0.817D+00 Coeff: 0.168D-04 0.170D-02 0.975D-03-0.170D-01-0.335D-01-0.678D-01 Coeff: -0.987D-01-0.645D-01 0.462D+00 0.817D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=1.37D-04 DE=-8.56D-08 OVMax= 2.59D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.08D+00 3.69D-01 7.88D-01 7.19D-01 CP: 8.43D-01 1.01D+00 1.58D+00 1.75D+00 1.07D+00 E= -5072.87856854379 Delta-E= -0.000000065531 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87856854379 IErMin=11 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 9.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-03 0.549D-02 0.207D-02-0.400D-02-0.212D-01-0.692D-01 Coeff-Com: -0.126D+00-0.222D+00 0.405D-01 0.701D+00 0.693D+00 Coeff: -0.294D-03 0.549D-02 0.207D-02-0.400D-02-0.212D-01-0.692D-01 Coeff: -0.126D+00-0.222D+00 0.405D-01 0.701D+00 0.693D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=1.16D-04 DE=-6.55D-08 OVMax= 2.08D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.44D-08 CP: 1.00D+00 1.08D+00 3.70D-01 7.92D-01 7.31D-01 CP: 8.82D-01 1.10D+00 1.87D+00 2.14D+00 1.64D+00 CP: 9.55D-01 E= -5072.87856857241 Delta-E= -0.000000028620 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87856857241 IErMin=12 ErrMin= 9.90D-07 ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.289D-02 0.101D-02 0.140D-02-0.491D-02-0.257D-01 Coeff-Com: -0.504D-01-0.119D+00-0.893D-01 0.221D+00 0.423D+00 0.640D+00 Coeff: -0.180D-03 0.289D-02 0.101D-02 0.140D-02-0.491D-02-0.257D-01 Coeff: -0.504D-01-0.119D+00-0.893D-01 0.221D+00 0.423D+00 0.640D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=4.47D-05 DE=-2.86D-08 OVMax= 6.77D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.08D+00 3.70D-01 7.93D-01 7.34D-01 CP: 8.95D-01 1.14D+00 1.95D+00 2.32D+00 1.79D+00 CP: 1.18D+00 8.87D-01 E= -5072.87856857593 Delta-E= -0.000000003522 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87856857593 IErMin=13 ErrMin= 5.83D-07 ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-04 0.623D-03 0.175D-03 0.199D-02 0.189D-02-0.850D-03 Coeff-Com: -0.372D-02-0.286D-01-0.700D-01-0.175D-01 0.125D+00 0.429D+00 Coeff-Com: 0.562D+00 Coeff: -0.517D-04 0.623D-03 0.175D-03 0.199D-02 0.189D-02-0.850D-03 Coeff: -0.372D-02-0.286D-01-0.700D-01-0.175D-01 0.125D+00 0.429D+00 Coeff: 0.562D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=1.65D-05 DE=-3.52D-09 OVMax= 1.87D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.08D+00 3.70D-01 7.93D-01 7.35D-01 CP: 9.00D-01 1.15D+00 1.98D+00 2.37D+00 1.85D+00 CP: 1.24D+00 1.10D+00 7.56D-01 E= -5072.87856857544 Delta-E= 0.000000000487 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.87856857593 IErMin=14 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-06-0.161D-03-0.843D-04 0.108D-02 0.237D-02 0.482D-02 Coeff-Com: 0.813D-02 0.492D-02-0.308D-01-0.597D-01-0.864D-03 0.170D+00 Coeff-Com: 0.405D+00 0.495D+00 Coeff: -0.397D-06-0.161D-03-0.843D-04 0.108D-02 0.237D-02 0.482D-02 Coeff: 0.813D-02 0.492D-02-0.308D-01-0.597D-01-0.864D-03 0.170D+00 Coeff: 0.405D+00 0.495D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=6.47D-06 DE= 4.87D-10 OVMax= 8.70D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.08D+00 3.70D-01 7.93D-01 7.35D-01 CP: 9.01D-01 1.15D+00 1.99D+00 2.38D+00 1.87D+00 CP: 1.28D+00 1.14D+00 9.86D-01 7.49D-01 E= -5072.87856857649 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87856857649 IErMin=15 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 9.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.251D-03-0.101D-03 0.398D-03 0.138D-02 0.376D-02 Coeff-Com: 0.686D-02 0.959D-02-0.803D-02-0.405D-01-0.268D-01 0.341D-01 Coeff-Com: 0.181D+00 0.362D+00 0.477D+00 Coeff: 0.105D-04-0.251D-03-0.101D-03 0.398D-03 0.138D-02 0.376D-02 Coeff: 0.686D-02 0.959D-02-0.803D-02-0.405D-01-0.268D-01 0.341D-01 Coeff: 0.181D+00 0.362D+00 0.477D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=3.42D-06 DE=-1.05D-09 OVMax= 4.42D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.98D-09 CP: 1.00D+00 1.08D+00 3.70D-01 7.93D-01 7.35D-01 CP: 9.01D-01 1.15D+00 1.99D+00 2.38D+00 1.88D+00 CP: 1.29D+00 1.18D+00 1.02D+00 1.04D+00 9.14D-01 E= -5072.87856857478 Delta-E= 0.000000001710 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87856857649 IErMin=16 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 2.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-05-0.112D-03-0.365D-04-0.243D-03-0.163D-03 0.362D-03 Coeff-Com: 0.107D-02 0.458D-02 0.991D-02 0.190D-03-0.200D-01-0.625D-01 Coeff-Com: -0.721D-01 0.194D-01 0.369D+00 0.751D+00 Coeff: 0.864D-05-0.112D-03-0.365D-04-0.243D-03-0.163D-03 0.362D-03 Coeff: 0.107D-02 0.458D-02 0.991D-02 0.190D-03-0.200D-01-0.625D-01 Coeff: -0.721D-01 0.194D-01 0.369D+00 0.751D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.23D-09 MaxDP=4.41D-06 DE= 1.71D-09 OVMax= 5.04D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.04D-09 CP: 1.00D+00 1.08D+00 3.70D-01 7.93D-01 7.35D-01 CP: 9.01D-01 1.15D+00 1.99D+00 2.39D+00 1.88D+00 CP: 1.31D+00 1.22D+00 1.14D+00 1.23D+00 1.44D+00 CP: 1.16D+00 E= -5072.87856857663 Delta-E= -0.000000001844 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.87856857663 IErMin=17 ErrMin= 7.60D-08 ErrMax= 7.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 8.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-06 0.863D-04 0.430D-04-0.443D-03-0.102D-02-0.221D-02 Coeff-Com: -0.363D-02-0.293D-02 0.122D-01 0.259D-01 0.299D-02-0.652D-01 Coeff-Com: -0.164D+00-0.209D+00-0.404D-01 0.523D+00 0.924D+00 Coeff: -0.847D-06 0.863D-04 0.430D-04-0.443D-03-0.102D-02-0.221D-02 Coeff: -0.363D-02-0.293D-02 0.122D-01 0.259D-01 0.299D-02-0.652D-01 Coeff: -0.164D+00-0.209D+00-0.404D-01 0.523D+00 0.924D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=4.73D-06 DE=-1.84D-09 OVMax= 5.26D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.99D-09 CP: 1.00D+00 1.08D+00 3.70D-01 7.93D-01 7.35D-01 CP: 9.01D-01 1.15D+00 1.99D+00 2.39D+00 1.89D+00 CP: 1.32D+00 1.25D+00 1.24D+00 1.51D+00 1.90D+00 CP: 1.83D+00 1.23D+00 E= -5072.87856857732 Delta-E= -0.000000000688 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.87856857732 IErMin=18 ErrMin= 3.05D-08 ErrMax= 3.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 3.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-05 0.828D-04 0.357D-04-0.170D-03-0.517D-03-0.136D-02 Coeff-Com: -0.238D-02-0.306D-02 0.368D-02 0.146D-01 0.802D-02-0.167D-01 Coeff-Com: -0.714D-01-0.126D+00-0.146D+00 0.472D-01 0.550D+00 0.744D+00 Coeff: -0.310D-05 0.828D-04 0.357D-04-0.170D-03-0.517D-03-0.136D-02 Coeff: -0.238D-02-0.306D-02 0.368D-02 0.146D-01 0.802D-02-0.167D-01 Coeff: -0.714D-01-0.126D+00-0.146D+00 0.472D-01 0.550D+00 0.744D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=2.13D-06 DE=-6.88D-10 OVMax= 2.44D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 8.89D-10 CP: 1.00D+00 1.08D+00 3.70D-01 7.93D-01 7.35D-01 CP: 9.01D-01 1.15D+00 1.99D+00 2.39D+00 1.89D+00 CP: 1.32D+00 1.27D+00 1.29D+00 1.62D+00 2.14D+00 CP: 2.10D+00 1.58D+00 9.28D-01 E= -5072.87856857648 Delta-E= 0.000000000837 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -5072.87856857732 IErMin=19 ErrMin= 1.16D-08 ErrMax= 1.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 9.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-05 0.380D-04 0.156D-04-0.384D-04-0.166D-03-0.502D-03 Coeff-Com: -0.921D-03-0.138D-02 0.404D-03 0.504D-02 0.443D-02-0.354D-03 Coeff-Com: -0.194D-01-0.461D-01-0.844D-01-0.512D-01 0.199D+00 0.462D+00 Coeff-Com: 0.534D+00 Coeff: -0.180D-05 0.380D-04 0.156D-04-0.384D-04-0.166D-03-0.502D-03 Coeff: -0.921D-03-0.138D-02 0.404D-03 0.504D-02 0.443D-02-0.354D-03 Coeff: -0.194D-01-0.461D-01-0.844D-01-0.512D-01 0.199D+00 0.462D+00 Coeff: 0.534D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.05D-09 MaxDP=4.11D-07 DE= 8.37D-10 OVMax= 5.08D-07 SCF Done: E(RB3LYP) = -5072.87856858 A.U. after 19 cycles NFock= 19 Conv=0.10D-08 -V/T= 2.0158 KE= 4.994053413779D+03 PE=-4.957564282722D+04 EE= 2.071311955360D+04 Leave Link 502 at Tue Apr 1 14:38:01 2025, MaxMem= 4026531840 cpu: 7988.6 elap: 444.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 14:38:02 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75386 LenP2D= 219163. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 14:38:02 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 14:38:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 14:39:22 2025, MaxMem= 4026531840 cpu: 1428.7 elap: 79.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05384249D+01 6.94723420D-01-1.32458356D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000425402 0.000612959 0.002341458 2 1 0.000860745 0.000135293 0.000238953 3 6 -0.000184543 -0.000264268 -0.000168308 4 1 0.000024811 0.000101391 -0.000187944 5 6 -0.000043526 -0.000197804 -0.000162716 6 1 -0.000151304 0.000038944 0.000109715 7 1 0.000032966 0.000191590 0.000019834 8 6 0.000119039 0.000399274 -0.000546297 9 1 -0.000085243 0.000222946 0.000237273 10 1 0.000098043 -0.000105222 0.000077016 11 16 -0.000344674 0.000405889 0.000295477 12 6 0.000094849 -0.000199482 -0.000376019 13 1 -0.000050469 -0.000039492 0.000112594 14 1 0.000109491 -0.000091435 0.000054451 15 1 0.000003446 0.000016228 0.000008580 16 6 -0.000070153 0.000127278 0.000900576 17 8 0.000002131 -0.000137771 -0.000199139 18 7 0.000053386 0.000705249 0.000848808 19 1 0.000094174 -0.000252417 -0.000101022 20 6 -0.000013489 0.000229324 -0.000247851 21 1 -0.000103136 0.000019978 -0.000016673 22 6 -0.000071027 -0.000241554 0.000002051 23 1 -0.000227210 0.000279301 0.000021974 24 1 0.000213422 -0.000187601 0.000020627 25 16 -0.000024681 -0.000548227 -0.000196881 26 6 -0.000062317 -0.000207619 -0.000257554 27 8 -0.000410821 0.000649740 -0.000901892 28 7 0.000492352 -0.000091519 -0.000182790 29 1 0.000060934 0.000061270 0.000163112 30 6 0.000510334 0.000504653 -0.000127881 31 1 -0.000056226 0.000033198 0.000244716 32 6 0.000503726 -0.000119035 -0.000020476 33 1 0.000013303 0.000100554 0.000014377 34 1 -0.000046341 0.000000350 0.000010662 35 16 0.000058624 -0.000062550 -0.000195160 36 6 -0.000143487 -0.002113162 -0.000102204 37 8 0.000505660 0.000958050 0.000741939 38 7 0.000028800 0.000296682 0.000532340 39 1 -0.000182561 0.000049889 -0.000404043 40 6 -0.000592811 0.000754906 0.000586550 41 1 -0.000140347 0.000076700 -0.000032642 42 6 0.000072882 0.000089843 -0.000012418 43 1 0.000048815 0.000335071 -0.000269821 44 1 0.000050898 -0.000013381 0.000020159 45 6 -0.000114329 0.000230542 0.000177686 46 7 0.000040131 -0.000081744 -0.000352795 47 1 -0.000023837 0.000007724 -0.000061146 48 6 -0.000113491 -0.000067432 0.000395185 49 1 -0.000031001 -0.000035481 0.000017529 50 7 0.000230595 -0.000264347 -0.000193770 51 6 -0.000099943 0.000001967 -0.000054570 52 1 0.000041228 -0.000044038 0.000089328 53 6 0.001317120 -0.002363339 -0.001412380 54 8 -0.001001970 0.000982281 0.000722503 55 26 -0.000191468 -0.000375943 0.000178146 56 6 0.000032212 0.000714302 -0.000197548 57 6 0.000135058 -0.000034978 -0.000088752 58 6 0.000180805 -0.000117750 -0.000415545 59 6 -0.000021830 0.000113696 -0.000149033 60 7 0.000097847 -0.000365872 -0.000161263 61 6 0.000184135 0.000251050 -0.000032097 62 6 -0.000304368 -0.000353081 0.000377723 63 6 -0.000058127 0.000217130 -0.000053024 64 6 0.000357427 0.000330747 -0.000044975 65 6 -0.000122776 -0.000089690 -0.000003436 66 6 -0.000106946 -0.000234345 0.000137355 67 6 0.000121750 0.000492978 -0.000131284 68 6 0.000532844 -0.000457781 -0.000692026 69 8 0.000030168 0.000321983 0.000047169 70 8 0.000247300 -0.000343605 -0.001078940 71 7 -0.000035517 -0.000160886 -0.000405403 72 6 0.000733620 0.000564874 0.000271761 73 6 -0.000648159 -0.000333694 -0.000071854 74 6 0.000316293 0.000035427 0.000151903 75 6 -0.000716396 0.000191704 0.000271649 76 6 -0.000054500 -0.000054479 -0.000054103 77 6 0.000331965 0.000512764 0.000091137 78 6 0.000055314 -0.000157783 0.000057250 79 7 -0.000032934 0.000168379 -0.000361024 80 6 -0.000120820 -0.000204687 0.000736996 81 6 0.000179271 -0.000079188 -0.000309554 82 6 -0.000226337 -0.000323320 -0.000030318 83 6 0.000207225 0.000122807 0.000327386 84 6 -0.000013251 -0.000107925 0.000053832 85 6 0.000073715 0.000118878 -0.000073999 86 6 -0.000100316 -0.000023077 0.000033342 87 7 -0.000067062 0.000399259 0.000605388 88 6 0.000112413 -0.000215072 -0.000396449 89 6 -0.000220167 -0.000273738 -0.000108635 90 6 0.000445406 0.000536061 -0.000266597 91 6 -0.000110076 -0.000224215 -0.000474648 92 6 -0.000016774 0.000012457 0.000035172 93 6 -0.000065994 -0.000237718 -0.000332907 94 6 -0.001083554 0.001158636 -0.002510843 95 6 0.003493781 -0.004476908 0.008173151 96 8 -0.001431765 0.001500703 -0.002812476 97 8 -0.000998918 0.000959248 -0.002141477 98 1 -0.000001292 0.000023639 0.000057406 99 1 0.000000936 0.000023130 0.000035254 100 1 0.000008291 -0.000038458 0.000021025 101 1 -0.000028801 0.000088384 -0.000029607 102 1 -0.000017164 0.000021231 0.000010576 103 1 0.000030131 0.000064318 0.000004586 104 1 -0.000062289 -0.000029797 0.000041546 105 1 -0.000013355 0.000021956 -0.000098341 106 1 -0.000004639 0.000053030 -0.000022858 107 1 0.000006618 -0.000092412 -0.000026362 108 1 -0.000025625 -0.000008321 -0.000016356 109 1 0.000033615 0.000055117 -0.000017007 110 1 0.000593517 -0.000575642 -0.000389124 111 1 -0.000394733 0.000353720 0.000594737 112 1 0.000006776 -0.000031192 0.000054151 113 1 -0.000011480 -0.000002900 0.000025660 114 1 -0.000082334 0.000048229 0.000070566 115 1 0.000037723 0.000011371 0.000000815 116 1 0.000046953 0.000035794 0.000019360 117 1 -0.000029925 0.000049479 -0.000063094 118 1 0.000082417 0.000143939 -0.000012775 119 1 0.000259190 0.000077546 0.000005471 120 1 0.000043373 0.000064257 0.000219062 121 1 -0.000326497 0.000172458 0.000050315 122 1 -0.000146110 0.000040666 -0.000130529 123 1 -0.000375457 0.000058788 0.000112105 124 1 0.000002508 0.000019869 0.000004858 125 1 -0.000111834 0.000036935 -0.000019691 126 1 -0.000014901 0.000037370 0.000019515 127 1 0.000041322 -0.000542285 -0.000151210 128 1 0.000021921 0.000040725 -0.000100866 129 1 -0.000275121 -0.000210672 0.000081409 130 6 -0.003027906 -0.001989541 -0.002153678 131 8 0.000796274 0.000908825 0.001000279 132 6 0.000705770 0.000253825 0.000638012 133 1 -0.000338276 0.000219902 -0.000104104 134 1 -0.000052438 0.000030745 0.000051152 135 1 0.000582570 0.000331359 -0.000033869 136 7 -0.000068947 0.000065676 -0.001099205 137 1 -0.000113798 -0.000061297 0.000403156 138 1 -0.000092745 -0.000118315 0.000191611 139 6 0.000055547 -0.000586863 -0.000735148 140 8 0.000046772 0.000213449 -0.000103035 141 6 0.000132145 0.000090599 0.000150445 142 1 -0.000051949 0.000037175 0.000002549 143 1 0.000007601 -0.000034816 0.000016228 144 1 -0.000033337 -0.000058320 -0.000023688 145 7 0.000332710 0.000339697 0.000254894 146 1 0.000128137 -0.000541202 -0.000112906 147 1 -0.000033114 -0.000018423 0.000056141 148 6 -0.000363090 0.000107265 0.000375285 149 8 0.000050327 -0.000304451 -0.000192761 150 6 0.000086592 -0.000322266 0.000035161 151 1 0.000155541 0.000291444 0.000233742 152 1 -0.000141972 -0.000078861 -0.000036471 153 1 -0.000024736 -0.000029095 0.000007780 154 7 -0.000410214 0.000410896 0.000942071 155 1 -0.000570302 0.000491595 -0.000608927 156 1 0.000110241 -0.000026774 0.000122459 ------------------------------------------------------------------- Cartesian Forces: Max 0.008173151 RMS 0.000657733 Leave Link 716 at Tue Apr 1 14:39:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004530243 RMS 0.000793300 Search for a local minimum. Step number 22 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79330D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= 7.95D-05 DEPred=-5.91D-04 R=-1.35D-01 Trust test=-1.35D-01 RLast= 3.26D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 ITU= -1 0 Eigenvalues --- 0.00107 0.00230 0.00231 0.00239 0.00240 Eigenvalues --- 0.00249 0.00259 0.00267 0.00268 0.00274 Eigenvalues --- 0.00287 0.00307 0.00317 0.00337 0.00389 Eigenvalues --- 0.00421 0.00468 0.00519 0.00534 0.00541 Eigenvalues --- 0.00698 0.00758 0.00769 0.00782 0.00785 Eigenvalues --- 0.00792 0.00850 0.00917 0.00935 0.00965 Eigenvalues --- 0.00991 0.01042 0.01086 0.01094 0.01117 Eigenvalues --- 0.01131 0.01158 0.01208 0.01230 0.01248 Eigenvalues --- 0.01309 0.01344 0.01360 0.01365 0.01398 Eigenvalues --- 0.01416 0.01420 0.01460 0.01477 0.01508 Eigenvalues --- 0.01535 0.01555 0.01575 0.01598 0.01628 Eigenvalues --- 0.01636 0.01674 0.01753 0.01789 0.01810 Eigenvalues --- 0.01886 0.01900 0.01926 0.01939 0.01950 Eigenvalues --- 0.01974 0.01987 0.01994 0.02019 0.02031 Eigenvalues --- 0.02053 0.02065 0.02078 0.02087 0.02128 Eigenvalues --- 0.02147 0.02157 0.02192 0.02223 0.02252 Eigenvalues --- 0.02259 0.02292 0.02325 0.02354 0.02399 Eigenvalues --- 0.02441 0.02488 0.02496 0.02785 0.02932 Eigenvalues --- 0.02991 0.03061 0.03330 0.03427 0.03616 Eigenvalues --- 0.03774 0.03815 0.03934 0.04079 0.04210 Eigenvalues --- 0.04259 0.04270 0.04371 0.04470 0.04592 Eigenvalues --- 0.04628 0.04727 0.04864 0.04875 0.04933 Eigenvalues --- 0.05021 0.05065 0.05111 0.05166 0.05272 Eigenvalues --- 0.05305 0.05348 0.05357 0.05404 0.05406 Eigenvalues --- 0.05533 0.05626 0.05661 0.05672 0.05674 Eigenvalues --- 0.05735 0.05878 0.05918 0.06099 0.06168 Eigenvalues --- 0.06317 0.06379 0.06500 0.06593 0.06728 Eigenvalues --- 0.06867 0.06933 0.07021 0.07024 0.07064 Eigenvalues --- 0.07070 0.07073 0.07094 0.07101 0.07185 Eigenvalues --- 0.07189 0.07209 0.07229 0.07332 0.07345 Eigenvalues --- 0.07367 0.07521 0.07535 0.07645 0.07965 Eigenvalues --- 0.08027 0.08760 0.08958 0.09048 0.09323 Eigenvalues --- 0.09584 0.09616 0.09721 0.09754 0.09926 Eigenvalues --- 0.10208 0.10880 0.11200 0.11469 0.11652 Eigenvalues --- 0.11881 0.12107 0.12464 0.12548 0.12999 Eigenvalues --- 0.13041 0.13096 0.13215 0.13324 0.13432 Eigenvalues --- 0.13573 0.14032 0.14295 0.14661 0.15080 Eigenvalues --- 0.15400 0.15754 0.15767 0.15872 0.15889 Eigenvalues --- 0.15947 0.15983 0.15986 0.15991 0.15992 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16013 0.16016 Eigenvalues --- 0.16018 0.16035 0.16072 0.16089 0.16099 Eigenvalues --- 0.16139 0.16218 0.16681 0.17199 0.17255 Eigenvalues --- 0.17361 0.17530 0.17846 0.18232 0.18594 Eigenvalues --- 0.18854 0.18998 0.19161 0.19388 0.19650 Eigenvalues --- 0.19917 0.20005 0.20274 0.20629 0.21097 Eigenvalues --- 0.21178 0.21617 0.22033 0.22136 0.22244 Eigenvalues --- 0.22550 0.22569 0.22680 0.22850 0.22996 Eigenvalues --- 0.23152 0.23533 0.23584 0.23660 0.23686 Eigenvalues --- 0.23726 0.23767 0.23841 0.23976 0.24047 Eigenvalues --- 0.24136 0.24241 0.24414 0.24652 0.24796 Eigenvalues --- 0.24800 0.24842 0.24858 0.24872 0.24898 Eigenvalues --- 0.24910 0.24934 0.24944 0.24952 0.24961 Eigenvalues --- 0.24972 0.24979 0.24986 0.24989 0.24993 Eigenvalues --- 0.24996 0.24999 0.24999 0.25000 0.25008 Eigenvalues --- 0.25065 0.25336 0.25591 0.26421 0.26639 Eigenvalues --- 0.26933 0.27871 0.28057 0.28083 0.28121 Eigenvalues --- 0.28282 0.28377 0.28496 0.28543 0.28628 Eigenvalues --- 0.28722 0.28791 0.29346 0.29448 0.30103 Eigenvalues --- 0.30551 0.30613 0.30956 0.31279 0.31531 Eigenvalues --- 0.31655 0.31945 0.32175 0.32418 0.32449 Eigenvalues --- 0.32514 0.32617 0.32652 0.33148 0.33577 Eigenvalues --- 0.33801 0.33867 0.33890 0.33899 0.33924 Eigenvalues --- 0.33928 0.33943 0.33954 0.33958 0.33966 Eigenvalues --- 0.33968 0.33973 0.33986 0.34051 0.34114 Eigenvalues --- 0.34142 0.34149 0.34169 0.34176 0.34210 Eigenvalues --- 0.34226 0.34238 0.34246 0.34249 0.34266 Eigenvalues --- 0.34275 0.34302 0.34325 0.34327 0.34336 Eigenvalues --- 0.34345 0.34359 0.34368 0.34373 0.34374 Eigenvalues --- 0.34407 0.34421 0.34423 0.34426 0.34436 Eigenvalues --- 0.34450 0.34456 0.34466 0.34487 0.34521 Eigenvalues --- 0.34529 0.34567 0.34608 0.34622 0.34648 Eigenvalues --- 0.34655 0.34665 0.34672 0.34728 0.34741 Eigenvalues --- 0.34934 0.35265 0.35465 0.35538 0.35585 Eigenvalues --- 0.35631 0.36104 0.36158 0.36291 0.36429 Eigenvalues --- 0.37138 0.37209 0.37350 0.37401 0.37676 Eigenvalues --- 0.37892 0.38710 0.39109 0.39240 0.39787 Eigenvalues --- 0.40979 0.41547 0.41734 0.42307 0.43449 Eigenvalues --- 0.43848 0.44202 0.44542 0.44692 0.45219 Eigenvalues --- 0.45364 0.45477 0.45510 0.45725 0.45943 Eigenvalues --- 0.46000 0.46065 0.46073 0.46161 0.47417 Eigenvalues --- 0.47706 0.48309 0.48585 0.48706 0.48903 Eigenvalues --- 0.49030 0.49314 0.49712 0.50145 0.51279 Eigenvalues --- 0.51450 0.52022 0.52232 0.52349 0.52820 Eigenvalues --- 0.54261 0.54344 0.56437 0.58482 0.61103 Eigenvalues --- 0.63461 0.70523 0.76818 0.82247 0.82821 Eigenvalues --- 0.84844 0.88437 0.89638 0.90767 0.91278 Eigenvalues --- 0.91572 0.92287 0.92935 1.28959 1.49991 Eigenvalues --- 4.57917 32.34542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 RFO step: Lambda=-1.09850065D-03. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=T DC= 7.95D-05 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5983378637D-02 NUsed= 3 OKEnD=T EnDIS=T InvSVX: RCond= 1.68D-02 Info= 0 Equed=N FErr= 3.19D-15 BErr= 4.91D-17 EnCoef did 1 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.43004 0.27708 0.29288 Iteration 1 RMS(Cart)= 0.04218497 RMS(Int)= 0.00025204 Iteration 2 RMS(Cart)= 0.00079018 RMS(Int)= 0.00002664 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002664 ITry= 1 IFail=0 DXMaxC= 3.64D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98505 0.00036 -0.00052 0.00139 0.00087 1.98592 R2 2.74440 -0.00023 0.00045 -0.00104 -0.00060 2.74381 R3 2.58729 -0.00023 0.00026 -0.00128 -0.00102 2.58626 R4 2.07176 -0.00011 -0.00000 -0.00019 -0.00020 2.07156 R5 2.91523 0.00145 -0.00038 0.00030 -0.00008 2.91515 R6 2.91622 0.00029 0.00088 -0.00045 0.00043 2.91665 R7 2.07506 -0.00013 -0.00023 0.00007 -0.00017 2.07490 R8 2.06856 0.00012 0.00025 0.00010 0.00035 2.06891 R9 2.88842 0.00013 0.00060 0.00056 0.00116 2.88958 R10 2.06190 -0.00014 0.00003 -0.00019 -0.00016 2.06174 R11 2.06694 -0.00006 -0.00018 0.00006 -0.00012 2.06682 R12 3.48587 -0.00164 0.00022 0.00008 0.00030 3.48616 R13 3.44984 -0.00023 -0.00029 -0.00021 -0.00050 3.44935 R14 4.70439 0.00029 0.00137 0.00122 0.00258 4.70697 R15 2.06587 0.00006 0.00018 -0.00008 0.00010 2.06598 R16 2.06335 -0.00004 -0.00019 0.00008 -0.00011 2.06324 R17 2.06733 -0.00000 -0.00020 0.00015 -0.00006 2.06727 R18 2.32382 -0.00012 0.00012 -0.00030 -0.00018 2.32364 R19 2.56946 0.00035 -0.00090 0.00128 0.00037 2.56983 R20 1.91948 0.00009 -0.00002 0.00008 0.00005 1.91954 R21 2.76320 0.00011 -0.00041 0.00016 -0.00025 2.76295 R22 2.59891 -0.00063 0.00013 -0.00033 -0.00020 2.59871 R23 2.06826 0.00008 0.00025 -0.00006 0.00019 2.06845 R24 2.91777 -0.00031 0.00092 -0.00036 0.00055 2.91832 R25 2.90663 -0.00077 0.00058 -0.00076 -0.00018 2.90645 R26 2.06982 -0.00022 -0.00035 0.00001 -0.00033 2.06948 R27 2.06706 0.00014 0.00019 0.00002 0.00021 2.06727 R28 3.46046 -0.00084 0.00115 -0.00056 0.00060 3.46106 R29 3.60006 0.00045 0.00207 -0.00102 0.00105 3.60111 R30 2.33269 -0.00095 0.00073 -0.00060 0.00013 2.33282 R31 2.54798 0.00029 -0.00071 0.00064 -0.00006 2.54792 R32 1.91285 -0.00012 -0.00015 -0.00003 -0.00017 1.91268 R33 2.74634 -0.00061 -0.00037 -0.00017 -0.00054 2.74580 R34 2.58422 -0.00046 -0.00005 -0.00033 -0.00037 2.58385 R35 2.06954 0.00022 0.00019 -0.00002 0.00017 2.06971 R36 2.90714 -0.00059 -0.00083 0.00041 -0.00042 2.90672 R37 2.91523 -0.00086 -0.00134 -0.00047 -0.00182 2.91341 R38 2.06779 -0.00006 0.00003 -0.00004 -0.00001 2.06777 R39 2.06639 -0.00001 -0.00003 0.00003 0.00000 2.06640 R40 3.47926 -0.00004 -0.00039 -0.00002 -0.00042 3.47883 R41 3.57423 0.00001 0.00081 -0.00083 -0.00002 3.57421 R42 2.33513 0.00054 0.00009 0.00023 0.00031 2.33544 R43 2.56248 0.00009 -0.00021 0.00029 0.00007 2.56255 R44 1.93183 0.00039 0.00046 0.00001 0.00046 1.93229 R45 2.75739 -0.00108 -0.00112 0.00037 -0.00075 2.75664 R46 2.06801 -0.00012 -0.00007 -0.00009 -0.00016 2.06785 R47 2.91210 0.00069 -0.00000 0.00019 0.00018 2.91228 R48 2.91967 -0.00072 -0.00070 0.00034 -0.00036 2.91931 R49 2.06193 0.00039 0.00059 0.00001 0.00060 2.06252 R50 2.07592 0.00004 -0.00008 0.00005 -0.00003 2.07589 R51 2.82699 0.00049 0.00031 0.00017 0.00048 2.82746 R52 2.62398 0.00017 0.00014 0.00002 0.00016 2.62414 R53 2.59448 0.00022 -0.00011 0.00014 0.00004 2.59452 R54 1.90671 -0.00004 0.00002 -0.00005 -0.00002 1.90669 R55 2.57205 0.00010 -0.00013 0.00021 0.00007 2.57212 R56 2.03997 0.00004 0.00004 0.00002 0.00005 2.04003 R57 2.49383 -0.00006 -0.00001 0.00000 -0.00001 2.49382 R58 2.60561 0.00034 0.00038 -0.00016 0.00022 2.60583 R59 3.85155 0.00030 0.00111 -0.00048 0.00063 3.85219 R60 2.03885 -0.00008 0.00000 -0.00003 -0.00003 2.03883 R61 2.33219 -0.00023 -0.00003 -0.00000 -0.00004 2.33215 R62 2.56931 0.00011 -0.00021 -0.00021 -0.00041 2.56889 R63 3.81314 0.00103 0.00016 -0.00037 -0.00021 3.81292 R64 3.86083 0.00090 -0.00126 0.00135 0.00009 3.86091 R65 3.85132 -0.00034 -0.00063 0.00058 -0.00005 3.85127 R66 3.81052 0.00009 0.00051 0.00048 0.00099 3.81151 R67 2.63718 0.00049 -0.00020 0.00025 0.00005 2.63723 R68 2.63540 0.00100 -0.00008 -0.00018 -0.00026 2.63514 R69 2.06109 0.00048 0.00084 -0.00037 0.00047 2.06156 R70 2.62050 -0.00102 0.00055 -0.00042 0.00014 2.62064 R71 2.64525 -0.00087 -0.00020 0.00045 0.00025 2.64550 R72 2.05046 -0.00003 -0.00005 -0.00005 -0.00009 2.05037 R73 2.64145 0.00065 0.00076 -0.00094 -0.00018 2.64127 R74 2.63509 0.00156 -0.00064 0.00071 0.00007 2.63516 R75 2.05088 0.00007 -0.00014 0.00016 0.00002 2.05090 R76 2.64485 -0.00024 -0.00001 -0.00031 -0.00032 2.64453 R77 2.62345 -0.00014 -0.00013 0.00020 0.00007 2.62352 R78 2.05026 0.00001 -0.00006 -0.00001 -0.00006 2.05020 R79 2.59038 0.00020 -0.00032 -0.00011 -0.00043 2.58995 R80 2.59610 0.00016 0.00017 0.00006 0.00022 2.59632 R81 2.77255 0.00162 -0.00098 -0.00005 -0.00102 2.77152 R82 2.58387 -0.00074 0.00034 0.00024 0.00058 2.58445 R83 2.84022 -0.00024 -0.00057 0.00026 -0.00031 2.83991 R84 2.75847 -0.00080 0.00027 0.00007 0.00035 2.75882 R85 2.83355 0.00008 -0.00002 0.00014 0.00012 2.83368 R86 2.07035 0.00002 0.00009 -0.00013 -0.00003 2.07032 R87 2.07865 -0.00001 -0.00005 0.00004 -0.00001 2.07865 R88 2.06246 -0.00004 -0.00015 0.00003 -0.00012 2.06234 R89 2.92878 -0.00133 -0.00152 0.00026 -0.00127 2.92751 R90 2.06886 0.00002 -0.00014 0.00011 -0.00003 2.06883 R91 2.07181 -0.00011 -0.00011 0.00005 -0.00006 2.07175 R92 2.93485 0.00099 -0.00089 0.00041 -0.00048 2.93436 R93 2.07637 -0.00013 -0.00018 -0.00004 -0.00023 2.07614 R94 2.06830 -0.00010 0.00001 -0.00006 -0.00004 2.06826 R95 2.36163 -0.00006 0.00017 -0.00036 -0.00018 2.36145 R96 2.41762 -0.00040 -0.00063 0.00047 -0.00017 2.41745 R97 2.59054 -0.00033 0.00015 -0.00035 -0.00020 2.59034 R98 2.58953 0.00137 -0.00028 0.00035 0.00007 2.58961 R99 2.73156 -0.00142 -0.00035 -0.00001 -0.00036 2.73120 R100 2.61008 -0.00068 0.00001 0.00009 0.00011 2.61019 R101 2.83904 0.00010 0.00006 0.00013 0.00019 2.83923 R102 2.75694 0.00204 0.00036 -0.00038 -0.00002 2.75692 R103 2.82504 0.00046 -0.00082 0.00033 -0.00049 2.82455 R104 2.07108 -0.00004 0.00009 -0.00018 -0.00009 2.07100 R105 2.07802 0.00005 -0.00004 0.00009 0.00006 2.07807 R106 2.06706 0.00006 -0.00016 0.00017 0.00001 2.06708 R107 2.90087 -0.00009 -0.00014 0.00004 -0.00010 2.90077 R108 2.06390 0.00004 -0.00013 0.00019 0.00006 2.06396 R109 2.06612 0.00001 -0.00008 0.00001 -0.00006 2.06606 R110 2.07007 -0.00005 0.00011 -0.00011 0.00000 2.07007 R111 2.07261 0.00007 0.00002 0.00005 0.00007 2.07268 R112 2.59828 0.00020 0.00001 -0.00021 -0.00020 2.59808 R113 2.58061 -0.00012 -0.00048 0.00043 -0.00005 2.58056 R114 2.73751 0.00061 0.00046 -0.00074 -0.00028 2.73724 R115 2.60504 0.00074 -0.00041 0.00024 -0.00017 2.60487 R116 2.83948 0.00006 0.00012 -0.00000 0.00012 2.83960 R117 2.75814 -0.00078 0.00047 -0.00033 0.00014 2.75829 R118 2.83222 0.00054 -0.00008 0.00002 -0.00006 2.83216 R119 2.07618 0.00004 0.00023 -0.00018 0.00005 2.07622 R120 2.07801 0.00001 -0.00010 0.00010 0.00000 2.07801 R121 2.06537 0.00003 -0.00017 0.00027 0.00010 2.06547 R122 2.90240 0.00020 0.00023 0.00008 0.00031 2.90271 R123 2.06267 -0.00009 -0.00007 -0.00009 -0.00017 2.06251 R124 2.06638 -0.00006 -0.00011 0.00004 -0.00007 2.06630 R125 2.07017 0.00000 0.00004 -0.00004 0.00000 2.07018 R126 2.07250 0.00009 0.00007 0.00005 0.00012 2.07262 R127 2.59007 -0.00098 0.00020 -0.00096 -0.00076 2.58931 R128 2.58721 0.00160 -0.00019 0.00080 0.00061 2.58782 R129 2.75737 -0.00058 -0.00002 -0.00047 -0.00049 2.75688 R130 2.58393 -0.00008 -0.00032 0.00012 -0.00020 2.58373 R131 2.83402 0.00015 0.00020 0.00013 0.00032 2.83434 R132 2.77268 0.00142 0.00056 0.00038 0.00094 2.77362 R133 2.83383 0.00122 -0.00090 0.00149 0.00059 2.83442 R134 2.07801 0.00004 0.00001 0.00004 0.00005 2.07806 R135 2.07727 0.00001 -0.00003 0.00001 -0.00002 2.07725 R136 2.06773 0.00004 -0.00000 0.00001 0.00001 2.06773 R137 2.93441 0.00046 0.00029 -0.00049 -0.00020 2.93421 R138 2.07545 -0.00007 -0.00030 0.00039 0.00009 2.07555 R139 2.07514 0.00001 -0.00001 -0.00002 -0.00004 2.07510 R140 2.97716 -0.00024 -0.00032 -0.00170 -0.00202 2.97514 R141 2.07269 -0.00024 -0.00045 0.00046 0.00001 2.07270 R142 2.07392 0.00020 0.00038 -0.00052 -0.00014 2.07378 R143 2.36582 -0.00011 -0.00033 0.00023 -0.00010 2.36572 R144 2.39209 0.00018 -0.00018 0.00008 -0.00010 2.39199 R145 2.33162 0.00052 -0.00018 0.00063 0.00045 2.33207 R146 2.87481 -0.00025 -0.00011 -0.00032 -0.00043 2.87438 R147 2.07129 0.00002 0.00060 -0.00083 -0.00023 2.07106 R148 2.06703 -0.00007 -0.00021 0.00032 0.00011 2.06714 R149 2.07669 0.00044 -0.00013 0.00064 0.00050 2.07720 R150 1.90983 0.00000 -0.00014 0.00016 0.00001 1.90984 R151 1.90556 0.00007 -0.00006 0.00014 0.00008 1.90564 R152 2.31268 -0.00009 -0.00022 0.00016 -0.00006 2.31261 R153 2.87842 -0.00006 0.00001 0.00006 0.00007 2.87850 R154 2.06762 -0.00000 0.00004 -0.00008 -0.00004 2.06758 R155 2.06798 -0.00001 -0.00001 0.00001 0.00000 2.06798 R156 2.06960 0.00001 -0.00004 0.00009 0.00005 2.06964 R157 1.93207 0.00013 0.00079 -0.00021 0.00059 1.93266 R158 1.90737 -0.00006 0.00014 -0.00013 0.00002 1.90739 R159 2.32421 -0.00006 -0.00009 -0.00008 -0.00016 2.32405 R160 2.86997 -0.00026 -0.00069 0.00070 0.00001 2.86998 R161 2.06845 -0.00034 -0.00050 0.00056 0.00007 2.06852 R162 2.07345 0.00008 0.00016 -0.00012 0.00005 2.07349 R163 2.06240 -0.00004 -0.00015 0.00003 -0.00012 2.06228 R164 1.92928 -0.00047 -0.00027 -0.00012 -0.00038 1.92890 R165 1.91468 0.00003 -0.00009 0.00003 -0.00006 1.91463 A1 2.06967 0.00068 -0.00161 0.00122 -0.00017 2.06950 A2 2.09927 0.00038 -0.00303 0.00333 0.00053 2.09980 A3 2.10328 -0.00112 -0.00007 0.00010 0.00025 2.10353 A4 1.91260 -0.00122 -0.00210 0.00277 0.00067 1.91327 A5 1.92737 0.00229 0.00091 -0.00097 -0.00005 1.92732 A6 1.98639 -0.00001 0.00153 -0.00107 0.00046 1.98685 A7 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D421 1.98591 0.00165 0.02863 -0.00691 0.02172 2.00763 D422 -2.15891 0.00057 0.03048 -0.01464 0.01584 -2.14307 D423 -0.12305 0.00044 0.03083 -0.01428 0.01655 -0.10650 D424 -0.11832 0.00068 0.02832 -0.01192 0.01639 -0.10193 D425 2.02004 -0.00040 0.03018 -0.01966 0.01051 2.03055 D426 -2.22728 -0.00053 0.03052 -0.01930 0.01122 -2.21606 D427 -2.13770 0.00094 0.02818 -0.01158 0.01660 -2.12111 D428 0.00065 -0.00014 0.03004 -0.01932 0.01072 0.01137 D429 2.03652 -0.00027 0.03038 -0.01895 0.01143 2.04795 D430 2.95283 0.00236 -0.00144 0.04003 0.03859 2.99143 D431 -0.15118 -0.00195 -0.04536 0.04710 0.00174 -0.14944 D432 0.78717 0.00251 -0.00380 0.04616 0.04236 0.82952 D433 -2.31685 -0.00181 -0.04773 0.05324 0.00551 -2.31134 D434 -1.18520 0.00265 -0.00365 0.04641 0.04276 -1.14243 D435 1.99398 -0.00167 -0.04757 0.05349 0.00591 1.99989 D436 -2.33213 -0.00065 0.02291 -0.05340 -0.03050 -2.36263 D437 -0.21429 -0.00075 0.02108 -0.05074 -0.02967 -0.24396 D438 1.89785 -0.00089 0.02518 -0.05599 -0.03081 1.86703 D439 0.74897 0.00066 0.04850 -0.04857 -0.00007 0.74891 D440 2.86681 0.00056 0.04667 -0.04591 0.00077 2.86758 D441 -1.30424 0.00042 0.05077 -0.05116 -0.00038 -1.30462 D442 -2.21188 -0.00004 0.00805 -0.01092 -0.00286 -2.21475 D443 -0.08665 0.00000 0.00814 -0.01085 -0.00271 -0.08936 D444 2.03498 -0.00006 0.00820 -0.01112 -0.00292 2.03207 D445 0.90884 -0.00005 0.00346 -0.00615 -0.00269 0.90615 D446 3.03407 -0.00001 0.00354 -0.00608 -0.00254 3.03153 D447 -1.12748 -0.00007 0.00360 -0.00635 -0.00275 -1.13023 D448 -1.00675 -0.00014 0.02342 -0.03199 -0.00857 -1.01532 D449 1.08981 -0.00011 0.02555 -0.03370 -0.00815 1.08166 D450 -3.10811 -0.00010 0.02457 -0.03176 -0.00719 -3.11530 D451 2.13775 -0.00010 0.02169 -0.03483 -0.01314 2.12461 D452 -2.04887 -0.00007 0.02382 -0.03654 -0.01272 -2.06159 D453 0.03639 -0.00005 0.02284 -0.03460 -0.01176 0.02463 Item Value Threshold Converged? Maximum Force 0.004530 0.002500 NO RMS Force 0.000793 0.001667 YES Maximum Displacement 0.364371 0.010000 NO RMS Displacement 0.042117 0.006667 NO Predicted change in Energy=-5.579352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 14:39:22 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.672667 -1.651539 2.327330 2 1 0 16.378799 -1.970073 1.617181 3 6 0 15.025310 -0.366218 2.134793 4 1 0 15.029145 0.192826 3.077746 5 6 0 15.740654 0.436579 1.028670 6 1 0 15.899510 -0.231902 0.172237 7 1 0 15.076332 1.244610 0.705575 8 6 0 17.121169 0.984317 1.392419 9 1 0 17.767868 0.176913 1.739138 10 1 0 17.591868 1.421583 0.507293 11 16 0 17.172112 2.256304 2.727609 12 6 0 16.088063 3.530409 1.997353 13 1 0 15.053508 3.177895 1.971577 14 1 0 16.161248 4.410244 2.639700 15 1 0 16.427726 3.795776 0.991896 16 6 0 13.535051 -0.470241 1.746888 17 8 0 12.787037 0.505218 1.777067 18 7 0 21.331976 10.709956 0.007339 19 1 0 21.122228 10.634693 -0.983690 20 6 0 21.098117 9.475847 0.755664 21 1 0 20.108218 9.488424 1.222611 22 6 0 21.217811 8.267814 -0.198916 23 1 0 22.230115 8.226566 -0.614647 24 1 0 21.046126 7.341746 0.357546 25 16 0 20.057349 8.290595 -1.615691 26 6 0 22.096344 9.270118 1.907506 27 8 0 21.722253 8.692105 2.932147 28 7 0 21.372575 9.415212 6.122995 29 1 0 20.426172 9.370149 5.767007 30 6 0 21.810587 8.358588 7.019065 31 1 0 22.052113 8.779645 8.000865 32 6 0 20.732505 7.269511 7.151801 33 1 0 20.564803 6.783999 6.185640 34 1 0 21.088740 6.514606 7.858154 35 16 0 19.121532 7.963709 7.710227 36 6 0 23.121841 7.704768 6.539480 37 8 0 23.978676 7.332799 7.348692 38 7 0 23.232726 7.521302 5.200488 39 1 0 22.583385 7.982165 4.558989 40 6 0 24.458849 6.979624 4.625019 41 1 0 24.855692 6.265021 5.352523 42 6 0 24.211583 6.286163 3.271136 43 1 0 23.875475 7.033833 2.550537 44 1 0 25.182076 5.928940 2.900644 45 6 0 23.216480 5.169218 3.301209 46 7 0 23.530871 3.860125 3.641416 47 1 0 24.441628 3.508345 3.895984 48 6 0 22.398961 3.110262 3.545993 49 1 0 22.354079 2.050042 3.744278 50 7 0 21.380440 3.861482 3.172058 51 6 0 21.873413 5.140022 3.017769 52 1 0 21.231604 5.958294 2.730470 53 6 0 25.448910 8.158293 4.494552 54 8 0 25.605343 8.797355 3.450434 55 26 0 19.479496 3.179354 2.895381 56 6 0 20.391943 -0.030117 3.690496 57 6 0 20.185691 2.558114 -0.382617 58 6 0 18.503148 6.375710 2.085095 59 6 0 18.889750 3.827370 6.188337 60 7 0 20.173693 1.590369 1.863693 61 6 0 20.416325 0.329205 2.342205 62 6 0 20.733455 -0.598099 1.251090 63 6 0 20.748369 0.156722 0.110719 64 6 0 20.377334 1.511872 0.507222 65 6 0 21.003794 -0.279268 -1.301097 66 6 0 20.815526 -2.091696 1.395618 67 6 0 19.404418 -2.727022 1.466835 68 6 0 18.575122 -2.583637 0.161886 69 8 0 19.183588 -2.702661 -0.923087 70 8 0 17.319167 -2.385675 0.302948 71 7 0 19.336429 4.264703 1.170319 72 6 0 19.695225 3.834066 -0.080590 73 6 0 19.492803 4.876251 -1.061274 74 6 0 18.995969 5.965546 -0.372473 75 6 0 18.919878 5.562391 1.027548 76 6 0 19.788651 4.740342 -2.528029 77 6 0 18.592720 7.305818 -0.897019 78 6 0 17.522604 7.280147 -1.997240 79 7 0 18.771536 4.780817 3.938249 80 6 0 18.453471 6.018956 3.432240 81 6 0 18.085414 6.928131 4.498092 82 6 0 18.180141 6.207984 5.669631 83 6 0 18.623750 4.869407 5.292910 84 6 0 17.742488 8.376295 4.290282 85 6 0 17.924211 6.641518 7.081260 86 6 0 16.509300 7.178236 7.344692 87 7 0 19.630297 2.115378 4.602239 88 6 0 19.353702 2.558450 5.868983 89 6 0 19.610336 1.509291 6.849662 90 6 0 20.039269 0.413820 6.153003 91 6 0 20.038472 0.815630 4.741340 92 6 0 19.400181 1.653994 8.327670 93 6 0 20.430991 -0.943871 6.655965 94 6 0 19.440157 -2.085733 6.301957 95 6 0 20.027583 -3.184402 5.339396 96 8 0 19.292883 -4.186912 5.189695 97 8 0 21.160180 -2.944705 4.827552 98 1 0 19.973392 2.493227 8.747642 99 1 0 18.343975 1.833290 8.573836 100 1 0 19.707462 0.746614 8.856352 101 1 0 18.508775 8.873843 3.680063 102 1 0 16.784149 8.505329 3.766698 103 1 0 17.679234 8.916208 5.238513 104 1 0 20.688330 4.137474 -2.695891 105 1 0 18.970044 4.243770 -3.068924 106 1 0 19.957785 5.715233 -2.994388 107 1 0 20.067754 -0.395199 -1.858458 108 1 0 21.646845 0.437832 -1.832314 109 1 0 21.476174 -1.262861 -1.321888 110 1 0 19.085082 -2.590483 7.208696 111 1 0 18.539940 -1.683774 5.819960 112 1 0 16.285705 8.059745 6.737602 113 1 0 15.780873 6.399930 7.092239 114 1 0 16.379248 7.443776 8.400867 115 1 0 17.858188 6.727003 -2.878569 116 1 0 16.627710 6.781041 -1.609893 117 1 0 17.247526 8.295537 -2.307588 118 1 0 19.526894 -3.796455 1.686692 119 1 0 18.853453 -2.311721 2.316448 120 1 0 21.387526 -1.244591 6.207699 121 1 0 20.578000 -0.888257 7.742753 122 1 0 21.332058 -2.517322 0.529259 123 1 0 21.359629 -2.374561 2.304386 124 1 0 18.717457 4.015563 7.242826 125 1 0 18.200667 7.391062 1.849681 126 1 0 20.394441 2.347233 -1.426265 127 1 0 20.675444 -1.050497 3.952377 128 1 0 18.078816 5.792064 7.748902 129 1 0 18.215448 7.924826 -0.080073 130 6 0 15.505207 -2.346251 3.494539 131 8 0 14.745263 -1.966999 4.389859 132 6 0 16.297730 -3.641547 3.582405 133 1 0 15.640563 -4.422840 3.980952 134 1 0 16.690426 -3.945364 2.607692 135 1 0 17.148226 -3.555876 4.273467 136 7 0 13.143009 -1.694287 1.302664 137 1 0 13.780501 -2.472949 1.395907 138 1 0 12.165188 -1.850599 1.112029 139 6 0 21.092583 11.931140 0.592581 140 8 0 20.934522 12.067186 1.798463 141 6 0 21.064535 13.118172 -0.361576 142 1 0 21.757764 13.881223 0.004855 143 1 0 21.328148 12.858704 -1.391498 144 1 0 20.060828 13.556283 -0.350976 145 7 0 23.370245 9.641629 1.668611 146 1 0 24.116380 9.420661 2.332245 147 1 0 23.589810 10.156311 0.828566 148 6 0 22.116579 10.550005 5.954912 149 8 0 23.238314 10.661666 6.446577 150 6 0 21.458074 11.638796 5.125788 151 1 0 21.198192 11.285457 4.122899 152 1 0 20.536340 11.985729 5.609516 153 1 0 22.150580 12.477671 5.038100 154 7 0 26.099256 8.451864 5.651633 155 1 0 25.682365 8.092841 6.511397 156 1 0 26.518571 9.373069 5.697260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332585 0.0150417 0.0135930 Leave Link 202 at Tue Apr 1 14:39:23 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18781.7982159741 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 14:39:23 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75338 LenP2D= 218966. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1311 1300 1302 1303 1311 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 14:39:26 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 14:39:26 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.001759 -0.010460 -0.013070 Rot= 1.000000 -0.000065 0.000170 -0.000146 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99171264411 Leave Link 401 at Tue Apr 1 14:39:37 2025, MaxMem= 4026531840 cpu: 188.2 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87020868056 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87020868056 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 5.05D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.830 Goal= None Shift= 0.000 GapD= 0.830 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.37D-05 MaxDP=8.70D-03 OVMax= 1.34D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.37D-05 CP: 1.00D+00 E= -5072.87891750355 Delta-E= -0.008708822992 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87891750355 IErMin= 2 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 5.05D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.432D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.431D-01 0.104D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=2.76D-03 DE=-8.71D-03 OVMax= 6.42D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 1.05D+00 E= -5072.87878112838 Delta-E= 0.000136375169 Rises=F Damp=F DIIS: error= 6.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87891750355 IErMin= 2 ErrMin= 2.27D-04 ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 1.18D-04 IDIUse=3 WtCom= 2.83D-01 WtEn= 7.17D-01 Coeff-Com: -0.459D-01 0.689D+00 0.357D+00 Coeff-En: 0.000D+00 0.668D+00 0.332D+00 Coeff: -0.130D-01 0.674D+00 0.339D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.15D-03 DE= 1.36D-04 OVMax= 6.88D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.07D-06 CP: 1.00D+00 1.07D+00 3.58D-01 E= -5072.87905548789 Delta-E= -0.000274359507 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87905548789 IErMin= 4 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.246D-01 0.319D+00 0.235D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.605D-01 0.940D+00 Coeff: -0.246D-01 0.318D+00 0.234D+00 0.472D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.65D-06 MaxDP=1.05D-03 DE=-2.74D-04 OVMax= 3.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.67D-06 CP: 1.00D+00 1.08D+00 4.58D-01 4.90D-01 E= -5072.87906530362 Delta-E= -0.000009815732 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87906530362 IErMin= 4 ErrMin= 1.26D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 2.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.121D-01 0.138D+00 0.136D+00 0.437D+00 0.301D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.408D+00 0.592D+00 Coeff: -0.120D-01 0.138D+00 0.136D+00 0.437D+00 0.301D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=7.67D-04 DE=-9.82D-06 OVMax= 1.43D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.08D+00 4.55D-01 6.27D-01 5.05D-01 E= -5072.87907966885 Delta-E= -0.000014365229 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87907966885 IErMin= 6 ErrMin= 6.55D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 2.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.476D-01 0.649D-01 0.273D+00 0.262D+00 0.358D+00 Coeff: -0.485D-02 0.476D-01 0.649D-01 0.273D+00 0.262D+00 0.358D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=3.04D-04 DE=-1.44D-05 OVMax= 8.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.08D+00 4.47D-01 7.15D-01 5.15D-01 CP: 5.51D-01 E= -5072.87908194765 Delta-E= -0.000002278801 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87908194765 IErMin= 7 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-07 BMatP= 3.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-03-0.116D-02 0.137D-01 0.975D-01 0.130D+00 0.305D+00 Coeff-Com: 0.456D+00 Coeff: -0.560D-03-0.116D-02 0.137D-01 0.975D-01 0.130D+00 0.305D+00 Coeff: 0.456D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=1.64D-04 DE=-2.28D-06 OVMax= 4.79D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 1.00D+00 1.08D+00 4.60D-01 7.10D-01 5.96D-01 CP: 7.23D-01 6.97D-01 E= -5072.87908280796 Delta-E= -0.000000860309 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87908280796 IErMin= 8 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 6.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.160D-01-0.101D-01-0.144D-01 0.129D-01 0.107D+00 Coeff-Com: 0.321D+00 0.599D+00 Coeff: 0.108D-02-0.160D-01-0.101D-01-0.144D-01 0.129D-01 0.107D+00 Coeff: 0.321D+00 0.599D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=1.54D-04 DE=-8.60D-07 OVMax= 3.96D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.08D+00 4.60D-01 7.30D-01 6.21D-01 CP: 8.17D-01 9.86D-01 1.11D+00 E= -5072.87908311484 Delta-E= -0.000000306874 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87908311484 IErMin= 9 ErrMin= 8.20D-06 ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-03-0.767D-02-0.944D-02-0.378D-01-0.341D-01-0.391D-01 Coeff-Com: 0.224D-01 0.298D+00 0.807D+00 Coeff: 0.712D-03-0.767D-02-0.944D-02-0.378D-01-0.341D-01-0.391D-01 Coeff: 0.224D-01 0.298D+00 0.807D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=1.58D-04 DE=-3.07D-07 OVMax= 3.96D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.08D+00 4.62D-01 7.41D-01 6.55D-01 CP: 9.10D-01 1.17D+00 1.56D+00 1.20D+00 E= -5072.87908327652 Delta-E= -0.000000161683 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87908327652 IErMin=10 ErrMin= 5.03D-06 ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-04 0.348D-02-0.158D-02-0.219D-01-0.358D-01-0.966D-01 Coeff-Com: -0.175D+00-0.117D+00 0.671D+00 0.774D+00 Coeff: -0.524D-04 0.348D-02-0.158D-02-0.219D-01-0.358D-01-0.966D-01 Coeff: -0.175D+00-0.117D+00 0.671D+00 0.774D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=1.61D-04 DE=-1.62D-07 OVMax= 3.97D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.08D+00 4.64D-01 7.52D-01 6.84D-01 CP: 9.98D-01 1.37D+00 1.97D+00 1.90D+00 7.76D-01 E= -5072.87908336873 Delta-E= -0.000000092208 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87908336873 IErMin=11 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-03 0.598D-02 0.215D-02-0.495D-02-0.188D-01-0.693D-01 Coeff-Com: -0.161D+00-0.212D+00 0.292D+00 0.669D+00 0.498D+00 Coeff: -0.310D-03 0.598D-02 0.215D-02-0.495D-02-0.188D-01-0.693D-01 Coeff: -0.161D+00-0.212D+00 0.292D+00 0.669D+00 0.498D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=7.59D-05 DE=-9.22D-08 OVMax= 1.82D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 7.67D-08 CP: 1.00D+00 1.08D+00 4.65D-01 7.58D-01 6.97D-01 CP: 1.04D+00 1.46D+00 2.19D+00 2.11D+00 1.22D+00 CP: 5.81D-01 E= -5072.87908339341 Delta-E= -0.000000024687 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87908339341 IErMin=12 ErrMin= 9.06D-07 ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.349D-02 0.188D-02 0.143D-02-0.556D-02-0.277D-01 Coeff-Com: -0.759D-01-0.124D+00 0.614D-01 0.302D+00 0.348D+00 0.515D+00 Coeff: -0.208D-03 0.349D-02 0.188D-02 0.143D-02-0.556D-02-0.277D-01 Coeff: -0.759D-01-0.124D+00 0.614D-01 0.302D+00 0.348D+00 0.515D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=2.32D-05 DE=-2.47D-08 OVMax= 4.66D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.91D-08 CP: 1.00D+00 1.08D+00 4.65D-01 7.60D-01 7.00D-01 CP: 1.05D+00 1.49D+00 2.24D+00 2.21D+00 1.25D+00 CP: 8.01D-01 6.97D-01 E= -5072.87908339703 Delta-E= -0.000000003613 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87908339703 IErMin=13 ErrMin= 4.32D-07 ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.879D-03 0.781D-03 0.248D-02 0.110D-02-0.107D-02 Coeff-Com: -0.115D-01-0.328D-01-0.353D-01 0.375D-01 0.119D+00 0.381D+00 Coeff-Com: 0.538D+00 Coeff: -0.665D-04 0.879D-03 0.781D-03 0.248D-02 0.110D-02-0.107D-02 Coeff: -0.115D-01-0.328D-01-0.353D-01 0.375D-01 0.119D+00 0.381D+00 Coeff: 0.538D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=1.14D-05 DE=-3.61D-09 OVMax= 1.85D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.08D+00 4.65D-01 7.60D-01 7.01D-01 CP: 1.05D+00 1.50D+00 2.26D+00 2.25D+00 1.29D+00 CP: 8.11D-01 9.34D-01 7.63D-01 E= -5072.87908339603 Delta-E= 0.000000000997 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.87908339703 IErMin=14 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-11 BMatP= 4.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-05-0.220D-03 0.857D-04 0.131D-02 0.192D-02 0.559D-02 Coeff-Com: 0.940D-02 0.642D-02-0.367D-01-0.438D-01-0.974D-03 0.133D+00 Coeff-Com: 0.359D+00 0.565D+00 Coeff: 0.264D-05-0.220D-03 0.857D-04 0.131D-02 0.192D-02 0.559D-02 Coeff: 0.940D-02 0.642D-02-0.367D-01-0.438D-01-0.974D-03 0.133D+00 Coeff: 0.359D+00 0.565D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=6.57D-06 DE= 9.97D-10 OVMax= 9.88D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.08D+00 4.65D-01 7.60D-01 7.01D-01 CP: 1.05D+00 1.50D+00 2.27D+00 2.26D+00 1.31D+00 CP: 8.48D-01 9.86D-01 1.00D+00 9.76D-01 E= -5072.87908339780 Delta-E= -0.000000001768 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87908339780 IErMin=15 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 9.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.348D-03-0.133D-03 0.243D-03 0.933D-03 0.382D-02 Coeff-Com: 0.871D-02 0.119D-01-0.148D-01-0.367D-01-0.293D-01-0.639D-02 Coeff-Com: 0.100D+00 0.361D+00 0.601D+00 Coeff: 0.171D-04-0.348D-03-0.133D-03 0.243D-03 0.933D-03 0.382D-02 Coeff: 0.871D-02 0.119D-01-0.148D-01-0.367D-01-0.293D-01-0.639D-02 Coeff: 0.100D+00 0.361D+00 0.601D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=4.75D-06 DE=-1.77D-09 OVMax= 6.67D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 6.03D-09 CP: 1.00D+00 1.08D+00 4.65D-01 7.60D-01 7.01D-01 CP: 1.05D+00 1.50D+00 2.27D+00 2.26D+00 1.31D+00 CP: 8.62D-01 1.04D+00 1.10D+00 1.31D+00 1.15D+00 E= -5072.87908339643 Delta-E= 0.000000001372 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87908339780 IErMin=16 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.109D-03-0.132D-03-0.543D-03-0.440D-03-0.525D-03 Coeff-Com: 0.534D-03 0.422D-02 0.104D-01 0.657D-04-0.185D-01-0.783D-01 Coeff-Com: -0.133D+00-0.783D-01 0.393D+00 0.902D+00 Coeff: 0.103D-04-0.109D-03-0.132D-03-0.543D-03-0.440D-03-0.525D-03 Coeff: 0.534D-03 0.422D-02 0.104D-01 0.657D-04-0.185D-01-0.783D-01 Coeff: -0.133D+00-0.783D-01 0.393D+00 0.902D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=6.10D-06 DE= 1.37D-09 OVMax= 8.49D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.48D-09 CP: 1.00D+00 1.08D+00 4.65D-01 7.60D-01 7.02D-01 CP: 1.05D+00 1.50D+00 2.28D+00 2.26D+00 1.32D+00 CP: 8.80D-01 1.10D+00 1.26D+00 1.66D+00 1.82D+00 CP: 1.27D+00 E= -5072.87908339750 Delta-E= -0.000000001077 Rises=F Damp=F DIIS: error= 8.03D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.87908339780 IErMin=17 ErrMin= 8.03D-08 ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05 0.110D-03-0.357D-04-0.600D-03-0.904D-03-0.255D-02 Coeff-Com: -0.444D-02-0.305D-02 0.168D-01 0.205D-01 0.118D-02-0.608D-01 Coeff-Com: -0.166D+00-0.267D+00-0.132D-01 0.733D+00 0.746D+00 Coeff: -0.131D-05 0.110D-03-0.357D-04-0.600D-03-0.904D-03-0.255D-02 Coeff: -0.444D-02-0.305D-02 0.168D-01 0.205D-01 0.118D-02-0.608D-01 Coeff: -0.166D+00-0.267D+00-0.132D-01 0.733D+00 0.746D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=4.93D-06 DE=-1.08D-09 OVMax= 6.93D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.92D-09 CP: 1.00D+00 1.08D+00 4.65D-01 7.60D-01 7.02D-01 CP: 1.05D+00 1.50D+00 2.28D+00 2.27D+00 1.33D+00 CP: 8.94D-01 1.15D+00 1.38D+00 1.97D+00 2.30D+00 CP: 1.88D+00 9.67D-01 E= -5072.87908339804 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.87908339804 IErMin=18 ErrMin= 3.13D-08 ErrMax= 3.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 5.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-05 0.888D-04 0.136D-04-0.199D-03-0.394D-03-0.131D-02 Coeff-Com: -0.265D-02-0.283D-02 0.671D-02 0.116D-01 0.559D-02-0.135D-01 Coeff-Com: -0.597D-01-0.131D+00-0.110D+00 0.177D+00 0.434D+00 0.687D+00 Coeff: -0.326D-05 0.888D-04 0.136D-04-0.199D-03-0.394D-03-0.131D-02 Coeff: -0.265D-02-0.283D-02 0.671D-02 0.116D-01 0.559D-02-0.135D-01 Coeff: -0.597D-01-0.131D+00-0.110D+00 0.177D+00 0.434D+00 0.687D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=1.64D-06 DE=-5.35D-10 OVMax= 2.42D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 9.06D-10 CP: 1.00D+00 1.08D+00 4.65D-01 7.60D-01 7.02D-01 CP: 1.05D+00 1.50D+00 2.28D+00 2.27D+00 1.33D+00 CP: 8.98D-01 1.16D+00 1.42D+00 2.08D+00 2.49D+00 CP: 2.08D+00 1.16D+00 8.59D-01 E= -5072.87908339798 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -5072.87908339804 IErMin=19 ErrMin= 1.35D-08 ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-05 0.382D-04 0.129D-04-0.385D-04-0.111D-03-0.440D-03 Coeff-Com: -0.967D-03-0.125D-02 0.167D-02 0.415D-02 0.320D-02 0.364D-03 Coeff-Com: -0.126D-01-0.418D-01-0.653D-01 0.834D-03 0.159D+00 0.423D+00 Coeff-Com: 0.530D+00 Coeff: -0.179D-05 0.382D-04 0.129D-04-0.385D-04-0.111D-03-0.440D-03 Coeff: -0.967D-03-0.125D-02 0.167D-02 0.415D-02 0.320D-02 0.364D-03 Coeff: -0.126D-01-0.418D-01-0.653D-01 0.834D-03 0.159D+00 0.423D+00 Coeff: 0.530D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.19D-10 MaxDP=2.84D-07 DE= 5.82D-11 OVMax= 4.91D-07 SCF Done: E(RB3LYP) = -5072.87908340 A.U. after 19 cycles NFock= 19 Conv=0.92D-09 -V/T= 2.0158 KE= 4.994040281418D+03 PE=-4.954774518006D+04 EE= 2.069902759927D+04 Leave Link 502 at Tue Apr 1 14:47:01 2025, MaxMem= 4026531840 cpu: 7982.5 elap: 444.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 14:47:01 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75338 LenP2D= 218966. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 14:47:02 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 14:47:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 14:48:21 2025, MaxMem= 4026531840 cpu: 1423.6 elap: 79.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05640222D+01 7.19272171D-01-1.32624104D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000391801 0.000336383 0.001165048 2 1 -0.000123118 -0.000337285 0.000362855 3 6 -0.000079230 -0.000008880 -0.000083739 4 1 0.000092551 0.000004120 0.000001076 5 6 -0.000097448 0.000046750 -0.000242963 6 1 -0.000004336 0.000047678 -0.000004061 7 1 -0.000033599 -0.000019865 -0.000002473 8 6 0.000176044 -0.000005869 0.000043071 9 1 -0.000020269 0.000015046 0.000074758 10 1 0.000074982 -0.000015267 0.000058302 11 16 -0.000393877 0.000355221 -0.000038290 12 6 0.000023298 -0.000052654 -0.000105503 13 1 -0.000004423 -0.000018239 0.000028545 14 1 0.000004365 -0.000007134 -0.000018930 15 1 0.000000056 -0.000007310 0.000022785 16 6 0.000072774 0.000205744 0.000230680 17 8 -0.000045684 -0.000075734 0.000056988 18 7 -0.000263251 0.000041600 -0.000009377 19 1 0.000176889 0.000043644 0.000065266 20 6 0.000061156 -0.000122373 -0.000046813 21 1 -0.000064885 0.000059367 -0.000037144 22 6 -0.000077054 0.000072655 0.000016188 23 1 -0.000028694 0.000067653 0.000102298 24 1 0.000074973 -0.000102833 0.000021227 25 16 -0.000309795 -0.000167504 0.000190863 26 6 -0.000209437 -0.000591765 0.000022989 27 8 0.000441406 -0.000149370 0.000208413 28 7 0.000247019 -0.000050224 0.000138962 29 1 -0.000051227 0.000073926 0.000198969 30 6 0.000123314 0.000159266 -0.000309729 31 1 -0.000113087 0.000018075 0.000150529 32 6 0.000164252 -0.000127974 0.000086781 33 1 -0.000011024 0.000043708 -0.000040738 34 1 -0.000024051 0.000026472 0.000022594 35 16 -0.000062131 -0.000097448 0.000021087 36 6 -0.000705248 -0.000166878 -0.000247517 37 8 0.000159157 0.000308029 0.000135359 38 7 -0.000011563 -0.000197624 -0.000331179 39 1 -0.000190750 0.000201701 0.000134482 40 6 0.000186034 -0.000188881 0.000016217 41 1 0.000000191 -0.000007222 -0.000002400 42 6 -0.000083731 -0.000084733 0.000153199 43 1 0.000006470 0.000110360 -0.000176053 44 1 0.000012003 0.000042490 0.000014493 45 6 -0.000040821 0.000050070 -0.000117532 46 7 0.000042693 0.000019102 -0.000039786 47 1 -0.000007853 0.000005514 0.000003693 48 6 -0.000012888 0.000040264 0.000063259 49 1 -0.000009447 -0.000013733 -0.000017167 50 7 0.000118277 -0.000169911 -0.000128224 51 6 -0.000054997 0.000000466 0.000203771 52 1 -0.000051102 0.000008926 -0.000052276 53 6 -0.000621712 0.000795831 -0.000006306 54 8 -0.000013893 -0.000262589 -0.000229021 55 26 -0.000193906 -0.000308607 0.000163008 56 6 0.000165270 -0.000079193 0.000182109 57 6 0.000103250 -0.000141358 -0.000006272 58 6 0.000206520 -0.000039338 -0.000416589 59 6 0.000020007 0.000042352 -0.000116930 60 7 0.000108344 -0.000176880 0.000033175 61 6 0.000055583 0.000047907 -0.000065658 62 6 -0.000182709 -0.000070305 0.000114582 63 6 0.000148502 0.000039574 -0.000034724 64 6 0.000052143 0.000089631 0.000013001 65 6 -0.000109360 -0.000003646 -0.000012228 66 6 -0.000261913 -0.000138664 -0.000048522 67 6 0.000006591 0.000365881 -0.000035832 68 6 0.000084537 0.000127798 -0.000484080 69 8 0.000187494 -0.000009616 -0.000026767 70 8 0.000221169 -0.000126018 -0.000811146 71 7 0.000180775 -0.000178885 -0.000324649 72 6 0.000144551 0.000121215 0.000230213 73 6 -0.000007129 0.000103832 -0.000007490 74 6 -0.000093856 -0.000321019 0.000107842 75 6 -0.000332322 0.000299827 0.000258056 76 6 0.000010560 -0.000040128 -0.000012482 77 6 0.000417312 0.000588475 -0.000289880 78 6 -0.000108083 -0.000100300 0.000048867 79 7 0.000047026 0.000213652 -0.000234717 80 6 -0.000100201 -0.000062653 0.000441052 81 6 0.000117979 -0.000021204 -0.000335341 82 6 -0.000047131 -0.000296566 0.000024394 83 6 -0.000038108 0.000083588 0.000285794 84 6 -0.000024878 -0.000054488 0.000017662 85 6 0.000110933 0.000116618 -0.000020114 86 6 -0.000052698 -0.000031922 0.000046770 87 7 -0.000071063 0.000165867 0.000121017 88 6 -0.000015346 -0.000045338 -0.000077450 89 6 -0.000204959 -0.000109659 -0.000064285 90 6 0.000273276 0.000041929 -0.000233657 91 6 -0.000047733 -0.000154569 0.000104119 92 6 -0.000011948 -0.000007795 -0.000003821 93 6 -0.000182891 0.000047229 0.000044977 94 6 -0.000270015 0.000532975 -0.000962594 95 6 0.001366429 -0.001113686 0.002393775 96 8 -0.000542265 0.000420172 -0.000954108 97 8 -0.000449218 0.000559637 -0.000978521 98 1 0.000009078 0.000019593 0.000017409 99 1 -0.000004729 0.000010387 0.000013484 100 1 -0.000011772 -0.000004532 -0.000002899 101 1 -0.000013270 0.000019941 -0.000074021 102 1 -0.000012314 0.000015531 0.000010405 103 1 -0.000001840 0.000023340 0.000006250 104 1 -0.000038708 -0.000032217 -0.000009178 105 1 -0.000029751 0.000020076 -0.000014232 106 1 0.000002535 0.000009391 -0.000000364 107 1 -0.000031198 -0.000081463 0.000067156 108 1 -0.000007754 -0.000018167 -0.000007285 109 1 0.000091512 0.000015203 -0.000002537 110 1 0.000213566 -0.000156365 0.000026187 111 1 -0.000115245 0.000148273 0.000270894 112 1 -0.000004903 -0.000003242 0.000000159 113 1 0.000010440 0.000007997 -0.000011229 114 1 -0.000028994 0.000015810 0.000020156 115 1 0.000031100 -0.000019412 -0.000010678 116 1 0.000035644 -0.000001013 0.000002841 117 1 -0.000012768 0.000017370 -0.000031632 118 1 -0.000018466 0.000026327 -0.000006064 119 1 0.000143048 -0.000011729 -0.000012246 120 1 -0.000073839 -0.000174037 0.000031836 121 1 0.000005431 0.000081882 0.000048035 122 1 -0.000035409 -0.000013603 0.000006836 123 1 0.000049398 0.000038681 0.000053048 124 1 -0.000000232 0.000018362 0.000022441 125 1 -0.000026098 0.000032247 -0.000019606 126 1 0.000020238 -0.000000252 0.000015484 127 1 -0.000208577 -0.000140807 0.000038416 128 1 0.000029524 0.000001111 -0.000021662 129 1 -0.000021854 -0.000030420 0.000067602 130 6 0.000312607 -0.000085891 0.000083857 131 8 -0.000294783 0.000038218 0.000006821 132 6 -0.000298445 0.000004093 0.000201134 133 1 -0.000046906 -0.000023729 -0.000069094 134 1 -0.000070288 -0.000048280 0.000117835 135 1 0.000186049 -0.000009949 -0.000245595 136 7 0.000009005 0.000024039 -0.000791892 137 1 -0.000084858 -0.000045753 0.000168551 138 1 -0.000100978 -0.000090399 0.000245427 139 6 -0.000201935 -0.000145181 -0.000293537 140 8 0.000177210 0.000040887 -0.000055975 141 6 0.000144678 0.000070110 0.000096035 142 1 -0.000043681 0.000025186 -0.000000020 143 1 0.000018760 -0.000002128 -0.000010645 144 1 -0.000030286 -0.000063811 -0.000027325 145 7 0.000309532 0.000039011 0.000015365 146 1 0.000194501 0.000235754 0.000066961 147 1 0.000036195 -0.000001162 0.000061673 148 6 -0.000287758 0.000129863 -0.000305894 149 8 0.000164463 -0.000182779 0.000070530 150 6 -0.000023856 -0.000023250 0.000212598 151 1 0.000288464 0.000182561 0.000220130 152 1 -0.000120650 -0.000062014 -0.000050372 153 1 -0.000080150 -0.000033718 -0.000028919 154 7 0.000411732 -0.000150638 -0.000050337 155 1 0.000086046 -0.000235183 0.000151387 156 1 -0.000108058 0.000052798 -0.000083791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393775 RMS 0.000236325 Leave Link 716 at Tue Apr 1 14:48:21 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003056889 RMS 0.000498723 Search for a local minimum. Step number 23 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49872D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -5.15D-04 DEPred=-5.58D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4090D-02 5.6493D-01 Trust test= 9.23D-01 RLast= 1.88D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 ITU= -1 -1 0 Eigenvalues --- 0.00073 0.00228 0.00231 0.00238 0.00240 Eigenvalues --- 0.00253 0.00259 0.00268 0.00273 0.00283 Eigenvalues --- 0.00294 0.00311 0.00338 0.00386 0.00420 Eigenvalues --- 0.00447 0.00471 0.00503 0.00535 0.00553 Eigenvalues --- 0.00738 0.00756 0.00768 0.00781 0.00782 Eigenvalues --- 0.00794 0.00853 0.00916 0.00938 0.00977 Eigenvalues --- 0.00983 0.01042 0.01088 0.01100 0.01114 Eigenvalues --- 0.01156 0.01178 0.01210 0.01235 0.01307 Eigenvalues --- 0.01316 0.01346 0.01353 0.01383 0.01412 Eigenvalues --- 0.01418 0.01453 0.01474 0.01496 0.01527 Eigenvalues --- 0.01541 0.01563 0.01577 0.01596 0.01626 Eigenvalues --- 0.01644 0.01683 0.01753 0.01790 0.01826 Eigenvalues --- 0.01886 0.01920 0.01932 0.01946 0.01968 Eigenvalues --- 0.01979 0.01989 0.01997 0.02021 0.02049 Eigenvalues --- 0.02059 0.02070 0.02084 0.02091 0.02129 Eigenvalues --- 0.02147 0.02163 0.02190 0.02224 0.02251 Eigenvalues --- 0.02266 0.02311 0.02358 0.02385 0.02428 Eigenvalues --- 0.02469 0.02496 0.02597 0.02890 0.02988 Eigenvalues --- 0.03057 0.03105 0.03327 0.03463 0.03645 Eigenvalues --- 0.03773 0.03877 0.03956 0.04118 0.04244 Eigenvalues --- 0.04265 0.04283 0.04375 0.04542 0.04632 Eigenvalues --- 0.04670 0.04745 0.04868 0.04890 0.04935 Eigenvalues --- 0.05030 0.05096 0.05136 0.05229 0.05276 Eigenvalues --- 0.05319 0.05348 0.05356 0.05409 0.05528 Eigenvalues --- 0.05561 0.05630 0.05668 0.05672 0.05679 Eigenvalues --- 0.05795 0.05909 0.05942 0.06087 0.06184 Eigenvalues --- 0.06302 0.06408 0.06544 0.06683 0.06776 Eigenvalues --- 0.06868 0.06938 0.07020 0.07036 0.07066 Eigenvalues --- 0.07069 0.07075 0.07097 0.07173 0.07184 Eigenvalues --- 0.07192 0.07230 0.07297 0.07344 0.07367 Eigenvalues --- 0.07404 0.07530 0.07535 0.07762 0.07964 Eigenvalues --- 0.08051 0.08784 0.08975 0.09047 0.09343 Eigenvalues --- 0.09575 0.09610 0.09749 0.09786 0.09935 Eigenvalues --- 0.10201 0.10799 0.11202 0.11492 0.11661 Eigenvalues --- 0.11869 0.12178 0.12511 0.12717 0.13014 Eigenvalues --- 0.13056 0.13106 0.13263 0.13359 0.13414 Eigenvalues --- 0.13579 0.14062 0.14309 0.14656 0.15032 Eigenvalues --- 0.15369 0.15761 0.15775 0.15872 0.15892 Eigenvalues --- 0.15962 0.15980 0.15986 0.15993 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16013 0.16017 Eigenvalues --- 0.16019 0.16040 0.16074 0.16091 0.16115 Eigenvalues --- 0.16170 0.16251 0.16671 0.17179 0.17241 Eigenvalues --- 0.17378 0.17484 0.17880 0.18268 0.18564 Eigenvalues --- 0.18849 0.19000 0.19113 0.19381 0.19599 Eigenvalues --- 0.19867 0.19975 0.20264 0.20610 0.21135 Eigenvalues --- 0.21183 0.21540 0.22059 0.22113 0.22432 Eigenvalues --- 0.22557 0.22649 0.22823 0.22865 0.22967 Eigenvalues --- 0.23181 0.23546 0.23599 0.23661 0.23711 Eigenvalues --- 0.23746 0.23793 0.23826 0.24037 0.24067 Eigenvalues --- 0.24234 0.24318 0.24415 0.24650 0.24800 Eigenvalues --- 0.24801 0.24851 0.24859 0.24888 0.24901 Eigenvalues --- 0.24928 0.24936 0.24949 0.24957 0.24967 Eigenvalues --- 0.24972 0.24981 0.24987 0.24992 0.24994 Eigenvalues --- 0.24996 0.24998 0.24999 0.25001 0.25036 Eigenvalues --- 0.25078 0.25496 0.26443 0.26605 0.26681 Eigenvalues --- 0.27012 0.27880 0.28013 0.28105 0.28113 Eigenvalues --- 0.28341 0.28396 0.28554 0.28621 0.28709 Eigenvalues --- 0.28759 0.28946 0.29419 0.29551 0.30146 Eigenvalues --- 0.30549 0.30646 0.30976 0.31322 0.31542 Eigenvalues --- 0.31667 0.31950 0.32161 0.32419 0.32450 Eigenvalues --- 0.32513 0.32616 0.32650 0.33152 0.33583 Eigenvalues --- 0.33829 0.33866 0.33890 0.33899 0.33927 Eigenvalues --- 0.33928 0.33943 0.33954 0.33959 0.33966 Eigenvalues --- 0.33969 0.33974 0.33986 0.34044 0.34113 Eigenvalues --- 0.34142 0.34147 0.34170 0.34174 0.34210 Eigenvalues --- 0.34225 0.34238 0.34246 0.34261 0.34266 Eigenvalues --- 0.34284 0.34318 0.34325 0.34336 0.34337 Eigenvalues --- 0.34348 0.34363 0.34368 0.34374 0.34376 Eigenvalues --- 0.34408 0.34419 0.34423 0.34427 0.34437 Eigenvalues --- 0.34449 0.34453 0.34463 0.34485 0.34518 Eigenvalues --- 0.34530 0.34568 0.34608 0.34624 0.34648 Eigenvalues --- 0.34657 0.34666 0.34674 0.34734 0.34744 Eigenvalues --- 0.34968 0.35264 0.35463 0.35529 0.35586 Eigenvalues --- 0.35620 0.36104 0.36159 0.36295 0.36426 Eigenvalues --- 0.37199 0.37240 0.37385 0.37492 0.37797 Eigenvalues --- 0.37959 0.38703 0.39125 0.39329 0.39783 Eigenvalues --- 0.41002 0.41570 0.41760 0.42369 0.43582 Eigenvalues --- 0.43874 0.44029 0.44556 0.44747 0.45235 Eigenvalues --- 0.45366 0.45478 0.45498 0.45751 0.45947 Eigenvalues --- 0.45996 0.46055 0.46084 0.46670 0.47392 Eigenvalues --- 0.47807 0.48369 0.48566 0.48745 0.48831 Eigenvalues --- 0.49056 0.49328 0.49571 0.50276 0.51304 Eigenvalues --- 0.51431 0.52014 0.52259 0.52373 0.52864 Eigenvalues --- 0.54178 0.54377 0.56471 0.58493 0.61688 Eigenvalues --- 0.65942 0.70636 0.76856 0.82301 0.82825 Eigenvalues --- 0.84874 0.88262 0.89651 0.90813 0.91269 Eigenvalues --- 0.91553 0.92300 0.92989 1.33397 1.51112 Eigenvalues --- 4.66281 31.69406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 RFO step: Lambda=-5.33792791D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= -5.15D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1546147698D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.03D-02 Info= 0 Equed=N FErr= 1.33D-14 BErr= 5.30D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.79759 0.06154 0.28135 -1.14047 Iteration 1 RMS(Cart)= 0.02939367 RMS(Int)= 0.00056625 Iteration 2 RMS(Cart)= 0.00075217 RMS(Int)= 0.00009849 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00009849 ITry= 1 IFail=0 DXMaxC= 3.04D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98592 -0.00023 0.00187 0.00069 0.00256 1.98848 R2 2.74381 0.00035 -0.00186 0.00009 -0.00177 2.74203 R3 2.58626 0.00017 -0.00169 -0.00101 -0.00270 2.58356 R4 2.07156 0.00000 -0.00003 -0.00030 -0.00033 2.07123 R5 2.91515 0.00114 0.00010 0.00069 0.00079 2.91594 R6 2.91665 0.00017 -0.00110 0.00118 0.00008 2.91673 R7 2.07490 -0.00003 0.00036 -0.00027 0.00008 2.07498 R8 2.06891 0.00001 -0.00016 0.00058 0.00042 2.06933 R9 2.88958 -0.00008 0.00048 0.00011 0.00059 2.89017 R10 2.06174 0.00000 -0.00012 -0.00011 -0.00023 2.06151 R11 2.06682 -0.00002 0.00020 -0.00023 -0.00003 2.06678 R12 3.48616 -0.00097 0.00009 -0.00047 -0.00039 3.48578 R13 3.44935 -0.00004 0.00024 -0.00066 -0.00041 3.44894 R14 4.70697 0.00016 0.00126 0.00269 0.00395 4.71092 R15 2.06598 0.00001 -0.00027 0.00019 -0.00008 2.06590 R16 2.06324 -0.00002 0.00033 -0.00025 0.00008 2.06333 R17 2.06727 -0.00002 0.00036 -0.00022 0.00015 2.06742 R18 2.32364 -0.00003 -0.00047 -0.00005 -0.00052 2.32312 R19 2.56983 0.00027 0.00202 0.00034 0.00237 2.57220 R20 1.91954 -0.00010 0.00007 -0.00001 0.00006 1.91959 R21 2.76295 0.00013 0.00066 0.00000 0.00066 2.76361 R22 2.59871 -0.00020 -0.00028 -0.00033 -0.00062 2.59809 R23 2.06845 0.00004 -0.00037 0.00037 0.00000 2.06846 R24 2.91832 -0.00043 -0.00165 0.00111 -0.00053 2.91779 R25 2.90645 0.00085 -0.00132 0.00139 0.00006 2.90651 R26 2.06948 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0.00008 1.93237 R45 2.75664 0.00017 0.00127 -0.00063 0.00063 2.75728 R46 2.06785 0.00000 0.00000 -0.00014 -0.00014 2.06771 R47 2.91228 -0.00013 0.00009 0.00008 0.00017 2.91245 R48 2.91931 0.00001 0.00042 -0.00037 0.00005 2.91936 R49 2.06252 0.00019 -0.00082 0.00104 0.00022 2.06274 R50 2.07589 -0.00001 0.00008 0.00001 0.00009 2.07597 R51 2.82746 0.00005 -0.00038 0.00044 0.00005 2.82751 R52 2.62414 0.00027 -0.00034 0.00061 0.00027 2.62441 R53 2.59452 -0.00050 0.00022 -0.00040 -0.00018 2.59434 R54 1.90669 -0.00001 -0.00001 -0.00012 -0.00013 1.90656 R55 2.57212 0.00035 0.00019 0.00046 0.00065 2.57278 R56 2.04003 0.00001 -0.00010 0.00017 0.00007 2.04010 R57 2.49382 -0.00008 0.00015 -0.00030 -0.00015 2.49368 R58 2.60583 -0.00016 -0.00048 -0.00018 -0.00067 2.60516 R59 3.85219 -0.00021 -0.00180 0.00009 -0.00171 3.85048 R60 2.03883 0.00005 -0.00000 0.00004 0.00004 2.03887 R61 2.33215 0.00006 -0.00003 0.00010 0.00007 2.33222 R62 2.56889 0.00013 0.00030 -0.00057 -0.00026 2.56863 R63 3.81292 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D351 -0.00373 -0.00033 0.00087 -0.00050 0.00038 -0.00335 D352 -0.05064 0.00006 0.00045 0.00121 0.00166 -0.04898 D353 3.06904 0.00037 0.00020 -0.00007 0.00014 3.06918 D354 -3.10801 0.00001 -0.00081 0.00279 0.00199 -3.10603 D355 0.01167 0.00032 -0.00106 0.00152 0.00046 0.01213 D356 -3.12361 0.00040 -0.00202 0.00057 -0.00145 -3.12506 D357 -0.02607 0.00032 0.00429 -0.00150 0.00280 -0.02327 D358 -0.00591 0.00022 -0.00034 -0.00075 -0.00109 -0.00700 D359 3.09163 0.00015 0.00596 -0.00282 0.00316 3.09479 D360 0.01239 -0.00002 -0.00030 0.00160 0.00130 0.01369 D361 3.13515 -0.00002 -0.00289 0.00096 -0.00193 3.13322 D362 -3.08192 0.00006 -0.00715 0.00385 -0.00330 -3.08522 D363 0.04085 0.00007 -0.00975 0.00321 -0.00653 0.03432 D364 -0.86798 0.00010 0.01035 0.00515 0.01550 -0.85248 D365 1.21455 0.00007 0.01176 0.00433 0.01609 1.23064 D366 -2.95536 0.00006 0.00993 0.00494 0.01487 -2.94049 D367 2.21876 -0.00000 0.01825 0.00256 0.02081 2.23957 D368 -1.98189 -0.00003 0.01967 0.00173 0.02140 -1.96049 D369 0.13138 -0.00004 0.01784 0.00234 0.02018 0.15156 D370 3.10399 0.00013 0.00061 -0.00330 -0.00269 3.10130 D371 -0.01551 -0.00018 0.00086 -0.00200 -0.00114 -0.01665 D372 -0.02009 0.00011 0.00304 -0.00271 0.00034 -0.01976 D373 -3.13960 -0.00020 0.00330 -0.00141 0.00189 -3.13771 D374 -1.13211 0.00056 0.00655 -0.00505 0.00150 -1.13060 D375 1.01671 0.00036 0.00453 -0.00353 0.00100 1.01772 D376 3.11908 0.00042 0.00428 -0.00346 0.00082 3.11989 D377 1.98767 0.00057 0.00353 -0.00578 -0.00225 1.98542 D378 -2.14669 0.00037 0.00151 -0.00426 -0.00275 -2.14944 D379 -0.04433 0.00043 0.00126 -0.00419 -0.00293 -0.04727 D380 1.16012 -0.00010 -0.00043 0.00070 0.00027 1.16038 D381 -3.03900 -0.00011 -0.00072 0.00061 -0.00011 -3.03911 D382 -0.95729 -0.00010 -0.00028 0.00047 0.00018 -0.95711 D383 -1.05879 0.00002 0.00104 -0.00043 0.00061 -1.05818 D384 1.02528 0.00000 0.00076 -0.00052 0.00024 1.02552 D385 3.10698 0.00001 0.00119 -0.00066 0.00053 3.10751 D386 3.10511 0.00010 0.00127 -0.00012 0.00115 3.10626 D387 -1.09400 0.00008 0.00098 -0.00021 0.00077 -1.09323 D388 0.98770 0.00009 0.00141 -0.00035 0.00107 0.98877 D389 0.02466 0.00001 -0.00185 -0.00001 -0.00186 0.02280 D390 -3.11935 -0.00011 0.00285 -0.00083 0.00202 -3.11733 D391 -3.12671 0.00006 -0.00421 -0.00029 -0.00450 -3.13121 D392 0.01247 -0.00006 0.00049 -0.00111 -0.00062 0.01185 D393 -0.03602 0.00028 -0.00553 -0.00047 -0.00600 -0.04201 D394 3.11944 0.00007 -0.00123 -0.00172 -0.00294 3.11650 D395 3.11546 0.00022 -0.00314 -0.00019 -0.00332 3.11214 D396 -0.01226 0.00001 0.00116 -0.00144 -0.00027 -0.01254 D397 3.13112 -0.00003 0.00260 0.00255 0.00515 3.13628 D398 0.00779 -0.00006 0.00411 -0.00011 0.00400 0.01179 D399 -0.00808 0.00009 -0.00204 0.00336 0.00132 -0.00677 D400 -3.13142 0.00006 -0.00054 0.00070 0.00017 -3.13125 D401 0.00038 -0.00008 0.00258 -0.00396 -0.00139 -0.00101 D402 -3.13174 -0.00006 0.00033 -0.00295 -0.00260 -3.13434 D403 3.12276 -0.00005 0.00096 -0.00116 -0.00020 3.12255 D404 -0.00936 -0.00003 -0.00128 -0.00015 -0.00142 -0.01078 D405 -0.99545 0.00001 -0.00506 0.00120 -0.00386 -0.99931 D406 1.09981 0.00001 -0.00564 0.00122 -0.00442 1.09539 D407 -3.09493 0.00001 -0.00513 0.00103 -0.00410 -3.09903 D408 2.16849 -0.00002 -0.00321 -0.00205 -0.00526 2.16323 D409 -2.01942 -0.00002 -0.00379 -0.00204 -0.00582 -2.02525 D410 0.06902 -0.00003 -0.00328 -0.00223 -0.00551 0.06351 D411 -3.12046 -0.00017 0.00181 0.00229 0.00411 -3.11635 D412 0.00745 0.00004 -0.00244 0.00353 0.00108 0.00853 D413 0.01223 -0.00018 0.00380 0.00136 0.00517 0.01740 D414 3.14014 0.00004 -0.00046 0.00259 0.00214 -3.14090 D415 1.91557 0.00016 -0.00648 0.00681 0.00031 1.91589 D416 -2.30286 -0.00019 0.00111 0.00135 0.00247 -2.30039 D417 -0.25421 -0.00003 -0.00165 0.00164 0.00000 -0.25421 D418 -1.21492 0.00017 -0.00903 0.00799 -0.00106 -1.21597 D419 0.84983 -0.00018 -0.00144 0.00253 0.00110 0.85093 D420 2.89848 -0.00003 -0.00420 0.00282 -0.00137 2.89711 D421 2.00763 -0.00039 0.00291 -0.05357 -0.05065 1.95697 D422 -2.14307 -0.00036 -0.01041 -0.05223 -0.06263 -2.20570 D423 -0.10650 -0.00036 -0.01010 -0.05222 -0.06233 -0.16883 D424 -0.10193 -0.00012 -0.00520 -0.04826 -0.05346 -0.15539 D425 2.03055 -0.00009 -0.01852 -0.04692 -0.06543 1.96512 D426 -2.21606 -0.00009 -0.01821 -0.04691 -0.06513 -2.28119 D427 -2.12111 -0.00016 -0.00475 -0.04824 -0.05298 -2.17409 D428 0.01137 -0.00014 -0.01806 -0.04690 -0.06495 -0.05358 D429 2.04795 -0.00013 -0.01775 -0.04689 -0.06465 1.98330 D430 2.99143 0.00087 0.05986 0.02664 0.08650 3.07792 D431 -0.14944 -0.00083 0.12234 -0.03725 0.08509 -0.06435 D432 0.82952 0.00088 0.07160 0.02434 0.09592 0.92545 D433 -2.31134 -0.00082 0.13408 -0.03954 0.09451 -2.21683 D434 -1.14243 0.00076 0.07183 0.02426 0.09612 -1.04632 D435 1.99989 -0.00094 0.13430 -0.03963 0.09471 2.09459 D436 -2.36263 0.00010 -0.08714 -0.02657 -0.11371 -2.47633 D437 -0.24396 -0.00001 -0.08189 -0.02628 -0.10817 -0.35213 D438 1.86703 -0.00010 -0.09154 -0.02665 -0.11820 1.74884 D439 0.74891 -0.00007 -0.09854 -0.00290 -0.10143 0.64748 D440 2.86758 -0.00018 -0.09329 -0.00260 -0.09590 2.77168 D441 -1.30462 -0.00027 -0.10294 -0.00298 -0.10592 -1.41054 D442 -2.21475 -0.00001 -0.01731 -0.00272 -0.02002 -2.23477 D443 -0.08936 0.00002 -0.01736 -0.00228 -0.01964 -0.10901 D444 2.03207 -0.00003 -0.01760 -0.00282 -0.02042 2.01165 D445 0.90615 -0.00008 -0.01238 -0.00574 -0.01812 0.88802 D446 3.03153 -0.00005 -0.01243 -0.00531 -0.01774 3.01379 D447 -1.13023 -0.00009 -0.01267 -0.00585 -0.01852 -1.14874 D448 -1.01532 -0.00026 -0.05653 -0.01658 -0.07311 -1.08843 D449 1.08166 -0.00022 -0.06109 -0.01434 -0.07543 1.00623 D450 -3.11530 -0.00013 -0.05817 -0.01274 -0.07091 3.09698 D451 2.12461 -0.00009 -0.05676 -0.01379 -0.07055 2.05406 D452 -2.06159 -0.00004 -0.06132 -0.01156 -0.07288 -2.13447 D453 0.02463 0.00004 -0.05840 -0.00995 -0.06835 -0.04372 Item Value Threshold Converged? Maximum Force 0.003057 0.002500 NO RMS Force 0.000499 0.001667 YES Maximum Displacement 0.303887 0.010000 NO RMS Displacement 0.029317 0.006667 NO Predicted change in Energy=-2.965637D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 14:48:22 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.685289 -1.666968 2.346443 2 1 0 16.385485 -1.985903 1.628631 3 6 0 15.022488 -0.390421 2.155161 4 1 0 15.016725 0.170649 3.096696 5 6 0 15.728367 0.419982 1.047923 6 1 0 15.887479 -0.246246 0.189726 7 1 0 15.055890 1.223340 0.729322 8 6 0 17.106711 0.979253 1.403581 9 1 0 17.758732 0.178374 1.755061 10 1 0 17.572019 1.410520 0.512702 11 16 0 17.159836 2.262604 2.727481 12 6 0 16.087426 3.536771 1.980877 13 1 0 15.049691 3.193680 1.957710 14 1 0 16.167768 4.423547 2.612812 15 1 0 16.430371 3.787546 0.972707 16 6 0 13.534952 -0.513068 1.762111 17 8 0 12.763556 0.441870 1.827859 18 7 0 21.339380 10.699259 0.015681 19 1 0 21.128515 10.618648 -0.974721 20 6 0 21.112212 9.466241 0.768533 21 1 0 20.122225 9.474729 1.235394 22 6 0 21.239229 8.257250 -0.183427 23 1 0 22.255240 8.216805 -0.590032 24 1 0 21.062954 7.331232 0.371820 25 16 0 20.093514 8.279552 -1.612233 26 6 0 22.112412 9.271924 1.920691 27 8 0 21.749316 8.681349 2.941667 28 7 0 21.387474 9.432137 6.148727 29 1 0 20.445221 9.395711 5.781162 30 6 0 21.816316 8.354467 7.023090 31 1 0 22.060519 8.754903 8.012859 32 6 0 20.729621 7.271044 7.134938 33 1 0 20.561507 6.802094 6.160671 34 1 0 21.078172 6.502371 7.830166 35 16 0 19.121406 7.967345 7.698612 36 6 0 23.123072 7.700080 6.533269 37 8 0 23.979963 7.317633 7.337941 38 7 0 23.230299 7.529121 5.192144 39 1 0 22.581726 7.998887 4.556286 40 6 0 24.452168 6.984726 4.609385 41 1 0 24.849360 6.267479 5.333981 42 6 0 24.198166 6.293339 3.255587 43 1 0 23.858016 7.041481 2.537203 44 1 0 25.167877 5.938376 2.880763 45 6 0 23.206250 5.173591 3.287974 46 7 0 23.524224 3.864566 3.625683 47 1 0 24.436420 3.513844 3.876266 48 6 0 22.392893 3.112696 3.534368 49 1 0 22.350221 2.052241 3.732100 50 7 0 21.372692 3.862333 3.162121 51 6 0 21.862593 5.141706 3.008108 52 1 0 21.218211 5.958527 2.722366 53 6 0 25.446697 8.159310 4.475782 54 8 0 25.599897 8.801088 3.432808 55 26 0 19.472325 3.179428 2.890097 56 6 0 20.395390 -0.025023 3.691582 57 6 0 20.171845 2.550641 -0.388930 58 6 0 18.506492 6.378700 2.074864 59 6 0 18.878745 3.831826 6.180981 60 7 0 20.164339 1.588537 1.859773 61 6 0 20.411715 0.329952 2.341380 62 6 0 20.722901 -0.600682 1.251438 63 6 0 20.734224 0.150861 0.108744 64 6 0 20.363751 1.506851 0.502425 65 6 0 20.984125 -0.291041 -1.302325 66 6 0 20.801052 -2.094196 1.398517 67 6 0 19.387875 -2.724398 1.472692 68 6 0 18.559980 -2.581494 0.165675 69 8 0 19.170417 -2.706780 -0.917358 70 8 0 17.304619 -2.375930 0.306472 71 7 0 19.330473 4.262746 1.162461 72 6 0 19.685972 3.829375 -0.088064 73 6 0 19.486681 4.871276 -1.069217 74 6 0 19.001118 5.965552 -0.379758 75 6 0 18.919578 5.562783 1.019362 76 6 0 19.777450 4.732855 -2.536957 77 6 0 18.614092 7.310727 -0.903525 78 6 0 17.549320 7.297906 -2.009154 79 7 0 18.766298 4.784344 3.930095 80 6 0 18.453337 6.023070 3.423089 81 6 0 18.086515 6.933515 4.486975 82 6 0 18.175272 6.213048 5.659397 83 6 0 18.615850 4.873564 5.284971 84 6 0 17.744815 8.382030 4.278269 85 6 0 17.919351 6.649774 7.069973 86 6 0 16.506439 7.193720 7.329914 87 7 0 19.624730 2.118817 4.599531 88 6 0 19.345467 2.562865 5.863835 89 6 0 19.607182 1.517009 6.846637 90 6 0 20.043939 0.422164 6.153449 91 6 0 20.040783 0.820705 4.741278 92 6 0 19.394697 1.665688 8.324107 93 6 0 20.444438 -0.929340 6.669790 94 6 0 19.468088 -2.086511 6.329101 95 6 0 20.041429 -3.152677 5.324284 96 8 0 19.278941 -4.122142 5.107330 97 8 0 21.191753 -2.924698 4.847323 98 1 0 19.966267 2.507030 8.742350 99 1 0 18.337931 1.844802 8.568215 100 1 0 19.702079 0.760428 8.856399 101 1 0 18.502687 8.875467 3.654499 102 1 0 16.778646 8.512002 3.769240 103 1 0 17.697073 8.925755 5.225536 104 1 0 20.661289 4.108097 -2.707951 105 1 0 18.946012 4.259286 -3.079144 106 1 0 19.970107 5.705140 -3.000105 107 1 0 20.045273 -0.429620 -1.849485 108 1 0 21.609280 0.433367 -1.845008 109 1 0 21.474791 -1.265776 -1.319968 110 1 0 19.170093 -2.622688 7.238970 111 1 0 18.536230 -1.698874 5.899555 112 1 0 16.288516 8.074996 6.720367 113 1 0 15.775121 6.418207 7.077376 114 1 0 16.375058 7.462252 8.385295 115 1 0 17.884454 6.743408 -2.889855 116 1 0 16.648096 6.806328 -1.627124 117 1 0 17.285400 8.316571 -2.318867 118 1 0 19.507093 -3.793460 1.695816 119 1 0 18.838935 -2.306049 2.322006 120 1 0 21.405133 -1.226875 6.227627 121 1 0 20.588133 -0.857336 7.756185 122 1 0 21.312807 -2.523310 0.530906 123 1 0 21.346800 -2.377213 2.306333 124 1 0 18.703878 4.020641 7.234999 125 1 0 18.209522 7.395540 1.838159 126 1 0 20.377841 2.337016 -1.432528 127 1 0 20.687783 -1.042369 3.954854 128 1 0 18.068682 5.800272 7.738648 129 1 0 18.239468 7.931813 -0.086773 130 6 0 15.478473 -2.391411 3.487293 131 8 0 14.684647 -2.035843 4.363737 132 6 0 16.283888 -3.678075 3.578368 133 1 0 15.655981 -4.448172 4.038980 134 1 0 16.629315 -4.009252 2.594333 135 1 0 17.173919 -3.565814 4.215211 136 7 0 13.174506 -1.725591 1.259523 137 1 0 13.821112 -2.497470 1.347314 138 1 0 12.197775 -1.899190 1.077711 139 6 0 21.096235 11.921704 0.595958 140 8 0 20.942520 12.063592 1.801763 141 6 0 21.055448 13.103470 -0.364415 142 1 0 21.730837 13.880934 0.004820 143 1 0 21.333463 12.843411 -1.390417 144 1 0 20.043670 13.522969 -0.366159 145 7 0 23.377752 9.677536 1.688473 146 1 0 24.125416 9.478609 2.357442 147 1 0 23.584612 10.212501 0.858043 148 6 0 22.135492 10.567883 6.009971 149 8 0 23.254272 10.665680 6.511254 150 6 0 21.483771 11.677530 5.202865 151 1 0 21.295565 11.368411 4.169596 152 1 0 20.522271 11.965668 5.645925 153 1 0 22.149209 12.542440 5.198910 154 7 0 26.106500 8.446155 5.629026 155 1 0 25.692433 8.087649 6.490277 156 1 0 26.534215 9.363506 5.673264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333153 0.0150089 0.0135707 Leave Link 202 at Tue Apr 1 14:48:22 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18777.2897771269 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 14:48:22 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75262 LenP2D= 218786. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1311 1300 1302 1303 1311 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 14:48:26 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 14:48:26 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.002516 0.006446 -0.003502 Rot= 1.000000 -0.000056 0.000014 0.000097 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99110011400 Leave Link 401 at Tue Apr 1 14:48:36 2025, MaxMem= 4026531840 cpu: 188.3 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86578625732 DIIS: error= 3.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86578625732 IErMin= 1 ErrMin= 3.24D-03 ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-03 BMatP= 7.13D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.832 Goal= None Shift= 0.000 GapD= 0.832 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.14D-04 MaxDP=1.25D-02 OVMax= 1.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 E= -5072.87898475390 Delta-E= -0.013198496581 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87898475390 IErMin= 2 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 7.13D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: -0.680D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.678D-01 0.107D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=1.65D-03 DE=-1.32D-02 OVMax= 6.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 1.07D+00 E= -5072.87900497871 Delta-E= -0.000020224808 Rises=F Damp=F DIIS: error= 5.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87900497871 IErMin= 2 ErrMin= 3.19D-04 ErrMax= 5.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.19D-04 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.488D-01 0.648D+00 0.401D+00 Coeff-En: 0.000D+00 0.455D+00 0.545D+00 Coeff: -0.147D-01 0.513D+00 0.502D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=1.86D-03 DE=-2.02D-05 OVMax= 1.07D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 1.09D+00 1.33D-01 E= -5072.87903779089 Delta-E= -0.000032812182 Rises=F Damp=F DIIS: error= 4.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87903779089 IErMin= 2 ErrMin= 3.19D-04 ErrMax= 4.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 1.19D-04 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: -0.205D-01 0.241D+00 0.411D+00 0.369D+00 Coeff-En: 0.000D+00 0.000D+00 0.464D+00 0.536D+00 Coeff: -0.650D-02 0.765D-01 0.447D+00 0.483D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.24D-03 DE=-3.28D-05 OVMax= 7.79D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 1.09D+00 5.52D-01 2.63D-01 E= -5072.87916333339 Delta-E= -0.000125542498 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87916333339 IErMin= 5 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.814D-02 0.842D-01 0.292D+00 0.331D+00 0.301D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.146D+00 0.854D+00 Coeff: -0.813D-02 0.841D-01 0.292D+00 0.331D+00 0.302D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=3.61D-04 DE=-1.26D-04 OVMax= 2.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.09D+00 5.09D-01 4.67D-01 3.73D-01 E= -5072.87918506114 Delta-E= -0.000021727748 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87918506114 IErMin= 6 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.698D-02 0.104D+00 0.136D+00 0.186D+00 0.568D+00 Coeff: -0.134D-02 0.698D-02 0.104D+00 0.136D+00 0.186D+00 0.568D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.05D-07 MaxDP=1.33D-04 DE=-2.17D-05 OVMax= 3.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.09D+00 5.25D-01 4.68D-01 4.43D-01 CP: 6.60D-01 E= -5072.87918550518 Delta-E= -0.000000444041 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87918550518 IErMin= 7 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 5.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.869D-02 0.341D-01 0.528D-01 0.971D-01 0.440D+00 Coeff-Com: 0.385D+00 Coeff: 0.253D-03-0.869D-02 0.341D-01 0.528D-01 0.971D-01 0.440D+00 Coeff: 0.385D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=1.37D-04 DE=-4.44D-07 OVMax= 2.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.09D+00 5.26D-01 4.72D-01 4.50D-01 CP: 7.60D-01 6.08D-01 E= -5072.87918562276 Delta-E= -0.000000117583 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87918562276 IErMin= 7 ErrMin= 1.64D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-03-0.105D-01 0.610D-02 0.161D-01 0.461D-01 0.279D+00 Coeff-Com: 0.378D+00 0.284D+00 Coeff: 0.597D-03-0.105D-01 0.610D-02 0.161D-01 0.461D-01 0.279D+00 Coeff: 0.378D+00 0.284D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=7.25D-05 DE=-1.18D-07 OVMax= 1.20D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.09D+00 5.26D-01 4.74D-01 4.53D-01 CP: 8.08D-01 7.58D-01 6.30D-01 E= -5072.87918574450 Delta-E= -0.000000121741 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87918574450 IErMin= 9 ErrMin= 3.47D-06 ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.519D-02-0.475D-02-0.263D-02 0.731D-02 0.830D-01 Coeff-Com: 0.169D+00 0.199D+00 0.554D+00 Coeff: 0.355D-03-0.519D-02-0.475D-02-0.263D-02 0.731D-02 0.830D-01 Coeff: 0.169D+00 0.199D+00 0.554D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.53D-05 DE=-1.22D-07 OVMax= 8.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.09D+00 5.26D-01 4.75D-01 4.61D-01 CP: 8.31D-01 8.94D-01 7.99D-01 1.05D+00 E= -5072.87918576987 Delta-E= -0.000000025371 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87918576987 IErMin=10 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04 0.607D-03-0.615D-02-0.885D-02-0.143D-01-0.567D-01 Coeff-Com: -0.341D-01 0.284D-01 0.417D+00 0.674D+00 Coeff: 0.173D-04 0.607D-03-0.615D-02-0.885D-02-0.143D-01-0.567D-01 Coeff: -0.341D-01 0.284D-01 0.417D+00 0.674D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=5.96D-05 DE=-2.54D-08 OVMax= 9.76D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.47D-08 CP: 1.00D+00 1.09D+00 5.27D-01 4.75D-01 4.65D-01 CP: 8.68D-01 9.95D-01 1.01D+00 1.54D+00 8.87D-01 E= -5072.87918578772 Delta-E= -0.000000017844 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87918578772 IErMin=11 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.384D-02-0.293D-02-0.683D-02-0.182D-01-0.105D+00 Coeff-Com: -0.137D+00-0.923D-01 0.688D-01 0.655D+00 0.636D+00 Coeff: -0.202D-03 0.384D-02-0.293D-02-0.683D-02-0.182D-01-0.105D+00 Coeff: -0.137D+00-0.923D-01 0.688D-01 0.655D+00 0.636D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=5.85D-05 DE=-1.78D-08 OVMax= 9.71D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.09D+00 5.27D-01 4.77D-01 4.68D-01 CP: 8.94D-01 1.13D+00 1.19D+00 1.91D+00 1.56D+00 CP: 8.19D-01 E= -5072.87918580107 Delta-E= -0.000000013348 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87918580107 IErMin=12 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-10 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.273D-02 0.338D-03-0.154D-02-0.795D-02-0.571D-01 Coeff-Com: -0.911D-01-0.831D-01-0.126D+00 0.209D+00 0.488D+00 0.667D+00 Coeff: -0.165D-03 0.273D-02 0.338D-03-0.154D-02-0.795D-02-0.571D-01 Coeff: -0.911D-01-0.831D-01-0.126D+00 0.209D+00 0.488D+00 0.667D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=3.80D-05 DE=-1.33D-08 OVMax= 6.11D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 1.09D+00 5.27D-01 4.77D-01 4.71D-01 CP: 9.11D-01 1.20D+00 1.33D+00 2.20D+00 1.78D+00 CP: 1.27D+00 9.38D-01 E= -5072.87918580662 Delta-E= -0.000000005555 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87918580662 IErMin=13 ErrMin= 7.00D-07 ErrMax= 7.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 8.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-04 0.483D-03 0.136D-02 0.151D-02 0.118D-02-0.137D-02 Coeff-Com: -0.137D-01-0.267D-01-0.119D+00-0.988D-01 0.116D+00 0.495D+00 Coeff-Com: 0.644D+00 Coeff: -0.424D-04 0.483D-03 0.136D-02 0.151D-02 0.118D-02-0.137D-02 Coeff: -0.137D-01-0.267D-01-0.119D+00-0.988D-01 0.116D+00 0.495D+00 Coeff: 0.644D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=1.85D-05 DE=-5.56D-09 OVMax= 3.09D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.09D+00 5.27D-01 4.77D-01 4.72D-01 CP: 9.20D-01 1.25D+00 1.39D+00 2.35D+00 1.96D+00 CP: 1.39D+00 1.24D+00 8.28D-01 E= -5072.87918580523 Delta-E= 0.000000001390 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.87918580662 IErMin=14 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-05-0.243D-03 0.724D-03 0.118D-02 0.218D-02 0.991D-02 Coeff-Com: 0.910D-02-0.131D-03-0.476D-01-0.982D-01-0.249D-01 0.168D+00 Coeff-Com: 0.394D+00 0.586D+00 Coeff: 0.605D-05-0.243D-03 0.724D-03 0.118D-02 0.218D-02 0.991D-02 Coeff: 0.910D-02-0.131D-03-0.476D-01-0.982D-01-0.249D-01 0.168D+00 Coeff: 0.394D+00 0.586D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=4.76D-06 DE= 1.39D-09 OVMax= 9.33D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.58D-09 CP: 1.00D+00 1.09D+00 5.27D-01 4.77D-01 4.73D-01 CP: 9.23D-01 1.26D+00 1.41D+00 2.38D+00 2.00D+00 CP: 1.45D+00 1.32D+00 9.96D-01 8.82D-01 E= -5072.87918580592 Delta-E= -0.000000000688 Rises=F Damp=F DIIS: error= 8.11D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -5072.87918580662 IErMin=15 ErrMin= 8.11D-08 ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-12 BMatP= 4.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-05-0.189D-03 0.248D-03 0.480D-03 0.106D-02 0.560D-02 Coeff-Com: 0.656D-02 0.305D-02-0.128D-01-0.423D-01-0.273D-01 0.354D-01 Coeff-Com: 0.144D+00 0.322D+00 0.565D+00 Coeff: 0.812D-05-0.189D-03 0.248D-03 0.480D-03 0.106D-02 0.560D-02 Coeff: 0.656D-02 0.305D-02-0.128D-01-0.423D-01-0.273D-01 0.354D-01 Coeff: 0.144D+00 0.322D+00 0.565D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=1.38D-06 DE=-6.88D-10 OVMax= 2.79D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.51D-09 CP: 1.00D+00 1.09D+00 5.27D-01 4.77D-01 4.73D-01 CP: 9.23D-01 1.26D+00 1.41D+00 2.38D+00 2.01D+00 CP: 1.46D+00 1.34D+00 1.04D+00 1.05D+00 1.13D+00 E= -5072.87918580631 Delta-E= -0.000000000386 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -5072.87918580662 IErMin=16 ErrMin= 7.09D-08 ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 7.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-05-0.279D-04-0.111D-03-0.133D-03-0.145D-03-0.152D-03 Coeff-Com: 0.715D-03 0.212D-02 0.101D-01 0.109D-01-0.843D-02-0.426D-01 Coeff-Com: -0.610D-01-0.189D-01 0.371D+00 0.736D+00 Coeff: 0.296D-05-0.279D-04-0.111D-03-0.133D-03-0.145D-03-0.152D-03 Coeff: 0.715D-03 0.212D-02 0.101D-01 0.109D-01-0.843D-02-0.426D-01 Coeff: -0.610D-01-0.189D-01 0.371D+00 0.736D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=1.31D-06 DE=-3.86D-10 OVMax= 2.72D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.16D-09 CP: 1.00D+00 1.09D+00 5.27D-01 4.77D-01 4.73D-01 CP: 9.23D-01 1.26D+00 1.41D+00 2.39D+00 2.02D+00 CP: 1.47D+00 1.36D+00 1.10D+00 1.21D+00 1.64D+00 CP: 1.12D+00 E= -5072.87918580625 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -5072.87918580662 IErMin=17 ErrMin= 4.91D-08 ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 3.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-05 0.836D-04-0.234D-03-0.385D-03-0.723D-03-0.330D-02 Coeff-Com: -0.308D-02-0.500D-04 0.159D-01 0.327D-01 0.844D-02-0.553D-01 Coeff-Com: -0.132D+00-0.197D+00-0.939D-02 0.610D+00 0.735D+00 Coeff: -0.212D-05 0.836D-04-0.234D-03-0.385D-03-0.723D-03-0.330D-02 Coeff: -0.308D-02-0.500D-04 0.159D-01 0.327D-01 0.844D-02-0.553D-01 Coeff: -0.132D+00-0.197D+00-0.939D-02 0.610D+00 0.735D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=1.33D-06 DE= 5.09D-11 OVMax= 2.86D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.28D-09 CP: 1.00D+00 1.09D+00 5.27D-01 4.77D-01 4.73D-01 CP: 9.23D-01 1.26D+00 1.41D+00 2.39D+00 2.02D+00 CP: 1.48D+00 1.38D+00 1.14D+00 1.39D+00 2.07D+00 CP: 1.76D+00 1.06D+00 E= -5072.87918580538 Delta-E= 0.000000000873 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=13 EnMin= -5072.87918580662 IErMin=18 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-05 0.679D-04-0.105D-03-0.196D-03-0.411D-03-0.212D-02 Coeff-Com: -0.238D-02-0.110D-02 0.575D-02 0.163D-01 0.991D-02-0.159D-01 Coeff-Com: -0.582D-01-0.122D+00-0.188D+00 0.459D-01 0.495D+00 0.818D+00 Coeff: -0.276D-05 0.679D-04-0.105D-03-0.196D-03-0.411D-03-0.212D-02 Coeff: -0.238D-02-0.110D-02 0.575D-02 0.163D-01 0.991D-02-0.159D-01 Coeff: -0.582D-01-0.122D+00-0.188D+00 0.459D-01 0.495D+00 0.818D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=9.79D-07 DE= 8.73D-10 OVMax= 2.19D-06 SCF Done: E(RB3LYP) = -5072.87918581 A.U. after 18 cycles NFock= 18 Conv=0.35D-08 -V/T= 2.0158 KE= 4.994045655193D+03 PE=-4.953875975834D+04 EE= 2.069454514022D+04 Leave Link 502 at Tue Apr 1 14:55:36 2025, MaxMem= 4026531840 cpu: 7534.6 elap: 419.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 14:55:36 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75262 LenP2D= 218786. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 14:55:37 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 14:55:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 14:56:56 2025, MaxMem= 4026531840 cpu: 1418.8 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04642439D+01 7.39057967D-01-1.32444981D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000180794 -0.000215629 0.000720530 2 1 0.000047972 0.000371243 0.000884804 3 6 -0.000011783 0.000327375 -0.000324067 4 1 0.000135317 -0.000074520 0.000055922 5 6 -0.000351303 0.000334401 -0.000279348 6 1 0.000062001 0.000161680 0.000093374 7 1 -0.000013533 0.000078555 -0.000047649 8 6 0.000241568 -0.000444300 0.000133722 9 1 0.000015747 -0.000093240 0.000024612 10 1 0.000151082 0.000081807 0.000082044 11 16 -0.000406783 0.000277051 -0.000190040 12 6 0.000023889 0.000096467 -0.000090783 13 1 -0.000010070 -0.000056739 0.000034997 14 1 -0.000064560 -0.000012078 -0.000044533 15 1 0.000027036 -0.000058988 0.000076938 16 6 -0.000197633 0.000286021 0.000191940 17 8 0.000134078 -0.000153645 0.000044428 18 7 -0.000350239 -0.000020004 0.000266354 19 1 0.000142691 0.000016424 -0.000018471 20 6 0.000179941 0.000009605 -0.000191000 21 1 -0.000101563 0.000070730 -0.000022051 22 6 0.000089069 -0.000272579 -0.000039836 23 1 -0.000019991 -0.000004094 0.000061334 24 1 0.000090546 0.000001307 0.000013340 25 16 -0.000365483 -0.000106203 0.000161466 26 6 0.000744742 0.001149914 -0.000265772 27 8 -0.000434689 -0.000283901 -0.000059540 28 7 -0.000074342 0.000021447 -0.000456779 29 1 -0.000167458 0.000113655 0.000305065 30 6 0.000072037 -0.000169155 0.000092801 31 1 -0.000192811 0.000049619 0.000053918 32 6 0.000188358 -0.000018501 -0.000157535 33 1 0.000051093 0.000023682 -0.000000416 34 1 -0.000010075 0.000029136 0.000021454 35 16 0.000031286 0.000030584 0.000142370 36 6 0.000020998 -0.000502199 0.000077408 37 8 0.000165983 0.000417042 -0.000425526 38 7 0.000309933 -0.000151575 0.000465974 39 1 0.000073357 -0.000068713 -0.000146648 40 6 -0.000145301 -0.000218598 -0.000049303 41 1 0.000067587 0.000038217 0.000044413 42 6 0.000185249 -0.000114160 -0.000102624 43 1 0.000080927 0.000037382 0.000039084 44 1 0.000027470 0.000001913 -0.000035198 45 6 -0.000080752 0.000088545 -0.000124701 46 7 -0.000168164 -0.000007854 0.000169143 47 1 0.000045645 0.000023733 0.000082724 48 6 0.000359559 0.000183450 -0.000291731 49 1 0.000025829 0.000019133 -0.000017207 50 7 -0.000092961 -0.000414560 0.000218068 51 6 -0.000086236 0.000231686 0.000037437 52 1 0.000070208 0.000003107 0.000055637 53 6 -0.000700713 0.000731295 0.000106311 54 8 0.000351571 -0.000168511 0.000086844 55 26 -0.000194453 -0.000071452 -0.000015674 56 6 0.000328060 -0.000298103 -0.000361364 57 6 -0.000239136 0.000722403 -0.000171533 58 6 -0.000018658 0.000250783 0.000853268 59 6 0.000069898 -0.000279374 0.000145389 60 7 0.000161224 0.000218865 0.000103576 61 6 -0.000218648 -0.000161628 0.000011269 62 6 0.000025953 -0.000128545 0.000055133 63 6 0.000061895 -0.000171505 -0.000007454 64 6 0.000174297 -0.000413330 0.000550756 65 6 -0.000093452 0.000194194 -0.000061773 66 6 -0.000156623 -0.000141904 -0.000087791 67 6 -0.000188910 0.000187205 -0.000242278 68 6 0.000335475 0.000158024 0.000662392 69 8 -0.000491536 0.000017134 -0.000202325 70 8 0.001007071 -0.000626486 -0.001855829 71 7 -0.000196136 -0.000064686 0.000132900 72 6 -0.000016292 -0.000365578 0.000107814 73 6 0.000344191 0.000507149 -0.000197433 74 6 -0.000410279 -0.000602040 -0.000317240 75 6 0.000615281 -0.000374885 -0.000235554 76 6 0.000031721 0.000022454 0.000054362 77 6 0.000282556 0.000487998 -0.000293066 78 6 -0.000024757 0.000032489 0.000023137 79 7 0.000116823 -0.000151624 -0.000010432 80 6 -0.000031319 -0.000175005 -0.000450299 81 6 -0.000191113 0.000169560 0.000325551 82 6 -0.000025048 0.000331764 -0.000112894 83 6 -0.000031447 0.000065065 -0.000391102 84 6 -0.000106710 -0.000032791 0.000116201 85 6 -0.000003483 0.000078867 -0.000073635 86 6 -0.000019334 -0.000004472 0.000042255 87 7 0.000247872 -0.000571289 -0.000762837 88 6 0.000021821 0.000284752 0.000460412 89 6 -0.000365516 0.000010360 0.000253918 90 6 -0.000150538 -0.000230867 0.000208006 91 6 -0.000322639 0.000281653 0.000051299 92 6 0.000001928 -0.000018733 0.000033639 93 6 0.000398892 0.000253289 0.000184192 94 6 -0.000496560 0.000679244 -0.000673458 95 6 0.001188744 -0.000526483 0.000396888 96 8 0.000021081 0.000267446 -0.000306084 97 8 -0.000682303 0.000258001 -0.000589457 98 1 -0.000006794 -0.000032535 -0.000017013 99 1 0.000030099 -0.000017798 -0.000030648 100 1 -0.000022417 0.000051424 -0.000018411 101 1 0.000006523 0.000004045 0.000022078 102 1 0.000020810 -0.000020305 -0.000002128 103 1 0.000068823 -0.000048416 -0.000102345 104 1 -0.000011440 0.000037232 -0.000047717 105 1 -0.000013013 0.000033785 0.000066159 106 1 0.000052578 -0.000055604 0.000010815 107 1 -0.000049574 -0.000074465 0.000083601 108 1 -0.000027874 -0.000099845 0.000057045 109 1 0.000188279 0.000018448 -0.000018925 110 1 0.000115687 0.000111831 0.000223422 111 1 -0.000182423 -0.000041826 0.000140721 112 1 -0.000023049 -0.000028197 0.000024404 113 1 -0.000035393 0.000007528 0.000002753 114 1 0.000023476 -0.000025457 -0.000041896 115 1 -0.000042594 0.000017698 0.000006234 116 1 -0.000021995 -0.000020967 -0.000022885 117 1 0.000006671 -0.000058157 0.000000669 118 1 -0.000052987 0.000040088 0.000016105 119 1 0.000055208 0.000019698 -0.000074038 120 1 -0.000131370 -0.000186969 0.000150494 121 1 0.000097081 0.000003505 -0.000027692 122 1 0.000077192 0.000069055 0.000104347 123 1 0.000059078 -0.000015949 0.000034220 124 1 0.000037593 0.000021165 -0.000011705 125 1 -0.000066252 -0.000099416 0.000052748 126 1 0.000000107 0.000017455 0.000035223 127 1 -0.000290998 0.000038251 0.000028172 128 1 0.000056657 -0.000009495 0.000064544 129 1 -0.000011653 0.000003169 -0.000075811 130 6 0.000988342 0.000279024 0.000855329 131 8 -0.000217677 -0.000147183 -0.000092250 132 6 -0.000233855 -0.000035840 0.000328791 133 1 -0.000170052 -0.000234693 -0.000368926 134 1 -0.000175099 -0.000202512 -0.000005962 135 1 -0.000132450 0.000306521 0.000074853 136 7 0.000007892 -0.000041844 -0.000704828 137 1 -0.000087502 -0.000054338 0.000085487 138 1 -0.000163767 -0.000092379 0.000253760 139 6 -0.000410937 0.000090871 -0.000257839 140 8 0.000229157 -0.000036605 0.000283608 141 6 0.000238269 0.000053294 0.000076305 142 1 -0.000063787 0.000023023 -0.000011144 143 1 0.000001212 0.000006945 -0.000008468 144 1 -0.000034526 -0.000082393 -0.000016797 145 7 -0.000396925 0.000070776 0.000291251 146 1 -0.000087043 -0.000742882 -0.000407449 147 1 -0.000077001 -0.000192269 -0.000146917 148 6 -0.000245291 0.000144536 0.000376308 149 8 0.000100962 -0.000031247 -0.000307344 150 6 -0.000035764 -0.000056163 0.000041801 151 1 0.000096175 0.000037018 -0.000154260 152 1 0.000032798 -0.000047802 -0.000143081 153 1 -0.000004643 0.000032586 -0.000006097 154 7 0.000091206 -0.000327052 0.000147480 155 1 0.000249084 -0.000201091 0.000300244 156 1 -0.000150239 0.000078352 0.000067065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855829 RMS 0.000264254 Leave Link 716 at Tue Apr 1 14:56:56 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004472214 RMS 0.000645729 Search for a local minimum. Step number 24 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64573D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -1.02D-04 DEPred=-2.97D-04 R= 3.45D-01 Trust test= 3.45D-01 RLast= 4.90D-01 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00049 0.00230 0.00234 0.00239 0.00242 Eigenvalues --- 0.00259 0.00268 0.00272 0.00276 0.00290 Eigenvalues --- 0.00297 0.00310 0.00344 0.00396 0.00427 Eigenvalues --- 0.00452 0.00489 0.00506 0.00535 0.00632 Eigenvalues --- 0.00732 0.00756 0.00768 0.00779 0.00782 Eigenvalues --- 0.00794 0.00852 0.00915 0.00937 0.00980 Eigenvalues --- 0.01040 0.01069 0.01089 0.01105 0.01137 Eigenvalues --- 0.01177 0.01201 0.01227 0.01297 0.01302 Eigenvalues --- 0.01332 0.01348 0.01367 0.01408 0.01417 Eigenvalues --- 0.01432 0.01452 0.01474 0.01500 0.01530 Eigenvalues --- 0.01543 0.01576 0.01595 0.01621 0.01627 Eigenvalues --- 0.01675 0.01735 0.01760 0.01811 0.01828 Eigenvalues --- 0.01876 0.01918 0.01932 0.01945 0.01967 Eigenvalues --- 0.01978 0.01989 0.01997 0.02018 0.02047 Eigenvalues --- 0.02061 0.02070 0.02089 0.02112 0.02135 Eigenvalues --- 0.02147 0.02162 0.02190 0.02230 0.02256 Eigenvalues --- 0.02273 0.02313 0.02395 0.02427 0.02494 Eigenvalues --- 0.02500 0.02544 0.02712 0.02910 0.02995 Eigenvalues --- 0.03092 0.03110 0.03326 0.03462 0.03636 Eigenvalues --- 0.03767 0.03876 0.03996 0.04158 0.04239 Eigenvalues --- 0.04267 0.04296 0.04390 0.04527 0.04617 Eigenvalues --- 0.04635 0.04734 0.04884 0.04891 0.04930 Eigenvalues --- 0.05031 0.05101 0.05158 0.05249 0.05265 Eigenvalues --- 0.05306 0.05349 0.05356 0.05407 0.05516 Eigenvalues --- 0.05579 0.05601 0.05655 0.05674 0.05675 Eigenvalues --- 0.05759 0.05886 0.05931 0.06087 0.06200 Eigenvalues --- 0.06265 0.06433 0.06541 0.06563 0.06803 Eigenvalues --- 0.06870 0.06942 0.07014 0.07032 0.07044 Eigenvalues --- 0.07069 0.07070 0.07097 0.07168 0.07180 Eigenvalues --- 0.07186 0.07200 0.07229 0.07305 0.07347 Eigenvalues --- 0.07371 0.07427 0.07529 0.07534 0.07972 Eigenvalues --- 0.08039 0.08816 0.08982 0.09039 0.09349 Eigenvalues --- 0.09562 0.09606 0.09757 0.09815 0.09964 Eigenvalues --- 0.10154 0.10781 0.11216 0.11492 0.11663 Eigenvalues --- 0.11886 0.12206 0.12487 0.12885 0.13005 Eigenvalues --- 0.13112 0.13188 0.13265 0.13394 0.13566 Eigenvalues --- 0.13629 0.14029 0.14315 0.14643 0.15225 Eigenvalues --- 0.15391 0.15762 0.15801 0.15889 0.15894 Eigenvalues --- 0.15970 0.15982 0.15987 0.15993 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16013 0.16020 Eigenvalues --- 0.16023 0.16069 0.16087 0.16120 0.16140 Eigenvalues --- 0.16236 0.16274 0.16668 0.17158 0.17255 Eigenvalues --- 0.17452 0.17558 0.17874 0.18271 0.18718 Eigenvalues --- 0.18852 0.19006 0.19266 0.19386 0.19709 Eigenvalues --- 0.19846 0.19973 0.20263 0.20635 0.21117 Eigenvalues --- 0.21179 0.21557 0.22057 0.22123 0.22459 Eigenvalues --- 0.22556 0.22648 0.22831 0.22882 0.23007 Eigenvalues --- 0.23347 0.23553 0.23586 0.23657 0.23708 Eigenvalues --- 0.23747 0.23793 0.23836 0.24032 0.24113 Eigenvalues --- 0.24235 0.24400 0.24586 0.24654 0.24798 Eigenvalues --- 0.24802 0.24853 0.24858 0.24892 0.24909 Eigenvalues --- 0.24932 0.24938 0.24943 0.24959 0.24971 Eigenvalues --- 0.24974 0.24982 0.24985 0.24989 0.24996 Eigenvalues --- 0.24996 0.24997 0.25000 0.25009 0.25033 Eigenvalues --- 0.25218 0.25796 0.26598 0.26647 0.26812 Eigenvalues --- 0.27071 0.27874 0.28066 0.28102 0.28138 Eigenvalues --- 0.28341 0.28395 0.28550 0.28626 0.28720 Eigenvalues --- 0.28880 0.29081 0.29444 0.29567 0.30148 Eigenvalues --- 0.30544 0.30653 0.30977 0.31293 0.31545 Eigenvalues --- 0.31739 0.31948 0.32169 0.32420 0.32454 Eigenvalues --- 0.32516 0.32616 0.32648 0.33163 0.33615 Eigenvalues --- 0.33845 0.33868 0.33891 0.33901 0.33925 Eigenvalues --- 0.33930 0.33944 0.33954 0.33959 0.33969 Eigenvalues --- 0.33973 0.33977 0.33987 0.34055 0.34120 Eigenvalues --- 0.34142 0.34146 0.34170 0.34174 0.34210 Eigenvalues --- 0.34226 0.34238 0.34246 0.34265 0.34267 Eigenvalues --- 0.34305 0.34321 0.34326 0.34336 0.34344 Eigenvalues --- 0.34353 0.34368 0.34369 0.34375 0.34376 Eigenvalues --- 0.34409 0.34422 0.34423 0.34437 0.34437 Eigenvalues --- 0.34450 0.34457 0.34474 0.34486 0.34519 Eigenvalues --- 0.34530 0.34567 0.34609 0.34628 0.34648 Eigenvalues --- 0.34658 0.34668 0.34675 0.34739 0.34746 Eigenvalues --- 0.34969 0.35299 0.35463 0.35521 0.35586 Eigenvalues --- 0.35618 0.36130 0.36204 0.36320 0.36501 Eigenvalues --- 0.37232 0.37302 0.37383 0.37528 0.37856 Eigenvalues --- 0.38005 0.38700 0.39149 0.39317 0.39800 Eigenvalues --- 0.41156 0.41608 0.41768 0.42361 0.43560 Eigenvalues --- 0.43873 0.44396 0.44643 0.44777 0.45245 Eigenvalues --- 0.45369 0.45478 0.45482 0.45934 0.45983 Eigenvalues --- 0.46000 0.46059 0.46113 0.46528 0.47555 Eigenvalues --- 0.48148 0.48372 0.48566 0.48782 0.48952 Eigenvalues --- 0.49066 0.49325 0.49809 0.50436 0.51295 Eigenvalues --- 0.51432 0.52010 0.52318 0.52374 0.53078 Eigenvalues --- 0.54175 0.54373 0.56673 0.58447 0.60821 Eigenvalues --- 0.69028 0.71775 0.77155 0.82424 0.82826 Eigenvalues --- 0.84953 0.88257 0.89664 0.90831 0.91275 Eigenvalues --- 0.91551 0.92300 0.93009 1.33379 1.50828 Eigenvalues --- 4.66710 31.61549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 RFO step: Lambda=-5.42906338D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-03 Rises=F DC= -1.02D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1157410859D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 7.47D-04 Info= 0 Equed=N FErr= 1.93D-13 BErr= 7.02D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.99952 0.69246 -0.56148 0.15701 -0.28751 Iteration 1 RMS(Cart)= 0.02283646 RMS(Int)= 0.00012416 Iteration 2 RMS(Cart)= 0.00026859 RMS(Int)= 0.00004085 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004085 ITry= 1 IFail=0 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98848 -0.00068 0.00085 -0.00180 -0.00095 1.98753 R2 2.74203 0.00017 -0.00074 0.00052 -0.00022 2.74182 R3 2.58356 0.00067 -0.00092 0.00049 -0.00043 2.58313 R4 2.07123 0.00001 -0.00010 -0.00006 -0.00015 2.07108 R5 2.91594 0.00138 -0.00010 -0.00003 -0.00013 2.91581 R6 2.91673 0.00033 0.00006 0.00042 0.00048 2.91721 R7 2.07498 -0.00016 -0.00002 -0.00013 -0.00015 2.07483 R8 2.06933 0.00008 0.00017 -0.00011 0.00006 2.06938 R9 2.89017 -0.00023 0.00081 -0.00086 -0.00005 2.89012 R10 2.06151 0.00009 -0.00010 0.00015 0.00005 2.06156 R11 2.06678 0.00003 -0.00003 0.00002 -0.00001 2.06677 R12 3.48578 -0.00174 0.00021 -0.00018 0.00004 3.48581 R13 3.44894 0.00000 -0.00021 0.00015 -0.00006 3.44887 R14 4.71092 0.00018 0.00187 -0.00257 -0.00070 4.71022 R15 2.06590 0.00003 0.00001 -0.00002 -0.00001 2.06588 R16 2.06333 -0.00004 0.00001 -0.00007 -0.00006 2.06327 R17 2.06742 -0.00008 0.00004 -0.00012 -0.00008 2.06734 R18 2.32312 -0.00020 -0.00020 -0.00010 -0.00030 2.32282 R19 2.57220 0.00037 0.00058 -0.00011 0.00047 2.57267 R20 1.91959 -0.00001 0.00004 -0.00008 -0.00005 1.91955 R21 2.76361 -0.00016 -0.00000 -0.00019 -0.00020 2.76341 R22 2.59809 0.00009 -0.00015 0.00034 0.00020 2.59829 R23 2.06846 0.00008 0.00003 0.00010 0.00013 2.06859 R24 2.91779 -0.00016 -0.00005 -0.00009 -0.00014 2.91765 R25 2.90651 -0.00060 -0.00035 0.00009 -0.00026 2.90625 R26 2.06944 -0.00004 -0.00006 -0.00007 -0.00013 2.06931 R27 2.06740 -0.00001 0.00003 -0.00002 0.00001 2.06741 R28 3.46117 -0.00051 -0.00017 0.00004 -0.00013 3.46103 R29 3.60020 -0.00050 -0.00036 -0.00134 -0.00170 3.59850 R30 2.33212 0.00021 -0.00017 0.00046 0.00030 2.33241 R31 2.54905 -0.00074 0.00019 -0.00072 -0.00054 2.54852 R32 1.91252 0.00004 -0.00008 -0.00002 -0.00010 1.91243 R33 2.74485 0.00045 -0.00025 0.00023 -0.00002 2.74483 R34 2.58327 0.00005 -0.00017 0.00056 0.00039 2.58366 R35 2.06977 0.00002 0.00002 0.00003 0.00005 2.06982 R36 2.90749 -0.00032 0.00002 -0.00020 -0.00018 2.90731 R37 2.91273 0.00023 -0.00059 0.00048 -0.00011 2.91262 R38 2.06782 -0.00002 -0.00002 0.00002 -0.00000 2.06782 R39 2.06637 -0.00001 0.00000 -0.00002 -0.00001 2.06635 R40 3.47880 0.00011 -0.00012 0.00019 0.00007 3.47887 R41 3.57359 -0.00006 -0.00042 -0.00048 -0.00091 3.57268 R42 2.33595 -0.00029 0.00010 -0.00024 -0.00014 2.33581 R43 2.56289 -0.00059 0.00007 -0.00025 -0.00018 2.56271 R44 1.93237 0.00001 0.00008 -0.00008 -0.00000 1.93237 R45 2.75728 -0.00042 -0.00021 -0.00006 -0.00027 2.75701 R46 2.06771 0.00003 -0.00009 0.00011 0.00002 2.06774 R47 2.91245 0.00035 0.00011 -0.00007 0.00004 2.91249 R48 2.91936 -0.00008 -0.00020 0.00029 0.00009 2.91945 R49 2.06274 -0.00003 0.00015 -0.00016 -0.00001 2.06273 R50 2.07597 0.00004 -0.00001 -0.00000 -0.00001 2.07596 R51 2.82751 0.00019 0.00017 -0.00002 0.00014 2.82765 R52 2.62441 -0.00019 -0.00000 -0.00034 -0.00034 2.62407 R53 2.59434 0.00044 0.00006 0.00031 0.00037 2.59470 R54 1.90656 0.00005 -0.00001 0.00009 0.00008 1.90664 R55 2.57278 -0.00026 0.00006 -0.00051 -0.00045 2.57232 R56 2.04010 -0.00002 0.00000 -0.00005 -0.00004 2.04006 R57 2.49368 0.00013 0.00004 0.00021 0.00025 2.49393 R58 2.60516 0.00050 0.00004 0.00045 0.00049 2.60565 R59 3.85048 0.00052 -0.00001 0.00102 0.00101 3.85148 R60 2.03887 -0.00005 -0.00001 -0.00008 -0.00009 2.03878 R61 2.33222 -0.00012 -0.00003 0.00009 0.00005 2.33227 R62 2.56863 0.00043 -0.00014 -0.00005 -0.00018 2.56845 R63 3.81303 0.00089 -0.00050 -0.00032 -0.00082 3.81221 R64 3.86283 0.00039 0.00045 0.00001 0.00045 3.86328 R65 3.85237 -0.00035 0.00015 -0.00040 -0.00025 3.85211 R66 3.81251 -0.00075 0.00062 -0.00123 -0.00062 3.81189 R67 2.63840 -0.00006 -0.00014 -0.00112 -0.00126 2.63714 R68 2.63403 0.00109 -0.00006 0.00110 0.00105 2.63507 R69 2.06127 -0.00011 0.00002 -0.00014 -0.00012 2.06115 R70 2.61906 0.00015 0.00021 0.00124 0.00146 2.62052 R71 2.64680 -0.00088 0.00011 -0.00121 -0.00109 2.64570 R72 2.05030 -0.00004 -0.00006 -0.00001 -0.00007 2.05023 R73 2.63916 0.00078 -0.00005 0.00118 0.00113 2.64029 R74 2.63683 -0.00020 0.00015 -0.00102 -0.00086 2.63598 R75 2.05119 -0.00009 0.00000 -0.00012 -0.00012 2.05107 R76 2.64370 0.00059 -0.00017 0.00068 0.00052 2.64423 R77 2.62439 0.00000 -0.00006 -0.00065 -0.00070 2.62369 R78 2.05032 -0.00001 -0.00004 -0.00003 -0.00007 2.05025 R79 2.58912 0.00006 0.00006 0.00113 0.00118 2.59030 R80 2.59714 0.00022 -0.00018 -0.00105 -0.00123 2.59591 R81 2.77145 0.00175 -0.00050 0.00025 -0.00025 2.77120 R82 2.58464 -0.00076 0.00039 -0.00029 0.00010 2.58474 R83 2.83983 0.00016 0.00013 -0.00010 0.00003 2.83986 R84 2.75857 -0.00038 0.00036 0.00010 0.00046 2.75904 R85 2.83386 -0.00006 0.00008 -0.00017 -0.00009 2.83377 R86 2.07012 0.00001 -0.00007 0.00002 -0.00005 2.07007 R87 2.07878 -0.00011 -0.00002 -0.00017 -0.00019 2.07859 R88 2.06246 0.00007 -0.00003 0.00012 0.00009 2.06255 R89 2.92739 -0.00060 -0.00029 0.00053 0.00025 2.92763 R90 2.06904 -0.00007 0.00002 -0.00011 -0.00009 2.06895 R91 2.07188 0.00006 -0.00005 -0.00003 -0.00008 2.07180 R92 2.93615 0.00068 -0.00049 -0.00081 -0.00130 2.93485 R93 2.07603 -0.00004 -0.00009 -0.00005 -0.00014 2.07588 R94 2.06809 -0.00008 0.00001 -0.00005 -0.00004 2.06805 R95 2.36124 -0.00007 -0.00026 0.00053 0.00027 2.36151 R96 2.41856 -0.00129 -0.00008 -0.00054 -0.00062 2.41794 R97 2.58969 -0.00016 -0.00007 0.00059 0.00052 2.59021 R98 2.59065 0.00013 -0.00008 -0.00087 -0.00095 2.58970 R99 2.73060 0.00023 -0.00000 0.00078 0.00078 2.73138 R100 2.61067 -0.00043 -0.00005 -0.00045 -0.00051 2.61017 R101 2.83960 -0.00007 0.00007 -0.00025 -0.00018 2.83942 R102 2.75564 0.00071 0.00009 0.00067 0.00077 2.75640 R103 2.82425 0.00054 0.00001 0.00082 0.00083 2.82508 R104 2.07072 -0.00002 -0.00011 -0.00001 -0.00012 2.07060 R105 2.07829 -0.00004 0.00003 -0.00008 -0.00005 2.07824 R106 2.06747 -0.00004 0.00006 -0.00010 -0.00004 2.06743 R107 2.90079 0.00005 0.00003 0.00004 0.00007 2.90085 R108 2.06420 -0.00005 0.00007 -0.00008 -0.00001 2.06419 R109 2.06614 -0.00003 -0.00001 0.00002 0.00001 2.06615 R110 2.06992 0.00002 -0.00003 0.00003 -0.00000 2.06992 R111 2.07290 -0.00006 -0.00000 -0.00012 -0.00012 2.07278 R112 2.59756 -0.00014 -0.00009 0.00043 0.00034 2.59790 R113 2.58159 0.00009 -0.00000 -0.00074 -0.00074 2.58085 R114 2.73542 0.00040 -0.00005 0.00100 0.00095 2.73637 R115 2.60585 -0.00007 -0.00006 -0.00043 -0.00049 2.60536 R116 2.83995 -0.00010 0.00000 -0.00019 -0.00018 2.83977 R117 2.75701 0.00008 0.00003 0.00052 0.00055 2.75756 R118 2.83204 0.00005 0.00016 0.00024 0.00040 2.83244 R119 2.07607 -0.00001 -0.00008 0.00003 -0.00005 2.07602 R120 2.07826 -0.00002 0.00003 -0.00007 -0.00004 2.07822 R121 2.06597 -0.00012 0.00009 -0.00020 -0.00010 2.06587 R122 2.90291 0.00004 0.00012 0.00006 0.00018 2.90309 R123 2.06238 0.00005 -0.00005 0.00011 0.00006 2.06244 R124 2.06637 -0.00003 -0.00001 -0.00004 -0.00006 2.06631 R125 2.07011 0.00002 -0.00001 0.00001 0.00001 2.07011 R126 2.07285 -0.00005 0.00002 -0.00012 -0.00010 2.07275 R127 2.58667 0.00035 -0.00024 0.00224 0.00200 2.58867 R128 2.58988 -0.00024 0.00022 -0.00181 -0.00159 2.58829 R129 2.75680 0.00040 -0.00052 -0.00008 -0.00060 2.75620 R130 2.58413 0.00036 -0.00000 0.00015 0.00016 2.58428 R131 2.83470 -0.00003 0.00015 -0.00020 -0.00005 2.83465 R132 2.77286 -0.00055 0.00074 -0.00012 0.00063 2.77349 R133 2.83684 -0.00082 0.00083 -0.00111 -0.00027 2.83656 R134 2.07825 -0.00004 -0.00001 -0.00011 -0.00012 2.07812 R135 2.07735 -0.00004 -0.00002 -0.00009 -0.00011 2.07723 R136 2.06777 -0.00006 -0.00002 -0.00008 -0.00010 2.06768 R137 2.93265 -0.00036 -0.00016 0.00026 0.00010 2.93275 R138 2.07609 -0.00012 0.00011 -0.00031 -0.00021 2.07589 R139 2.07534 -0.00001 -0.00007 -0.00009 -0.00016 2.07518 R140 2.97299 0.00051 -0.00087 0.00279 0.00191 2.97491 R141 2.07367 0.00010 0.00015 -0.00001 0.00013 2.07380 R142 2.07279 0.00009 -0.00021 0.00006 -0.00015 2.07264 R143 2.36655 -0.00017 -0.00005 -0.00032 -0.00037 2.36618 R144 2.39236 -0.00035 -0.00016 -0.00102 -0.00119 2.39117 R145 2.33344 0.00003 0.00042 -0.00017 0.00025 2.33370 R146 2.87368 -0.00024 -0.00028 -0.00018 -0.00046 2.87323 R147 2.06964 0.00011 -0.00047 0.00013 -0.00034 2.06930 R148 2.06778 0.00001 0.00023 0.00012 0.00034 2.06813 R149 2.07898 -0.00003 0.00046 -0.00014 0.00032 2.07930 R150 1.91003 -0.00001 0.00003 -0.00008 -0.00005 1.90998 R151 1.90590 0.00013 0.00008 0.00015 0.00023 1.90613 R152 2.31268 0.00025 0.00003 0.00009 0.00012 2.31280 R153 2.87869 -0.00003 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-0.00029 3.10722 D386 3.10626 -0.00007 0.00035 -0.00029 0.00005 3.10631 D387 -1.09323 -0.00006 0.00039 -0.00011 0.00028 -1.09295 D388 0.98877 -0.00007 0.00043 -0.00021 0.00023 0.98899 D389 0.02280 0.00001 -0.00016 -0.00031 -0.00048 0.02232 D390 -3.11733 -0.00011 0.00073 -0.00064 0.00009 -3.11724 D391 -3.13121 -0.00007 -0.00084 -0.00022 -0.00107 -3.13228 D392 0.01185 -0.00019 0.00005 -0.00055 -0.00050 0.01135 D393 -0.04201 0.00046 -0.00120 -0.00095 -0.00215 -0.04416 D394 3.11650 -0.00001 -0.00116 -0.00248 -0.00364 3.11286 D395 3.11214 0.00053 -0.00051 -0.00104 -0.00154 3.11060 D396 -0.01254 0.00006 -0.00047 -0.00257 -0.00303 -0.01557 D397 3.13628 0.00014 0.00129 0.00330 0.00458 3.14086 D398 0.01179 0.00001 0.00067 -0.00023 0.00044 0.01223 D399 -0.00677 0.00025 0.00041 0.00362 0.00402 -0.00274 D400 -3.13125 0.00012 -0.00021 0.00009 -0.00012 -3.13137 D401 -0.00101 -0.00020 -0.00065 -0.00485 -0.00550 -0.00651 D402 -3.13434 -0.00030 -0.00168 -0.00476 -0.00643 -3.14077 D403 3.12255 -0.00006 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-0.00073 0.01756 -0.03279 -0.01522 1.94175 D422 -2.20570 -0.00053 0.01124 -0.03064 -0.01939 -2.22509 D423 -0.16883 -0.00050 0.01173 -0.03066 -0.01893 -0.18776 D424 -0.15539 -0.00025 0.01258 -0.02891 -0.01633 -0.17172 D425 1.96512 -0.00005 0.00626 -0.02675 -0.02049 1.94463 D426 -2.28119 -0.00002 0.00675 -0.02677 -0.02003 -2.30122 D427 -2.17409 -0.00029 0.01278 -0.02937 -0.01659 -2.19068 D428 -0.05358 -0.00008 0.00646 -0.02721 -0.02075 -0.07433 D429 1.98330 -0.00005 0.00695 -0.02723 -0.02029 1.96300 D430 3.07792 0.00014 0.03548 -0.01138 0.02410 3.10202 D431 -0.06435 -0.00073 0.02813 -0.01700 0.01113 -0.05322 D432 0.92545 0.00041 0.04025 -0.01195 0.02829 0.95373 D433 -2.21683 -0.00046 0.03290 -0.01757 0.01532 -2.20151 D434 -1.04632 0.00022 0.04054 -0.01201 0.02855 -1.01777 D435 2.09459 -0.00065 0.03319 -0.01763 0.01558 2.11018 D436 -2.47633 0.00041 -0.03522 0.01624 -0.01899 -2.49532 D437 -0.35213 0.00017 -0.03365 0.01527 -0.01839 -0.37052 D438 1.74884 0.00027 -0.03618 0.01521 -0.02098 1.72786 D439 0.64748 0.00001 -0.01911 -0.00538 -0.02448 0.62300 D440 2.77168 -0.00023 -0.01754 -0.00635 -0.02389 2.74779 D441 -1.41054 -0.00014 -0.02007 -0.00641 -0.02647 -1.43701 D442 -2.23477 -0.00000 -0.00473 -0.00110 -0.00583 -2.24060 D443 -0.10901 0.00006 -0.00465 -0.00080 -0.00545 -0.11446 D444 2.01165 -0.00001 -0.00481 -0.00113 -0.00594 2.00571 D445 0.88802 -0.00011 -0.00423 -0.00477 -0.00900 0.87902 D446 3.01379 -0.00005 -0.00416 -0.00446 -0.00862 3.00517 D447 -1.14874 -0.00012 -0.00431 -0.00480 -0.00911 -1.15785 D448 -1.08843 -0.00000 -0.01580 -0.00610 -0.02190 -1.11032 D449 1.00623 0.00003 -0.01652 -0.00556 -0.02209 0.98414 D450 3.09698 0.00008 -0.01543 -0.00523 -0.02066 3.07632 D451 2.05406 -0.00024 -0.01831 -0.00730 -0.02560 2.02845 D452 -2.13447 -0.00020 -0.01904 -0.00676 -0.02580 -2.16027 D453 -0.04372 -0.00015 -0.01794 -0.00643 -0.02436 -0.06809 Item Value Threshold Converged? Maximum Force 0.004472 0.002500 NO RMS Force 0.000646 0.001667 YES Maximum Displacement 0.163216 0.010000 NO RMS Displacement 0.022833 0.006667 NO Predicted change in Energy=-2.233354D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 14:56:56 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.699558 -1.656483 2.350005 2 1 0 16.398002 -1.970761 1.629173 3 6 0 15.024290 -0.386454 2.159819 4 1 0 15.015999 0.174568 3.101269 5 6 0 15.722342 0.429672 1.051918 6 1 0 15.878664 -0.232837 0.190439 7 1 0 15.046853 1.232928 0.739388 8 6 0 17.101290 0.989714 1.403881 9 1 0 17.755742 0.188496 1.750108 10 1 0 17.562726 1.425226 0.513060 11 16 0 17.156959 2.268308 2.732300 12 6 0 16.083053 3.545018 1.992301 13 1 0 15.045006 3.202694 1.972313 14 1 0 16.166094 4.430442 2.625729 15 1 0 16.422579 3.797440 0.983431 16 6 0 13.536716 -0.520033 1.769486 17 8 0 12.754435 0.423963 1.857790 18 7 0 21.365478 10.697831 -0.002200 19 1 0 21.153820 10.616912 -0.992383 20 6 0 21.114456 9.473429 0.756910 21 1 0 20.124941 9.504229 1.223994 22 6 0 21.217914 8.256524 -0.187668 23 1 0 22.231086 8.198357 -0.599001 24 1 0 21.030971 7.336578 0.374158 25 16 0 20.064902 8.288001 -1.610329 26 6 0 22.110605 9.265230 1.909969 27 8 0 21.730088 8.701778 2.940080 28 7 0 21.367282 9.421784 6.136737 29 1 0 20.424842 9.376949 5.770723 30 6 0 21.801312 8.358192 7.025642 31 1 0 22.043527 8.773408 8.009825 32 6 0 20.720287 7.270894 7.152521 33 1 0 20.553984 6.788882 6.184337 34 1 0 21.073587 6.513051 7.857165 35 16 0 19.108892 7.965713 7.709023 36 6 0 23.110751 7.702685 6.544746 37 8 0 23.970408 7.336770 7.354024 38 7 0 23.222111 7.522747 5.205230 39 1 0 22.574233 7.987120 4.564719 40 6 0 24.447622 6.980685 4.628328 41 1 0 24.841917 6.261989 5.353089 42 6 0 24.199962 6.293039 3.271428 43 1 0 23.864379 7.043299 2.553112 44 1 0 25.170971 5.937498 2.900552 45 6 0 23.206057 5.174785 3.297149 46 7 0 23.522152 3.864568 3.631243 47 1 0 24.433718 3.512283 3.882096 48 6 0 22.390573 3.114041 3.535602 49 1 0 22.347092 2.053005 3.729887 50 7 0 21.370946 3.865781 3.165555 51 6 0 21.862432 5.145344 3.015910 52 1 0 21.219427 5.964190 2.733061 53 6 0 25.441978 8.156430 4.503375 54 8 0 25.589951 8.810691 3.467391 55 26 0 19.469729 3.183663 2.893513 56 6 0 20.398003 -0.019952 3.689732 57 6 0 20.163793 2.559453 -0.387569 58 6 0 18.497661 6.382217 2.083188 59 6 0 18.874822 3.830402 6.185421 60 7 0 20.160981 1.595048 1.860023 61 6 0 20.410950 0.335820 2.340390 62 6 0 20.721141 -0.593591 1.249302 63 6 0 20.730140 0.159122 0.107294 64 6 0 20.358377 1.514440 0.502977 65 6 0 20.978753 -0.280986 -1.304510 66 6 0 20.801189 -2.087066 1.395932 67 6 0 19.388997 -2.719661 1.471255 68 6 0 18.563173 -2.584343 0.162939 69 8 0 19.174362 -2.714237 -0.919289 70 8 0 17.307806 -2.378158 0.299737 71 7 0 19.323796 4.268804 1.167079 72 6 0 19.677186 3.836831 -0.084829 73 6 0 19.473480 4.879360 -1.065017 74 6 0 18.985418 5.971211 -0.374016 75 6 0 18.910481 5.567727 1.025688 76 6 0 19.760312 4.742649 -2.533593 77 6 0 18.591431 7.315028 -0.897336 78 6 0 17.523495 7.296220 -1.999872 79 7 0 18.762372 4.786181 3.936038 80 6 0 18.446856 6.025119 3.430645 81 6 0 18.077855 6.933540 4.496188 82 6 0 18.168229 6.211684 5.667325 83 6 0 18.611157 4.873311 5.290568 84 6 0 17.731884 8.381204 4.289313 85 6 0 17.911387 6.645406 7.078886 86 6 0 16.496393 7.183577 7.340086 87 7 0 19.623942 2.120791 4.600990 88 6 0 19.343381 2.562884 5.866839 89 6 0 19.607004 1.516331 6.847913 90 6 0 20.051004 0.425104 6.153460 91 6 0 20.042895 0.824329 4.741158 92 6 0 19.394101 1.662691 8.325530 93 6 0 20.463057 -0.922708 6.669940 94 6 0 19.495980 -2.087219 6.327580 95 6 0 20.070098 -3.137739 5.305291 96 8 0 19.302358 -4.097967 5.067879 97 8 0 21.217379 -2.900321 4.827271 98 1 0 19.963038 2.505393 8.744450 99 1 0 18.336784 1.838190 8.569609 100 1 0 19.704315 0.758012 8.857062 101 1 0 18.485385 8.876504 3.661783 102 1 0 16.762815 8.508888 3.785286 103 1 0 17.687718 8.924559 5.236902 104 1 0 20.642345 4.116413 -2.708050 105 1 0 18.926308 4.271878 -3.074219 106 1 0 19.953600 5.715385 -2.995480 107 1 0 20.039124 -0.428163 -1.848028 108 1 0 21.595945 0.448311 -1.849551 109 1 0 21.478189 -1.251281 -1.323604 110 1 0 19.218319 -2.637027 7.235828 111 1 0 18.553054 -1.708147 5.915080 112 1 0 16.275005 8.065123 6.732233 113 1 0 15.767738 6.405884 7.086547 114 1 0 16.364455 7.449763 8.395936 115 1 0 17.858709 6.742429 -2.880994 116 1 0 16.625460 6.801046 -1.614988 117 1 0 17.254267 8.313353 -2.309824 118 1 0 19.509428 -3.787288 1.700151 119 1 0 18.837980 -2.298255 2.317677 120 1 0 21.426792 -1.212608 6.229600 121 1 0 20.604354 -0.849212 7.756465 122 1 0 21.313559 -2.515455 0.528386 123 1 0 21.347302 -2.369260 2.303736 124 1 0 18.699085 4.017682 7.239531 125 1 0 18.197601 7.398382 1.847763 126 1 0 20.368065 2.346799 -1.431664 127 1 0 20.691649 -1.037226 3.951623 128 1 0 18.063816 5.795215 7.746032 129 1 0 18.216309 7.935172 -0.080104 130 6 0 15.493857 -2.388501 3.485935 131 8 0 14.691191 -2.044878 4.359276 132 6 0 16.306316 -3.670787 3.572004 133 1 0 15.688714 -4.441969 4.044159 134 1 0 16.640530 -4.003987 2.584583 135 1 0 17.205446 -3.551326 4.194901 136 7 0 13.188860 -1.725742 1.241599 137 1 0 13.841826 -2.493455 1.317770 138 1 0 12.212321 -1.907905 1.066584 139 6 0 21.146929 11.927520 0.572780 140 8 0 20.998578 12.077208 1.778379 141 6 0 21.130939 13.105990 -0.392103 142 1 0 21.817207 13.873621 -0.022464 143 1 0 21.409576 12.837160 -1.415665 144 1 0 20.126233 13.542124 -0.400716 145 7 0 23.389149 9.618617 1.666642 146 1 0 24.131857 9.401249 2.335619 147 1 0 23.612251 10.132803 0.827323 148 6 0 22.111078 10.558480 5.981946 149 8 0 23.230436 10.665841 6.479727 150 6 0 21.456220 11.653922 5.158268 151 1 0 21.290683 11.335909 4.123776 152 1 0 20.482877 11.930070 5.582575 153 1 0 22.108964 12.528424 5.160041 154 7 0 26.118580 8.419616 5.652405 155 1 0 25.717200 8.045848 6.513251 156 1 0 26.552240 9.333607 5.707126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332786 0.0150261 0.0135834 Leave Link 202 at Tue Apr 1 14:56:56 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18779.6156236883 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 14:56:56 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75299 LenP2D= 218856. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1311 1300 1302 1303 1311 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 14:57:00 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 14:57:00 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000943 -0.011410 0.002091 Rot= 1.000000 -0.000074 -0.000033 -0.000203 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99125057588 Leave Link 401 at Tue Apr 1 14:57:11 2025, MaxMem= 4026531840 cpu: 188.9 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87480892100 DIIS: error= 9.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87480892100 IErMin= 1 ErrMin= 9.39D-04 ErrMax= 9.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 2.46D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.832 Goal= None Shift= 0.000 RMSDP=6.63D-05 MaxDP=8.22D-03 OVMax= 8.67D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.63D-05 CP: 1.00D+00 E= -5072.87920570243 Delta-E= -0.004396781431 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87920570243 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-05 BMatP= 2.46D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.501D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.500D-01 0.105D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.53D-03 DE=-4.40D-03 OVMax= 3.19D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.06D+00 E= -5072.87918513611 Delta-E= 0.000020566324 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87920570243 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 3.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 5.35D-05 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01 Coeff-Com: -0.455D-01 0.656D+00 0.390D+00 Coeff-En: 0.000D+00 0.576D+00 0.424D+00 Coeff: -0.161D-01 0.604D+00 0.412D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.39D-03 DE= 2.06D-05 OVMax= 4.18D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.18D-06 CP: 1.00D+00 1.08D+00 3.48D-01 E= -5072.87926385099 Delta-E= -0.000078714878 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87926385099 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 5.35D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.212D-01 0.255D+00 0.302D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.219D+00 0.781D+00 Coeff: -0.211D-01 0.255D+00 0.302D+00 0.465D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=5.02D-04 DE=-7.87D-05 OVMax= 2.64D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.08D+00 5.24D-01 4.32D-01 E= -5072.87928066391 Delta-E= -0.000016812919 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87928066391 IErMin= 5 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.120D+00 0.191D+00 0.373D+00 0.327D+00 Coeff: -0.110D-01 0.120D+00 0.191D+00 0.373D+00 0.327D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.34D-04 DE=-1.68D-05 OVMax= 1.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.08D+00 5.07D-01 5.75D-01 4.28D-01 E= -5072.87928491087 Delta-E= -0.000004246966 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87928491087 IErMin= 6 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 5.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-02 0.436D-01 0.948D-01 0.215D+00 0.290D+00 0.361D+00 Coeff: -0.453D-02 0.436D-01 0.948D-01 0.215D+00 0.290D+00 0.361D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.24D-07 MaxDP=2.19D-04 DE=-4.25D-06 OVMax= 3.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.07D-07 CP: 1.00D+00 1.08D+00 5.07D-01 6.10D-01 4.58D-01 CP: 5.28D-01 E= -5072.87928537846 Delta-E= -0.000000467586 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87928537846 IErMin= 7 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-03 0.349D-03 0.246D-01 0.776D-01 0.169D+00 0.355D+00 Coeff-Com: 0.374D+00 Coeff: -0.589D-03 0.349D-03 0.246D-01 0.776D-01 0.169D+00 0.355D+00 Coeff: 0.374D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=1.01D-04 DE=-4.68D-07 OVMax= 2.89D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.08D+00 5.18D-01 5.96D-01 5.45D-01 CP: 6.18D-01 4.38D-01 E= -5072.87928572728 Delta-E= -0.000000348820 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87928572728 IErMin= 8 ErrMin= 6.57D-06 ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 4.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-03-0.967D-02-0.328D-02 0.864D-02 0.601D-01 0.182D+00 Coeff-Com: 0.275D+00 0.486D+00 Coeff: 0.538D-03-0.967D-02-0.328D-02 0.864D-02 0.601D-01 0.182D+00 Coeff: 0.275D+00 0.486D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=5.27D-05 DE=-3.49D-07 OVMax= 9.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.08D+00 5.17D-01 6.04D-01 5.41D-01 CP: 6.81D-01 5.78D-01 7.81D-01 E= -5072.87928577482 Delta-E= -0.000000047541 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87928577482 IErMin= 9 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.636D-02-0.624D-02-0.739D-02 0.105D-01 0.574D-01 Coeff-Com: 0.113D+00 0.300D+00 0.538D+00 Coeff: 0.438D-03-0.636D-02-0.624D-02-0.739D-02 0.105D-01 0.574D-01 Coeff: 0.113D+00 0.300D+00 0.538D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=3.66D-05 DE=-4.75D-08 OVMax= 7.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.15D-08 CP: 1.00D+00 1.08D+00 5.17D-01 6.05D-01 5.52D-01 CP: 6.98D-01 6.19D-01 1.00D+00 9.84D-01 E= -5072.87928578592 Delta-E= -0.000000011096 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87928578592 IErMin=10 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 5.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-04-0.416D-03-0.298D-02-0.866D-02-0.172D-01-0.343D-01 Coeff-Com: -0.328D-01 0.978D-02 0.368D+00 0.719D+00 Coeff: 0.857D-04-0.416D-03-0.298D-02-0.866D-02-0.172D-01-0.343D-01 Coeff: -0.328D-01 0.978D-02 0.368D+00 0.719D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=4.65D-05 DE=-1.11D-08 OVMax= 9.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.08D+00 5.17D-01 6.07D-01 5.56D-01 CP: 7.25D-01 6.64D-01 1.17D+00 1.47D+00 1.02D+00 E= -5072.87928579524 Delta-E= -0.000000009324 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87928579524 IErMin=11 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.340D-02 0.115D-02-0.291D-02-0.202D-01-0.619D-01 Coeff-Com: -0.919D-01-0.161D+00 0.137D-01 0.616D+00 0.704D+00 Coeff: -0.179D-03 0.340D-02 0.115D-02-0.291D-02-0.202D-01-0.619D-01 Coeff: -0.919D-01-0.161D+00 0.137D-01 0.616D+00 0.704D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.60D-05 DE=-9.32D-09 OVMax= 9.21D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.08D+00 5.18D-01 6.08D-01 5.62D-01 CP: 7.42D-01 7.08D-01 1.36D+00 1.80D+00 1.63D+00 CP: 8.76D-01 E= -5072.87928579989 Delta-E= -0.000000004649 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87928579989 IErMin=12 ErrMin= 6.98D-07 ErrMax= 6.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.282D-02 0.211D-02 0.118D-02-0.902D-02-0.352D-01 Coeff-Com: -0.592D-01-0.129D+00-0.125D+00 0.209D+00 0.541D+00 0.601D+00 Coeff: -0.172D-03 0.282D-02 0.211D-02 0.118D-02-0.902D-02-0.352D-01 Coeff: -0.592D-01-0.129D+00-0.125D+00 0.209D+00 0.541D+00 0.601D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=2.49D-05 DE=-4.65D-09 OVMax= 4.97D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.08D+00 5.18D-01 6.09D-01 5.65D-01 CP: 7.52D-01 7.30D-01 1.46D+00 2.02D+00 1.83D+00 CP: 1.33D+00 7.13D-01 E= -5072.87928580181 Delta-E= -0.000000001921 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87928580181 IErMin=13 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-04 0.116D-02 0.132D-02 0.189D-02-0.762D-03-0.841D-02 Coeff-Com: -0.183D-01-0.514D-01-0.104D+00-0.321D-01 0.205D+00 0.489D+00 Coeff-Com: 0.517D+00 Coeff: -0.811D-04 0.116D-02 0.132D-02 0.189D-02-0.762D-03-0.841D-02 Coeff: -0.183D-01-0.514D-01-0.104D+00-0.321D-01 0.205D+00 0.489D+00 Coeff: 0.517D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.09D-05 DE=-1.92D-09 OVMax= 2.14D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 9.67D-09 CP: 1.00D+00 1.08D+00 5.18D-01 6.09D-01 5.66D-01 CP: 7.56D-01 7.39D-01 1.50D+00 2.11D+00 1.96D+00 CP: 1.40D+00 1.06D+00 5.99D-01 E= -5072.87928580188 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87928580188 IErMin=14 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-05-0.393D-04 0.302D-03 0.986D-03 0.213D-02 0.444D-02 Coeff-Com: 0.453D-02 0.151D-02-0.373D-01-0.866D-01-0.165D-01 0.173D+00 Coeff-Com: 0.375D+00 0.578D+00 Coeff: -0.637D-05-0.393D-04 0.302D-03 0.986D-03 0.213D-02 0.444D-02 Coeff: 0.453D-02 0.151D-02-0.373D-01-0.866D-01-0.165D-01 0.173D+00 Coeff: 0.375D+00 0.578D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=4.33D-06 DE=-6.91D-11 OVMax= 8.08D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.42D-09 CP: 1.00D+00 1.08D+00 5.18D-01 6.09D-01 5.66D-01 CP: 7.58D-01 7.42D-01 1.52D+00 2.15D+00 2.01D+00 CP: 1.47D+00 1.09D+00 8.08D-01 6.94D-01 E= -5072.87928580288 Delta-E= -0.000000000997 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87928580288 IErMin=15 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-12 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-05-0.169D-03 0.419D-04 0.426D-03 0.150D-02 0.390D-02 Coeff-Com: 0.520D-02 0.708D-02-0.119D-01-0.534D-01-0.359D-01 0.556D-01 Coeff-Com: 0.186D+00 0.386D+00 0.455D+00 Coeff: 0.548D-05-0.169D-03 0.419D-04 0.426D-03 0.150D-02 0.390D-02 Coeff: 0.520D-02 0.708D-02-0.119D-01-0.534D-01-0.359D-01 0.556D-01 Coeff: 0.186D+00 0.386D+00 0.455D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=8.77D-07 DE=-9.97D-10 OVMax= 1.43D-06 SCF Done: E(RB3LYP) = -5072.87928580 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0158 KE= 4.994049109621D+03 PE=-4.954346589107D+04 EE= 2.069692187195D+04 Leave Link 502 at Tue Apr 1 15:03:08 2025, MaxMem= 4026531840 cpu: 6412.2 elap: 357.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 15:03:08 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75299 LenP2D= 218856. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 15:03:09 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 15:03:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 15:04:28 2025, MaxMem= 4026531840 cpu: 1426.2 elap: 79.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04251327D+01 6.24174076D-01-1.31944365D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000281799 0.000130871 0.000359958 2 1 0.000121685 -0.000109985 0.000664164 3 6 0.000089167 0.000347904 -0.000100457 4 1 0.000020586 -0.000026410 0.000016196 5 6 -0.000296131 0.000243616 -0.000215296 6 1 0.000035210 0.000110952 0.000015479 7 1 -0.000040201 0.000095571 -0.000068244 8 6 0.000249233 -0.000300087 0.000163511 9 1 0.000027285 -0.000062967 0.000013152 10 1 0.000153797 0.000072082 0.000059879 11 16 -0.000319298 0.000191657 -0.000164085 12 6 0.000003367 0.000043184 -0.000077441 13 1 -0.000016245 -0.000040299 0.000002751 14 1 -0.000047037 -0.000023227 -0.000045039 15 1 0.000022796 -0.000034535 0.000058822 16 6 0.000002002 0.000511311 0.000577391 17 8 0.000097167 -0.000169094 -0.000131930 18 7 -0.000408793 -0.000035298 -0.000011788 19 1 0.000120448 0.000112650 0.000067576 20 6 -0.000043018 0.000077461 0.000003336 21 1 -0.000054138 0.000042378 -0.000061002 22 6 0.000331730 0.000185011 -0.000171473 23 1 0.000039512 -0.000057468 0.000112976 24 1 0.000041484 0.000009940 -0.000038028 25 16 -0.000348221 -0.000150191 0.000199333 26 6 0.000263336 -0.000001918 -0.000239604 27 8 0.000130632 -0.000458846 0.000361093 28 7 -0.000052526 -0.000116078 -0.000231637 29 1 -0.000145954 0.000085356 0.000303984 30 6 -0.000133528 -0.000310600 0.000077333 31 1 -0.000116487 -0.000012968 0.000049601 32 6 0.000092474 0.000037321 -0.000114392 33 1 -0.000009614 0.000010823 -0.000015984 34 1 -0.000027117 0.000005253 0.000029493 35 16 0.000033662 0.000045741 0.000130515 36 6 0.000912772 0.001144125 0.000264657 37 8 -0.000228098 -0.000534286 -0.000464627 38 7 -0.000018903 -0.000545341 -0.000314721 39 1 -0.000132346 0.000112531 0.000083543 40 6 -0.000342144 0.000414308 0.000242119 41 1 0.000032890 -0.000063046 -0.000062237 42 6 0.000116658 -0.000188411 0.000052638 43 1 -0.000013095 -0.000053769 -0.000019051 44 1 0.000016927 -0.000018865 -0.000054522 45 6 -0.000154406 0.000122264 -0.000139414 46 7 -0.000002040 -0.000045393 0.000085087 47 1 0.000014813 0.000005497 0.000035009 48 6 0.000142038 0.000133583 -0.000161192 49 1 -0.000003866 -0.000005250 -0.000020682 50 7 0.000083983 -0.000220366 0.000112329 51 6 0.000028188 0.000085277 0.000147055 52 1 -0.000056611 0.000016242 -0.000032291 53 6 0.000268114 -0.000538312 -0.000322828 54 8 -0.000073846 -0.000091948 0.000184004 55 26 -0.000362386 0.000005429 -0.000112716 56 6 0.000019757 -0.000191066 0.000156789 57 6 -0.000024048 0.000027011 0.000027746 58 6 0.000125518 0.000116064 0.000161073 59 6 -0.000019309 0.000005038 0.000030835 60 7 0.000234144 -0.000118531 0.000427729 61 6 -0.000355169 0.000185359 -0.000246960 62 6 -0.000011995 -0.000138107 -0.000008159 63 6 0.000004662 -0.000034605 0.000073056 64 6 0.000187255 -0.000058125 -0.000106630 65 6 -0.000122122 0.000090929 -0.000028766 66 6 -0.000062180 -0.000190485 0.000039090 67 6 -0.000085604 0.000223250 -0.000268624 68 6 0.000373195 0.000415790 -0.000008895 69 8 -0.000132573 -0.000050349 -0.000144811 70 8 0.000348223 -0.000390368 -0.001183489 71 7 0.000114562 -0.000253449 -0.000041624 72 6 -0.000086705 0.000003244 0.000170643 73 6 0.000212830 0.000159721 -0.000071740 74 6 -0.000340806 -0.000388787 -0.000082194 75 6 0.000070255 0.000185338 -0.000028444 76 6 0.000002265 0.000008927 0.000036631 77 6 0.000138949 0.000211774 -0.000210627 78 6 0.000005939 0.000023760 0.000026458 79 7 0.000141644 0.000056682 -0.000201058 80 6 -0.000100017 -0.000131770 -0.000000373 81 6 -0.000064302 0.000034702 -0.000030116 82 6 0.000032378 0.000064157 0.000014091 83 6 -0.000006304 0.000054185 0.000112695 84 6 -0.000068811 -0.000010701 0.000074569 85 6 -0.000088307 -0.000036226 -0.000127746 86 6 0.000032320 -0.000001244 0.000057858 87 7 -0.000104805 -0.000001300 -0.000065095 88 6 -0.000042132 0.000002239 -0.000222950 89 6 0.000067351 0.000029093 0.000170020 90 6 -0.000267285 -0.000163847 -0.000026301 91 6 0.000274672 -0.000155197 0.000057752 92 6 0.000035297 -0.000018550 0.000001596 93 6 -0.000054923 0.000017683 0.000117130 94 6 0.000226124 0.000025638 -0.000204859 95 6 -0.000821163 0.000903882 -0.000658406 96 8 0.000520980 -0.000562512 0.000110205 97 8 0.000215981 -0.000144100 -0.000035481 98 1 -0.000005257 0.000004073 0.000023871 99 1 0.000010277 -0.000003740 -0.000022925 100 1 -0.000017528 0.000019596 -0.000011644 101 1 0.000015660 -0.000018479 0.000002559 102 1 0.000003906 0.000002768 -0.000009380 103 1 0.000022092 -0.000023115 -0.000034483 104 1 0.000002591 0.000006204 -0.000033722 105 1 -0.000002379 0.000006499 0.000027490 106 1 0.000041728 -0.000031436 -0.000001980 107 1 -0.000052364 -0.000082529 0.000030294 108 1 -0.000048625 -0.000078592 0.000027517 109 1 0.000172338 -0.000029211 -0.000000317 110 1 -0.000000737 0.000116289 0.000317458 111 1 0.000007017 -0.000013181 0.000078996 112 1 -0.000015208 0.000006506 -0.000015719 113 1 -0.000010590 0.000003072 -0.000017748 114 1 0.000014116 -0.000011155 -0.000013634 115 1 -0.000038304 0.000022873 0.000017248 116 1 -0.000020013 -0.000005995 -0.000008183 117 1 -0.000011627 -0.000011394 -0.000014729 118 1 0.000018306 0.000051513 0.000057048 119 1 0.000130843 0.000027686 -0.000069140 120 1 -0.000087520 -0.000090177 0.000021067 121 1 0.000089842 0.000007849 0.000028421 122 1 0.000009382 0.000037595 0.000022415 123 1 0.000106029 0.000010302 0.000036588 124 1 0.000022023 0.000008206 0.000008200 125 1 -0.000021492 -0.000052695 0.000018255 126 1 0.000012847 0.000012971 0.000018481 127 1 -0.000032638 0.000168269 -0.000003319 128 1 0.000039411 0.000004783 0.000055041 129 1 0.000000116 -0.000025303 -0.000024698 130 6 0.000065059 -0.000305429 0.000489070 131 8 0.000098338 0.000076014 0.000015483 132 6 0.000139254 0.000083407 0.000353057 133 1 -0.000220635 -0.000191188 -0.000333906 134 1 -0.000247107 -0.000113790 0.000029998 135 1 -0.000246753 0.000178179 0.000155888 136 7 0.000067838 -0.000176742 -0.000676727 137 1 0.000061161 -0.000155070 0.000148975 138 1 -0.000123061 -0.000097861 0.000221389 139 6 0.000237913 -0.000023104 -0.000065739 140 8 0.000030355 -0.000006913 -0.000006571 141 6 0.000052663 0.000067059 0.000033679 142 1 -0.000054520 -0.000028093 0.000016883 143 1 -0.000002893 0.000001075 -0.000019624 144 1 -0.000050790 -0.000034358 -0.000055380 145 7 -0.000350927 -0.000025084 -0.000125378 146 1 0.000269634 0.000321552 0.000298505 147 1 -0.000020846 -0.000058265 -0.000094793 148 6 -0.000162950 0.000185190 -0.000014908 149 8 0.000070048 0.000033412 -0.000107573 150 6 -0.000116760 -0.000144063 0.000215291 151 1 0.000201825 0.000066888 0.000051376 152 1 0.000008885 -0.000011911 -0.000114828 153 1 -0.000009517 0.000042319 -0.000042414 154 7 0.000144732 -0.000153073 0.000157796 155 1 -0.000400050 0.000383754 -0.000079119 156 1 -0.000084992 0.000057514 0.000095320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183489 RMS 0.000194343 Leave Link 716 at Tue Apr 1 15:04:28 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003987747 RMS 0.000564552 Search for a local minimum. Step number 25 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56455D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -1.00D-04 DEPred=-2.23D-04 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.66D-01 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 ITU= -1 1 -1 -1 0 Eigenvalues --- 0.00066 0.00230 0.00233 0.00239 0.00241 Eigenvalues --- 0.00259 0.00268 0.00273 0.00277 0.00292 Eigenvalues --- 0.00306 0.00312 0.00355 0.00397 0.00429 Eigenvalues --- 0.00455 0.00476 0.00506 0.00535 0.00641 Eigenvalues --- 0.00750 0.00756 0.00768 0.00778 0.00782 Eigenvalues --- 0.00794 0.00853 0.00916 0.00937 0.00976 Eigenvalues --- 0.01040 0.01048 0.01090 0.01110 0.01127 Eigenvalues --- 0.01174 0.01202 0.01235 0.01302 0.01322 Eigenvalues --- 0.01332 0.01352 0.01374 0.01407 0.01415 Eigenvalues --- 0.01446 0.01466 0.01492 0.01521 0.01536 Eigenvalues --- 0.01556 0.01580 0.01596 0.01625 0.01635 Eigenvalues --- 0.01671 0.01751 0.01772 0.01793 0.01826 Eigenvalues --- 0.01909 0.01918 0.01932 0.01945 0.01967 Eigenvalues --- 0.01980 0.01991 0.02000 0.02016 0.02048 Eigenvalues --- 0.02058 0.02070 0.02093 0.02123 0.02131 Eigenvalues --- 0.02148 0.02162 0.02190 0.02235 0.02251 Eigenvalues --- 0.02295 0.02315 0.02398 0.02429 0.02495 Eigenvalues --- 0.02546 0.02592 0.02775 0.02909 0.02985 Eigenvalues --- 0.03095 0.03305 0.03453 0.03462 0.03653 Eigenvalues --- 0.03768 0.03919 0.04085 0.04180 0.04257 Eigenvalues --- 0.04265 0.04304 0.04385 0.04559 0.04635 Eigenvalues --- 0.04726 0.04766 0.04888 0.04930 0.04991 Eigenvalues --- 0.05067 0.05123 0.05171 0.05262 0.05279 Eigenvalues --- 0.05350 0.05356 0.05359 0.05418 0.05568 Eigenvalues --- 0.05592 0.05632 0.05670 0.05673 0.05740 Eigenvalues --- 0.05782 0.05909 0.05947 0.06092 0.06205 Eigenvalues --- 0.06405 0.06408 0.06549 0.06769 0.06773 Eigenvalues --- 0.06872 0.06962 0.07010 0.07016 0.07046 Eigenvalues --- 0.07072 0.07073 0.07092 0.07158 0.07179 Eigenvalues --- 0.07185 0.07199 0.07225 0.07347 0.07366 Eigenvalues --- 0.07409 0.07421 0.07528 0.07534 0.07959 Eigenvalues --- 0.08027 0.08803 0.08986 0.09044 0.09429 Eigenvalues --- 0.09565 0.09610 0.09749 0.09808 0.09958 Eigenvalues --- 0.10166 0.10777 0.11223 0.11503 0.11660 Eigenvalues --- 0.11848 0.12192 0.12475 0.12799 0.13016 Eigenvalues --- 0.13110 0.13155 0.13338 0.13360 0.13504 Eigenvalues --- 0.13685 0.14028 0.14319 0.14690 0.15141 Eigenvalues --- 0.15404 0.15741 0.15788 0.15873 0.15894 Eigenvalues --- 0.15968 0.15984 0.15988 0.15993 0.15993 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16013 0.16016 Eigenvalues --- 0.16024 0.16076 0.16089 0.16124 0.16147 Eigenvalues --- 0.16184 0.16299 0.16683 0.17147 0.17245 Eigenvalues --- 0.17483 0.17612 0.17869 0.18314 0.18691 Eigenvalues --- 0.18850 0.19006 0.19290 0.19383 0.19608 Eigenvalues --- 0.19876 0.19973 0.20264 0.20698 0.21126 Eigenvalues --- 0.21180 0.21554 0.22042 0.22153 0.22443 Eigenvalues --- 0.22564 0.22646 0.22829 0.22866 0.22985 Eigenvalues --- 0.23305 0.23549 0.23602 0.23661 0.23704 Eigenvalues --- 0.23746 0.23795 0.23830 0.24035 0.24135 Eigenvalues --- 0.24234 0.24386 0.24600 0.24660 0.24791 Eigenvalues --- 0.24813 0.24854 0.24859 0.24891 0.24901 Eigenvalues --- 0.24925 0.24939 0.24943 0.24958 0.24962 Eigenvalues --- 0.24978 0.24979 0.24987 0.24988 0.24994 Eigenvalues --- 0.24995 0.24997 0.25000 0.25006 0.25041 Eigenvalues --- 0.25197 0.25777 0.26478 0.26625 0.26931 Eigenvalues --- 0.27382 0.27873 0.27992 0.28099 0.28123 Eigenvalues --- 0.28340 0.28400 0.28551 0.28631 0.28716 Eigenvalues --- 0.28807 0.29368 0.29443 0.29797 0.30118 Eigenvalues --- 0.30544 0.30723 0.31015 0.31340 0.31595 Eigenvalues --- 0.31705 0.31954 0.32171 0.32419 0.32453 Eigenvalues --- 0.32515 0.32612 0.32620 0.33213 0.33633 Eigenvalues --- 0.33822 0.33866 0.33889 0.33897 0.33924 Eigenvalues --- 0.33930 0.33943 0.33953 0.33959 0.33969 Eigenvalues --- 0.33969 0.33984 0.33990 0.34045 0.34120 Eigenvalues --- 0.34142 0.34150 0.34169 0.34175 0.34210 Eigenvalues --- 0.34225 0.34239 0.34246 0.34264 0.34266 Eigenvalues --- 0.34303 0.34319 0.34325 0.34336 0.34346 Eigenvalues --- 0.34354 0.34367 0.34372 0.34374 0.34400 Eigenvalues --- 0.34412 0.34423 0.34423 0.34437 0.34447 Eigenvalues --- 0.34451 0.34462 0.34484 0.34511 0.34522 Eigenvalues --- 0.34530 0.34567 0.34607 0.34623 0.34647 Eigenvalues --- 0.34658 0.34669 0.34686 0.34730 0.34746 Eigenvalues --- 0.34967 0.35254 0.35463 0.35527 0.35586 Eigenvalues --- 0.35618 0.36088 0.36154 0.36311 0.36442 Eigenvalues --- 0.37207 0.37322 0.37383 0.37636 0.37776 Eigenvalues --- 0.37944 0.38697 0.39152 0.39307 0.39803 Eigenvalues --- 0.41132 0.41490 0.41757 0.42361 0.43546 Eigenvalues --- 0.43873 0.44199 0.44626 0.44756 0.45240 Eigenvalues --- 0.45370 0.45478 0.45582 0.45803 0.45945 Eigenvalues --- 0.45998 0.46066 0.46081 0.46527 0.47602 Eigenvalues --- 0.47999 0.48356 0.48566 0.48789 0.48841 Eigenvalues --- 0.49059 0.49325 0.49688 0.50413 0.51300 Eigenvalues --- 0.51455 0.52042 0.52325 0.52461 0.52719 Eigenvalues --- 0.54126 0.54379 0.56514 0.58531 0.60764 Eigenvalues --- 0.67187 0.70586 0.76964 0.82356 0.82833 Eigenvalues --- 0.84856 0.88218 0.89637 0.90772 0.91260 Eigenvalues --- 0.91561 0.92307 0.93004 1.34281 1.50894 Eigenvalues --- 4.66950 31.07298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 RFO step: Lambda=-3.05255547D-04. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-03 Rises=F DC= -1.00D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6739726440D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 8.26D-04 Info= 0 Equed=N FErr= 1.07D-13 BErr= 1.03D-16 DidBck=F Rises=F RFO-DIIS coefs: 0.93944 -0.29107 0.64323 -0.22389 -0.08601 RFO-DIIS coefs: 0.01830 Iteration 1 RMS(Cart)= 0.01555021 RMS(Int)= 0.00010282 Iteration 2 RMS(Cart)= 0.00015711 RMS(Int)= 0.00001659 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001659 ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98753 -0.00034 -0.00056 -0.00017 -0.00073 1.98680 R2 2.74182 0.00018 0.00046 0.00075 0.00121 2.74303 R3 2.58313 0.00080 0.00069 0.00080 0.00149 2.58461 R4 2.07108 0.00000 0.00006 0.00014 0.00020 2.07128 R5 2.91581 0.00145 -0.00022 0.00016 -0.00005 2.91576 R6 2.91721 -0.00013 -0.00003 -0.00022 -0.00025 2.91696 R7 2.07483 -0.00007 -0.00005 -0.00002 -0.00007 2.07476 R8 2.06938 0.00011 -0.00007 0.00016 0.00009 2.06947 R9 2.89012 0.00009 0.00003 -0.00019 -0.00016 2.88996 R10 2.06156 0.00007 0.00002 0.00018 0.00021 2.06177 R11 2.06677 0.00004 -0.00000 0.00004 0.00003 2.06681 R12 3.48581 -0.00136 0.00018 -0.00051 -0.00033 3.48549 R13 3.44887 0.00001 0.00002 0.00012 0.00014 3.44902 R14 4.71022 0.00034 -0.00085 -0.00172 -0.00257 4.70765 R15 2.06588 0.00003 0.00004 0.00005 0.00009 2.06598 R16 2.06327 -0.00005 -0.00004 -0.00001 -0.00005 2.06322 R17 2.06734 -0.00006 -0.00005 -0.00006 -0.00011 2.06723 R18 2.32282 -0.00020 0.00014 -0.00011 0.00003 2.32285 R19 2.57267 0.00050 -0.00067 0.00096 0.00029 2.57296 R20 1.91955 -0.00010 0.00000 -0.00016 -0.00016 1.91938 R21 2.76341 0.00005 -0.00026 0.00023 -0.00003 2.76338 R22 2.59829 -0.00009 0.00012 -0.00034 -0.00021 2.59807 R23 2.06859 0.00002 0.00003 -0.00001 0.00002 2.06861 R24 2.91765 0.00002 0.00030 -0.00020 0.00010 2.91775 R25 2.90625 0.00037 -0.00011 0.00044 0.00034 2.90659 R26 2.06931 -0.00000 -0.00006 0.00014 0.00008 2.06939 R27 2.06741 -0.00003 0.00001 -0.00011 -0.00010 2.06731 R28 3.46103 0.00034 0.00008 0.00003 0.00011 3.46115 R29 3.59850 0.00003 0.00063 -0.00192 -0.00129 3.59722 R30 2.33241 0.00047 0.00020 -0.00012 0.00009 2.33250 R31 2.54852 -0.00005 -0.00032 0.00015 -0.00017 2.54835 R32 1.91243 0.00002 0.00002 0.00017 0.00020 1.91262 R33 2.74483 0.00012 0.00021 0.00046 0.00068 2.74551 R34 2.58366 0.00014 0.00006 0.00023 0.00029 2.58395 R35 2.06982 0.00001 0.00001 0.00007 0.00008 2.06990 R36 2.90731 -0.00012 -0.00031 -0.00005 -0.00036 2.90695 R37 2.91262 0.00025 -0.00021 0.00118 0.00096 2.91359 R38 2.06782 0.00001 -0.00002 0.00000 -0.00002 2.06780 R39 2.06635 0.00001 0.00002 -0.00000 0.00002 2.06637 R40 3.47887 -0.00006 -0.00009 0.00037 0.00028 3.47916 R41 3.57268 0.00005 0.00023 -0.00036 -0.00013 3.57255 R42 2.33581 -0.00030 -0.00007 -0.00018 -0.00024 2.33557 R43 2.56271 -0.00005 -0.00006 -0.00015 -0.00021 2.56250 R44 1.93237 0.00008 0.00009 -0.00010 -0.00002 1.93235 R45 2.75701 -0.00029 -0.00031 0.00018 -0.00013 2.75688 R46 2.06774 0.00001 0.00001 0.00007 0.00007 2.06781 R47 2.91249 -0.00011 -0.00001 0.00001 0.00000 2.91249 R48 2.91945 -0.00036 -0.00002 -0.00027 -0.00029 2.91916 R49 2.06273 -0.00002 0.00006 -0.00024 -0.00018 2.06255 R50 2.07596 0.00004 -0.00003 0.00012 0.00009 2.07606 R51 2.82765 -0.00025 0.00010 -0.00043 -0.00033 2.82732 R52 2.62407 0.00003 -0.00003 0.00002 -0.00001 2.62406 R53 2.59470 -0.00020 0.00006 -0.00014 -0.00007 2.59463 R54 1.90664 0.00002 0.00003 0.00001 0.00004 1.90668 R55 2.57232 -0.00011 -0.00016 0.00002 -0.00014 2.57218 R56 2.04006 0.00000 -0.00001 -0.00001 -0.00001 2.04005 R57 2.49393 -0.00005 0.00002 -0.00004 -0.00001 2.49392 R58 2.60565 -0.00005 0.00023 -0.00018 0.00004 2.60570 R59 3.85148 -0.00012 0.00064 -0.00051 0.00013 3.85161 R60 2.03878 0.00005 -0.00002 0.00001 -0.00001 2.03877 R61 2.33227 -0.00021 -0.00003 -0.00005 -0.00008 2.33219 R62 2.56845 0.00003 -0.00002 0.00041 0.00040 2.56885 R63 3.81221 0.00065 0.00001 -0.00011 -0.00010 3.81211 R64 3.86328 0.00012 -0.00055 0.00024 -0.00031 3.86297 R65 3.85211 -0.00010 -0.00032 -0.00017 -0.00048 3.85163 R66 3.81189 -0.00048 -0.00010 -0.00033 -0.00043 3.81146 R67 2.63714 0.00035 -0.00024 -0.00014 -0.00039 2.63676 R68 2.63507 0.00076 0.00024 -0.00023 0.00001 2.63508 R69 2.06115 -0.00017 0.00017 -0.00017 0.00000 2.06115 R70 2.62052 -0.00027 0.00038 0.00000 0.00039 2.62091 R71 2.64570 -0.00054 -0.00027 0.00004 -0.00023 2.64547 R72 2.05023 -0.00002 0.00001 -0.00004 -0.00003 2.05020 R73 2.64029 0.00016 0.00047 0.00004 0.00051 2.64080 R74 2.63598 -0.00018 -0.00043 0.00038 -0.00005 2.63593 R75 2.05107 -0.00005 -0.00006 -0.00005 -0.00011 2.05096 R76 2.64423 0.00032 0.00015 0.00001 0.00016 2.64439 R77 2.62369 0.00017 -0.00020 0.00002 -0.00017 2.62351 R78 2.05025 0.00001 -0.00005 0.00009 0.00005 2.05029 R79 2.59030 -0.00025 0.00006 -0.00003 0.00003 2.59033 R80 2.59591 0.00059 -0.00010 -0.00012 -0.00022 2.59569 R81 2.77120 0.00160 -0.00014 -0.00001 -0.00015 2.77106 R82 2.58474 -0.00087 0.00004 -0.00024 -0.00019 2.58455 R83 2.83986 -0.00025 -0.00005 -0.00018 -0.00023 2.83963 R84 2.75904 -0.00064 0.00008 0.00015 0.00023 2.75927 R85 2.83377 -0.00001 -0.00002 -0.00011 -0.00013 2.83364 R86 2.07007 0.00004 0.00006 0.00001 0.00007 2.07014 R87 2.07859 -0.00009 -0.00003 -0.00011 -0.00013 2.07846 R88 2.06255 0.00010 -0.00007 0.00023 0.00015 2.06270 R89 2.92763 -0.00078 -0.00022 -0.00013 -0.00035 2.92729 R90 2.06895 -0.00003 -0.00006 -0.00001 -0.00007 2.06888 R91 2.07180 0.00008 -0.00004 0.00010 0.00006 2.07186 R92 2.93485 0.00081 -0.00050 0.00029 -0.00021 2.93464 R93 2.07588 -0.00004 0.00000 0.00003 0.00003 2.07592 R94 2.06805 -0.00011 0.00004 -0.00015 -0.00011 2.06794 R95 2.36151 0.00007 0.00001 0.00005 0.00006 2.36157 R96 2.41794 -0.00053 -0.00030 -0.00004 -0.00034 2.41760 R97 2.59021 -0.00033 0.00010 -0.00029 -0.00019 2.59001 R98 2.58970 0.00022 -0.00021 0.00035 0.00014 2.58984 R99 2.73138 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-0.00633 0.00160 -0.00473 2.24062 D368 -1.95459 -0.00004 -0.00650 0.00169 -0.00482 -1.95941 D369 0.15730 -0.00001 -0.00613 0.00164 -0.00449 0.15281 D370 3.10249 0.00010 0.00042 0.00311 0.00354 3.10603 D371 -0.01589 0.00001 -0.00033 0.00229 0.00196 -0.01392 D372 -0.01911 0.00009 -0.00029 0.00271 0.00242 -0.01669 D373 -3.13749 0.00000 -0.00104 0.00188 0.00084 -3.13665 D374 -1.12945 0.00007 0.00002 -0.00015 -0.00013 -1.12958 D375 1.01932 0.00008 -0.00002 0.00099 0.00097 1.02029 D376 3.12095 0.00012 0.00017 0.00075 0.00093 3.12188 D377 1.98724 0.00008 0.00091 0.00035 0.00125 1.98850 D378 -2.14717 0.00009 0.00086 0.00149 0.00235 -2.14482 D379 -0.04554 0.00013 0.00106 0.00125 0.00231 -0.04323 D380 1.16018 0.00001 -0.00017 0.00020 0.00002 1.16020 D381 -3.03909 0.00001 -0.00004 -0.00003 -0.00007 -3.03916 D382 -0.95714 0.00001 -0.00015 0.00011 -0.00004 -0.95719 D383 -1.05864 -0.00001 -0.00001 -0.00099 -0.00100 -1.05964 D384 1.02528 -0.00002 0.00012 -0.00122 -0.00109 1.02419 D385 3.10722 -0.00002 0.00002 -0.00108 -0.00106 3.10617 D386 3.10631 0.00001 -0.00033 -0.00054 -0.00087 3.10544 D387 -1.09295 0.00000 -0.00020 -0.00077 -0.00097 -1.09392 D388 0.98899 0.00000 -0.00030 -0.00063 -0.00093 0.98806 D389 0.02232 -0.00001 0.00082 -0.00186 -0.00104 0.02128 D390 -3.11724 -0.00005 -0.00040 -0.00141 -0.00181 -3.11905 D391 -3.13228 -0.00008 0.00160 -0.00141 0.00019 -3.13209 D392 0.01135 -0.00012 0.00038 -0.00096 -0.00058 0.01077 D393 -0.04416 0.00039 0.00221 -0.00034 0.00187 -0.04229 D394 3.11286 0.00001 0.00118 0.00082 0.00200 3.11486 D395 3.11060 0.00045 0.00142 -0.00080 0.00062 3.11122 D396 -0.01557 0.00007 0.00039 0.00035 0.00075 -0.01482 D397 3.14086 0.00009 -0.00225 0.00168 -0.00057 3.14029 D398 0.01223 0.00000 -0.00133 0.00046 -0.00087 0.01137 D399 -0.00274 0.00012 -0.00105 0.00123 0.00018 -0.00256 D400 -3.13137 0.00004 -0.00012 0.00001 -0.00011 -3.13148 D401 -0.00651 -0.00007 0.00120 -0.00094 0.00027 -0.00624 D402 -3.14077 -0.00026 0.00153 -0.00240 -0.00087 3.14155 D403 3.12142 0.00001 0.00024 0.00035 0.00058 3.12200 D404 -0.01285 -0.00017 0.00057 -0.00112 -0.00055 -0.01340 D405 -0.99799 0.00005 0.00081 0.00028 0.00109 -0.99689 D406 1.09666 0.00005 0.00098 0.00022 0.00120 1.09785 D407 -3.09769 0.00004 0.00087 0.00012 0.00099 -3.09671 D408 2.15949 -0.00005 0.00194 -0.00121 0.00073 2.16022 D409 -2.02905 -0.00005 0.00211 -0.00128 0.00084 -2.02822 D410 0.05978 -0.00007 0.00200 -0.00138 0.00062 0.06040 D411 -3.11226 -0.00038 -0.00206 0.00154 -0.00052 -3.11278 D412 0.01409 0.00000 -0.00104 0.00040 -0.00064 0.01345 D413 0.02237 -0.00020 -0.00236 0.00293 0.00057 0.02294 D414 -3.13446 0.00018 -0.00134 0.00179 0.00045 -3.13401 D415 1.91867 0.00040 -0.00201 0.00292 0.00091 1.91958 D416 -2.29703 0.00007 -0.00154 0.00146 -0.00007 -2.29710 D417 -0.25053 0.00007 -0.00105 0.00132 0.00027 -0.25026 D418 -1.21428 0.00018 -0.00163 0.00119 -0.00044 -1.21472 D419 0.85321 -0.00015 -0.00116 -0.00026 -0.00142 0.85179 D420 2.89971 -0.00015 -0.00067 -0.00041 -0.00107 2.89863 D421 1.94175 -0.00043 0.01948 -0.01115 0.00834 1.95009 D422 -2.22509 -0.00030 0.02245 -0.01309 0.00936 -2.21573 D423 -0.18776 -0.00030 0.02247 -0.01407 0.00840 -0.17936 D424 -0.17172 -0.00016 0.01935 -0.01018 0.00917 -0.16255 D425 1.94463 -0.00002 0.02232 -0.01213 0.01019 1.95482 D426 -2.30122 -0.00003 0.02233 -0.01310 0.00923 -2.29199 D427 -2.19068 -0.00010 0.01927 -0.00991 0.00935 -2.18132 D428 -0.07433 0.00004 0.02224 -0.01186 0.01038 -0.06396 D429 1.96300 0.00004 0.02225 -0.01283 0.00942 1.97242 D430 3.10202 -0.00053 -0.02249 -0.01114 -0.03363 3.06839 D431 -0.05322 -0.00001 -0.02869 0.00202 -0.02667 -0.07989 D432 0.95373 -0.00026 -0.02508 -0.00769 -0.03277 0.92097 D433 -2.20151 0.00026 -0.03127 0.00546 -0.02581 -2.22732 D434 -1.01777 -0.00047 -0.02507 -0.00881 -0.03388 -1.05165 D435 2.11018 0.00005 -0.03127 0.00434 -0.02692 2.08325 D436 -2.49532 0.00035 0.03167 0.02102 0.05268 -2.44264 D437 -0.37052 0.00006 0.03001 0.01827 0.04828 -0.32225 D438 1.72786 0.00027 0.03306 0.01753 0.05059 1.77845 D439 0.62300 0.00014 0.03330 0.00247 0.03577 0.65876 D440 2.74779 -0.00015 0.03164 -0.00028 0.03136 2.77915 D441 -1.43701 0.00006 0.03469 -0.00102 0.03368 -1.40333 D442 -2.24060 -0.00006 0.00582 -0.00706 -0.00124 -2.24184 D443 -0.11446 -0.00004 0.00570 -0.00665 -0.00094 -0.11540 D444 2.00571 -0.00007 0.00594 -0.00724 -0.00130 2.00441 D445 0.87902 -0.00002 0.00610 -0.00667 -0.00057 0.87845 D446 3.00517 0.00001 0.00598 -0.00626 -0.00027 3.00490 D447 -1.15785 -0.00003 0.00622 -0.00685 -0.00063 -1.15849 D448 -1.11032 -0.00013 0.02284 -0.01757 0.00527 -1.10505 D449 0.98414 -0.00008 0.02367 -0.01745 0.00623 0.99037 D450 3.07632 0.00000 0.02234 -0.01661 0.00573 3.08205 D451 2.02845 -0.00015 0.02098 -0.01839 0.00259 2.03105 D452 -2.16027 -0.00010 0.02181 -0.01826 0.00355 -2.15672 D453 -0.06809 -0.00002 0.02048 -0.01743 0.00305 -0.06504 Item Value Threshold Converged? Maximum Force 0.003988 0.002500 NO RMS Force 0.000565 0.001667 YES Maximum Displacement 0.103339 0.010000 NO RMS Displacement 0.015561 0.006667 NO Predicted change in Energy=-1.428299D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 15:04:29 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.686812 -1.639633 2.353933 2 1 0 16.387354 -1.962478 1.639516 3 6 0 15.018188 -0.367151 2.152137 4 1 0 15.011265 0.198359 3.091033 5 6 0 15.723483 0.440785 1.042859 6 1 0 15.878652 -0.225287 0.183970 7 1 0 15.054034 1.247381 0.725807 8 6 0 17.104983 0.992431 1.397685 9 1 0 17.754888 0.186714 1.742380 10 1 0 17.569949 1.429070 0.509233 11 16 0 17.163623 2.265421 2.731109 12 6 0 16.083204 3.543582 2.003003 13 1 0 15.046778 3.196291 1.981927 14 1 0 16.163024 4.424547 2.642980 15 1 0 16.420037 3.805092 0.995610 16 6 0 13.530448 -0.495926 1.761348 17 8 0 12.753048 0.452865 1.841198 18 7 0 21.359705 10.699362 -0.003263 19 1 0 21.149185 10.621968 -0.993883 20 6 0 21.118465 9.469748 0.750546 21 1 0 20.130217 9.493336 1.220746 22 6 0 21.225257 8.257618 -0.199870 23 1 0 22.236222 8.209139 -0.617949 24 1 0 21.049594 7.333900 0.359292 25 16 0 20.062868 8.286240 -1.615018 26 6 0 22.119315 9.261132 1.899690 27 8 0 21.744973 8.688741 2.927185 28 7 0 21.360118 9.427134 6.132244 29 1 0 20.412876 9.382991 5.778457 30 6 0 21.801850 8.363451 7.017824 31 1 0 22.041910 8.777619 8.003023 32 6 0 20.725998 7.271208 7.143877 33 1 0 20.557129 6.793336 6.174098 34 1 0 21.085098 6.511535 7.843614 35 16 0 19.114987 7.957969 7.711873 36 6 0 23.115101 7.715336 6.535666 37 8 0 23.975020 7.349570 7.344536 38 7 0 23.222519 7.521880 5.197823 39 1 0 22.573243 7.980041 4.554274 40 6 0 24.449983 6.979592 4.625477 41 1 0 24.845202 6.266343 5.355156 42 6 0 24.207726 6.283919 3.271695 43 1 0 23.874944 7.030507 2.548415 44 1 0 25.179914 5.926069 2.906018 45 6 0 23.212849 5.166813 3.299373 46 7 0 23.528189 3.857139 3.636280 47 1 0 24.439398 3.505126 3.888894 48 6 0 22.397043 3.106432 3.538039 49 1 0 22.353388 2.045345 3.731969 50 7 0 21.377552 3.858299 3.167897 51 6 0 21.869225 5.137818 3.018275 52 1 0 21.226715 5.956639 2.734247 53 6 0 25.441010 8.157503 4.496409 54 8 0 25.612283 8.786129 3.448266 55 26 0 19.475941 3.177988 2.893581 56 6 0 20.398348 -0.028042 3.686864 57 6 0 20.176336 2.557791 -0.386763 58 6 0 18.503514 6.376764 2.085302 59 6 0 18.880719 3.822258 6.185829 60 7 0 20.167681 1.590091 1.859417 61 6 0 20.415078 0.329775 2.338316 62 6 0 20.729047 -0.597939 1.246968 63 6 0 20.740592 0.156266 0.106090 64 6 0 20.368590 1.511320 0.502896 65 6 0 20.991992 -0.282226 -1.305651 66 6 0 20.809091 -2.091428 1.392200 67 6 0 19.396415 -2.722005 1.471461 68 6 0 18.564220 -2.578616 0.168184 69 8 0 19.167458 -2.709511 -0.918413 70 8 0 17.310441 -2.368891 0.312295 71 7 0 19.332414 4.264731 1.168149 72 6 0 19.688464 3.834419 -0.083465 73 6 0 19.486799 4.878124 -1.063112 74 6 0 18.992381 5.967340 -0.372722 75 6 0 18.918278 5.563525 1.027245 76 6 0 19.778337 4.743110 -2.530876 77 6 0 18.594857 7.310543 -0.896327 78 6 0 17.523011 7.288243 -1.995151 79 7 0 18.769145 4.779834 3.937018 80 6 0 18.452148 6.018662 3.432445 81 6 0 18.081352 6.925895 4.498629 82 6 0 18.174790 6.203977 5.669487 83 6 0 18.618167 4.866129 5.291636 84 6 0 17.732359 8.372878 4.292612 85 6 0 17.919345 6.636014 7.081860 86 6 0 16.503407 7.169955 7.346494 87 7 0 19.627680 2.113196 4.599814 88 6 0 19.346796 2.554183 5.866223 89 6 0 19.606165 1.505378 6.846176 90 6 0 20.048076 0.414147 6.150398 91 6 0 20.043359 0.815721 4.738752 92 6 0 19.392143 1.649675 8.323799 93 6 0 20.457026 -0.935752 6.663289 94 6 0 19.487105 -2.096485 6.315753 95 6 0 20.064449 -3.151749 5.299157 96 8 0 19.311768 -4.129149 5.085180 97 8 0 21.203744 -2.904914 4.806741 98 1 0 19.962166 2.490582 8.744833 99 1 0 18.334889 1.826612 8.567039 100 1 0 19.700106 0.743462 8.853991 101 1 0 18.486532 8.870959 3.668067 102 1 0 16.764579 8.498659 3.785682 103 1 0 17.684090 8.914974 5.240610 104 1 0 20.663969 4.121363 -2.703317 105 1 0 18.947997 4.268060 -3.073325 106 1 0 19.967951 5.716691 -2.992372 107 1 0 20.053204 -0.430675 -1.850350 108 1 0 21.608759 0.448355 -1.849313 109 1 0 21.493514 -1.251537 -1.324683 110 1 0 19.200359 -2.641675 7.224039 111 1 0 18.549031 -1.713580 5.895507 112 1 0 16.278454 8.051942 6.740565 113 1 0 15.776357 6.390784 7.092864 114 1 0 16.372768 7.433911 8.403031 115 1 0 17.856095 6.733882 -2.876694 116 1 0 16.627254 6.791891 -1.606483 117 1 0 17.250687 8.304379 -2.305647 118 1 0 19.514988 -3.790832 1.695771 119 1 0 18.850760 -2.302586 2.322257 120 1 0 21.420017 -1.226514 6.222352 121 1 0 20.598294 -0.866721 7.750146 122 1 0 21.319108 -2.519358 0.523088 123 1 0 21.357382 -2.374346 2.298502 124 1 0 18.704792 4.008899 7.240045 125 1 0 18.200952 7.392245 1.850404 126 1 0 20.383834 2.346890 -1.430561 127 1 0 20.688069 -1.046637 3.947993 128 1 0 18.075519 5.785631 7.748005 129 1 0 18.220402 7.930332 -0.078569 130 6 0 15.487993 -2.352772 3.503956 131 8 0 14.687723 -1.996688 4.374230 132 6 0 16.287877 -3.642169 3.598746 133 1 0 15.650068 -4.415034 4.041101 134 1 0 16.646842 -3.967234 2.617252 135 1 0 17.168173 -3.535683 4.249585 136 7 0 13.175617 -1.705441 1.246575 137 1 0 13.826303 -2.474789 1.326882 138 1 0 12.197865 -1.884892 1.075226 139 6 0 21.134430 11.924957 0.577560 140 8 0 20.986413 12.067936 1.784066 141 6 0 21.109489 13.107822 -0.381713 142 1 0 21.790516 13.878606 -0.009032 143 1 0 21.389035 12.845850 -1.406821 144 1 0 20.101614 13.536645 -0.387466 145 7 0 23.395431 9.621771 1.654752 146 1 0 24.141016 9.402427 2.319997 147 1 0 23.614445 10.137910 0.815549 148 6 0 22.097804 10.568085 5.978149 149 8 0 23.220387 10.677997 6.468119 150 6 0 21.433960 11.663932 5.162448 151 1 0 21.259513 11.348154 4.128867 152 1 0 20.464459 11.938436 5.596399 153 1 0 22.085557 12.539339 5.159686 154 7 0 26.087614 8.451910 5.655343 155 1 0 25.664452 8.098950 6.514691 156 1 0 26.512998 9.370433 5.698323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332581 0.0150325 0.0135966 Leave Link 202 at Tue Apr 1 15:04:29 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18780.1589115516 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 15:04:29 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75309 LenP2D= 218893. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1311 1300 1302 1303 1311 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 15:04:32 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 15:04:32 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000737 0.009398 0.004593 Rot= 1.000000 0.000048 -0.000069 0.000146 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99146883457 Leave Link 401 at Tue Apr 1 15:04:43 2025, MaxMem= 4026531840 cpu: 188.6 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87620664997 DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87620664997 IErMin= 1 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.833 Goal= None Shift= 0.000 GapD= 0.833 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.58D-05 MaxDP=6.26D-03 OVMax= 8.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.58D-05 CP: 1.00D+00 E= -5072.87928222727 Delta-E= -0.003075577297 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87928222727 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.520D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.519D-01 0.105D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.85D-03 DE=-3.08D-03 OVMax= 2.45D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.06D+00 E= -5072.87927279843 Delta-E= 0.000009428837 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87928222727 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-05 BMatP= 3.82D-05 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.469D-01 0.657D+00 0.390D+00 Coeff-En: 0.000D+00 0.556D+00 0.444D+00 Coeff: -0.135D-01 0.585D+00 0.429D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.65D-06 MaxDP=1.73D-03 DE= 9.43D-06 OVMax= 2.78D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 1.07D+00 3.20D-01 E= -5072.87932274116 Delta-E= -0.000049942733 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87932274116 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 3.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: -0.175D-01 0.202D+00 0.313D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.218D+00 0.782D+00 Coeff: -0.174D-01 0.201D+00 0.312D+00 0.504D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=5.07D-04 DE=-4.99D-05 OVMax= 9.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.08D+00 5.04D-01 5.57D-01 E= -5072.87933395757 Delta-E= -0.000011216409 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87933395757 IErMin= 5 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.109D+00 0.218D+00 0.398D+00 0.285D+00 Coeff: -0.102D-01 0.109D+00 0.218D+00 0.398D+00 0.285D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=3.39D-04 DE=-1.12D-05 OVMax= 6.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.22D-07 CP: 1.00D+00 1.08D+00 5.07D-01 6.20D-01 4.29D-01 E= -5072.87933555067 Delta-E= -0.000001593100 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87933555067 IErMin= 6 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.291D-01 0.952D-01 0.202D+00 0.288D+00 0.388D+00 Coeff: -0.332D-02 0.291D-01 0.952D-01 0.202D+00 0.288D+00 0.388D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.56D-04 DE=-1.59D-06 OVMax= 2.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.41D-07 CP: 1.00D+00 1.08D+00 5.13D-01 6.49D-01 5.08D-01 CP: 5.42D-01 E= -5072.87933603102 Delta-E= -0.000000480351 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87933603102 IErMin= 7 ErrMin= 6.18D-06 ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 8.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-04-0.496D-02 0.191D-01 0.566D-01 0.148D+00 0.289D+00 Coeff-Com: 0.493D+00 Coeff: -0.929D-04-0.496D-02 0.191D-01 0.566D-01 0.148D+00 0.289D+00 Coeff: 0.493D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.98D-07 MaxDP=4.91D-05 DE=-4.80D-07 OVMax= 2.27D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 1.00D+00 1.08D+00 5.19D-01 6.50D-01 5.89D-01 CP: 6.19D-01 5.27D-01 E= -5072.87933610001 Delta-E= -0.000000068987 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87933610001 IErMin= 8 ErrMin= 4.14D-06 ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 8.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-03-0.103D-01-0.422D-02 0.453D-02 0.606D-01 0.155D+00 Coeff-Com: 0.401D+00 0.393D+00 Coeff: 0.601D-03-0.103D-01-0.422D-02 0.453D-02 0.606D-01 0.155D+00 Coeff: 0.401D+00 0.393D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=3.09D-05 DE=-6.90D-08 OVMax= 1.16D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.08D+00 5.18D-01 6.57D-01 5.79D-01 CP: 6.74D-01 8.32D-01 7.04D-01 E= -5072.87933614467 Delta-E= -0.000000044660 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87933614467 IErMin= 9 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.489D-02-0.666D-02-0.983D-02 0.249D-02 0.259D-01 Coeff-Com: 0.124D+00 0.221D+00 0.648D+00 Coeff: 0.363D-03-0.489D-02-0.666D-02-0.983D-02 0.249D-02 0.259D-01 Coeff: 0.124D+00 0.221D+00 0.648D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.22D-05 DE=-4.47D-08 OVMax= 7.75D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.08D+00 5.18D-01 6.59D-01 5.98D-01 CP: 7.06D-01 9.14D-01 9.75D-01 1.20D+00 E= -5072.87933615646 Delta-E= -0.000000011787 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87933615646 IErMin=10 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-04 0.263D-02-0.203D-02-0.905D-02-0.325D-01-0.691D-01 Coeff-Com: -0.143D+00-0.710D-01 0.444D+00 0.879D+00 Coeff: -0.917D-04 0.263D-02-0.203D-02-0.905D-02-0.325D-01-0.691D-01 Coeff: -0.143D+00-0.710D-01 0.444D+00 0.879D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=4.57D-05 DE=-1.18D-08 OVMax= 1.09D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.08D+00 5.19D-01 6.62D-01 6.14D-01 CP: 7.49D-01 1.07D+00 1.24D+00 1.88D+00 1.20D+00 E= -5072.87933616871 Delta-E= -0.000000012253 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87933616871 IErMin=11 ErrMin= 7.07D-07 ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.483D-02 0.180D-02-0.252D-02-0.291D-01-0.711D-01 Coeff-Com: -0.185D+00-0.170D+00 0.500D-01 0.743D+00 0.657D+00 Coeff: -0.265D-03 0.483D-02 0.180D-02-0.252D-02-0.291D-01-0.711D-01 Coeff: -0.185D+00-0.170D+00 0.500D-01 0.743D+00 0.657D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.50D-05 DE=-1.23D-08 OVMax= 8.40D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.08D+00 5.20D-01 6.65D-01 6.24D-01 CP: 7.79D-01 1.18D+00 1.47D+00 2.34D+00 1.80D+00 CP: 7.80D-01 E= -5072.87933617244 Delta-E= -0.000000003725 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87933617244 IErMin=12 ErrMin= 5.09D-07 ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 8.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.296D-02 0.221D-02 0.130D-02-0.116D-01-0.319D-01 Coeff-Com: -0.975D-01-0.111D+00-0.124D+00 0.276D+00 0.534D+00 0.561D+00 Coeff: -0.182D-03 0.296D-02 0.221D-02 0.130D-02-0.116D-01-0.319D-01 Coeff: -0.975D-01-0.111D+00-0.124D+00 0.276D+00 0.534D+00 0.561D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.77D-05 DE=-3.73D-09 OVMax= 4.32D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.08D+00 5.20D-01 6.66D-01 6.30D-01 CP: 7.94D-01 1.24D+00 1.58D+00 2.58D+00 2.01D+00 CP: 1.24D+00 6.11D-01 E= -5072.87933617276 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87933617276 IErMin=13 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-04 0.755D-03 0.117D-02 0.185D-02 0.245D-03-0.246D-02 Coeff-Com: -0.181D-01-0.344D-01-0.118D+00-0.231D-01 0.216D+00 0.465D+00 Coeff-Com: 0.511D+00 Coeff: -0.584D-04 0.755D-03 0.117D-02 0.185D-02 0.245D-03-0.246D-02 Coeff: -0.181D-01-0.344D-01-0.118D+00-0.231D-01 0.216D+00 0.465D+00 Coeff: 0.511D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=7.65D-06 DE=-3.20D-10 OVMax= 1.87D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 7.86D-09 CP: 1.00D+00 1.08D+00 5.20D-01 6.67D-01 6.32D-01 CP: 8.00D-01 1.26D+00 1.63D+00 2.69D+00 2.14D+00 CP: 1.26D+00 9.19D-01 5.91D-01 E= -5072.87933617419 Delta-E= -0.000000001437 Rises=F Damp=F DIIS: error= 9.72D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87933617419 IErMin=14 ErrMin= 9.72D-08 ErrMax= 9.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-06-0.167D-03 0.298D-03 0.998D-03 0.279D-02 0.564D-02 Coeff-Com: 0.968D-02 0.159D-02-0.538D-01-0.798D-01 0.274D-01 0.198D+00 Coeff-Com: 0.360D+00 0.527D+00 Coeff: 0.927D-06-0.167D-03 0.298D-03 0.998D-03 0.279D-02 0.564D-02 Coeff: 0.968D-02 0.159D-02-0.538D-01-0.798D-01 0.274D-01 0.198D+00 Coeff: 0.360D+00 0.527D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.58D-09 MaxDP=2.27D-06 DE=-1.44D-09 OVMax= 5.66D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.57D-09 CP: 1.00D+00 1.08D+00 5.20D-01 6.67D-01 6.33D-01 CP: 8.02D-01 1.26D+00 1.64D+00 2.72D+00 2.18D+00 CP: 1.32D+00 9.40D-01 7.49D-01 7.33D-01 E= -5072.87933617444 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87933617444 IErMin=15 ErrMin= 4.98D-08 ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 2.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-05-0.195D-03 0.365D-04 0.384D-03 0.164D-02 0.368D-02 Coeff-Com: 0.801D-02 0.529D-02-0.174D-01-0.450D-01-0.104D-01 0.600D-01 Coeff-Com: 0.153D+00 0.311D+00 0.530D+00 Coeff: 0.768D-05-0.195D-03 0.365D-04 0.384D-03 0.164D-02 0.368D-02 Coeff: 0.801D-02 0.529D-02-0.174D-01-0.450D-01-0.104D-01 0.600D-01 Coeff: 0.153D+00 0.311D+00 0.530D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=5.81D-07 DE=-2.47D-10 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -5072.87933617 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0158 KE= 4.994046113835D+03 PE=-4.954455041653D+04 EE= 2.069746605497D+04 Leave Link 502 at Tue Apr 1 15:10:37 2025, MaxMem= 4026531840 cpu: 6360.3 elap: 354.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 15:10:37 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75309 LenP2D= 218893. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 15:10:38 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 15:10:38 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 15:11:57 2025, MaxMem= 4026531840 cpu: 1417.9 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05050247D+01 6.41224354D-01-1.31914410D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000137219 0.000072538 0.000746382 2 1 0.000215724 0.000339859 0.000588898 3 6 0.000303699 0.000350598 0.000206326 4 1 -0.000078839 -0.000008243 -0.000083155 5 6 -0.000159898 -0.000090413 -0.000287525 6 1 0.000009948 0.000063254 -0.000000882 7 1 -0.000047272 0.000017785 -0.000019149 8 6 0.000223617 -0.000109875 0.000207225 9 1 -0.000020664 -0.000022949 -0.000071479 10 1 0.000101636 0.000010257 0.000024095 11 16 -0.000296879 0.000184021 0.000061388 12 6 0.000062222 -0.000056321 -0.000194075 13 1 0.000003695 0.000009253 0.000023806 14 1 0.000000964 -0.000044591 -0.000008610 15 1 0.000004555 0.000013921 -0.000001296 16 6 -0.000042501 0.000246342 0.000601972 17 8 0.000187959 -0.000146950 -0.000172118 18 7 -0.000232917 -0.000072141 -0.000087639 19 1 0.000073781 0.000070926 0.000055384 20 6 -0.000106372 0.000169633 0.000108255 21 1 -0.000000030 -0.000043469 -0.000006965 22 6 0.000194052 0.000195382 -0.000136075 23 1 0.000012680 -0.000062281 0.000052615 24 1 -0.000042328 -0.000020698 0.000008913 25 16 -0.000185201 0.000006541 0.000073175 26 6 0.000047220 -0.000544651 -0.000036655 27 8 0.000016687 -0.000067844 0.000132546 28 7 0.000160196 -0.000112485 -0.000342085 29 1 -0.000096481 0.000071312 0.000280892 30 6 0.000223895 0.000273300 0.000167654 31 1 -0.000016851 -0.000023061 0.000094932 32 6 0.000191008 -0.000068750 -0.000050082 33 1 -0.000028592 0.000006481 0.000037014 34 1 -0.000020848 -0.000006667 -0.000007493 35 16 0.000088098 0.000078229 -0.000022148 36 6 -0.001276584 -0.000776894 -0.000350979 37 8 0.000218041 0.000338764 0.000481263 38 7 -0.000258780 0.000214422 0.000139769 39 1 0.000010976 0.000258775 0.000008744 40 6 0.000032036 0.000180221 -0.000016634 41 1 0.000036282 -0.000025461 -0.000014388 42 6 -0.000050591 0.000062786 0.000155769 43 1 0.000015854 -0.000006320 -0.000117004 44 1 -0.000070883 0.000061057 0.000053253 45 6 -0.000115503 0.000082740 0.000195845 46 7 0.000023837 -0.000086176 -0.000274639 47 1 0.000009770 0.000006399 -0.000045477 48 6 -0.000021277 0.000093873 0.000183104 49 1 -0.000023350 -0.000008602 0.000013829 50 7 0.000093184 -0.000211158 -0.000015591 51 6 0.000087176 0.000011888 -0.000004426 52 1 -0.000053886 0.000008156 -0.000076225 53 6 0.000896867 -0.000563344 -0.000238999 54 8 -0.000444751 0.000299822 -0.000100539 55 26 -0.000298231 0.000071628 -0.000093812 56 6 -0.000074053 -0.000062719 0.000195697 57 6 0.000066483 -0.000130043 0.000106841 58 6 0.000066671 -0.000013330 -0.000105731 59 6 -0.000030463 0.000052429 0.000013800 60 7 0.000125073 -0.000205079 0.000316339 61 6 -0.000157807 0.000276654 -0.000163545 62 6 -0.000145863 -0.000068854 -0.000020845 63 6 0.000092334 0.000076085 0.000094966 64 6 0.000097589 0.000017798 -0.000306513 65 6 -0.000178145 0.000028051 -0.000028780 66 6 -0.000020253 -0.000185251 0.000096703 67 6 -0.000095426 0.000325982 -0.000237550 68 6 0.000073500 -0.000174240 -0.000245873 69 8 0.000252748 0.000183495 -0.000010603 70 8 -0.000033020 -0.000177250 -0.000831164 71 7 0.000135473 -0.000103005 -0.000083728 72 6 0.000164911 0.000117031 0.000118273 73 6 -0.000106509 -0.000086228 -0.000019738 74 6 0.000157315 0.000007120 0.000082773 75 6 -0.000393947 0.000191122 0.000031352 76 6 -0.000086145 -0.000014559 -0.000007971 77 6 0.000128213 0.000004745 0.000031182 78 6 0.000048431 0.000010060 -0.000009411 79 7 0.000124186 0.000119596 -0.000087065 80 6 -0.000147319 -0.000077932 0.000044788 81 6 0.000123052 -0.000002234 -0.000111558 82 6 -0.000119122 -0.000044305 0.000039171 83 6 0.000076514 -0.000010704 0.000200288 84 6 0.000001321 -0.000014381 0.000029940 85 6 -0.000156068 -0.000144428 -0.000126849 86 6 0.000043798 0.000021871 0.000022188 87 7 -0.000112067 0.000089095 0.000179067 88 6 -0.000082722 -0.000059809 -0.000304480 89 6 0.000162684 0.000005739 0.000070021 90 6 -0.000049515 -0.000002631 -0.000084973 91 6 0.000190405 -0.000182350 0.000013700 92 6 0.000005818 -0.000006502 -0.000018270 93 6 -0.000173708 0.000070430 -0.000077893 94 6 0.000225856 -0.000214291 -0.000115972 95 6 -0.000311874 -0.000224730 0.000365770 96 8 -0.000071090 0.000173387 0.000005625 97 8 0.000257043 0.000237097 -0.000161391 98 1 -0.000000384 0.000006646 0.000019063 99 1 -0.000001739 0.000006997 -0.000003195 100 1 -0.000006164 0.000001202 -0.000002036 101 1 0.000004189 -0.000000997 -0.000049613 102 1 0.000007959 0.000018452 0.000002384 103 1 -0.000020558 0.000001100 0.000036253 104 1 -0.000006175 -0.000017189 0.000013258 105 1 0.000000675 -0.000005929 -0.000027117 106 1 -0.000012385 0.000006093 0.000009737 107 1 -0.000050648 -0.000090920 0.000042401 108 1 -0.000041021 -0.000077344 -0.000001905 109 1 0.000183127 -0.000025946 -0.000002191 110 1 -0.000054459 -0.000051449 0.000018868 111 1 0.000004745 0.000073799 0.000081071 112 1 0.000000085 0.000013179 -0.000015998 113 1 0.000004010 -0.000004940 0.000002884 114 1 -0.000008165 0.000004763 0.000010786 115 1 0.000012752 -0.000023211 -0.000014758 116 1 0.000004251 -0.000000737 0.000009680 117 1 -0.000010238 0.000005775 -0.000011233 118 1 0.000074579 0.000032638 -0.000051669 119 1 0.000038993 0.000056667 -0.000057420 120 1 0.000004190 0.000013571 -0.000060217 121 1 -0.000017064 -0.000008963 0.000005468 122 1 -0.000018623 0.000028309 -0.000034279 123 1 0.000028742 -0.000013592 0.000012238 124 1 0.000020641 -0.000017512 -0.000009670 125 1 0.000009889 0.000015736 -0.000025221 126 1 -0.000013636 0.000001903 0.000000223 127 1 0.000073190 0.000017234 0.000025078 128 1 0.000002933 0.000043428 -0.000009970 129 1 0.000015728 -0.000012898 0.000038491 130 6 -0.001801253 -0.000934281 -0.000899290 131 8 0.000665216 0.000449200 0.000423195 132 6 0.000621892 0.000253751 0.000195063 133 1 -0.000113660 0.000047995 -0.000065497 134 1 -0.000063422 -0.000052479 0.000251369 135 1 -0.000065557 -0.000192746 -0.000152197 136 7 0.000155363 -0.000038536 -0.000624831 137 1 -0.000007158 -0.000134429 0.000259244 138 1 -0.000041375 -0.000087731 0.000156116 139 6 0.000208365 -0.000073932 -0.000006879 140 8 0.000045410 0.000017213 -0.000046111 141 6 0.000026020 0.000041187 0.000025514 142 1 -0.000048195 -0.000025967 0.000023937 143 1 0.000007240 -0.000003654 -0.000006677 144 1 -0.000044720 -0.000018925 -0.000056187 145 7 0.000009888 0.000049979 0.000097792 146 1 0.000118292 0.000265439 -0.000005106 147 1 0.000071178 0.000004795 -0.000002940 148 6 -0.000043975 -0.000113201 -0.000268073 149 8 0.000100361 -0.000063132 0.000017812 150 6 -0.000154320 -0.000006027 0.000290635 151 1 0.000231180 -0.000034702 -0.000058476 152 1 -0.000051300 -0.000022681 -0.000097868 153 1 -0.000013865 0.000014247 -0.000014573 154 7 0.000142447 0.000388346 -0.000287749 155 1 0.000052892 -0.000285985 0.000221121 156 1 -0.000004032 0.000066643 -0.000046221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801253 RMS 0.000203113 Leave Link 716 at Tue Apr 1 15:11:57 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002610307 RMS 0.000403360 Search for a local minimum. Step number 26 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40336D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -5.04D-05 DEPred=-1.43D-04 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.75D-01 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 ITU= 0 -1 1 -1 -1 0 Eigenvalues --- 0.00058 0.00230 0.00232 0.00241 0.00251 Eigenvalues --- 0.00259 0.00268 0.00274 0.00276 0.00285 Eigenvalues --- 0.00308 0.00323 0.00347 0.00381 0.00427 Eigenvalues --- 0.00446 0.00493 0.00535 0.00554 0.00641 Eigenvalues --- 0.00723 0.00757 0.00766 0.00774 0.00782 Eigenvalues --- 0.00793 0.00851 0.00913 0.00940 0.00997 Eigenvalues --- 0.01043 0.01076 0.01092 0.01113 0.01152 Eigenvalues --- 0.01189 0.01233 0.01251 0.01304 0.01332 Eigenvalues --- 0.01338 0.01367 0.01374 0.01400 0.01421 Eigenvalues --- 0.01460 0.01467 0.01496 0.01533 0.01556 Eigenvalues --- 0.01563 0.01594 0.01623 0.01640 0.01654 Eigenvalues --- 0.01676 0.01752 0.01776 0.01826 0.01900 Eigenvalues --- 0.01913 0.01922 0.01933 0.01964 0.01975 Eigenvalues --- 0.01987 0.02000 0.02003 0.02032 0.02055 Eigenvalues --- 0.02069 0.02083 0.02098 0.02129 0.02147 Eigenvalues --- 0.02159 0.02181 0.02199 0.02233 0.02259 Eigenvalues --- 0.02306 0.02344 0.02402 0.02446 0.02495 Eigenvalues --- 0.02518 0.02683 0.02804 0.02971 0.03015 Eigenvalues --- 0.03236 0.03308 0.03446 0.03511 0.03655 Eigenvalues --- 0.03778 0.03942 0.04109 0.04238 0.04251 Eigenvalues --- 0.04304 0.04341 0.04397 0.04586 0.04671 Eigenvalues --- 0.04723 0.04777 0.04912 0.04945 0.05009 Eigenvalues --- 0.05085 0.05137 0.05172 0.05266 0.05312 Eigenvalues --- 0.05349 0.05351 0.05357 0.05432 0.05578 Eigenvalues --- 0.05649 0.05655 0.05672 0.05674 0.05771 Eigenvalues --- 0.05819 0.05922 0.06003 0.06107 0.06208 Eigenvalues --- 0.06393 0.06413 0.06702 0.06761 0.06820 Eigenvalues --- 0.06869 0.06956 0.07021 0.07040 0.07066 Eigenvalues --- 0.07073 0.07074 0.07101 0.07176 0.07181 Eigenvalues --- 0.07190 0.07224 0.07301 0.07346 0.07352 Eigenvalues --- 0.07418 0.07523 0.07534 0.07865 0.08051 Eigenvalues --- 0.08160 0.08791 0.08957 0.09036 0.09484 Eigenvalues --- 0.09564 0.09603 0.09755 0.09801 0.09943 Eigenvalues --- 0.10179 0.10791 0.11217 0.11513 0.11665 Eigenvalues --- 0.11881 0.12197 0.12490 0.12884 0.13032 Eigenvalues --- 0.13107 0.13210 0.13331 0.13453 0.13588 Eigenvalues --- 0.13740 0.14091 0.14330 0.14735 0.15221 Eigenvalues --- 0.15408 0.15756 0.15766 0.15893 0.15912 Eigenvalues --- 0.15951 0.15985 0.15985 0.15990 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16006 0.16010 0.16013 0.16016 0.16028 Eigenvalues --- 0.16055 0.16096 0.16098 0.16137 0.16175 Eigenvalues --- 0.16291 0.16360 0.16721 0.17202 0.17290 Eigenvalues --- 0.17496 0.17619 0.17953 0.18394 0.18727 Eigenvalues --- 0.18857 0.19049 0.19337 0.19391 0.19708 Eigenvalues --- 0.19898 0.20005 0.20336 0.20697 0.21145 Eigenvalues --- 0.21193 0.21574 0.22072 0.22167 0.22462 Eigenvalues --- 0.22580 0.22650 0.22844 0.22898 0.22994 Eigenvalues --- 0.23271 0.23553 0.23664 0.23694 0.23706 Eigenvalues --- 0.23746 0.23795 0.23855 0.24039 0.24151 Eigenvalues --- 0.24237 0.24415 0.24647 0.24670 0.24792 Eigenvalues --- 0.24811 0.24854 0.24854 0.24878 0.24910 Eigenvalues --- 0.24926 0.24935 0.24944 0.24956 0.24960 Eigenvalues --- 0.24976 0.24985 0.24988 0.24993 0.24995 Eigenvalues --- 0.24998 0.24999 0.25022 0.25032 0.25148 Eigenvalues --- 0.25224 0.25778 0.26619 0.26798 0.27132 Eigenvalues --- 0.27402 0.27873 0.28057 0.28125 0.28186 Eigenvalues --- 0.28351 0.28415 0.28603 0.28649 0.28720 Eigenvalues --- 0.29131 0.29448 0.29518 0.29976 0.30495 Eigenvalues --- 0.30667 0.30888 0.31052 0.31367 0.31624 Eigenvalues --- 0.31698 0.31955 0.32257 0.32421 0.32457 Eigenvalues --- 0.32518 0.32617 0.32656 0.33291 0.33637 Eigenvalues --- 0.33839 0.33867 0.33888 0.33895 0.33925 Eigenvalues --- 0.33938 0.33951 0.33955 0.33960 0.33970 Eigenvalues --- 0.33971 0.33984 0.33989 0.34063 0.34124 Eigenvalues --- 0.34143 0.34151 0.34171 0.34175 0.34210 Eigenvalues --- 0.34226 0.34239 0.34247 0.34266 0.34268 Eigenvalues --- 0.34302 0.34322 0.34325 0.34335 0.34346 Eigenvalues --- 0.34354 0.34368 0.34372 0.34375 0.34400 Eigenvalues --- 0.34413 0.34423 0.34425 0.34437 0.34446 Eigenvalues --- 0.34451 0.34465 0.34484 0.34518 0.34528 Eigenvalues --- 0.34541 0.34570 0.34608 0.34627 0.34647 Eigenvalues --- 0.34664 0.34670 0.34683 0.34735 0.34747 Eigenvalues --- 0.34967 0.35297 0.35464 0.35540 0.35586 Eigenvalues --- 0.35622 0.36122 0.36182 0.36319 0.36481 Eigenvalues --- 0.37284 0.37361 0.37498 0.37671 0.37863 Eigenvalues --- 0.38672 0.38838 0.39312 0.39498 0.39805 Eigenvalues --- 0.41186 0.41701 0.41815 0.42361 0.43497 Eigenvalues --- 0.43873 0.44340 0.44646 0.44829 0.45247 Eigenvalues --- 0.45369 0.45479 0.45641 0.45886 0.45954 Eigenvalues --- 0.45998 0.46069 0.46083 0.46786 0.47611 Eigenvalues --- 0.48186 0.48354 0.48585 0.48787 0.48944 Eigenvalues --- 0.49062 0.49362 0.49916 0.50933 0.51303 Eigenvalues --- 0.51771 0.52039 0.52404 0.52539 0.52894 Eigenvalues --- 0.53973 0.54443 0.57100 0.58537 0.61566 Eigenvalues --- 0.67728 0.70848 0.76942 0.82369 0.82858 Eigenvalues --- 0.84929 0.88400 0.89662 0.90894 0.91276 Eigenvalues --- 0.91599 0.92306 0.93011 1.32630 1.51510 Eigenvalues --- 4.72543 29.68654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 RFO step: Lambda=-2.29224598D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -5.04D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1107831007D-01 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 4.85D-04 Info= 0 Equed=N FErr= 2.78D-13 BErr= 3.69D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.99067 0.57954 -0.15022 -0.50140 -0.17480 RFO-DIIS coefs: -0.00172 0.25792 Iteration 1 RMS(Cart)= 0.00982890 RMS(Int)= 0.00008992 Iteration 2 RMS(Cart)= 0.00011375 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001246 ITry= 1 IFail=0 DXMaxC= 7.97D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98680 -0.00036 0.00017 0.00069 0.00085 1.98766 R2 2.74303 -0.00002 -0.00050 0.00013 -0.00037 2.74266 R3 2.58461 0.00012 -0.00111 0.00031 -0.00080 2.58381 R4 2.07128 -0.00007 -0.00024 0.00008 -0.00015 2.07112 R5 2.91576 0.00091 0.00017 -0.00014 0.00002 2.91578 R6 2.91696 -0.00028 0.00069 -0.00091 -0.00022 2.91674 R7 2.07476 -0.00004 -0.00017 0.00013 -0.00003 2.07473 R8 2.06947 0.00005 0.00030 -0.00001 0.00030 2.06977 R9 2.88996 -0.00020 0.00031 0.00002 0.00033 2.89029 R10 2.06177 -0.00002 -0.00005 0.00003 -0.00003 2.06174 R11 2.06681 0.00003 -0.00009 0.00011 0.00002 2.06683 R12 3.48549 -0.00096 -0.00010 0.00001 -0.00009 3.48540 R13 3.44902 -0.00002 -0.00034 0.00015 -0.00019 3.44883 R14 4.70765 -0.00008 0.00146 -0.00088 0.00058 4.70823 R15 2.06598 -0.00001 0.00005 -0.00004 0.00000 2.06598 R16 2.06322 -0.00004 -0.00010 0.00007 -0.00003 2.06318 R17 2.06723 0.00001 -0.00009 0.00009 0.00000 2.06723 R18 2.32285 -0.00024 -0.00029 -0.00007 -0.00036 2.32249 R19 2.57296 0.00028 0.00076 0.00061 0.00137 2.57433 R20 1.91938 -0.00008 -0.00001 -0.00005 -0.00007 1.91932 R21 2.76338 0.00000 -0.00004 0.00027 0.00023 2.76361 R22 2.59807 -0.00012 -0.00008 -0.00035 -0.00043 2.59764 R23 2.06861 -0.00000 0.00020 -0.00013 0.00007 2.06867 R24 2.91775 -0.00008 0.00019 -0.00039 -0.00020 2.91754 R25 2.90659 0.00035 0.00021 -0.00021 -0.00000 2.90659 R26 2.06939 -0.00001 -0.00027 0.00023 -0.00005 2.06935 R27 2.06731 0.00003 0.00017 -0.00012 0.00005 2.06736 R28 3.46115 0.00032 0.00062 -0.00066 -0.00004 3.46110 R29 3.59722 0.00000 -0.00014 -0.00078 -0.00093 3.59629 R30 2.33250 0.00014 0.00024 -0.00040 -0.00016 2.33234 R31 2.54835 0.00026 -0.00018 0.00051 0.00033 2.54868 R32 1.91262 -0.00001 -0.00018 0.00014 -0.00004 1.91259 R33 2.74551 -0.00012 -0.00056 0.00031 -0.00026 2.74525 R34 2.58395 -0.00014 -0.00006 -0.00015 -0.00021 2.58374 R35 2.06990 0.00007 0.00016 -0.00003 0.00012 2.07002 R36 2.90695 -0.00013 -0.00018 0.00020 0.00002 2.90697 R37 2.91359 -0.00053 -0.00102 0.00048 -0.00054 2.91305 R38 2.06780 -0.00003 0.00004 -0.00006 -0.00002 2.06778 R39 2.06637 -0.00001 -0.00003 0.00002 -0.00001 2.06636 R40 3.47916 -0.00010 -0.00017 0.00023 0.00006 3.47922 R41 3.57255 0.00003 -0.00028 0.00025 -0.00004 3.57252 R42 2.33557 0.00037 0.00021 0.00004 0.00025 2.33581 R43 2.56250 0.00016 -0.00005 0.00004 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-0.00018 -0.00055 0.00015 -0.00040 0.01719 D315 3.13536 0.00051 0.00230 -0.00135 0.00095 3.13631 D316 -0.00706 0.00032 0.00060 0.00054 0.00113 -0.00593 D317 -0.00114 0.00017 0.00322 -0.00165 0.00157 0.00043 D318 3.13962 -0.00001 0.00152 0.00024 0.00176 3.14138 D319 0.01141 -0.00026 -0.00333 0.00163 -0.00170 0.00971 D320 -3.12894 -0.00043 -0.00420 0.00203 -0.00217 -3.13111 D321 -3.12931 -0.00007 -0.00154 -0.00036 -0.00190 -3.13121 D322 0.01353 -0.00024 -0.00240 0.00003 -0.00237 0.01116 D323 -0.62350 0.00012 0.00745 0.00024 0.00769 -0.61581 D324 1.45825 0.00011 0.00764 0.00015 0.00779 1.46603 D325 -2.71372 0.00012 0.00739 0.00005 0.00744 -2.70627 D326 2.51707 -0.00011 0.00535 0.00257 0.00792 2.52499 D327 -1.68437 -0.00011 0.00554 0.00248 0.00802 -1.67636 D328 0.42685 -0.00011 0.00529 0.00238 0.00767 0.43452 D329 3.10986 0.00014 0.00284 -0.00142 0.00143 3.11128 D330 -0.01852 0.00028 0.00254 -0.00117 0.00137 -0.01714 D331 -0.03291 0.00030 0.00366 -0.00179 0.00187 -0.03104 D332 3.12190 0.00045 0.00336 -0.00154 0.00182 3.12372 D333 -1.13272 -0.00003 -0.00002 0.00098 0.00096 -1.13176 D334 0.99241 0.00014 -0.00164 0.00239 0.00075 0.99316 D335 3.11660 0.00028 -0.00108 0.00164 0.00055 3.11716 D336 2.01032 -0.00023 -0.00103 0.00144 0.00041 2.01073 D337 -2.14773 -0.00005 -0.00265 0.00285 0.00020 -2.14753 D338 -0.02354 0.00008 -0.00210 0.00210 0.00000 -0.02354 D339 1.12850 -0.00006 -0.00132 0.00102 -0.00030 1.12820 D340 -3.07785 -0.00007 -0.00128 0.00076 -0.00053 -3.07838 D341 -0.99185 -0.00007 -0.00119 0.00083 -0.00035 -0.99220 D342 -1.05971 0.00003 0.00079 -0.00061 0.00018 -1.05953 D343 1.01713 0.00002 0.00082 -0.00087 -0.00005 1.01708 D344 3.10313 0.00002 0.00092 -0.00080 0.00012 3.10326 D345 3.08001 0.00005 0.00017 0.00029 0.00046 3.08047 D346 -1.12633 0.00004 0.00021 0.00002 0.00023 -1.12611 D347 0.95967 0.00004 0.00030 0.00010 0.00040 0.96007 D348 0.05544 -0.00028 0.00036 -0.00092 -0.00057 0.05488 D349 -3.06352 -0.00013 -0.00048 -0.00014 -0.00063 -3.06414 D350 3.11509 -0.00026 0.00086 -0.00061 0.00026 3.11535 D351 -0.00387 -0.00011 0.00003 0.00017 0.00020 -0.00368 D352 -0.04934 0.00001 0.00114 -0.00012 0.00103 -0.04831 D353 3.07079 0.00015 0.00085 0.00019 0.00105 3.07184 D354 -3.10933 -0.00002 0.00063 -0.00047 0.00017 -3.10916 D355 0.01080 0.00011 0.00034 -0.00015 0.00019 0.01099 D356 -3.12407 0.00021 -0.00123 0.00065 -0.00057 -3.12464 D357 -0.02250 0.00016 -0.00053 0.00199 0.00146 -0.02103 D358 -0.00477 0.00007 -0.00040 -0.00012 -0.00052 -0.00529 D359 3.09680 0.00002 0.00030 0.00122 0.00152 3.09832 D360 0.01081 0.00000 0.00057 0.00003 0.00060 0.01141 D361 3.13211 -0.00003 0.00025 -0.00065 -0.00040 3.13171 D362 -3.08786 0.00005 -0.00017 -0.00144 -0.00161 -3.08947 D363 0.03344 0.00002 -0.00049 -0.00212 -0.00261 0.03083 D364 -0.85115 0.00005 0.00688 -0.00094 0.00594 -0.84521 D365 1.23200 0.00003 0.00682 -0.00073 0.00609 1.23809 D366 -2.93896 0.00002 0.00670 -0.00097 0.00573 -2.93324 D367 2.24062 -0.00001 0.00775 0.00075 0.00850 2.24912 D368 -1.95941 -0.00003 0.00768 0.00096 0.00864 -1.95077 D369 0.15281 -0.00003 0.00756 0.00072 0.00828 0.16109 D370 3.10603 0.00006 -0.00089 0.00039 -0.00050 3.10554 D371 -0.01392 -0.00007 -0.00060 0.00008 -0.00051 -0.01444 D372 -0.01669 0.00010 -0.00058 0.00102 0.00044 -0.01626 D373 -3.13665 -0.00003 -0.00029 0.00071 0.00042 -3.13623 D374 -1.12958 0.00030 -0.00040 -0.00053 -0.00093 -1.13051 D375 1.02029 0.00012 0.00022 -0.00078 -0.00056 1.01973 D376 3.12188 0.00019 -0.00014 -0.00040 -0.00054 3.12134 D377 1.98850 0.00025 -0.00078 -0.00132 -0.00209 1.98641 D378 -2.14482 0.00008 -0.00016 -0.00156 -0.00172 -2.14654 D379 -0.04323 0.00015 -0.00052 -0.00118 -0.00170 -0.04493 D380 1.16020 -0.00015 0.00012 0.00041 0.00054 1.16073 D381 -3.03916 -0.00015 0.00020 0.00011 0.00031 -3.03885 D382 -0.95719 -0.00015 0.00017 0.00027 0.00044 -0.95675 D383 -1.05964 0.00014 -0.00030 0.00034 0.00003 -1.05960 D384 1.02419 0.00014 -0.00022 0.00003 -0.00019 1.02400 D385 3.10617 0.00014 -0.00025 0.00019 -0.00006 3.10610 D386 3.10544 0.00002 0.00022 -0.00003 0.00019 3.10563 D387 -1.09392 0.00002 0.00030 -0.00033 -0.00004 -1.09395 D388 0.98806 0.00002 0.00026 -0.00017 0.00009 0.98815 D389 0.02128 0.00001 -0.00054 -0.00006 -0.00060 0.02068 D390 -3.11905 -0.00001 0.00016 0.00100 0.00116 -3.11789 D391 -3.13209 0.00001 -0.00142 -0.00025 -0.00167 -3.13376 D392 0.01077 -0.00001 -0.00073 0.00081 0.00009 0.01086 D393 -0.04229 0.00024 -0.00239 0.00004 -0.00235 -0.04464 D394 3.11486 0.00005 -0.00336 0.00226 -0.00110 3.11375 D395 3.11122 0.00024 -0.00149 0.00023 -0.00127 3.10995 D396 -0.01482 0.00005 -0.00247 0.00245 -0.00002 -0.01484 D397 3.14029 -0.00005 0.00449 -0.00289 0.00161 -3.14129 D398 0.01137 -0.00002 0.00081 0.00055 0.00136 0.01273 D399 -0.00256 -0.00004 0.00381 -0.00393 -0.00013 -0.00268 D400 -3.13148 -0.00001 0.00012 -0.00049 -0.00037 -3.13185 D401 -0.00624 0.00006 -0.00497 0.00507 0.00010 -0.00614 D402 3.14155 0.00001 -0.00562 0.00384 -0.00177 3.13977 D403 3.12200 0.00003 -0.00110 0.00145 0.00035 3.12235 D404 -0.01340 -0.00003 -0.00174 0.00022 -0.00152 -0.01492 D405 -0.99689 -0.00002 0.00066 -0.00240 -0.00175 -0.99864 D406 1.09785 -0.00002 0.00053 -0.00251 -0.00198 1.09587 D407 -3.09671 -0.00003 0.00058 -0.00252 -0.00195 -3.09866 D408 2.16022 0.00002 -0.00385 0.00181 -0.00204 2.15818 D409 -2.02822 0.00002 -0.00398 0.00171 -0.00228 -2.03049 D410 0.06040 0.00001 -0.00393 0.00169 -0.00224 0.05816 D411 -3.11278 -0.00027 0.00390 -0.00272 0.00118 -3.11160 D412 0.01345 -0.00008 0.00485 -0.00491 -0.00006 0.01339 D413 0.02294 -0.00022 0.00450 -0.00156 0.00295 0.02588 D414 -3.13401 -0.00002 0.00545 -0.00375 0.00170 -3.13231 D415 1.91958 -0.00011 0.00321 -0.00420 -0.00099 1.91859 D416 -2.29710 -0.00004 0.00353 -0.00331 0.00022 -2.29688 D417 -0.25026 -0.00004 0.00318 -0.00413 -0.00095 -0.25121 D418 -1.21472 -0.00018 0.00246 -0.00565 -0.00319 -1.21791 D419 0.85179 -0.00011 0.00277 -0.00475 -0.00198 0.84981 D420 2.89863 -0.00010 0.00242 -0.00558 -0.00315 2.89548 D421 1.95009 -0.00007 -0.02412 0.00409 -0.02004 1.93005 D422 -2.21573 -0.00002 -0.02917 0.00383 -0.02534 -2.24107 D423 -0.17936 -0.00006 -0.02873 0.00257 -0.02616 -0.20551 D424 -0.16255 -0.00004 -0.02486 0.00343 -0.02143 -0.18398 D425 1.95482 0.00001 -0.02991 0.00317 -0.02674 1.92808 D426 -2.29199 -0.00004 -0.02946 0.00191 -0.02755 -2.31954 D427 -2.18132 -0.00005 -0.02490 0.00383 -0.02108 -2.20240 D428 -0.06396 -0.00000 -0.02995 0.00357 -0.02638 -0.09034 D429 1.97242 -0.00005 -0.02951 0.00231 -0.02719 1.94522 D430 3.06839 0.00013 0.04173 -0.01081 0.03092 3.09931 D431 -0.07989 -0.00004 0.01230 0.01534 0.02765 -0.05225 D432 0.92097 0.00005 0.04577 -0.00995 0.03581 0.95678 D433 -2.22732 -0.00012 0.01634 0.01620 0.03254 -2.19478 D434 -1.05165 0.00006 0.04602 -0.01032 0.03571 -1.01594 D435 2.08325 -0.00011 0.01659 0.01584 0.03243 2.11569 D436 -2.44264 -0.00018 -0.04118 0.00442 -0.03677 -2.47941 D437 -0.32225 -0.00032 -0.03970 0.00297 -0.03673 -0.35898 D438 1.77845 -0.00020 -0.04301 0.00292 -0.04010 1.73835 D439 0.65876 0.00030 -0.03050 0.00717 -0.02332 0.63544 D440 2.77915 0.00015 -0.02902 0.00572 -0.02329 2.75587 D441 -1.40333 0.00027 -0.03233 0.00567 -0.02665 -1.42999 D442 -2.24184 -0.00005 -0.00735 -0.00515 -0.01250 -2.25435 D443 -0.11540 -0.00004 -0.00694 -0.00515 -0.01209 -0.12749 D444 2.00441 -0.00006 -0.00750 -0.00526 -0.01276 1.99164 D445 0.87845 -0.00002 -0.01006 -0.00067 -0.01073 0.86772 D446 3.00490 -0.00001 -0.00965 -0.00067 -0.01032 2.99458 D447 -1.15849 -0.00003 -0.01021 -0.00078 -0.01099 -1.16948 D448 -1.10505 -0.00017 -0.02941 -0.00815 -0.03756 -1.14261 D449 0.99037 -0.00012 -0.02928 -0.00862 -0.03791 0.95246 D450 3.08205 -0.00002 -0.02720 -0.00832 -0.03552 3.04653 D451 2.03105 -0.00016 -0.03098 -0.00813 -0.03911 1.99194 D452 -2.15672 -0.00011 -0.03085 -0.00860 -0.03946 -2.19618 D453 -0.06504 -0.00000 -0.02877 -0.00830 -0.03707 -0.10210 Item Value Threshold Converged? Maximum Force 0.002610 0.002500 NO RMS Force 0.000403 0.001667 YES Maximum Displacement 0.079672 0.010000 NO RMS Displacement 0.009823 0.006667 NO Predicted change in Energy=-8.507244D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 15:11:58 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.690206 -1.638102 2.359182 2 1 0 16.392998 -1.960187 1.645968 3 6 0 15.015669 -0.369530 2.153880 4 1 0 15.001019 0.197789 3.091501 5 6 0 15.721351 0.440242 1.046170 6 1 0 15.877474 -0.225333 0.187089 7 1 0 15.051393 1.246611 0.729072 8 6 0 17.102409 0.993084 1.401617 9 1 0 17.752397 0.188161 1.747963 10 1 0 17.567959 1.428357 0.512788 11 16 0 17.160838 2.268281 2.732874 12 6 0 16.083269 3.545837 1.999750 13 1 0 15.046323 3.200133 1.978106 14 1 0 16.163499 4.428521 2.637273 15 1 0 16.421887 3.804064 0.992106 16 6 0 13.530769 -0.507734 1.756032 17 8 0 12.744292 0.432898 1.840452 18 7 0 21.367870 10.696943 -0.009710 19 1 0 21.157714 10.617616 -1.000218 20 6 0 21.122961 9.469742 0.747079 21 1 0 20.134581 9.497226 1.216870 22 6 0 21.226766 8.255556 -0.200863 23 1 0 22.237535 8.204743 -0.619073 24 1 0 21.049663 7.333011 0.359829 25 16 0 20.064101 8.284460 -1.615748 26 6 0 22.123177 9.261352 1.896816 27 8 0 21.749215 8.686200 2.922805 28 7 0 21.358410 9.422723 6.138205 29 1 0 20.410336 9.380051 5.786527 30 6 0 21.799806 8.358317 7.022862 31 1 0 22.040395 8.771717 8.008326 32 6 0 20.723215 7.266749 7.148574 33 1 0 20.554447 6.788744 6.178855 34 1 0 21.081198 6.507014 7.848809 35 16 0 19.112246 7.955019 7.714974 36 6 0 23.112210 7.709869 6.539756 37 8 0 23.972481 7.344264 7.348525 38 7 0 23.220692 7.521254 5.201313 39 1 0 22.572099 7.982528 4.559215 40 6 0 24.448140 6.980550 4.626710 41 1 0 24.844597 6.266082 5.354516 42 6 0 24.204784 6.286616 3.272198 43 1 0 23.872063 7.033940 2.549581 44 1 0 25.176989 5.929251 2.906106 45 6 0 23.210421 5.169011 3.298765 46 7 0 23.527169 3.858795 3.632347 47 1 0 24.438987 3.506824 3.882766 48 6 0 22.396272 3.107541 3.534796 49 1 0 22.353482 2.046067 3.726864 50 7 0 21.376020 3.859307 3.166659 51 6 0 21.866548 5.139463 3.018893 52 1 0 21.223034 5.958098 2.736545 53 6 0 25.439533 8.158262 4.497059 54 8 0 25.598690 8.797082 3.453156 55 26 0 19.474353 3.178943 2.893707 56 6 0 20.402586 -0.025318 3.687099 57 6 0 20.171771 2.558487 -0.387384 58 6 0 18.502284 6.378246 2.086010 59 6 0 18.878472 3.822201 6.185807 60 7 0 20.165978 1.591354 1.859020 61 6 0 20.415634 0.331876 2.338190 62 6 0 20.728286 -0.596290 1.247072 63 6 0 20.737679 0.157229 0.105669 64 6 0 20.365285 1.512371 0.502109 65 6 0 20.985939 -0.283413 -1.305997 66 6 0 20.807417 -2.089687 1.392987 67 6 0 19.394008 -2.718161 1.472171 68 6 0 18.561904 -2.571743 0.168944 69 8 0 19.165237 -2.699311 -0.917887 70 8 0 17.307923 -2.363352 0.314291 71 7 0 19.329933 4.265848 1.168169 72 6 0 19.684601 3.835526 -0.083581 73 6 0 19.481692 4.878971 -1.063162 74 6 0 18.989783 5.968876 -0.372017 75 6 0 18.916152 5.565108 1.027888 76 6 0 19.769492 4.743454 -2.531671 77 6 0 18.594721 7.313045 -0.895353 78 6 0 17.521591 7.292527 -1.992992 79 7 0 18.767616 4.780850 3.937354 80 6 0 18.450483 6.019697 3.433364 81 6 0 18.079086 6.926256 4.499531 82 6 0 18.171625 6.203592 5.670202 83 6 0 18.615856 4.866337 5.292187 84 6 0 17.727851 8.372848 4.294409 85 6 0 17.915649 6.635065 7.082640 86 6 0 16.500034 7.170268 7.346714 87 7 0 19.627817 2.114195 4.600143 88 6 0 19.346155 2.554624 5.865988 89 6 0 19.608665 1.506890 6.846277 90 6 0 20.053305 0.416448 6.150866 91 6 0 20.047166 0.817504 4.739200 92 6 0 19.394799 1.651955 8.323919 93 6 0 20.467341 -0.930686 6.668103 94 6 0 19.502656 -2.097612 6.328388 95 6 0 20.070502 -3.140165 5.294375 96 8 0 19.307603 -4.104922 5.059925 97 8 0 21.212530 -2.895855 4.806680 98 1 0 19.964261 2.493560 8.744401 99 1 0 18.337467 1.828483 8.567125 100 1 0 19.703276 0.746349 8.854831 101 1 0 18.477496 8.871137 3.664627 102 1 0 16.756676 8.497648 3.793685 103 1 0 17.685116 8.915664 5.242349 104 1 0 20.649444 4.114499 -2.706627 105 1 0 18.934178 4.276276 -3.073392 106 1 0 19.966303 5.716118 -2.992218 107 1 0 20.045789 -0.446839 -1.843975 108 1 0 21.590170 0.452565 -1.856314 109 1 0 21.500308 -1.246096 -1.324189 110 1 0 19.242520 -2.654099 7.238186 111 1 0 18.551341 -1.721408 5.933044 112 1 0 16.276480 8.052820 6.741059 113 1 0 15.772493 6.391935 7.091946 114 1 0 16.368678 7.433763 8.403308 115 1 0 17.852687 6.736984 -2.874551 116 1 0 16.625412 6.798060 -1.602968 117 1 0 17.250857 8.309014 -2.303846 118 1 0 19.511032 -3.787254 1.695852 119 1 0 18.849552 -2.299110 2.323851 120 1 0 21.431058 -1.219864 6.227547 121 1 0 20.609769 -0.855073 7.754419 122 1 0 21.316315 -2.518154 0.523449 123 1 0 21.355588 -2.372995 2.299283 124 1 0 18.701992 4.008241 7.240050 125 1 0 18.199482 7.393738 1.851306 126 1 0 20.377767 2.347449 -1.431415 127 1 0 20.696193 -1.042839 3.947872 128 1 0 18.070607 5.784041 7.748212 129 1 0 18.222391 7.933651 -0.077189 130 6 0 15.471564 -2.362062 3.498291 131 8 0 14.658548 -2.012046 4.359548 132 6 0 16.279769 -3.645454 3.601027 133 1 0 15.650425 -4.416754 4.057457 134 1 0 16.631847 -3.978520 2.619540 135 1 0 17.167357 -3.527402 4.240235 136 7 0 13.190589 -1.714461 1.223223 137 1 0 13.843948 -2.480855 1.311152 138 1 0 12.213733 -1.902730 1.055627 139 6 0 21.148132 11.924961 0.567568 140 8 0 21.002625 12.072512 1.773855 141 6 0 21.123547 13.104652 -0.395692 142 1 0 21.798290 13.879978 -0.021201 143 1 0 21.410623 12.840521 -1.418181 144 1 0 20.113504 13.528308 -0.409512 145 7 0 23.397966 9.629624 1.655388 146 1 0 24.142841 9.415917 2.323426 147 1 0 23.615271 10.150993 0.819010 148 6 0 22.096855 10.563044 5.984073 149 8 0 23.220172 10.671349 6.472727 150 6 0 21.434037 11.659603 5.168437 151 1 0 21.294434 11.356367 4.125782 152 1 0 20.447653 11.909544 5.578377 153 1 0 22.069513 12.546348 5.196107 154 7 0 26.096646 8.444444 5.652173 155 1 0 25.681518 8.084171 6.512541 156 1 0 26.521180 9.363234 5.698093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332449 0.0150337 0.0135939 Leave Link 202 at Tue Apr 1 15:11:58 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18779.2560350255 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 15:11:58 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75290 LenP2D= 218836. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1324 1322 1324 1324 1324 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 15:12:01 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 15:12:01 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000646 0.002720 -0.006523 Rot= 1.000000 -0.000055 0.000065 0.000023 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99133960559 Leave Link 401 at Tue Apr 1 15:12:12 2025, MaxMem= 4026531840 cpu: 189.0 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87763703604 DIIS: error= 9.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87763703604 IErMin= 1 ErrMin= 9.23D-04 ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-04 BMatP= 9.40D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.833 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=4.73D-03 OVMax= 6.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.16D-05 CP: 1.00D+00 E= -5072.87939051546 Delta-E= -0.001753479421 Rises=F Damp=F DIIS: error= 9.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87939051546 IErMin= 2 ErrMin= 9.42D-05 ErrMax= 9.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 9.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-01 0.107D+01 Coeff: -0.678D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.19D-06 MaxDP=5.58D-04 DE=-1.75D-03 OVMax= 2.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.62D-06 CP: 1.00D+00 1.07D+00 E= -5072.87939250777 Delta-E= -0.000001992306 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87939250777 IErMin= 2 ErrMin= 9.42D-05 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 1.59D-05 IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 Coeff-Com: -0.494D-01 0.650D+00 0.399D+00 Coeff-En: 0.000D+00 0.469D+00 0.531D+00 Coeff: -0.209D-01 0.546D+00 0.475D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=6.26D-04 DE=-1.99D-06 OVMax= 3.46D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 1.09D+00 2.19D-01 E= -5072.87940271395 Delta-E= -0.000010206179 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87940271395 IErMin= 2 ErrMin= 9.42D-05 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.216D-01 0.254D+00 0.382D+00 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.405D+00 0.595D+00 Coeff: -0.216D-01 0.254D+00 0.382D+00 0.386D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=2.97D-04 DE=-1.02D-05 OVMax= 2.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.09D+00 5.31D-01 3.54D-01 E= -5072.87941650129 Delta-E= -0.000013787339 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87941650129 IErMin= 5 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-07 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-02 0.898D-01 0.223D+00 0.286D+00 0.409D+00 Coeff: -0.838D-02 0.898D-01 0.223D+00 0.286D+00 0.409D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=9.47D-05 DE=-1.38D-05 OVMax= 6.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 1.00D+00 1.09D+00 5.05D-01 4.90D-01 5.06D-01 E= -5072.87941750014 Delta-E= -0.000000998847 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87941750014 IErMin= 6 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 9.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.201D-01 0.950D-01 0.140D+00 0.295D+00 0.453D+00 Coeff: -0.235D-02 0.201D-01 0.950D-01 0.140D+00 0.295D+00 0.453D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=6.17D-05 DE=-9.99D-07 OVMax= 1.50D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 1.00D+00 1.09D+00 5.18D-01 4.90D-01 5.88D-01 CP: 5.77D-01 E= -5072.87941756817 Delta-E= -0.000000068037 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87941756817 IErMin= 6 ErrMin= 1.02D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-03-0.201D-02 0.372D-01 0.643D-01 0.180D+00 0.415D+00 Coeff-Com: 0.305D+00 Coeff: -0.307D-03-0.201D-02 0.372D-01 0.643D-01 0.180D+00 0.415D+00 Coeff: 0.305D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=6.13D-05 DE=-6.80D-08 OVMax= 1.06D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.09D+00 5.23D-01 4.90D-01 6.08D-01 CP: 6.50D-01 4.30D-01 E= -5072.87941761849 Delta-E= -0.000000050317 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87941761849 IErMin= 8 ErrMin= 4.99D-06 ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 9.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-03-0.934D-02 0.257D-02 0.131D-01 0.701D-01 0.237D+00 Coeff-Com: 0.292D+00 0.395D+00 Coeff: 0.527D-03-0.934D-02 0.257D-02 0.131D-01 0.701D-01 0.237D+00 Coeff: 0.292D+00 0.395D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.62D-05 DE=-5.03D-08 OVMax= 4.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.19D-08 CP: 1.00D+00 1.09D+00 5.21D-01 4.95D-01 6.08D-01 CP: 7.16D-01 5.55D-01 6.79D-01 E= -5072.87941763483 Delta-E= -0.000000016342 Rises=F Damp=F DIIS: error= 9.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87941763483 IErMin= 9 ErrMin= 9.23D-07 ErrMax= 9.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.565D-02-0.384D-02-0.126D-02 0.178D-01 0.863D-01 Coeff-Com: 0.141D+00 0.248D+00 0.518D+00 Coeff: 0.375D-03-0.565D-02-0.384D-02-0.126D-02 0.178D-01 0.863D-01 Coeff: 0.141D+00 0.248D+00 0.518D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=1.19D-05 DE=-1.63D-08 OVMax= 3.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.09D+00 5.21D-01 4.95D-01 6.18D-01 CP: 7.25D-01 6.41D-01 8.49D-01 9.87D-01 E= -5072.87941763773 Delta-E= -0.000000002896 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87941763773 IErMin=10 ErrMin= 7.83D-07 ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.109D-02-0.375D-02-0.539D-02-0.103D-01-0.144D-01 Coeff-Com: 0.771D-02 0.554D-01 0.387D+00 0.584D+00 Coeff: 0.108D-03-0.109D-02-0.375D-02-0.539D-02-0.103D-01-0.144D-01 Coeff: 0.771D-02 0.554D-01 0.387D+00 0.584D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=1.35D-05 DE=-2.90D-09 OVMax= 3.23D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.09D+00 5.22D-01 4.96D-01 6.21D-01 CP: 7.51D-01 6.81D-01 9.85D-01 1.42D+00 8.70D-01 E= -5072.87941764074 Delta-E= -0.000000003012 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87941764074 IErMin=11 ErrMin= 5.84D-07 ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 5.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.307D-02-0.726D-03-0.411D-02-0.224D-01-0.749D-01 Coeff-Com: -0.938D-01-0.124D+00 0.448D-02 0.560D+00 0.752D+00 Coeff: -0.166D-03 0.307D-02-0.726D-03-0.411D-02-0.224D-01-0.749D-01 Coeff: -0.938D-01-0.124D+00 0.448D-02 0.560D+00 0.752D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=1.87D-05 DE=-3.01D-09 OVMax= 4.41D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.09D+00 5.22D-01 4.97D-01 6.25D-01 CP: 7.74D-01 7.62D-01 1.19D+00 1.83D+00 1.55D+00 CP: 1.05D+00 E= -5072.87941764097 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87941764097 IErMin=12 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.286D-02 0.105D-02-0.833D-03-0.128D-01-0.513D-01 Coeff-Com: -0.756D-01-0.120D+00-0.168D+00 0.167D+00 0.576D+00 0.681D+00 Coeff: -0.176D-03 0.286D-02 0.105D-02-0.833D-03-0.128D-01-0.513D-01 Coeff: -0.756D-01-0.120D+00-0.168D+00 0.167D+00 0.576D+00 0.681D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=1.32D-05 DE=-2.26D-10 OVMax= 3.08D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.09D+00 5.22D-01 4.97D-01 6.29D-01 CP: 7.89D-01 8.10D-01 1.32D+00 2.16D+00 1.85D+00 CP: 1.61D+00 9.02D-01 E= -5072.87941764196 Delta-E= -0.000000000997 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87941764196 IErMin=13 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-04 0.872D-03 0.115D-02 0.119D-02-0.123D-04-0.691D-02 Coeff-Com: -0.179D-01-0.408D-01-0.138D+00-0.121D+00 0.123D+00 0.555D+00 Coeff-Com: 0.645D+00 Coeff: -0.654D-04 0.872D-03 0.115D-02 0.119D-02-0.123D-04-0.691D-02 Coeff: -0.179D-01-0.408D-01-0.138D+00-0.121D+00 0.123D+00 0.555D+00 Coeff: 0.645D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=8.01D-06 DE=-9.97D-10 OVMax= 1.88D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.82D-09 CP: 1.00D+00 1.09D+00 5.22D-01 4.98D-01 6.31D-01 CP: 7.98D-01 8.38D-01 1.40D+00 2.35D+00 2.08D+00 CP: 1.81D+00 1.31D+00 7.22D-01 E= -5072.87941764255 Delta-E= -0.000000000589 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87941764255 IErMin=14 ErrMin= 8.57D-08 ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-05-0.110D-03 0.523D-03 0.102D-02 0.311D-02 0.775D-02 Coeff-Com: 0.607D-02 0.901D-03-0.557D-01-0.126D+00-0.564D-01 0.220D+00 Coeff-Com: 0.454D+00 0.544D+00 Coeff: -0.233D-05-0.110D-03 0.523D-03 0.102D-02 0.311D-02 0.775D-02 Coeff: 0.607D-02 0.901D-03-0.557D-01-0.126D+00-0.564D-01 0.220D+00 Coeff: 0.454D+00 0.544D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.75D-09 MaxDP=2.50D-06 DE=-5.89D-10 OVMax= 5.79D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.22D-09 CP: 1.00D+00 1.09D+00 5.22D-01 4.98D-01 6.31D-01 CP: 8.01D-01 8.47D-01 1.42D+00 2.41D+00 2.15D+00 CP: 1.92D+00 1.38D+00 9.31D-01 6.47D-01 E= -5072.87941764176 Delta-E= 0.000000000789 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87941764255 IErMin=15 ErrMin= 2.67D-08 ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-05-0.172D-03 0.190D-03 0.489D-03 0.193D-02 0.562D-02 Coeff-Com: 0.586D-02 0.548D-02-0.182D-01-0.634D-01-0.506D-01 0.704D-01 Coeff-Com: 0.208D+00 0.344D+00 0.491D+00 Coeff: 0.609D-05-0.172D-03 0.190D-03 0.489D-03 0.193D-02 0.562D-02 Coeff: 0.586D-02 0.548D-02-0.182D-01-0.634D-01-0.506D-01 0.704D-01 Coeff: 0.208D+00 0.344D+00 0.491D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.75D-09 MaxDP=3.89D-07 DE= 7.89D-10 OVMax= 8.99D-07 SCF Done: E(RB3LYP) = -5072.87941764 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0158 KE= 4.994045930886D+03 PE=-4.954279490300D+04 EE= 2.069661351945D+04 Leave Link 502 at Tue Apr 1 15:18:02 2025, MaxMem= 4026531840 cpu: 6294.5 elap: 350.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 15:18:03 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75290 LenP2D= 218836. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 15:18:03 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 15:18:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 15:19:23 2025, MaxMem= 4026531840 cpu: 1422.8 elap: 79.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04486218D+01 6.13472894D-01-1.31577085D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000175932 -0.000233666 0.000600627 2 1 0.000004565 0.000396748 0.000622288 3 6 0.000320205 0.000404502 0.000142869 4 1 -0.000013685 -0.000052848 -0.000007918 5 6 -0.000188279 -0.000004206 -0.000346560 6 1 0.000039757 0.000105898 -0.000007458 7 1 -0.000037320 -0.000046318 0.000001460 8 6 0.000231527 -0.000246368 0.000236168 9 1 -0.000026944 -0.000037362 -0.000082647 10 1 0.000082369 0.000018399 0.000034443 11 16 -0.000315056 0.000117770 -0.000019371 12 6 0.000068742 0.000020956 -0.000158347 13 1 0.000015611 0.000019577 0.000026250 14 1 -0.000021125 -0.000025903 -0.000005213 15 1 0.000004984 -0.000001203 0.000003381 16 6 -0.000027750 0.000259773 0.000208183 17 8 0.000168689 -0.000128587 -0.000029159 18 7 -0.000221208 -0.000178272 -0.000109790 19 1 0.000054288 0.000088350 0.000043819 20 6 -0.000026983 0.000139533 0.000070217 21 1 0.000018716 -0.000053792 -0.000001094 22 6 0.000221844 0.000181557 -0.000125007 23 1 0.000038457 -0.000087102 0.000036143 24 1 -0.000053184 0.000026069 0.000011996 25 16 -0.000165878 0.000033720 0.000040318 26 6 0.000287421 0.000031796 0.000037259 27 8 -0.000019556 -0.000209074 0.000206782 28 7 0.000037888 -0.000130127 -0.000451376 29 1 -0.000133946 0.000081023 0.000297695 30 6 0.000116541 0.000120767 0.000205258 31 1 -0.000004162 -0.000044314 0.000045558 32 6 0.000115966 -0.000047103 -0.000059750 33 1 -0.000006333 -0.000000090 0.000024102 34 1 -0.000013240 0.000005010 -0.000009153 35 16 0.000074231 0.000092904 -0.000015026 36 6 -0.000378247 -0.000267998 0.000025177 37 8 0.000049133 0.000129087 0.000043653 38 7 -0.000054239 0.000118934 -0.000176404 39 1 0.000073431 0.000092446 0.000012304 40 6 -0.000034010 0.000083327 -0.000038003 41 1 -0.000029005 -0.000008620 0.000009229 42 6 -0.000016948 0.000020316 0.000030734 43 1 -0.000000411 0.000012543 -0.000004233 44 1 -0.000040270 0.000004450 0.000016335 45 6 -0.000087874 0.000055211 0.000117932 46 7 -0.000028366 -0.000103337 -0.000143208 47 1 0.000013376 0.000014282 -0.000014935 48 6 0.000066270 0.000091101 0.000034759 49 1 -0.000008482 0.000002115 0.000013822 50 7 0.000037769 -0.000174150 0.000075071 51 6 0.000060247 0.000055435 -0.000026401 52 1 -0.000010329 0.000020825 -0.000046983 53 6 0.000087833 -0.000033015 -0.000094042 54 8 0.000027597 -0.000007632 0.000091971 55 26 -0.000254010 0.000138005 -0.000115180 56 6 -0.000005998 -0.000129913 0.000030951 57 6 -0.000013142 0.000093565 0.000087338 58 6 -0.000046660 0.000043398 0.000228759 59 6 -0.000017964 -0.000042709 0.000096224 60 7 0.000097187 0.000011354 0.000295501 61 6 -0.000142808 0.000180722 -0.000066286 62 6 -0.000130820 0.000003513 -0.000039719 63 6 0.000070326 0.000011664 0.000024017 64 6 0.000107378 -0.000191713 -0.000152445 65 6 -0.000125119 0.000148294 -0.000089621 66 6 0.000064788 -0.000158952 0.000005257 67 6 -0.000118414 0.000279861 -0.000285335 68 6 0.000013449 -0.000270060 0.000184327 69 8 0.000132639 0.000111816 -0.000124748 70 8 0.000117973 -0.000197313 -0.000972788 71 7 0.000068768 0.000033822 0.000115744 72 6 0.000095983 -0.000129332 -0.000002686 73 6 -0.000042709 -0.000000583 -0.000049302 74 6 0.000097216 0.000031872 -0.000001419 75 6 -0.000168458 -0.000044642 -0.000117427 76 6 -0.000067506 -0.000001240 0.000004459 77 6 0.000040561 -0.000090670 0.000047672 78 6 0.000059552 0.000024117 -0.000014236 79 7 0.000144080 -0.000006129 0.000089568 80 6 -0.000081537 -0.000045593 -0.000314254 81 6 -0.000004292 0.000030086 0.000097643 82 6 -0.000063525 0.000161201 0.000030871 83 6 0.000058867 -0.000049651 -0.000066642 84 6 0.000021703 0.000014749 0.000014473 85 6 -0.000198807 -0.000183448 -0.000097527 86 6 0.000063197 0.000028451 -0.000003210 87 7 -0.000043729 -0.000170818 -0.000098103 88 6 -0.000033682 0.000111589 -0.000048099 89 6 0.000059218 0.000038348 0.000085929 90 6 -0.000053917 -0.000075130 0.000048356 91 6 0.000012957 0.000008677 0.000045601 92 6 -0.000004775 -0.000012008 -0.000018874 93 6 0.000060092 0.000099082 -0.000061000 94 6 0.000198744 -0.000279796 0.000311874 95 6 -0.000572371 0.000296424 -0.000804117 96 8 0.000086523 -0.000028201 0.000388461 97 8 0.000299906 0.000052101 0.000210389 98 1 -0.000000137 -0.000009015 -0.000004147 99 1 0.000001777 -0.000001871 -0.000010891 100 1 -0.000004947 0.000010260 -0.000002204 101 1 0.000005220 -0.000017886 -0.000020710 102 1 0.000011399 0.000007658 0.000005622 103 1 -0.000006656 -0.000015021 0.000018332 104 1 0.000008285 -0.000002562 0.000006184 105 1 0.000006290 -0.000006175 0.000000540 106 1 -0.000011101 -0.000001036 0.000018391 107 1 -0.000023120 -0.000111248 0.000095823 108 1 -0.000012757 -0.000062136 0.000018235 109 1 0.000196956 -0.000007695 -0.000016918 110 1 -0.000116101 0.000037689 0.000068707 111 1 0.000026595 -0.000009932 -0.000049564 112 1 -0.000006533 0.000006598 -0.000000543 113 1 -0.000007048 -0.000002671 0.000006813 114 1 0.000013495 -0.000008022 -0.000008831 115 1 0.000002230 -0.000013830 -0.000014251 116 1 -0.000020830 -0.000000704 -0.000001938 117 1 0.000001367 -0.000010035 0.000007333 118 1 0.000043984 0.000011505 -0.000072233 119 1 -0.000003442 0.000066805 -0.000071903 120 1 -0.000016863 0.000035756 -0.000047095 121 1 0.000000684 -0.000053251 -0.000012114 122 1 0.000034810 0.000026752 -0.000008802 123 1 0.000019157 -0.000027138 -0.000027033 124 1 0.000030023 -0.000014708 -0.000018274 125 1 0.000033179 -0.000005168 -0.000019771 126 1 -0.000007407 -0.000005994 0.000002608 127 1 0.000011200 0.000034267 0.000041541 128 1 -0.000026496 0.000028721 0.000003778 129 1 0.000036362 0.000003176 0.000014880 130 6 -0.000406693 -0.000003614 0.000007034 131 8 0.000291472 0.000063887 0.000095236 132 6 0.000287341 0.000006175 -0.000133855 133 1 -0.000066404 -0.000069741 -0.000057247 134 1 -0.000091047 -0.000107735 0.000236588 135 1 -0.000234819 -0.000059181 -0.000058332 136 7 0.000063576 -0.000073899 -0.000408307 137 1 -0.000015555 -0.000095473 0.000125485 138 1 -0.000065555 -0.000075995 0.000124470 139 6 0.000024019 0.000050802 0.000062469 140 8 0.000077954 -0.000001696 0.000014898 141 6 0.000067871 0.000023487 0.000014201 142 1 -0.000049445 -0.000021149 0.000020353 143 1 0.000010062 -0.000001080 -0.000006160 144 1 -0.000042744 -0.000020887 -0.000053096 145 7 -0.000161344 -0.000047902 0.000051170 146 1 -0.000053484 0.000025937 -0.000005834 147 1 0.000018022 -0.000039498 -0.000054746 148 6 0.000046298 -0.000035467 -0.000179583 149 8 0.000065083 0.000020915 -0.000035299 150 6 -0.000171083 -0.000025760 0.000301736 151 1 0.000164276 -0.000072034 -0.000111282 152 1 -0.000001239 -0.000003527 -0.000138601 153 1 -0.000001750 0.000050408 -0.000000619 154 7 0.000087228 0.000037573 -0.000089614 155 1 -0.000010354 -0.000014852 0.000037208 156 1 -0.000010819 0.000039071 0.000046042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972788 RMS 0.000134038 Leave Link 716 at Tue Apr 1 15:19:23 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002770050 RMS 0.000399289 Search for a local minimum. Step number 27 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39929D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -8.15D-05 DEPred=-8.51D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.4142D-01 5.7187D-01 Trust test= 9.58D-01 RLast= 1.91D-01 DXMaxT set to 1.41D-01 ITU= 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 ITU= 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00052 0.00230 0.00236 0.00240 0.00257 Eigenvalues --- 0.00259 0.00268 0.00271 0.00277 0.00300 Eigenvalues --- 0.00306 0.00323 0.00354 0.00391 0.00433 Eigenvalues --- 0.00450 0.00492 0.00535 0.00576 0.00674 Eigenvalues --- 0.00719 0.00755 0.00766 0.00773 0.00782 Eigenvalues --- 0.00804 0.00857 0.00916 0.00941 0.01000 Eigenvalues --- 0.01048 0.01076 0.01093 0.01127 0.01151 Eigenvalues --- 0.01191 0.01242 0.01260 0.01301 0.01330 Eigenvalues --- 0.01335 0.01366 0.01376 0.01408 0.01421 Eigenvalues --- 0.01460 0.01475 0.01502 0.01536 0.01557 Eigenvalues --- 0.01579 0.01595 0.01623 0.01641 0.01664 Eigenvalues --- 0.01684 0.01752 0.01779 0.01828 0.01903 Eigenvalues --- 0.01918 0.01921 0.01945 0.01966 0.01972 Eigenvalues --- 0.01987 0.01999 0.02019 0.02027 0.02057 Eigenvalues --- 0.02070 0.02079 0.02116 0.02134 0.02153 Eigenvalues --- 0.02160 0.02188 0.02199 0.02239 0.02263 Eigenvalues --- 0.02312 0.02378 0.02406 0.02478 0.02495 Eigenvalues --- 0.02521 0.02690 0.02819 0.02974 0.03037 Eigenvalues --- 0.03291 0.03331 0.03454 0.03532 0.03698 Eigenvalues --- 0.03873 0.03947 0.04113 0.04239 0.04260 Eigenvalues --- 0.04304 0.04390 0.04420 0.04588 0.04687 Eigenvalues --- 0.04725 0.04786 0.04922 0.04958 0.05009 Eigenvalues --- 0.05075 0.05137 0.05181 0.05282 0.05327 Eigenvalues --- 0.05350 0.05357 0.05382 0.05423 0.05580 Eigenvalues --- 0.05646 0.05665 0.05675 0.05677 0.05778 Eigenvalues --- 0.05821 0.05922 0.05988 0.06133 0.06211 Eigenvalues --- 0.06409 0.06416 0.06717 0.06788 0.06825 Eigenvalues --- 0.06872 0.06968 0.07020 0.07041 0.07063 Eigenvalues --- 0.07071 0.07074 0.07097 0.07178 0.07183 Eigenvalues --- 0.07197 0.07222 0.07336 0.07348 0.07368 Eigenvalues --- 0.07399 0.07522 0.07533 0.07918 0.08045 Eigenvalues --- 0.08312 0.08805 0.08975 0.09032 0.09477 Eigenvalues --- 0.09590 0.09649 0.09767 0.09836 0.09959 Eigenvalues --- 0.10220 0.10827 0.11217 0.11514 0.11663 Eigenvalues --- 0.11889 0.12202 0.12591 0.12917 0.13054 Eigenvalues --- 0.13117 0.13253 0.13373 0.13445 0.13601 Eigenvalues --- 0.13752 0.14107 0.14345 0.14728 0.15280 Eigenvalues --- 0.15411 0.15754 0.15804 0.15892 0.15914 Eigenvalues --- 0.15948 0.15982 0.15985 0.15991 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16010 0.16011 0.16015 0.16028 0.16037 Eigenvalues --- 0.16061 0.16090 0.16106 0.16141 0.16221 Eigenvalues --- 0.16270 0.16403 0.16744 0.17199 0.17315 Eigenvalues --- 0.17497 0.17652 0.17945 0.18413 0.18744 Eigenvalues --- 0.18881 0.19110 0.19368 0.19398 0.19787 Eigenvalues --- 0.19903 0.20003 0.20398 0.20702 0.21144 Eigenvalues --- 0.21190 0.21667 0.22129 0.22326 0.22462 Eigenvalues --- 0.22593 0.22664 0.22845 0.22914 0.23002 Eigenvalues --- 0.23459 0.23554 0.23665 0.23704 0.23726 Eigenvalues --- 0.23767 0.23809 0.23939 0.24035 0.24172 Eigenvalues --- 0.24246 0.24467 0.24657 0.24668 0.24799 Eigenvalues --- 0.24805 0.24855 0.24860 0.24893 0.24913 Eigenvalues --- 0.24938 0.24940 0.24957 0.24962 0.24968 Eigenvalues --- 0.24985 0.24986 0.24992 0.24994 0.24997 Eigenvalues --- 0.24998 0.25015 0.25023 0.25074 0.25188 Eigenvalues --- 0.25401 0.25875 0.26622 0.27006 0.27121 Eigenvalues --- 0.27394 0.27865 0.28085 0.28138 0.28170 Eigenvalues --- 0.28351 0.28416 0.28603 0.28665 0.28727 Eigenvalues --- 0.29222 0.29451 0.29513 0.29988 0.30523 Eigenvalues --- 0.30685 0.30876 0.31073 0.31365 0.31638 Eigenvalues --- 0.31750 0.32006 0.32258 0.32421 0.32459 Eigenvalues --- 0.32518 0.32620 0.32651 0.33304 0.33641 Eigenvalues --- 0.33850 0.33867 0.33889 0.33897 0.33926 Eigenvalues --- 0.33941 0.33951 0.33956 0.33962 0.33970 Eigenvalues --- 0.33973 0.33984 0.33989 0.34060 0.34126 Eigenvalues --- 0.34141 0.34152 0.34172 0.34175 0.34210 Eigenvalues --- 0.34226 0.34239 0.34247 0.34265 0.34271 Eigenvalues --- 0.34306 0.34324 0.34325 0.34335 0.34348 Eigenvalues --- 0.34355 0.34368 0.34373 0.34376 0.34405 Eigenvalues --- 0.34413 0.34423 0.34424 0.34437 0.34447 Eigenvalues --- 0.34453 0.34467 0.34486 0.34521 0.34535 Eigenvalues --- 0.34559 0.34573 0.34609 0.34628 0.34649 Eigenvalues --- 0.34668 0.34670 0.34681 0.34738 0.34755 Eigenvalues --- 0.34971 0.35302 0.35464 0.35555 0.35589 Eigenvalues --- 0.35633 0.36128 0.36192 0.36319 0.36488 Eigenvalues --- 0.37326 0.37377 0.37592 0.37712 0.37875 Eigenvalues --- 0.38725 0.38882 0.39342 0.39557 0.39806 Eigenvalues --- 0.41241 0.41720 0.41801 0.42381 0.43533 Eigenvalues --- 0.43875 0.44383 0.44672 0.44976 0.45247 Eigenvalues --- 0.45371 0.45479 0.45628 0.45924 0.45970 Eigenvalues --- 0.45998 0.46065 0.46092 0.46814 0.47617 Eigenvalues --- 0.48283 0.48353 0.48593 0.48793 0.49004 Eigenvalues --- 0.49062 0.49348 0.50001 0.51144 0.51305 Eigenvalues --- 0.51913 0.52058 0.52450 0.52793 0.53154 Eigenvalues --- 0.53992 0.54485 0.58329 0.58538 0.62647 Eigenvalues --- 0.68833 0.70923 0.77021 0.82409 0.82846 Eigenvalues --- 0.84964 0.88415 0.89673 0.90908 0.91253 Eigenvalues --- 0.91607 0.92308 0.93016 1.36532 1.50894 Eigenvalues --- 4.73936 29.28574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.57377850D-04. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -8.15D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1101084295D-01 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 1.44D-04 Info= 0 Equed=N FErr= 5.53D-13 BErr= 7.37D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.28324 0.12814 0.02145 0.02689 -0.59291 RFO-DIIS coefs: -0.17802 -0.00102 0.31224 Iteration 1 RMS(Cart)= 0.00902556 RMS(Int)= 0.00009427 Iteration 2 RMS(Cart)= 0.00010981 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001986 ITry= 1 IFail=0 DXMaxC= 7.40D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98766 -0.00054 0.00022 -0.00030 -0.00008 1.98758 R2 2.74266 0.00001 -0.00004 0.00005 0.00001 2.74267 R3 2.58381 0.00020 -0.00066 0.00045 -0.00021 2.58360 R4 2.07112 -0.00003 -0.00018 0.00005 -0.00013 2.07100 R5 2.91578 0.00091 0.00018 -0.00026 -0.00008 2.91570 R6 2.91674 -0.00011 0.00053 -0.00081 -0.00029 2.91646 R7 2.07473 -0.00005 -0.00020 0.00010 -0.00010 2.07463 R8 2.06977 -0.00001 0.00044 -0.00018 0.00026 2.07003 R9 2.89029 -0.00023 0.00035 -0.00018 0.00017 2.89046 R10 2.06174 -0.00002 0.00002 0.00001 0.00003 2.06177 R11 2.06683 0.00001 -0.00009 0.00013 0.00004 2.06687 R12 3.48540 -0.00096 -0.00028 0.00015 -0.00013 3.48527 R13 3.44883 0.00002 -0.00035 0.00022 -0.00013 3.44870 R14 4.70823 -0.00003 0.00075 -0.00246 -0.00171 4.70652 R15 2.06598 -0.00002 0.00010 -0.00009 0.00001 2.06599 R16 2.06318 -0.00003 -0.00013 0.00006 -0.00008 2.06311 R17 2.06723 -0.00000 -0.00014 0.00010 -0.00004 2.06719 R18 2.32249 -0.00021 -0.00034 -0.00010 -0.00044 2.32205 R19 2.57433 0.00028 0.00118 0.00045 0.00163 2.57596 R20 1.91932 -0.00006 -0.00010 -0.00008 -0.00018 1.91914 R21 2.76361 -0.00006 0.00003 0.00009 0.00012 2.76373 R22 2.59764 0.00004 -0.00033 -0.00009 -0.00042 2.59722 R23 2.06867 -0.00002 0.00023 -0.00018 0.00005 2.06872 R24 2.91754 0.00002 0.00026 -0.00060 -0.00035 2.91720 R25 2.90659 0.00025 0.00046 -0.00021 0.00025 2.90684 R26 2.06935 0.00003 -0.00026 0.00025 -0.00001 2.06934 R27 2.06736 -0.00001 0.00016 -0.00015 0.00001 2.06737 R28 3.46110 0.00029 0.00079 -0.00073 0.00006 3.46116 R29 3.59629 -0.00011 -0.00053 -0.00165 -0.00217 3.59412 R30 2.33234 0.00028 0.00024 -0.00028 -0.00004 2.33230 R31 2.54868 -0.00020 -0.00011 0.00013 0.00002 2.54870 R32 1.91259 0.00002 -0.00011 0.00015 0.00004 1.91263 R33 2.74525 0.00010 -0.00040 0.00046 0.00007 2.74532 R34 2.58374 0.00002 -0.00007 0.00015 0.00008 2.58382 R35 2.07002 0.00002 0.00024 -0.00005 0.00019 2.07021 R36 2.90697 -0.00001 -0.00035 0.00023 -0.00012 2.90685 R37 2.91305 -0.00026 -0.00085 0.00048 -0.00037 2.91268 R38 2.06778 -0.00002 0.00003 -0.00008 -0.00005 2.06774 R39 2.06636 -0.00001 -0.00003 0.00001 -0.00002 2.06634 R40 3.47922 -0.00001 -0.00007 0.00027 0.00021 3.47943 R41 3.57252 0.00010 -0.00014 -0.00021 -0.00035 3.57217 R42 2.33581 0.00002 0.00022 -0.00016 0.00006 2.33587 R43 2.56249 0.00003 -0.00012 0.00009 -0.00003 2.56246 R44 1.93246 -0.00001 0.00034 -0.00028 0.00006 1.93252 R45 2.75742 -0.00001 -0.00028 0.00043 0.00015 2.75757 R46 2.06780 0.00000 -0.00005 0.00005 -0.00000 2.06779 R47 2.91255 -0.00010 0.00010 -0.00005 0.00005 2.91260 R48 2.91941 0.00013 -0.00024 0.00037 0.00013 2.91954 R49 2.06264 0.00001 0.00038 -0.00038 0.00000 2.06264 R50 2.07605 -0.00004 0.00003 -0.00002 0.00002 2.07606 R51 2.82734 0.00005 0.00012 -0.00015 -0.00003 2.82731 R52 2.62412 0.00008 0.00010 -0.00010 0.00000 2.62412 R53 2.59464 -0.00014 -0.00002 0.00006 0.00003 2.59467 R54 1.90666 0.00000 -0.00001 0.00002 0.00001 1.90667 R55 2.57227 0.00002 0.00000 -0.00010 -0.00009 2.57217 R56 2.04007 0.00000 0.00005 -0.00004 0.00001 2.04008 R57 2.49386 -0.00002 -0.00002 0.00002 0.00001 2.49387 R58 2.60567 0.00006 0.00011 0.00001 0.00012 2.60578 R59 3.85140 0.00003 0.00030 -0.00021 0.00009 3.85148 R60 2.03880 0.00003 -0.00002 0.00002 0.00000 2.03880 R61 2.33223 -0.00008 0.00003 -0.00007 -0.00004 2.33219 R62 2.56891 0.00004 -0.00015 0.00029 0.00014 2.56904 R63 3.81208 0.00049 -0.00002 -0.00033 -0.00036 3.81172 R64 3.86342 -0.00000 0.00031 0.00001 0.00031 3.86373 R65 3.85188 -0.00003 -0.00010 0.00017 0.00006 3.85195 R66 3.81199 -0.00033 0.00027 -0.00020 0.00007 3.81206 R67 2.63704 0.00057 -0.00005 -0.00021 -0.00026 2.63678 R68 2.63452 0.00089 -0.00029 0.00027 -0.00002 2.63450 R69 2.06106 -0.00002 0.00027 -0.00039 -0.00012 2.06094 R70 2.62053 -0.00016 0.00008 0.00019 0.00026 2.62079 R71 2.64593 -0.00048 0.00009 -0.00021 -0.00012 2.64580 R72 2.05013 -0.00000 -0.00010 0.00001 -0.00009 2.05004 R73 2.64028 -0.00018 -0.00015 0.00011 -0.00004 2.64024 R74 2.63656 -0.00056 0.00023 -0.00007 0.00016 2.63672 R75 2.05103 -0.00001 0.00001 -0.00001 -0.00000 2.05102 R76 2.64409 0.00021 -0.00017 0.00017 0.00000 2.64410 R77 2.62377 0.00015 0.00011 -0.00020 -0.00009 2.62368 R78 2.05032 -0.00003 0.00003 -0.00003 0.00001 2.05032 R79 2.58983 -0.00001 -0.00031 0.00046 0.00016 2.58999 R80 2.59600 0.00053 0.00010 -0.00036 -0.00026 2.59574 R81 2.77074 0.00154 -0.00067 0.00045 -0.00022 2.77052 R82 2.58463 -0.00062 0.00014 -0.00012 0.00002 2.58465 R83 2.83949 0.00004 -0.00058 0.00053 -0.00005 2.83943 R84 2.75942 -0.00061 0.00020 0.00005 0.00025 2.75967 R85 2.83371 0.00001 -0.00001 -0.00001 -0.00002 2.83369 R86 2.07010 -0.00001 -0.00002 -0.00005 -0.00007 2.07003 R87 2.07836 -0.00006 -0.00011 -0.00009 -0.00020 2.07816 R88 2.06289 0.00010 0.00013 0.00018 0.00031 2.06320 R89 2.92693 -0.00024 -0.00103 0.00099 -0.00004 2.92689 R90 2.06893 0.00001 -0.00003 0.00004 0.00001 2.06894 R91 2.07193 -0.00001 0.00004 0.00001 0.00005 2.07197 R92 2.93500 0.00059 0.00010 -0.00034 -0.00024 2.93477 R93 2.07585 -0.00002 -0.00020 0.00013 -0.00007 2.07578 R94 2.06784 -0.00003 -0.00018 0.00003 -0.00015 2.06769 R95 2.36139 0.00016 0.00018 -0.00008 0.00010 2.36149 R96 2.41783 -0.00026 -0.00008 0.00006 -0.00002 2.41781 R97 2.58958 -0.00014 -0.00024 0.00002 -0.00022 2.58935 R98 2.59035 -0.00015 0.00024 -0.00011 0.00013 2.59048 R99 2.73164 0.00026 -0.00008 0.00046 0.00038 2.73202 R100 2.60998 -0.00004 -0.00000 -0.00022 -0.00022 2.60976 R101 2.83944 -0.00004 0.00014 -0.00016 -0.00002 2.83942 R102 2.75679 -0.00056 -0.00001 0.00008 0.00008 2.75687 R103 2.82623 -0.00027 0.00017 0.00058 0.00074 2.82697 R104 2.07053 0.00001 -0.00011 -0.00001 -0.00012 2.07041 R105 2.07824 -0.00000 0.00006 -0.00003 0.00003 2.07827 R106 2.06743 -0.00001 0.00005 0.00000 0.00005 2.06748 R107 2.90111 -0.00001 0.00003 0.00012 0.00015 2.90126 R108 2.06420 0.00000 0.00002 0.00004 0.00006 2.06426 R109 2.06612 0.00002 -0.00001 0.00004 0.00003 2.06615 R110 2.06988 0.00002 -0.00001 -0.00004 -0.00005 2.06983 R111 2.07283 -0.00001 0.00009 -0.00007 0.00003 2.07285 R112 2.59748 -0.00015 -0.00023 0.00009 -0.00014 2.59734 R113 2.58134 0.00007 0.00009 0.00005 0.00014 2.58148 R114 2.73619 -0.00010 -0.00031 0.00026 -0.00005 2.73613 R115 2.60568 -0.00020 0.00015 -0.00005 0.00011 2.60579 R116 2.83967 -0.00002 0.00012 -0.00019 -0.00007 2.83960 R117 2.75698 0.00024 -0.00032 0.00013 -0.00018 2.75680 R118 2.83249 -0.00018 -0.00002 0.00012 0.00010 2.83259 R119 2.07602 0.00001 0.00007 -0.00011 -0.00004 2.07598 R120 2.07825 -0.00001 0.00004 -0.00001 0.00003 2.07828 R121 2.06583 0.00001 0.00006 0.00000 0.00006 2.06589 R122 2.90314 -0.00005 0.00029 -0.00022 0.00007 2.90321 R123 2.06252 -0.00002 -0.00004 0.00005 0.00000 2.06253 R124 2.06637 0.00001 -0.00003 0.00007 0.00003 2.06641 R125 2.07011 0.00000 -0.00001 -0.00000 -0.00001 2.07010 R126 2.07274 -0.00001 0.00011 -0.00011 -0.00000 2.07274 R127 2.58808 -0.00004 -0.00048 0.00053 0.00005 2.58813 R128 2.58872 0.00035 0.00032 -0.00035 -0.00003 2.58869 R129 2.75643 0.00004 -0.00002 -0.00015 -0.00017 2.75625 R130 2.58441 0.00016 0.00010 0.00007 0.00017 2.58458 R131 2.83472 -0.00004 0.00023 -0.00018 0.00005 2.83477 R132 2.77326 0.00010 -0.00012 0.00020 0.00008 2.77334 R133 2.83694 -0.00014 0.00033 0.00018 0.00051 2.83744 R134 2.07818 -0.00001 0.00008 -0.00006 0.00001 2.07819 R135 2.07721 -0.00000 -0.00002 -0.00002 -0.00004 2.07717 R136 2.06763 -0.00001 -0.00003 -0.00003 -0.00006 2.06757 R137 2.93227 -0.00003 -0.00064 0.00019 -0.00045 2.93182 R138 2.07566 -0.00001 -0.00010 0.00000 -0.00010 2.07556 R139 2.07533 -0.00002 0.00012 -0.00008 0.00004 2.07537 R140 2.97507 -0.00014 -0.00017 0.00029 0.00012 2.97519 R141 2.07447 0.00007 0.00044 0.00014 0.00058 2.07505 R142 2.07253 -0.00001 -0.00028 -0.00001 -0.00028 2.07224 R143 2.36611 -0.00010 0.00006 -0.00009 -0.00003 2.36609 R144 2.39165 0.00020 -0.00017 0.00013 -0.00005 2.39160 R145 2.33385 -0.00011 0.00053 -0.00020 0.00033 2.33418 R146 2.87266 0.00014 -0.00071 0.00028 -0.00042 2.87224 R147 2.06949 0.00006 -0.00019 -0.00001 -0.00020 2.06929 R148 2.06855 -0.00021 0.00038 -0.00001 0.00037 2.06892 R149 2.07899 -0.00023 0.00058 -0.00051 0.00007 2.07905 R150 1.91037 0.00007 0.00013 0.00016 0.00029 1.91066 R151 1.90645 0.00006 0.00027 0.00007 0.00034 1.90679 R152 2.31294 0.00001 0.00001 0.00012 0.00013 2.31307 R153 2.87844 -0.00000 -0.00001 -0.00007 -0.00008 2.87835 R154 2.06720 -0.00004 -0.00011 -0.00006 -0.00018 2.06702 R155 2.06807 0.00001 0.00004 0.00001 0.00004 2.06812 R156 2.06997 0.00003 0.00010 0.00004 0.00014 2.07011 R157 1.93343 -0.00005 0.00080 -0.00055 0.00025 1.93367 R158 1.90720 0.00003 -0.00000 -0.00003 -0.00003 1.90717 R159 2.32394 0.00005 -0.00007 0.00006 -0.00000 2.32394 R160 2.87029 -0.00006 -0.00029 0.00013 -0.00016 2.87013 R161 2.06886 0.00010 -0.00018 0.00026 0.00007 2.06893 R162 2.07309 -0.00005 -0.00004 -0.00015 -0.00019 2.07290 R163 2.06224 0.00004 -0.00011 0.00017 0.00006 2.06230 R164 1.92934 0.00004 0.00006 0.00016 0.00022 1.92956 R165 1.91461 0.00003 -0.00005 0.00011 0.00006 1.91467 A1 2.07404 0.00021 0.00097 -0.00059 0.00054 2.07458 A2 2.10554 0.00016 0.00031 0.00052 0.00098 2.10652 A3 2.10172 -0.00037 -0.00093 0.00019 -0.00058 2.10114 A4 1.91520 -0.00068 -0.00094 0.00136 0.00042 1.91562 A5 1.92593 0.00188 0.00029 -0.00072 -0.00043 1.92550 A6 1.98813 -0.00052 0.00151 -0.00192 -0.00041 1.98772 A7 1.92690 -0.00036 -0.00163 0.00153 -0.00010 1.92680 A8 1.82761 0.00043 0.00019 -0.00024 -0.00005 1.82756 A9 1.87752 -0.00086 0.00049 0.00010 0.00060 1.87812 A10 1.88455 0.00110 0.00017 -0.00022 -0.00005 1.88450 A11 1.89070 -0.00054 -0.00013 0.00047 0.00033 1.89103 A12 2.02176 -0.00086 -0.00041 0.00010 -0.00031 2.02145 A13 1.88259 -0.00013 0.00011 -0.00012 -0.00001 1.88258 A14 1.84686 -0.00009 -0.00002 -0.00005 -0.00006 1.84679 A15 1.93210 0.00060 0.00031 -0.00021 0.00010 1.93219 A16 1.92309 0.00064 -0.00071 0.00049 -0.00021 1.92288 A17 1.91701 0.00081 0.00104 -0.00072 0.00032 1.91733 A18 2.03337 -0.00277 0.00096 -0.00071 0.00024 2.03362 A19 1.87340 -0.00036 0.00037 -0.00032 0.00005 1.87345 A20 1.83597 0.00020 -0.00237 0.00222 -0.00015 1.83583 A21 1.87332 0.00160 0.00059 -0.00088 -0.00029 1.87303 A22 1.74704 0.00043 0.00051 -0.00072 -0.00021 1.74683 A23 1.90574 0.00206 0.00012 -0.00138 -0.00126 1.90448 A24 1.89476 -0.00084 0.00013 0.00124 0.00137 1.89614 A25 1.92476 0.00000 0.00001 -0.00025 -0.00024 1.92452 A26 1.86292 0.00000 -0.00032 0.00064 0.00032 1.86324 A27 1.93103 0.00000 -0.00005 0.00005 -0.00000 1.93103 A28 1.91443 -0.00002 -0.00001 -0.00012 -0.00012 1.91430 A29 1.92837 0.00001 0.00021 -0.00019 0.00002 1.92839 A30 1.90104 0.00001 0.00014 -0.00011 0.00003 1.90107 A31 2.12870 -0.00003 0.00023 0.00030 0.00053 2.12922 A32 2.00465 -0.00004 0.00033 -0.00068 -0.00035 2.00430 A33 2.14723 0.00007 -0.00084 0.00041 -0.00043 2.14679 A34 1.98720 0.00009 -0.00002 0.00088 0.00085 1.98805 A35 2.03337 -0.00003 0.00030 0.00010 0.00039 2.03376 A36 2.10083 -0.00005 0.00147 -0.00058 0.00088 2.10171 A37 1.93073 -0.00005 0.00010 -0.00055 -0.00045 1.93028 A38 1.90811 0.00014 -0.00069 0.00042 -0.00027 1.90783 A39 1.97318 0.00013 -0.00087 0.00124 0.00037 1.97355 A40 1.92191 0.00001 0.00010 0.00008 0.00018 1.92209 A41 1.84393 0.00001 0.00104 -0.00085 0.00019 1.84412 A42 1.88461 -0.00025 0.00039 -0.00038 0.00001 1.88462 A43 1.91033 0.00001 -0.00234 0.00189 -0.00044 1.90988 A44 1.91519 -0.00041 0.00212 -0.00183 0.00029 1.91547 A45 2.00339 0.00084 -0.00071 0.00056 -0.00016 2.00323 A46 1.88182 0.00006 -0.00035 0.00012 -0.00022 1.88160 A47 1.86675 -0.00023 -0.00008 0.00013 0.00005 1.86679 A48 1.88228 -0.00032 0.00137 -0.00087 0.00049 1.88277 A49 1.76160 -0.00089 0.00164 -0.00126 0.00038 1.76198 A50 2.08001 0.00009 0.00004 -0.00033 -0.00029 2.07972 A51 2.03069 -0.00008 -0.00009 0.00037 0.00028 2.03096 A52 2.16813 -0.00002 0.00017 -0.00010 0.00007 2.16820 A53 2.05480 -0.00015 0.00007 -0.00132 -0.00127 2.05353 A54 2.09661 -0.00001 0.00013 -0.00051 -0.00040 2.09622 A55 2.11254 0.00016 -0.00109 0.00096 -0.00015 2.11239 A56 1.91565 0.00020 -0.00056 0.00075 0.00019 1.91584 A57 1.93589 -0.00011 0.00071 -0.00115 -0.00043 1.93546 A58 1.95632 -0.00019 0.00005 0.00061 0.00066 1.95699 A59 1.92622 -0.00003 -0.00032 -0.00005 -0.00037 1.92585 A60 1.82730 -0.00002 0.00084 -0.00071 0.00013 1.82744 A61 1.89965 0.00015 -0.00075 0.00058 -0.00016 1.89948 A62 1.92357 -0.00006 -0.00007 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Maximum Force 0.002770 0.002500 NO RMS Force 0.000399 0.001667 YES Maximum Displacement 0.073980 0.010000 NO RMS Displacement 0.009021 0.006667 NO Predicted change in Energy=-4.294880D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 15:19:23 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.696016 -1.634587 2.367032 2 1 0 16.397082 -1.957784 1.652686 3 6 0 15.017100 -0.368694 2.159588 4 1 0 15.000552 0.200598 3.095902 5 6 0 15.720244 0.441015 1.050278 6 1 0 15.876581 -0.225261 0.191851 7 1 0 15.048812 1.246191 0.732793 8 6 0 17.100956 0.996079 1.403984 9 1 0 17.752076 0.192250 1.750794 10 1 0 17.565495 1.431051 0.514450 11 16 0 17.159285 2.272759 2.733727 12 6 0 16.081805 3.549228 1.998745 13 1 0 15.044972 3.203156 1.977367 14 1 0 16.161467 4.432824 2.635009 15 1 0 16.420576 3.806131 0.990837 16 6 0 13.532754 -0.513300 1.762537 17 8 0 12.739614 0.420466 1.856865 18 7 0 21.379502 10.693756 -0.014380 19 1 0 21.169750 10.613533 -1.004805 20 6 0 21.131797 9.468669 0.745040 21 1 0 20.144639 9.501165 1.217139 22 6 0 21.228203 8.253005 -0.201489 23 1 0 22.237991 8.197549 -0.621461 24 1 0 21.048537 7.331754 0.360528 25 16 0 20.063065 8.285929 -1.614292 26 6 0 22.134128 9.257622 1.892625 27 8 0 21.760785 8.682940 2.919078 28 7 0 21.351337 9.420162 6.139465 29 1 0 20.399415 9.380233 5.797939 30 6 0 21.795538 8.356936 7.024193 31 1 0 22.036315 8.771051 8.009421 32 6 0 20.720399 7.264225 7.151622 33 1 0 20.551643 6.785105 6.182479 34 1 0 21.079289 6.505732 7.852723 35 16 0 19.108921 7.951725 7.717859 36 6 0 23.108028 7.709549 6.540521 37 8 0 23.969990 7.347666 7.349213 38 7 0 23.216429 7.519891 5.202236 39 1 0 22.568730 7.982012 4.559795 40 6 0 24.444888 6.980263 4.628577 41 1 0 24.840440 6.265200 5.356287 42 6 0 24.203826 6.287064 3.273247 43 1 0 23.872829 7.034766 2.550227 44 1 0 25.176738 5.929642 2.909068 45 6 0 23.209543 5.169356 3.297582 46 7 0 23.527460 3.858430 3.627248 47 1 0 24.439841 3.506394 3.875540 48 6 0 22.396881 3.106807 3.529554 49 1 0 22.354966 2.044808 3.718926 50 7 0 21.375737 3.858877 3.164505 51 6 0 21.865365 5.139715 3.019102 52 1 0 21.221170 5.958603 2.739044 53 6 0 25.437145 8.157585 4.501209 54 8 0 25.599671 8.795975 3.457586 55 26 0 19.473415 3.179660 2.892923 56 6 0 20.404284 -0.024109 3.684393 57 6 0 20.169599 2.561135 -0.388898 58 6 0 18.500511 6.379345 2.087131 59 6 0 18.877285 3.820688 6.185226 60 7 0 20.164055 1.592760 1.856888 61 6 0 20.414790 0.333249 2.335646 62 6 0 20.727321 -0.594435 1.244242 63 6 0 20.736464 0.159495 0.103096 64 6 0 20.363140 1.514374 0.500048 65 6 0 20.984508 -0.281668 -1.308436 66 6 0 20.806206 -2.087847 1.389832 67 6 0 19.392443 -2.715169 1.471397 68 6 0 18.558732 -2.569459 0.169268 69 8 0 19.160323 -2.696313 -0.918672 70 8 0 17.304866 -2.361691 0.316383 71 7 0 19.328451 4.267516 1.167833 72 6 0 19.682714 3.837991 -0.084176 73 6 0 19.479096 4.882032 -1.063270 74 6 0 18.987464 5.971348 -0.371230 75 6 0 18.914215 5.566806 1.028515 76 6 0 19.764469 4.747035 -2.532289 77 6 0 18.593819 7.316699 -0.893721 78 6 0 17.519574 7.297006 -1.990394 79 7 0 18.767145 4.781210 3.937499 80 6 0 18.448655 6.019971 3.434348 81 6 0 18.076025 6.925409 4.500998 82 6 0 18.169000 6.201955 5.671211 83 6 0 18.614819 4.865556 5.292415 84 6 0 17.721036 8.371225 4.297125 85 6 0 17.912928 6.632186 7.084067 86 6 0 16.496945 7.166192 7.348812 87 7 0 19.627801 2.113926 4.598703 88 6 0 19.345445 2.553517 5.864711 89 6 0 19.609660 1.505936 6.844569 90 6 0 20.056737 0.416543 6.148904 91 6 0 20.049106 0.817832 4.737267 92 6 0 19.395874 1.650876 8.322263 93 6 0 20.476005 -0.928025 6.669373 94 6 0 19.514517 -2.099645 6.337933 95 6 0 20.070216 -3.129951 5.285120 96 8 0 19.299661 -4.085590 5.038744 97 8 0 21.211331 -2.885908 4.795223 98 1 0 19.965237 2.492534 8.742787 99 1 0 18.338523 1.827409 8.565292 100 1 0 19.704228 0.745359 8.853336 101 1 0 18.465710 8.870829 3.662539 102 1 0 16.746514 8.493985 3.802398 103 1 0 17.682996 8.914365 5.245114 104 1 0 20.639674 4.112231 -2.709512 105 1 0 18.925152 4.286826 -3.073815 106 1 0 19.967373 5.719186 -2.991341 107 1 0 20.044288 -0.464567 -1.839909 108 1 0 21.573064 0.462285 -1.864771 109 1 0 21.516591 -1.234876 -1.325868 110 1 0 19.281668 -2.666698 7.248970 111 1 0 18.550635 -1.729321 5.968759 112 1 0 16.272829 8.049225 6.744034 113 1 0 15.769922 6.387660 7.093201 114 1 0 16.365392 7.428534 8.405668 115 1 0 17.849501 6.740960 -2.872092 116 1 0 16.623410 6.803332 -1.599401 117 1 0 17.249352 8.313604 -2.301377 118 1 0 19.508591 -3.783939 1.696878 119 1 0 18.849714 -2.294880 2.323468 120 1 0 21.439538 -1.216142 6.227856 121 1 0 20.620866 -0.846850 7.754987 122 1 0 21.313431 -2.516297 0.519301 123 1 0 21.355518 -2.371421 2.295384 124 1 0 18.700309 4.005885 7.239537 125 1 0 18.196485 7.394562 1.852823 126 1 0 20.375584 2.350773 -1.433016 127 1 0 20.699685 -1.041209 3.944504 128 1 0 18.068564 5.780644 7.748820 129 1 0 18.222377 7.936958 -0.074848 130 6 0 15.466382 -2.365011 3.499697 131 8 0 14.647397 -2.017546 4.356574 132 6 0 16.275511 -3.647398 3.604379 133 1 0 15.648065 -4.417492 4.065185 134 1 0 16.622880 -3.983463 2.622018 135 1 0 17.167510 -3.526904 4.237017 136 7 0 13.201312 -1.716463 1.214187 137 1 0 13.856231 -2.481258 1.306109 138 1 0 12.223711 -1.912243 1.058911 139 6 0 21.166612 11.923876 0.560456 140 8 0 21.025312 12.074893 1.766882 141 6 0 21.142518 13.101227 -0.405607 142 1 0 21.809465 13.881514 -0.027744 143 1 0 21.438725 12.836222 -1.425287 144 1 0 20.129875 13.518423 -0.428544 145 7 0 23.409181 9.623654 1.649127 146 1 0 24.154266 9.410191 2.317209 147 1 0 23.625761 10.145440 0.812840 148 6 0 22.089170 10.560479 5.982017 149 8 0 23.215491 10.667802 6.463920 150 6 0 21.423363 11.657234 5.169244 151 1 0 21.319012 11.368920 4.118225 152 1 0 20.420849 11.879266 5.555149 153 1 0 22.039182 12.556277 5.228138 154 7 0 26.088750 8.445989 5.658973 155 1 0 25.669072 8.086842 6.517744 156 1 0 26.511049 9.365814 5.705503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332497 0.0150369 0.0135980 Leave Link 202 at Tue Apr 1 15:19:23 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18780.6392135080 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 15:19:23 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75294 LenP2D= 218854. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1301 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 15:19:27 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 15:19:27 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001510 0.006112 -0.000990 Rot= 1.000000 -0.000033 -0.000005 0.000070 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99113847871 Leave Link 401 at Tue Apr 1 15:19:38 2025, MaxMem= 4026531840 cpu: 188.7 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87822781772 DIIS: error= 8.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87822781772 IErMin= 1 ErrMin= 8.07D-04 ErrMax= 8.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-04 BMatP= 6.25D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.834 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=3.84D-03 OVMax= 5.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.48D-05 CP: 1.00D+00 E= -5072.87943427512 Delta-E= -0.001206457404 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87943427512 IErMin= 2 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 6.25D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.666D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.666D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=6.80D-04 DE=-1.21D-03 OVMax= 2.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.03D-06 CP: 1.00D+00 1.07D+00 E= -5072.87942427585 Delta-E= 0.000009999276 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87943427512 IErMin= 2 ErrMin= 1.01D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 1.12D-05 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 Coeff-Com: -0.542D-01 0.705D+00 0.349D+00 Coeff-En: 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.250D-01 0.665D+00 0.360D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=7.13D-04 DE= 1.00D-05 OVMax= 3.32D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.08D+00 3.00D-01 E= -5072.87944867638 Delta-E= -0.000024400539 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87944867638 IErMin= 4 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-01 0.299D+00 0.275D+00 0.452D+00 Coeff: -0.260D-01 0.299D+00 0.275D+00 0.452D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=2.30D-04 DE=-2.44D-05 OVMax= 1.48D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.09D+00 4.62D-01 4.47D-01 E= -5072.87945316180 Delta-E= -0.000004485417 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87945316180 IErMin= 5 ErrMin= 2.46D-05 ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-07 BMatP= 4.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.105D+00 0.151D+00 0.348D+00 0.407D+00 Coeff: -0.102D-01 0.105D+00 0.151D+00 0.348D+00 0.407D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=9.68D-05 DE=-4.49D-06 OVMax= 4.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.19D-07 CP: 1.00D+00 1.09D+00 4.43D-01 5.87D-01 5.62D-01 E= -5072.87945392049 Delta-E= -0.000000758686 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87945392049 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 8.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-02 0.320D-01 0.717D-01 0.195D+00 0.310D+00 0.396D+00 Coeff: -0.367D-02 0.320D-01 0.717D-01 0.195D+00 0.310D+00 0.396D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=8.64D-05 DE=-7.59D-07 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 1.09D+00 4.49D-01 6.02D-01 6.11D-01 CP: 5.93D-01 E= -5072.87945397031 Delta-E= -0.000000049822 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87945397031 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-03-0.145D-02 0.247D-01 0.868D-01 0.185D+00 0.398D+00 Coeff-Com: 0.308D+00 Coeff: -0.466D-03-0.145D-02 0.247D-01 0.868D-01 0.185D+00 0.398D+00 Coeff: 0.308D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=6.81D-05 DE=-4.98D-08 OVMax= 9.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.09D+00 4.55D-01 6.00D-01 6.40D-01 CP: 6.81D-01 5.24D-01 E= -5072.87945403554 Delta-E= -0.000000065233 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87945403554 IErMin= 8 ErrMin= 2.52D-06 ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.100D-01 0.478D-03 0.168D-01 0.641D-01 0.208D+00 Coeff-Com: 0.242D+00 0.478D+00 Coeff: 0.599D-03-0.100D-01 0.478D-03 0.168D-01 0.641D-01 0.208D+00 Coeff: 0.242D+00 0.478D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=3.00D-05 DE=-6.52D-08 OVMax= 3.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.88D-08 CP: 1.00D+00 1.09D+00 4.55D-01 6.07D-01 6.47D-01 CP: 7.56D-01 6.33D-01 8.69D-01 E= -5072.87945404838 Delta-E= -0.000000012842 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87945404838 IErMin= 9 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 8.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.624D-02-0.485D-02-0.757D-02 0.201D-02 0.457D-01 Coeff-Com: 0.879D-01 0.306D+00 0.576D+00 Coeff: 0.484D-03-0.624D-02-0.485D-02-0.757D-02 0.201D-02 0.457D-01 Coeff: 0.879D-01 0.306D+00 0.576D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=2.66D-05 DE=-1.28D-08 OVMax= 3.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.37D-08 CP: 1.00D+00 1.09D+00 4.55D-01 6.08D-01 6.62D-01 CP: 7.81D-01 7.27D-01 1.16D+00 1.09D+00 E= -5072.87945405283 Delta-E= -0.000000004446 Rises=F Damp=F DIIS: error= 9.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87945405283 IErMin=10 ErrMin= 9.49D-07 ErrMax= 9.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-04 0.788D-03-0.347D-02-0.134D-01-0.306D-01-0.720D-01 Coeff-Com: -0.598D-01-0.291D-01 0.391D+00 0.817D+00 Coeff: 0.366D-04 0.788D-03-0.347D-02-0.134D-01-0.306D-01-0.720D-01 Coeff: -0.598D-01-0.291D-01 0.391D+00 0.817D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.56D-08 MaxDP=3.49D-05 DE=-4.45D-09 OVMax= 4.69D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.09D+00 4.56D-01 6.10D-01 6.71D-01 CP: 8.33D-01 8.27D-01 1.45D+00 1.67D+00 1.06D+00 E= -5072.87945405738 Delta-E= -0.000000004551 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87945405738 IErMin=11 ErrMin= 5.46D-07 ErrMax= 5.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 5.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-03 0.466D-02-0.165D-03-0.747D-02-0.288D-01-0.925D-01 Coeff-Com: -0.106D+00-0.216D+00-0.270D-02 0.727D+00 0.723D+00 Coeff: -0.266D-03 0.466D-02-0.165D-03-0.747D-02-0.288D-01-0.925D-01 Coeff: -0.106D+00-0.216D+00-0.270D-02 0.727D+00 0.723D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.06D-08 MaxDP=3.38D-05 DE=-4.55D-09 OVMax= 4.51D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.09D+00 4.56D-01 6.13D-01 6.80D-01 CP: 8.71D-01 9.28D-01 1.75D+00 2.10D+00 1.72D+00 CP: 8.78D-01 E= -5072.87945405866 Delta-E= -0.000000001284 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87945405866 IErMin=12 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.328D-02 0.782D-03-0.195D-02-0.130D-01-0.488D-01 Coeff-Com: -0.617D-01-0.155D+00-0.115D+00 0.305D+00 0.550D+00 0.537D+00 Coeff: -0.210D-03 0.328D-02 0.782D-03-0.195D-02-0.130D-01-0.488D-01 Coeff: -0.617D-01-0.155D+00-0.115D+00 0.305D+00 0.550D+00 0.537D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=1.36D-05 DE=-1.28D-09 OVMax= 1.96D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.09D+00 4.56D-01 6.14D-01 6.83D-01 CP: 8.86D-01 9.64D-01 1.86D+00 2.32D+00 1.89D+00 CP: 1.26D+00 6.32D-01 E= -5072.87945405874 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87945405874 IErMin=13 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-04 0.110D-02 0.663D-03 0.858D-03-0.900D-03-0.884D-02 Coeff-Com: -0.144D-01-0.544D-01-0.923D-01 0.464D-02 0.210D+00 0.435D+00 Coeff-Com: 0.519D+00 Coeff: -0.816D-04 0.110D-02 0.663D-03 0.858D-03-0.900D-03-0.884D-02 Coeff: -0.144D-01-0.544D-01-0.923D-01 0.464D-02 0.210D+00 0.435D+00 Coeff: 0.519D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=5.99D-06 DE=-7.28D-11 OVMax= 8.66D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.55D-09 CP: 1.00D+00 1.09D+00 4.56D-01 6.14D-01 6.85D-01 CP: 8.92D-01 9.79D-01 1.91D+00 2.40D+00 2.00D+00 CP: 1.30D+00 9.24D-01 6.46D-01 E= -5072.87945405788 Delta-E= 0.000000000855 Rises=F Damp=F DIIS: error= 6.75D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.87945405874 IErMin=14 ErrMin= 6.75D-08 ErrMax= 6.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-12 BMatP= 4.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-06-0.122D-03 0.225D-03 0.104D-02 0.282D-02 0.687D-02 Coeff-Com: 0.665D-02 0.356D-02-0.334D-01-0.787D-01 0.118D-02 0.158D+00 Coeff-Com: 0.356D+00 0.576D+00 Coeff: -0.858D-06-0.122D-03 0.225D-03 0.104D-02 0.282D-02 0.687D-02 Coeff: 0.665D-02 0.356D-02-0.334D-01-0.787D-01 0.118D-02 0.158D+00 Coeff: 0.356D+00 0.576D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=2.36D-06 DE= 8.55D-10 OVMax= 3.58D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.69D-09 CP: 1.00D+00 1.09D+00 4.56D-01 6.14D-01 6.85D-01 CP: 8.94D-01 9.84D-01 1.92D+00 2.42D+00 2.03D+00 CP: 1.37D+00 9.56D-01 8.50D-01 8.60D-01 E= -5072.87945405900 Delta-E= -0.000000001117 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87945405900 IErMin=15 ErrMin= 3.44D-08 ErrMax= 3.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 8.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.220D-03 0.437D-04 0.489D-03 0.177D-02 0.519D-02 Coeff-Com: 0.599D-02 0.953D-02-0.657D-02-0.470D-01-0.289D-01 0.325D-01 Coeff-Com: 0.140D+00 0.346D+00 0.541D+00 Coeff: 0.102D-04-0.220D-03 0.437D-04 0.489D-03 0.177D-02 0.519D-02 Coeff: 0.599D-02 0.953D-02-0.657D-02-0.470D-01-0.289D-01 0.325D-01 Coeff: 0.140D+00 0.346D+00 0.541D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.08D-09 MaxDP=7.60D-07 DE=-1.12D-09 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -5072.87945406 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0158 KE= 4.994051018389D+03 PE=-4.954561508967D+04 EE= 2.069804540371D+04 Leave Link 502 at Tue Apr 1 15:25:28 2025, MaxMem= 4026531840 cpu: 6287.1 elap: 350.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 15:25:28 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75294 LenP2D= 218854. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 15:25:29 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 15:25:29 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 15:26:48 2025, MaxMem= 4026531840 cpu: 1425.0 elap: 79.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04267632D+01 5.85069550D-01-1.31194482D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000519815 -0.000374668 0.000579113 2 1 0.000033189 0.000396489 0.000551021 3 6 0.000422902 0.000371818 0.000225704 4 1 -0.000017630 -0.000047350 0.000013190 5 6 -0.000184350 0.000028744 -0.000371021 6 1 0.000029683 0.000101145 -0.000030401 7 1 -0.000011245 -0.000072724 0.000023656 8 6 0.000192129 -0.000273380 0.000235774 9 1 -0.000042446 -0.000019380 -0.000089861 10 1 0.000061067 -0.000003702 0.000030817 11 16 -0.000287473 -0.000000095 -0.000005341 12 6 0.000081197 0.000019728 -0.000171068 13 1 0.000021481 0.000034148 0.000019706 14 1 -0.000011073 -0.000008330 0.000014814 15 1 0.000001610 0.000004350 -0.000012236 16 6 0.000025525 0.000204069 -0.000004750 17 8 0.000129718 -0.000085602 0.000017727 18 7 -0.000086390 -0.000187091 -0.000091359 19 1 -0.000008450 0.000073435 0.000027832 20 6 -0.000062683 0.000211151 0.000066659 21 1 0.000048270 -0.000083906 0.000018679 22 6 0.000282525 0.000170433 -0.000146803 23 1 0.000046881 -0.000104091 0.000014694 24 1 -0.000081813 0.000043422 -0.000008803 25 16 -0.000044691 0.000061669 -0.000052989 26 6 0.000270936 0.000135127 0.000090326 27 8 -0.000125264 -0.000129582 0.000086761 28 7 0.000063455 -0.000140734 -0.000505845 29 1 -0.000137522 0.000056306 0.000283398 30 6 0.000058966 0.000062992 0.000253186 31 1 0.000039019 -0.000066820 0.000011566 32 6 0.000026934 -0.000041560 -0.000044979 33 1 -0.000010503 -0.000011149 0.000024618 34 1 -0.000007451 0.000005137 -0.000015230 35 16 0.000091034 0.000111438 -0.000005000 36 6 -0.000257029 0.000122083 -0.000184378 37 8 -0.000062691 -0.000113109 0.000212832 38 7 -0.000044405 0.000134783 -0.000023276 39 1 0.000130638 0.000004847 0.000005974 40 6 0.000060591 -0.000059721 -0.000085575 41 1 -0.000016483 -0.000019151 0.000016535 42 6 -0.000002396 0.000059300 -0.000003748 43 1 -0.000009259 -0.000038084 0.000044376 44 1 -0.000048411 -0.000001855 0.000018035 45 6 -0.000062580 0.000018553 0.000075329 46 7 -0.000022589 -0.000099160 -0.000080434 47 1 0.000006808 0.000020866 -0.000008612 48 6 0.000026223 0.000063210 -0.000012302 49 1 -0.000014884 0.000004532 0.000020787 50 7 0.000019274 -0.000098617 0.000084227 51 6 0.000081859 0.000043703 -0.000004094 52 1 -0.000005761 0.000015723 -0.000027120 53 6 -0.000181736 0.000306217 0.000146920 54 8 0.000175648 -0.000106459 -0.000040007 55 26 -0.000254627 0.000233252 -0.000182894 56 6 -0.000033100 -0.000081249 0.000079922 57 6 0.000002606 0.000011185 0.000155371 58 6 -0.000108340 0.000024057 0.000226976 59 6 -0.000046138 0.000008267 0.000112800 60 7 0.000087671 -0.000009093 0.000369530 61 6 -0.000096797 0.000266819 -0.000104522 62 6 -0.000138683 0.000027316 -0.000046863 63 6 0.000038798 0.000040101 0.000038728 64 6 0.000160695 -0.000187957 -0.000288967 65 6 -0.000141504 0.000146394 -0.000107475 66 6 0.000121183 -0.000138564 0.000001630 67 6 -0.000079041 0.000223409 -0.000283168 68 6 -0.000007933 -0.000188566 0.000147934 69 8 0.000196143 0.000093919 -0.000107417 70 8 0.000050789 -0.000214140 -0.000912696 71 7 0.000026667 0.000092268 0.000209944 72 6 0.000035065 -0.000120040 -0.000111493 73 6 -0.000052885 -0.000111295 0.000001651 74 6 0.000117909 0.000225579 -0.000000147 75 6 -0.000078787 -0.000044756 -0.000155235 76 6 -0.000065127 0.000013527 0.000008664 77 6 -0.000163912 -0.000367975 0.000195147 78 6 0.000101231 0.000056582 -0.000038314 79 7 0.000148931 -0.000017417 0.000182401 80 6 -0.000030317 -0.000000092 -0.000380770 81 6 -0.000056010 -0.000009798 0.000132131 82 6 0.000009676 0.000208259 0.000073099 83 6 0.000027442 -0.000107740 -0.000110290 84 6 0.000043044 0.000034390 -0.000011369 85 6 -0.000279980 -0.000268942 -0.000131927 86 6 0.000088599 0.000050354 -0.000018809 87 7 -0.000117633 -0.000147873 -0.000007973 88 6 0.000050715 0.000118575 -0.000123133 89 6 0.000071295 0.000038376 0.000061656 90 6 -0.000022299 -0.000033161 0.000080892 91 6 0.000020432 -0.000024873 0.000038589 92 6 -0.000010814 -0.000012048 -0.000025002 93 6 0.000065138 0.000077768 -0.000120693 94 6 0.000347619 -0.000516571 0.000611558 95 6 -0.000920466 0.000692465 -0.001297814 96 8 0.000186071 -0.000191270 0.000616405 97 8 0.000468877 -0.000097868 0.000491065 98 1 0.000000189 -0.000008295 -0.000010762 99 1 -0.000003298 -0.000003423 -0.000005633 100 1 -0.000000360 0.000003864 0.000000554 101 1 0.000006582 -0.000029799 -0.000007153 102 1 0.000009463 0.000012951 0.000006106 103 1 -0.000011016 -0.000011895 0.000027682 104 1 0.000023134 0.000001421 0.000010764 105 1 0.000016037 -0.000013428 -0.000002351 106 1 -0.000014499 0.000008206 0.000013790 107 1 -0.000021131 -0.000128795 0.000096895 108 1 -0.000021651 -0.000066659 0.000017801 109 1 0.000218816 -0.000021297 -0.000016486 110 1 -0.000181954 0.000057650 0.000027040 111 1 0.000053763 -0.000037108 -0.000155918 112 1 -0.000006849 0.000003986 0.000004551 113 1 -0.000004476 -0.000004890 0.000008843 114 1 0.000017325 -0.000010036 -0.000009030 115 1 -0.000002037 -0.000007456 -0.000010370 116 1 -0.000031793 0.000001731 -0.000001437 117 1 0.000003211 -0.000006257 0.000017928 118 1 0.000062497 -0.000005247 -0.000095751 119 1 -0.000042516 0.000081257 -0.000068563 120 1 -0.000008038 0.000086820 -0.000079616 121 1 0.000006610 -0.000080169 -0.000016065 122 1 0.000021029 0.000014408 -0.000036064 123 1 -0.000016617 -0.000034985 -0.000051215 124 1 0.000032918 -0.000018360 -0.000019323 125 1 0.000052806 0.000003058 -0.000021913 126 1 -0.000018448 -0.000006492 -0.000005310 127 1 0.000012750 0.000000488 0.000050927 128 1 -0.000050079 0.000028119 0.000000239 129 1 0.000045438 0.000012827 -0.000001600 130 6 0.000157591 0.000486230 0.000342923 131 8 0.000118364 -0.000119462 -0.000057912 132 6 0.000132469 -0.000166920 -0.000568942 133 1 -0.000012114 -0.000083890 0.000072147 134 1 -0.000091498 -0.000094255 0.000261406 135 1 -0.000310340 -0.000009895 0.000089628 136 7 -0.000049405 -0.000122821 -0.000184721 137 1 0.000011346 -0.000052166 0.000049745 138 1 -0.000054639 -0.000044690 0.000053238 139 6 0.000056315 0.000074732 0.000195095 140 8 0.000060287 0.000001138 0.000001296 141 6 0.000032283 0.000011148 -0.000018834 142 1 -0.000043268 -0.000029392 0.000027945 143 1 0.000012852 -0.000003607 -0.000002052 144 1 -0.000040726 -0.000004066 -0.000063086 145 7 -0.000177160 -0.000099960 0.000031986 146 1 -0.000122950 0.000037797 0.000024454 147 1 0.000019336 -0.000023063 -0.000053609 148 6 0.000087200 -0.000045683 -0.000096367 149 8 0.000055922 0.000060700 -0.000049556 150 6 -0.000197153 -0.000045061 0.000290750 151 1 0.000141791 -0.000104117 -0.000163676 152 1 0.000029243 0.000015709 -0.000141145 153 1 0.000002131 0.000073267 0.000003892 154 7 0.000154712 0.000032555 -0.000246549 155 1 0.000052139 -0.000070647 0.000058342 156 1 0.000004724 0.000013552 0.000016893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297814 RMS 0.000165779 Leave Link 716 at Tue Apr 1 15:26:48 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002846984 RMS 0.000402117 Search for a local minimum. Step number 28 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40212D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -3.64D-05 DEPred=-4.29D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.3784D-01 5.2642D-01 Trust test= 8.48D-01 RLast= 1.75D-01 DXMaxT set to 2.38D-01 ITU= 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 ITU= -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00047 0.00221 0.00231 0.00240 0.00247 Eigenvalues --- 0.00259 0.00268 0.00272 0.00276 0.00295 Eigenvalues --- 0.00306 0.00323 0.00347 0.00396 0.00436 Eigenvalues --- 0.00471 0.00495 0.00535 0.00567 0.00660 Eigenvalues --- 0.00712 0.00756 0.00767 0.00774 0.00782 Eigenvalues --- 0.00803 0.00872 0.00914 0.00955 0.01003 Eigenvalues --- 0.01046 0.01080 0.01096 0.01130 0.01151 Eigenvalues --- 0.01205 0.01243 0.01260 0.01326 0.01329 Eigenvalues --- 0.01362 0.01374 0.01379 0.01405 0.01423 Eigenvalues --- 0.01461 0.01472 0.01501 0.01536 0.01569 Eigenvalues --- 0.01578 0.01595 0.01624 0.01641 0.01670 Eigenvalues --- 0.01699 0.01751 0.01779 0.01833 0.01899 Eigenvalues --- 0.01918 0.01922 0.01943 0.01965 0.01972 Eigenvalues --- 0.01988 0.01994 0.02014 0.02039 0.02059 Eigenvalues --- 0.02070 0.02111 0.02123 0.02141 0.02156 Eigenvalues --- 0.02160 0.02191 0.02221 0.02239 0.02264 Eigenvalues --- 0.02315 0.02384 0.02406 0.02491 0.02497 Eigenvalues --- 0.02609 0.02708 0.02822 0.02979 0.03023 Eigenvalues --- 0.03311 0.03336 0.03454 0.03563 0.03690 Eigenvalues --- 0.03830 0.03964 0.04163 0.04241 0.04258 Eigenvalues --- 0.04320 0.04377 0.04422 0.04602 0.04672 Eigenvalues --- 0.04735 0.04786 0.04914 0.04952 0.05018 Eigenvalues --- 0.05089 0.05141 0.05180 0.05278 0.05334 Eigenvalues --- 0.05350 0.05356 0.05366 0.05434 0.05578 Eigenvalues --- 0.05644 0.05666 0.05675 0.05675 0.05781 Eigenvalues --- 0.05825 0.05939 0.05992 0.06130 0.06212 Eigenvalues --- 0.06404 0.06430 0.06719 0.06752 0.06829 Eigenvalues --- 0.06874 0.06965 0.07022 0.07042 0.07064 Eigenvalues --- 0.07071 0.07076 0.07098 0.07177 0.07183 Eigenvalues --- 0.07219 0.07251 0.07328 0.07357 0.07363 Eigenvalues --- 0.07411 0.07522 0.07533 0.07945 0.08045 Eigenvalues --- 0.08533 0.08803 0.08997 0.09025 0.09521 Eigenvalues --- 0.09591 0.09709 0.09764 0.09881 0.09974 Eigenvalues --- 0.10319 0.10919 0.11215 0.11523 0.11663 Eigenvalues --- 0.11893 0.12209 0.12545 0.12913 0.13063 Eigenvalues --- 0.13135 0.13233 0.13358 0.13459 0.13602 Eigenvalues --- 0.13779 0.14104 0.14363 0.14739 0.15268 Eigenvalues --- 0.15411 0.15738 0.15810 0.15893 0.15917 Eigenvalues --- 0.15941 0.15982 0.15986 0.15991 0.15993 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16010 0.16014 0.16024 0.16028 0.16041 Eigenvalues --- 0.16069 0.16093 0.16109 0.16152 0.16242 Eigenvalues --- 0.16304 0.16380 0.16745 0.17198 0.17443 Eigenvalues --- 0.17500 0.17658 0.17963 0.18417 0.18745 Eigenvalues --- 0.18878 0.19083 0.19369 0.19408 0.19793 Eigenvalues --- 0.19921 0.20005 0.20377 0.20711 0.21164 Eigenvalues --- 0.21205 0.21626 0.22148 0.22330 0.22477 Eigenvalues --- 0.22581 0.22693 0.22862 0.22908 0.23003 Eigenvalues --- 0.23386 0.23554 0.23666 0.23711 0.23724 Eigenvalues --- 0.23766 0.23807 0.23903 0.24037 0.24163 Eigenvalues --- 0.24243 0.24460 0.24648 0.24682 0.24792 Eigenvalues --- 0.24802 0.24856 0.24860 0.24887 0.24916 Eigenvalues --- 0.24937 0.24943 0.24954 0.24962 0.24966 Eigenvalues --- 0.24984 0.24987 0.24992 0.24995 0.24997 Eigenvalues --- 0.25000 0.25017 0.25036 0.25162 0.25210 Eigenvalues --- 0.25487 0.25872 0.26621 0.26924 0.27144 Eigenvalues --- 0.27492 0.27876 0.28094 0.28165 0.28221 Eigenvalues --- 0.28352 0.28419 0.28622 0.28669 0.28727 Eigenvalues --- 0.29170 0.29451 0.29553 0.30004 0.30548 Eigenvalues --- 0.30719 0.31048 0.31230 0.31380 0.31634 Eigenvalues --- 0.31756 0.31990 0.32362 0.32423 0.32465 Eigenvalues --- 0.32521 0.32623 0.32658 0.33362 0.33653 Eigenvalues --- 0.33847 0.33867 0.33888 0.33895 0.33927 Eigenvalues --- 0.33939 0.33953 0.33959 0.33962 0.33971 Eigenvalues --- 0.33981 0.33984 0.33991 0.34061 0.34126 Eigenvalues --- 0.34141 0.34152 0.34173 0.34175 0.34210 Eigenvalues --- 0.34226 0.34239 0.34247 0.34265 0.34273 Eigenvalues --- 0.34305 0.34323 0.34325 0.34335 0.34349 Eigenvalues --- 0.34354 0.34368 0.34373 0.34376 0.34408 Eigenvalues --- 0.34415 0.34423 0.34425 0.34437 0.34449 Eigenvalues --- 0.34454 0.34476 0.34486 0.34520 0.34533 Eigenvalues --- 0.34565 0.34602 0.34609 0.34628 0.34649 Eigenvalues --- 0.34668 0.34680 0.34704 0.34739 0.34752 Eigenvalues --- 0.34973 0.35301 0.35464 0.35550 0.35589 Eigenvalues --- 0.35629 0.36127 0.36190 0.36319 0.36506 Eigenvalues --- 0.37318 0.37369 0.37624 0.37697 0.37879 Eigenvalues --- 0.38720 0.38901 0.39325 0.39522 0.39808 Eigenvalues --- 0.41229 0.41728 0.41805 0.42416 0.43584 Eigenvalues --- 0.43870 0.44381 0.44674 0.44890 0.45248 Eigenvalues --- 0.45372 0.45479 0.45626 0.45925 0.45968 Eigenvalues --- 0.45997 0.46063 0.46092 0.46831 0.47622 Eigenvalues --- 0.48303 0.48367 0.48599 0.48794 0.49018 Eigenvalues --- 0.49066 0.49347 0.49996 0.51131 0.51311 Eigenvalues --- 0.51918 0.52058 0.52449 0.52796 0.53137 Eigenvalues --- 0.53960 0.54488 0.58233 0.58541 0.62580 Eigenvalues --- 0.70665 0.72458 0.77201 0.82579 0.82854 Eigenvalues --- 0.85066 0.88411 0.89733 0.90972 0.91249 Eigenvalues --- 0.91648 0.92309 0.93018 1.39547 1.52108 Eigenvalues --- 4.74821 28.88311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.98327037D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -3.64D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7535537173D-02 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 5.48D-05 Info= 0 Equed=N FErr= 4.87D-13 BErr= 7.02D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.70236 -0.48135 -0.01890 -0.09664 -0.06038 RFO-DIIS coefs: -0.09538 -0.08028 -0.00541 0.13598 Iteration 1 RMS(Cart)= 0.00915810 RMS(Int)= 0.00006947 Iteration 2 RMS(Cart)= 0.00007762 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001504 ITry= 1 IFail=0 DXMaxC= 6.80D-02 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98758 -0.00047 -0.00020 -0.00004 -0.00024 1.98734 R2 2.74267 -0.00008 0.00027 -0.00015 0.00012 2.74280 R3 2.58360 0.00011 -0.00004 -0.00004 -0.00007 2.58352 R4 2.07100 -0.00001 -0.00012 0.00004 -0.00008 2.07092 R5 2.91570 0.00091 -0.00008 -0.00014 -0.00022 2.91548 R6 2.91646 -0.00003 -0.00006 -0.00005 -0.00011 2.91635 R7 2.07463 -0.00003 -0.00016 0.00009 -0.00007 2.07455 R8 2.07003 -0.00005 0.00034 -0.00023 0.00011 2.07014 R9 2.89046 -0.00018 0.00021 -0.00007 0.00014 2.89060 R10 2.06177 -0.00004 0.00006 -0.00009 -0.00003 2.06174 R11 2.06687 -0.00000 0.00000 0.00004 0.00004 2.06691 R12 3.48527 -0.00091 -0.00017 0.00025 0.00007 3.48534 R13 3.44870 0.00004 -0.00019 0.00013 -0.00005 3.44865 R14 4.70652 0.00007 -0.00143 -0.00065 -0.00208 4.70444 R15 2.06599 -0.00003 0.00006 -0.00009 -0.00002 2.06597 R16 2.06311 0.00000 -0.00012 0.00007 -0.00005 2.06305 R17 2.06719 0.00001 -0.00010 0.00009 -0.00002 2.06718 R18 2.32205 -0.00015 -0.00039 0.00000 -0.00039 2.32166 R19 2.57596 0.00025 0.00140 0.00015 0.00155 2.57750 R20 1.91914 -0.00003 -0.00018 -0.00001 -0.00019 1.91895 R21 2.76373 -0.00010 0.00003 -0.00000 0.00003 2.76376 R22 2.59722 0.00009 -0.00041 0.00003 -0.00037 2.59685 R23 2.06872 -0.00004 0.00013 -0.00014 -0.00001 2.06872 R24 2.91720 0.00021 -0.00006 -0.00014 -0.00020 2.91700 R25 2.90684 0.00006 0.00039 -0.00016 0.00023 2.90707 R26 2.06934 0.00004 -0.00011 0.00013 0.00002 2.06936 R27 2.06737 -0.00003 0.00006 -0.00006 0.00000 2.06737 R28 3.46116 0.00021 0.00038 -0.00016 0.00022 3.46138 R29 3.59412 0.00005 -0.00160 0.00022 -0.00138 3.59274 R30 2.33230 0.00017 0.00014 -0.00015 -0.00001 2.33230 R31 2.54870 -0.00029 -0.00013 0.00001 -0.00012 2.54858 R32 1.91263 0.00003 0.00002 0.00006 0.00008 1.91271 R33 2.74532 0.00012 0.00001 0.00012 0.00013 2.74545 R34 2.58382 0.00004 0.00007 -0.00001 0.00006 2.58388 R35 2.07021 -0.00001 0.00023 -0.00004 0.00019 2.07040 R36 2.90685 0.00016 -0.00034 0.00033 -0.00002 2.90684 R37 2.91268 -0.00016 -0.00055 -0.00007 -0.00063 2.91205 R38 2.06774 -0.00002 -0.00003 -0.00003 -0.00006 2.06767 R39 2.06634 -0.00002 -0.00002 -0.00002 -0.00004 2.06630 R40 3.47943 0.00011 0.00013 0.00013 0.00026 3.47969 R41 3.57217 0.00019 -0.00014 0.00034 0.00020 3.57236 R42 2.33587 0.00013 0.00009 0.00002 0.00011 2.33598 R43 2.56246 0.00002 -0.00011 0.00009 -0.00002 2.56244 R44 1.93252 -0.00008 0.00019 -0.00016 0.00003 1.93255 R45 2.75757 0.00011 -0.00003 0.00003 -0.00001 2.75757 R46 2.06779 0.00002 -0.00000 0.00001 0.00001 2.06780 R47 2.91260 -0.00010 0.00006 0.00000 0.00006 2.91266 R48 2.91954 0.00027 -0.00001 0.00026 0.00025 2.91979 R49 2.06264 -0.00005 0.00014 -0.00015 -0.00001 2.06263 R50 2.07606 -0.00005 0.00002 -0.00004 -0.00002 2.07604 R51 2.82731 0.00002 0.00001 0.00000 0.00001 2.82732 R52 2.62412 0.00004 0.00004 0.00004 0.00007 2.62419 R53 2.59467 -0.00008 0.00001 -0.00006 -0.00005 2.59462 R54 1.90667 -0.00000 0.00002 -0.00002 -0.00000 1.90667 R55 2.57217 -0.00001 -0.00012 0.00005 -0.00007 2.57210 R56 2.04008 -0.00000 0.00002 -0.00001 0.00001 2.04010 R57 2.49387 -0.00002 -0.00000 -0.00004 -0.00005 2.49382 R58 2.60578 0.00003 0.00019 -0.00006 0.00013 2.60591 R59 3.85148 0.00003 0.00035 -0.00018 0.00018 3.85166 R60 2.03880 0.00002 -0.00000 0.00003 0.00002 2.03882 R61 2.33219 0.00000 -0.00003 -0.00004 -0.00007 2.33212 R62 2.56904 -0.00005 0.00010 0.00007 0.00017 2.56921 R63 3.81172 0.00048 -0.00021 0.00021 0.00000 3.81173 R64 3.86373 0.00005 0.00007 -0.00028 -0.00021 3.86352 R65 3.85195 -0.00005 -0.00013 0.00009 -0.00004 3.85191 R66 3.81206 -0.00025 0.00011 0.00015 0.00026 3.81231 R67 2.63678 0.00070 -0.00026 0.00030 0.00004 2.63683 R68 2.63450 0.00090 -0.00011 0.00003 -0.00008 2.63441 R69 2.06094 0.00002 0.00007 -0.00007 0.00000 2.06094 R70 2.62079 -0.00024 0.00031 -0.00028 0.00003 2.62082 R71 2.64580 -0.00044 -0.00012 0.00007 -0.00004 2.64576 R72 2.05004 0.00000 -0.00010 0.00003 -0.00007 2.04997 R73 2.64024 -0.00024 0.00009 -0.00020 -0.00012 2.64012 R74 2.63672 -0.00057 0.00009 -0.00003 0.00006 2.63677 R75 2.05102 -0.00001 -0.00003 0.00003 0.00000 2.05103 R76 2.64410 0.00017 -0.00001 0.00000 -0.00001 2.64409 R77 2.62368 0.00018 -0.00007 0.00008 0.00001 2.62368 R78 2.05032 -0.00003 0.00001 -0.00003 -0.00002 2.05030 R79 2.58999 0.00001 -0.00005 0.00007 0.00002 2.59001 R80 2.59574 0.00060 -0.00013 0.00020 0.00007 2.59581 R81 2.77052 0.00160 -0.00045 0.00044 -0.00001 2.77051 R82 2.58465 -0.00065 0.00004 -0.00009 -0.00005 2.58460 R83 2.83943 0.00005 -0.00030 0.00034 0.00004 2.83947 R84 2.75967 -0.00066 0.00028 -0.00022 0.00006 2.75973 R85 2.83369 0.00004 -0.00003 0.00008 0.00005 2.83374 R86 2.07003 -0.00001 -0.00003 -0.00004 -0.00007 2.06996 R87 2.07816 -0.00007 -0.00021 -0.00004 -0.00024 2.07792 R88 2.06320 0.00013 0.00027 0.00014 0.00041 2.06360 R89 2.92689 -0.00023 -0.00052 0.00056 0.00004 2.92693 R90 2.06894 0.00003 -0.00003 0.00007 0.00005 2.06899 R91 2.07197 -0.00004 0.00004 -0.00005 -0.00001 2.07196 R92 2.93477 0.00058 -0.00026 -0.00004 -0.00030 2.93447 R93 2.07578 -0.00001 -0.00012 0.00010 -0.00001 2.07576 R94 2.06769 -0.00000 -0.00017 0.00010 -0.00007 2.06762 R95 2.36149 0.00018 0.00014 0.00001 0.00014 2.36163 R96 2.41781 -0.00019 -0.00015 0.00021 0.00006 2.41787 R97 2.58935 -0.00011 -0.00026 0.00004 -0.00021 2.58914 R98 2.59048 -0.00006 0.00017 0.00005 0.00022 2.59070 R99 2.73202 0.00017 0.00026 0.00000 0.00026 2.73227 R100 2.60976 0.00002 -0.00019 0.00004 -0.00014 2.60961 R101 2.83942 -0.00004 0.00001 -0.00007 -0.00006 2.83936 R102 2.75687 -0.00051 0.00018 -0.00025 -0.00008 2.75679 R103 2.82697 -0.00024 0.00062 -0.00023 0.00038 2.82736 R104 2.07041 0.00002 -0.00009 0.00002 -0.00007 2.07034 R105 2.07827 -0.00001 0.00002 -0.00000 0.00001 2.07828 R106 2.06748 -0.00000 0.00001 0.00004 0.00005 2.06753 R107 2.90126 -0.00003 0.00012 -0.00004 0.00008 2.90133 R108 2.06426 -0.00001 0.00002 0.00002 0.00004 2.06430 R109 2.06615 0.00001 0.00000 0.00003 0.00003 2.06618 R110 2.06983 0.00002 -0.00002 0.00001 -0.00002 2.06982 R111 2.07285 -0.00001 0.00004 -0.00002 0.00002 2.07287 R112 2.59734 -0.00008 -0.00018 0.00008 -0.00010 2.59724 R113 2.58148 0.00000 0.00009 0.00007 0.00016 2.58163 R114 2.73613 -0.00015 -0.00002 -0.00004 -0.00006 2.73607 R115 2.60579 -0.00024 0.00006 -0.00000 0.00006 2.60585 R116 2.83960 -0.00001 -0.00003 -0.00003 -0.00006 2.83954 R117 2.75680 0.00024 -0.00017 0.00011 -0.00006 2.75675 R118 2.83259 -0.00028 0.00004 -0.00016 -0.00011 2.83248 R119 2.07598 -0.00001 0.00003 -0.00006 -0.00003 2.07595 R120 2.07828 -0.00001 0.00001 0.00000 0.00001 2.07830 R121 2.06589 0.00002 0.00001 0.00005 0.00006 2.06595 R122 2.90321 -0.00008 0.00014 -0.00018 -0.00004 2.90317 R123 2.06253 -0.00003 -0.00001 -0.00003 -0.00004 2.06249 R124 2.06641 0.00000 0.00001 0.00001 0.00002 2.06643 R125 2.07010 0.00000 -0.00000 -0.00000 -0.00000 2.07010 R126 2.07274 -0.00001 0.00002 -0.00003 -0.00001 2.07273 R127 2.58813 -0.00012 -0.00003 -0.00011 -0.00015 2.58798 R128 2.58869 0.00050 0.00001 0.00017 0.00017 2.58886 R129 2.75625 -0.00002 -0.00006 0.00006 -0.00001 2.75625 R130 2.58458 0.00014 0.00010 0.00001 0.00011 2.58469 R131 2.83477 -0.00004 0.00010 -0.00011 -0.00001 2.83477 R132 2.77334 0.00027 0.00005 -0.00006 -0.00001 2.77333 R133 2.83744 0.00004 0.00022 0.00011 0.00033 2.83778 R134 2.07819 -0.00001 0.00003 -0.00002 0.00001 2.07820 R135 2.07717 0.00000 -0.00004 0.00002 -0.00002 2.07715 R136 2.06757 -0.00000 -0.00005 0.00001 -0.00004 2.06753 R137 2.93182 0.00004 -0.00042 0.00004 -0.00039 2.93143 R138 2.07556 0.00000 -0.00018 0.00007 -0.00011 2.07545 R139 2.07537 -0.00002 0.00007 -0.00004 0.00003 2.07540 R140 2.97519 -0.00023 0.00009 -0.00058 -0.00049 2.97471 R141 2.07505 0.00003 0.00050 -0.00004 0.00046 2.07551 R142 2.07224 -0.00001 -0.00019 0.00004 -0.00014 2.07210 R143 2.36609 -0.00009 -0.00008 0.00007 -0.00002 2.36607 R144 2.39160 0.00021 -0.00003 0.00026 0.00022 2.39183 R145 2.33418 -0.00015 0.00028 -0.00014 0.00013 2.33431 R146 2.87224 0.00014 -0.00050 0.00030 -0.00020 2.87204 R147 2.06929 0.00010 -0.00000 0.00009 0.00008 2.06937 R148 2.06892 -0.00023 0.00033 -0.00014 0.00019 2.06910 R149 2.07905 -0.00020 0.00002 -0.00017 -0.00014 2.07891 R150 1.91066 0.00005 0.00026 0.00002 0.00028 1.91094 R151 1.90679 0.00005 0.00032 0.00001 0.00033 1.90713 R152 2.31307 -0.00001 0.00008 0.00000 0.00008 2.31315 R153 2.87835 0.00002 -0.00006 0.00003 -0.00003 2.87833 R154 2.06702 -0.00004 -0.00016 -0.00003 -0.00019 2.06684 R155 2.06812 0.00001 0.00004 0.00000 0.00005 2.06816 R156 2.07011 0.00004 0.00012 0.00003 0.00016 2.07027 R157 1.93367 -0.00008 0.00050 -0.00040 0.00010 1.93377 R158 1.90717 0.00004 -0.00000 -0.00000 -0.00000 1.90716 R159 2.32394 0.00004 -0.00002 0.00008 0.00006 2.32400 R160 2.87013 -0.00003 -0.00031 0.00003 -0.00028 2.86985 R161 2.06893 0.00017 -0.00008 0.00019 0.00011 2.06904 R162 2.07290 -0.00007 -0.00014 -0.00010 -0.00024 2.07266 R163 2.06230 0.00006 0.00001 0.00012 0.00013 2.06243 R164 1.92956 0.00005 0.00022 -0.00003 0.00019 1.92975 R165 1.91467 0.00001 0.00004 0.00003 0.00007 1.91475 A1 2.07458 0.00016 0.00047 -0.00075 -0.00007 2.07451 A2 2.10652 0.00019 0.00014 0.00042 0.00077 2.10729 A3 2.10114 -0.00035 -0.00082 0.00021 -0.00039 2.10075 A4 1.91562 -0.00068 -0.00057 0.00054 -0.00004 1.91558 A5 1.92550 0.00188 0.00012 -0.00039 -0.00027 1.92523 A6 1.98772 -0.00046 0.00015 -0.00026 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-0.00893 0.00630 -0.00263 -0.37967 D438 1.71790 0.00027 -0.01037 0.00727 -0.00310 1.71479 D439 0.62471 -0.00015 0.00100 -0.00205 -0.00105 0.62366 D440 2.74341 -0.00013 -0.00143 -0.00132 -0.00274 2.74066 D441 -1.44485 0.00006 -0.00287 -0.00035 -0.00321 -1.44806 D442 -2.26972 -0.00003 -0.01305 -0.00234 -0.01540 -2.28511 D443 -0.14224 -0.00004 -0.01239 -0.00247 -0.01486 -0.15710 D444 1.97593 -0.00005 -0.01335 -0.00242 -0.01577 1.96016 D445 0.85344 -0.00002 -0.01286 -0.00212 -0.01498 0.83846 D446 2.98092 -0.00003 -0.01220 -0.00225 -0.01444 2.96648 D447 -1.18409 -0.00004 -0.01316 -0.00220 -0.01536 -1.19945 D448 -1.18509 -0.00008 -0.03546 -0.00321 -0.03867 -1.22376 D449 0.90987 -0.00006 -0.03492 -0.00365 -0.03857 0.87129 D450 3.00662 0.00003 -0.03260 -0.00341 -0.03601 2.97061 D451 1.94721 -0.00014 -0.03845 -0.00289 -0.04134 1.90587 D452 -2.24102 -0.00012 -0.03790 -0.00333 -0.04124 -2.28226 D453 -0.14427 -0.00003 -0.03558 -0.00309 -0.03868 -0.18295 Item Value Threshold Converged? Maximum Force 0.002847 0.002500 NO RMS Force 0.000402 0.001667 YES Maximum Displacement 0.068015 0.010000 NO RMS Displacement 0.009152 0.006667 NO Predicted change in Energy=-3.601198D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 15:26:48 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.699419 -1.631231 2.375241 2 1 0 16.398357 -1.955597 1.659525 3 6 0 15.018438 -0.366588 2.166486 4 1 0 15.003707 0.204919 3.101430 5 6 0 15.718295 0.441131 1.053815 6 1 0 15.873605 -0.226595 0.196378 7 1 0 15.045426 1.245096 0.736104 8 6 0 17.099089 0.998214 1.404342 9 1 0 17.751761 0.195358 1.750436 10 1 0 17.561573 1.433419 0.513828 11 16 0 17.158000 2.275449 2.733579 12 6 0 16.080471 3.551508 1.998030 13 1 0 15.043597 3.205529 1.977736 14 1 0 16.160486 4.435677 2.633402 15 1 0 16.418667 3.807403 0.989682 16 6 0 13.533217 -0.514044 1.773998 17 8 0 12.736723 0.415510 1.878468 18 7 0 21.393672 10.694849 -0.020360 19 1 0 21.185900 10.613321 -1.010991 20 6 0 21.140682 9.472652 0.741999 21 1 0 20.153841 9.510794 1.214330 22 6 0 21.231043 8.254595 -0.201878 23 1 0 22.240036 8.194075 -0.623091 24 1 0 21.048924 7.335493 0.362862 25 16 0 20.063321 8.287688 -1.612692 26 6 0 22.142405 9.258784 1.889759 27 8 0 21.767324 8.684190 2.915624 28 7 0 21.341145 9.414177 6.138940 29 1 0 20.384493 9.377244 5.810415 30 6 0 21.788570 8.354094 7.025926 31 1 0 22.029590 8.770330 8.010315 32 6 0 20.715441 7.259788 7.156472 33 1 0 20.547035 6.778199 6.188530 34 1 0 21.075537 6.503632 7.859443 35 16 0 19.102972 7.946400 7.721414 36 6 0 23.101271 7.707892 6.542305 37 8 0 23.962945 7.346554 7.351636 38 7 0 23.211109 7.519776 5.203932 39 1 0 22.565032 7.983909 4.561283 40 6 0 24.440282 6.980602 4.631383 41 1 0 24.834238 6.264432 5.358877 42 6 0 24.200974 6.288634 3.275078 43 1 0 23.870810 7.036892 2.552262 44 1 0 25.174488 5.931814 2.911957 45 6 0 23.207392 5.170248 3.297192 46 7 0 23.527127 3.858659 3.622594 47 1 0 24.440233 3.507011 3.868759 48 6 0 22.397150 3.106200 3.524892 49 1 0 22.356477 2.043683 3.711657 50 7 0 21.374844 3.858114 3.162877 51 6 0 21.862989 5.139875 3.020013 52 1 0 21.217687 5.958708 2.742303 53 6 0 25.434099 8.157057 4.506598 54 8 0 25.603880 8.792007 3.462077 55 26 0 19.472154 3.179415 2.891875 56 6 0 20.405047 -0.024555 3.681150 57 6 0 20.168546 2.563470 -0.390315 58 6 0 18.498129 6.379382 2.088441 59 6 0 18.876017 3.817711 6.184555 60 7 0 20.162650 1.593257 1.854608 61 6 0 20.414048 0.333562 2.332570 62 6 0 20.727076 -0.593195 1.240528 63 6 0 20.736720 0.161601 0.099993 64 6 0 20.362182 1.515945 0.497737 65 6 0 20.985690 -0.279634 -1.311381 66 6 0 20.805991 -2.086791 1.384424 67 6 0 19.392029 -2.713577 1.467114 68 6 0 18.554863 -2.562759 0.167974 69 8 0 19.154279 -2.680103 -0.922318 70 8 0 17.300533 -2.360904 0.319568 71 7 0 19.327142 4.268477 1.167682 72 6 0 19.681475 3.839978 -0.084536 73 6 0 19.476999 4.884582 -1.063054 74 6 0 18.986361 5.973572 -0.369949 75 6 0 18.912246 5.567783 1.029346 76 6 0 19.760189 4.750308 -2.532529 77 6 0 18.594404 7.320176 -0.891062 78 6 0 17.518759 7.302264 -1.986447 79 7 0 18.765998 4.780217 3.937637 80 6 0 18.445896 6.018864 3.435370 81 6 0 18.072024 6.923055 4.502599 82 6 0 18.164907 6.198585 5.672230 83 6 0 18.613046 4.863218 5.292648 84 6 0 17.714519 8.368425 4.300220 85 6 0 17.907598 6.627288 7.085262 86 6 0 16.491385 7.160799 7.349639 87 7 0 19.627492 2.112336 4.596887 88 6 0 19.344955 2.551071 5.863069 89 6 0 19.610747 1.503426 6.842427 90 6 0 20.059962 0.415109 6.146338 91 6 0 20.050337 0.816576 4.734770 92 6 0 19.397191 1.647882 8.320198 93 6 0 20.484723 -0.927188 6.668714 94 6 0 19.526717 -2.103418 6.344559 95 6 0 20.074686 -3.124357 5.279030 96 8 0 19.301211 -4.076042 5.026620 97 8 0 21.215552 -2.879448 4.788679 98 1 0 19.966236 2.489703 8.740839 99 1 0 18.339793 1.823967 8.563301 100 1 0 19.705863 0.742425 8.851142 101 1 0 18.455979 8.869198 3.662827 102 1 0 16.737876 8.490110 3.809409 103 1 0 17.679444 8.911286 5.248519 104 1 0 20.632174 4.111708 -2.711750 105 1 0 18.918054 4.294864 -3.073726 106 1 0 19.966939 5.722239 -2.990388 107 1 0 20.046293 -0.484543 -1.836158 108 1 0 21.556557 0.473299 -1.873780 109 1 0 21.537830 -1.221628 -1.328056 110 1 0 19.313570 -2.677295 7.256439 111 1 0 18.554079 -1.738519 5.993625 112 1 0 16.267495 8.044445 6.745654 113 1 0 15.764662 6.382421 7.092714 114 1 0 16.359099 7.421991 8.406682 115 1 0 17.846896 6.745874 -2.868614 116 1 0 16.622396 6.809791 -1.594419 117 1 0 17.249546 8.319261 -2.297037 118 1 0 19.507985 -3.783124 1.688944 119 1 0 18.851727 -2.296106 2.322060 120 1 0 21.447747 -1.213364 6.224970 121 1 0 20.632860 -0.842097 7.753602 122 1 0 21.311829 -2.514055 0.512474 123 1 0 21.356324 -2.371702 2.288930 124 1 0 18.698963 4.001906 7.239018 125 1 0 18.193253 7.394468 1.854670 126 1 0 20.374698 2.354125 -1.434564 127 1 0 20.700949 -1.041680 3.940596 128 1 0 18.062998 5.775208 7.749347 129 1 0 18.224437 7.939982 -0.071149 130 6 0 15.466731 -2.362952 3.506397 131 8 0 14.645862 -2.015748 4.361675 132 6 0 16.274571 -3.646003 3.611391 133 1 0 15.645640 -4.415826 4.070725 134 1 0 16.621608 -3.982387 2.628913 135 1 0 17.166842 -3.526202 4.243645 136 7 0 13.204306 -1.714310 1.215829 137 1 0 13.859612 -2.478772 1.309398 138 1 0 12.225294 -1.914703 1.074841 139 6 0 21.187608 11.927658 0.550720 140 8 0 21.048726 12.083354 1.756876 141 6 0 21.167332 13.101857 -0.419236 142 1 0 21.826369 13.886701 -0.037244 143 1 0 21.474717 12.834864 -1.435108 144 1 0 20.152687 13.513553 -0.453975 145 7 0 23.418328 9.621918 1.646820 146 1 0 24.162233 9.407708 2.316058 147 1 0 23.636469 10.142996 0.810500 148 6 0 22.078613 10.553809 5.974717 149 8 0 23.208434 10.661136 6.448443 150 6 0 21.409531 11.648637 5.162311 151 1 0 21.336185 11.371631 4.105586 152 1 0 20.393946 11.847050 5.525906 153 1 0 22.007007 12.558117 5.245990 154 7 0 26.082178 8.445816 5.666354 155 1 0 25.657499 8.089416 6.523932 156 1 0 26.505200 9.365344 5.713020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332434 0.0150417 0.0136040 Leave Link 202 at Tue Apr 1 15:26:48 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18781.7145029973 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 15:26:49 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75302 LenP2D= 218869. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1301 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 15:26:52 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 15:26:52 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001396 0.004219 0.001471 Rot= 1.000000 -0.000030 -0.000031 0.000045 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99105557112 Leave Link 401 at Tue Apr 1 15:27:03 2025, MaxMem= 4026531840 cpu: 188.9 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87859087167 DIIS: error= 6.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87859087167 IErMin= 1 ErrMin= 6.96D-04 ErrMax= 6.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-04 BMatP= 4.66D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.834 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=3.37D-03 OVMax= 4.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.99D-05 CP: 1.00D+00 E= -5072.87948249545 Delta-E= -0.000891623778 Rises=F Damp=F DIIS: error= 8.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87948249545 IErMin= 2 ErrMin= 8.84D-05 ErrMax= 8.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 4.66D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-01 0.107D+01 Coeff: -0.691D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=4.65D-04 DE=-8.92D-04 OVMax= 2.15D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 1.00D+00 1.07D+00 E= -5072.87948109287 Delta-E= 0.000001402575 Rises=F Damp=F DIIS: error= 9.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87948249545 IErMin= 2 ErrMin= 8.84D-05 ErrMax= 9.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-01 0.673D+00 0.379D+00 Coeff: -0.515D-01 0.673D+00 0.379D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=4.30D-04 DE= 1.40D-06 OVMax= 2.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 1.00D+00 1.08D+00 3.54D-01 E= -5072.87949274988 Delta-E= -0.000011657008 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87949274988 IErMin= 4 ErrMin= 5.19D-05 ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.297D+00 0.289D+00 0.439D+00 Coeff: -0.248D-01 0.297D+00 0.289D+00 0.439D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.51D-04 DE=-1.17D-05 OVMax= 1.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.09D+00 4.90D-01 4.44D-01 E= -5072.87949545642 Delta-E= -0.000002706533 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87949545642 IErMin= 5 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.119D+00 0.161D+00 0.334D+00 0.397D+00 Coeff: -0.106D-01 0.119D+00 0.161D+00 0.334D+00 0.397D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.02D-07 MaxDP=1.04D-04 DE=-2.71D-06 OVMax= 2.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.47D-07 CP: 1.00D+00 1.09D+00 4.81D-01 5.60D-01 5.79D-01 E= -5072.87949585211 Delta-E= -0.000000395692 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87949585211 IErMin= 6 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.460D-01 0.838D-01 0.203D+00 0.337D+00 0.335D+00 Coeff: -0.443D-02 0.460D-01 0.838D-01 0.203D+00 0.337D+00 0.335D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=8.26D-05 DE=-3.96D-07 OVMax= 1.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.09D+00 4.83D-01 5.88D-01 6.12D-01 CP: 4.97D-01 E= -5072.87949592353 Delta-E= -0.000000071421 Rises=F Damp=F DIIS: error= 9.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87949592353 IErMin= 7 ErrMin= 9.39D-06 ErrMax= 9.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-03 0.130D-02 0.247D-01 0.820D-01 0.195D+00 0.339D+00 Coeff-Com: 0.358D+00 Coeff: -0.501D-03 0.130D-02 0.247D-01 0.820D-01 0.195D+00 0.339D+00 Coeff: 0.358D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=4.94D-05 DE=-7.14D-08 OVMax= 7.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.09D+00 4.91D-01 5.81D-01 6.49D-01 CP: 6.02D-01 5.56D-01 E= -5072.87949597175 Delta-E= -0.000000048221 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87949597175 IErMin= 8 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 6.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-03-0.910D-02-0.639D-03 0.136D-01 0.636D-01 0.162D+00 Coeff-Com: 0.243D+00 0.527D+00 Coeff: 0.579D-03-0.910D-02-0.639D-03 0.136D-01 0.636D-01 0.162D+00 Coeff: 0.243D+00 0.527D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.20D-08 MaxDP=2.63D-05 DE=-4.82D-08 OVMax= 4.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.88D-08 CP: 1.00D+00 1.09D+00 4.91D-01 5.87D-01 6.61D-01 CP: 6.62D-01 6.64D-01 9.38D-01 E= -5072.87949597739 Delta-E= -0.000000005639 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87949597739 IErMin= 9 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-03-0.604D-02-0.494D-02-0.678D-02 0.364D-02 0.367D-01 Coeff-Com: 0.843D-01 0.332D+00 0.561D+00 Coeff: 0.456D-03-0.604D-02-0.494D-02-0.678D-02 0.364D-02 0.367D-01 Coeff: 0.843D-01 0.332D+00 0.561D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=1.97D-05 DE=-5.64D-09 OVMax= 3.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.09D+00 4.91D-01 5.88D-01 6.74D-01 CP: 6.79D-01 7.41D-01 1.23D+00 1.02D+00 E= -5072.87949598109 Delta-E= -0.000000003700 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87949598109 IErMin=10 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 9.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-04 0.190D-03-0.360D-02-0.130D-01-0.323D-01-0.594D-01 Coeff-Com: -0.659D-01-0.253D-01 0.448D+00 0.751D+00 Coeff: 0.528D-04 0.190D-03-0.360D-02-0.130D-01-0.323D-01-0.594D-01 Coeff: -0.659D-01-0.253D-01 0.448D+00 0.751D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.58D-08 MaxDP=2.71D-05 DE=-3.70D-09 OVMax= 4.86D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.09D+00 4.92D-01 5.90D-01 6.82D-01 CP: 7.21D-01 8.28D-01 1.52D+00 1.59D+00 8.72D-01 E= -5072.87949598290 Delta-E= -0.000000001815 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87949598290 IErMin=11 ErrMin= 6.21D-07 ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 4.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-03 0.397D-02-0.398D-03-0.811D-02-0.329D-01-0.790D-01 Coeff-Com: -0.113D+00-0.226D+00 0.939D-01 0.710D+00 0.651D+00 Coeff: -0.229D-03 0.397D-02-0.398D-03-0.811D-02-0.329D-01-0.790D-01 Coeff: -0.113D+00-0.226D+00 0.939D-01 0.710D+00 0.651D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=2.45D-05 DE=-1.82D-09 OVMax= 4.35D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.09D+00 4.92D-01 5.92D-01 6.90D-01 CP: 7.50D-01 9.09D-01 1.81D+00 1.95D+00 1.48D+00 CP: 7.32D-01 E= -5072.87949598398 Delta-E= -0.000000001073 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87949598398 IErMin=12 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.301D-02 0.719D-03-0.242D-02-0.155D-01-0.428D-01 Coeff-Com: -0.659D-01-0.166D+00-0.652D-01 0.309D+00 0.503D+00 0.542D+00 Coeff: -0.192D-03 0.301D-02 0.719D-03-0.242D-02-0.155D-01-0.428D-01 Coeff: -0.659D-01-0.166D+00-0.652D-01 0.309D+00 0.503D+00 0.542D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=1.02D-05 DE=-1.07D-09 OVMax= 1.78D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.85D-09 CP: 1.00D+00 1.09D+00 4.92D-01 5.93D-01 6.94D-01 CP: 7.61D-01 9.42D-01 1.92D+00 2.15D+00 1.60D+00 CP: 1.06D+00 6.78D-01 E= -5072.87949598488 Delta-E= -0.000000000906 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87949598488 IErMin=13 ErrMin= 9.87D-08 ErrMax= 9.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 8.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-04 0.104D-02 0.569D-03 0.384D-03-0.216D-02-0.918D-02 Coeff-Com: -0.162D-01-0.563D-01-0.688D-01 0.281D-01 0.180D+00 0.379D+00 Coeff-Com: 0.564D+00 Coeff: -0.733D-04 0.104D-02 0.569D-03 0.384D-03-0.216D-02-0.918D-02 Coeff: -0.162D-01-0.563D-01-0.688D-01 0.281D-01 0.180D+00 0.379D+00 Coeff: 0.564D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=3.81D-06 DE=-9.06D-10 OVMax= 5.54D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.88D-09 CP: 1.00D+00 1.09D+00 4.92D-01 5.93D-01 6.95D-01 CP: 7.65D-01 9.52D-01 1.96D+00 2.21D+00 1.68D+00 CP: 1.09D+00 8.91D-01 7.35D-01 E= -5072.87949598537 Delta-E= -0.000000000491 Rises=F Damp=F DIIS: error= 4.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87949598537 IErMin=14 ErrMin= 4.82D-08 ErrMax= 4.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-05-0.222D-04 0.187D-03 0.772D-03 0.219D-02 0.386D-02 Coeff-Com: 0.482D-02 0.191D-02-0.307D-01-0.549D-01 0.150D-02 0.125D+00 Coeff-Com: 0.376D+00 0.569D+00 Coeff: -0.364D-05-0.222D-04 0.187D-03 0.772D-03 0.219D-02 0.386D-02 Coeff: 0.482D-02 0.191D-02-0.307D-01-0.549D-01 0.150D-02 0.125D+00 Coeff: 0.376D+00 0.569D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=1.63D-06 DE=-4.91D-10 OVMax= 1.77D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.99D-09 CP: 1.00D+00 1.09D+00 4.92D-01 5.93D-01 6.95D-01 CP: 7.67D-01 9.55D-01 1.97D+00 2.23D+00 1.70D+00 CP: 1.14D+00 9.25D-01 9.39D-01 8.62D-01 E= -5072.87949598507 Delta-E= 0.000000000306 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87949598537 IErMin=15 ErrMin= 2.05D-08 ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-13 BMatP= 4.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-05-0.168D-03 0.310D-04 0.405D-03 0.165D-02 0.363D-02 Coeff-Com: 0.545D-02 0.958D-02-0.828D-02-0.374D-01-0.266D-01 0.192D-01 Coeff-Com: 0.146D+00 0.356D+00 0.530D+00 Coeff: 0.839D-05-0.168D-03 0.310D-04 0.405D-03 0.165D-02 0.363D-02 Coeff: 0.545D-02 0.958D-02-0.828D-02-0.374D-01-0.266D-01 0.192D-01 Coeff: 0.146D+00 0.356D+00 0.530D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.52D-09 MaxDP=6.75D-07 DE= 3.06D-10 OVMax= 7.47D-07 SCF Done: E(RB3LYP) = -5072.87949599 A.U. after 15 cycles NFock= 15 Conv=0.15D-08 -V/T= 2.0158 KE= 4.994053003529D+03 PE=-4.954781212609D+04 EE= 2.069916512358D+04 Leave Link 502 at Tue Apr 1 15:32:52 2025, MaxMem= 4026531840 cpu: 6277.3 elap: 349.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 15:32:52 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75302 LenP2D= 218869. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 15:32:53 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 15:32:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 15:34:12 2025, MaxMem= 4026531840 cpu: 1417.1 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04253238D+01 5.59287423D-01-1.30985119D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000661584 -0.000374924 0.000582558 2 1 0.000060380 0.000347244 0.000545276 3 6 0.000476514 0.000289296 0.000261903 4 1 -0.000062638 -0.000036678 0.000002913 5 6 -0.000173967 0.000091905 -0.000371553 6 1 0.000027774 0.000082742 -0.000026806 7 1 0.000013262 -0.000045097 0.000014263 8 6 0.000140725 -0.000264672 0.000250278 9 1 -0.000042812 -0.000017889 -0.000085181 10 1 0.000057085 -0.000010340 0.000033124 11 16 -0.000239530 -0.000089605 -0.000052972 12 6 0.000086848 0.000022423 -0.000155990 13 1 0.000014500 0.000031760 0.000002805 14 1 -0.000002764 0.000004931 0.000022416 15 1 -0.000000422 0.000003278 -0.000017196 16 6 0.000014926 0.000094609 0.000005560 17 8 0.000110087 -0.000031502 -0.000017610 18 7 -0.000016796 -0.000235893 -0.000095567 19 1 -0.000060697 0.000047109 0.000009011 20 6 -0.000063272 0.000224529 0.000045373 21 1 0.000044935 -0.000087113 0.000021546 22 6 0.000194963 0.000029337 -0.000087213 23 1 0.000034637 -0.000081941 -0.000001819 24 1 -0.000077993 0.000024216 -0.000012355 25 16 0.000080624 0.000172275 -0.000129150 26 6 0.000233623 0.000092493 0.000059452 27 8 -0.000161721 -0.000015118 0.000025078 28 7 0.000065303 -0.000138882 -0.000416328 29 1 -0.000125080 0.000041682 0.000231011 30 6 0.000023239 0.000040691 0.000185751 31 1 0.000035250 -0.000059790 -0.000010561 32 6 -0.000053435 -0.000050298 0.000000131 33 1 -0.000008240 -0.000012074 0.000010497 34 1 0.000006639 0.000017963 -0.000014875 35 16 0.000099266 0.000093899 0.000032918 36 6 -0.000157174 0.000336434 -0.000318185 37 8 -0.000096148 -0.000218388 0.000224892 38 7 -0.000085329 0.000114112 0.000094290 39 1 0.000124885 -0.000092354 0.000042232 40 6 0.000009998 -0.000025029 -0.000059370 41 1 0.000024658 0.000006905 0.000028819 42 6 0.000051396 0.000079935 -0.000047928 43 1 -0.000020110 -0.000078094 0.000069333 44 1 -0.000048509 0.000004681 0.000010499 45 6 -0.000016268 -0.000022802 0.000032277 46 7 -0.000016894 -0.000067030 0.000018190 47 1 0.000002201 0.000020177 0.000007399 48 6 0.000009407 0.000031794 -0.000086630 49 1 -0.000012835 0.000005085 0.000020598 50 7 -0.000024238 -0.000004489 0.000090784 51 6 0.000066594 0.000039507 0.000023654 52 1 0.000003340 0.000009703 -0.000009771 53 6 0.000167052 0.000022493 0.000049261 54 8 -0.000013860 0.000034136 -0.000069179 55 26 -0.000197399 0.000259877 -0.000185939 56 6 -0.000099327 -0.000065335 0.000050737 57 6 -0.000006403 0.000002745 0.000175505 58 6 -0.000149746 0.000026430 0.000228518 59 6 -0.000055189 0.000025421 0.000107704 60 7 0.000083444 0.000000067 0.000349029 61 6 -0.000056731 0.000222842 -0.000126649 62 6 -0.000145150 0.000044201 0.000027539 63 6 0.000029647 0.000043447 -0.000010204 64 6 0.000186168 -0.000191681 -0.000283640 65 6 -0.000137932 0.000193300 -0.000159056 66 6 0.000102805 -0.000112286 -0.000030843 67 6 -0.000040952 0.000230062 -0.000228582 68 6 -0.000067098 -0.000157566 0.000129835 69 8 0.000121855 0.000003395 -0.000091950 70 8 0.000127623 -0.000212459 -0.000937157 71 7 -0.000060215 0.000158935 0.000269419 72 6 -0.000079942 -0.000134890 -0.000221464 73 6 0.000033635 -0.000137638 0.000058813 74 6 0.000058853 0.000325467 -0.000017517 75 6 0.000149206 -0.000082888 -0.000164397 76 6 -0.000030832 0.000033130 0.000011532 77 6 -0.000308004 -0.000528476 0.000282527 78 6 0.000103702 0.000092275 -0.000064606 79 7 0.000121000 -0.000043041 0.000260118 80 6 0.000069199 0.000069224 -0.000386086 81 6 -0.000139347 -0.000053450 0.000152772 82 6 0.000117470 0.000211152 0.000098633 83 6 -0.000050229 -0.000133364 -0.000185843 84 6 0.000044692 0.000050475 -0.000041015 85 6 -0.000287246 -0.000268470 -0.000150382 86 6 0.000084943 0.000061262 -0.000026251 87 7 -0.000156628 -0.000173950 -0.000003030 88 6 0.000065706 0.000106628 -0.000094237 89 6 0.000114596 0.000060264 0.000025218 90 6 -0.000083267 -0.000022509 0.000155151 91 6 0.000056403 0.000037175 0.000027297 92 6 -0.000003499 -0.000004268 -0.000019835 93 6 0.000074166 0.000082990 -0.000111797 94 6 0.000304761 -0.000461548 0.000686127 95 6 -0.000779499 0.000595257 -0.001200428 96 8 0.000187650 -0.000155866 0.000595108 97 8 0.000369271 -0.000214952 0.000452800 98 1 -0.000000125 -0.000007157 -0.000008660 99 1 -0.000005258 -0.000004193 -0.000005987 100 1 0.000004692 -0.000004395 -0.000000153 101 1 0.000010061 -0.000040612 0.000000743 102 1 0.000004126 0.000018520 0.000005829 103 1 -0.000015911 -0.000010975 0.000024897 104 1 0.000030843 0.000007450 0.000004702 105 1 0.000019661 -0.000018171 0.000002374 106 1 -0.000014321 0.000008546 0.000006292 107 1 -0.000013989 -0.000155315 0.000146426 108 1 -0.000000993 -0.000053122 0.000031782 109 1 0.000237058 -0.000009829 -0.000017900 110 1 -0.000178882 0.000066999 -0.000040647 111 1 0.000044918 -0.000045420 -0.000194034 112 1 -0.000005566 -0.000001834 0.000009020 113 1 -0.000002700 -0.000006007 0.000009391 114 1 0.000015290 -0.000010413 -0.000007291 115 1 -0.000005142 -0.000003878 -0.000005279 116 1 -0.000030476 -0.000003180 -0.000002044 117 1 0.000003066 -0.000005746 0.000022026 118 1 0.000044234 -0.000024084 -0.000107331 119 1 -0.000049455 0.000076272 -0.000055129 120 1 0.000003918 0.000087502 -0.000080235 121 1 0.000003089 -0.000067548 -0.000014418 122 1 0.000023215 0.000022887 -0.000039676 123 1 -0.000023308 -0.000031588 -0.000038443 124 1 0.000022568 -0.000011410 -0.000012983 125 1 0.000061525 0.000005929 -0.000009860 126 1 -0.000025955 -0.000003055 -0.000005865 127 1 0.000080977 0.000039540 0.000020377 128 1 -0.000052202 0.000014780 0.000000654 129 1 0.000060824 0.000039126 -0.000027284 130 6 0.000137928 0.000535579 0.000231719 131 8 0.000114402 -0.000141923 -0.000050896 132 6 0.000050428 -0.000242055 -0.000748187 133 1 0.000046205 -0.000037090 0.000182007 134 1 -0.000058371 -0.000024014 0.000290057 135 1 -0.000274483 -0.000051476 0.000125368 136 7 -0.000043091 -0.000121265 0.000020732 137 1 0.000032774 -0.000029406 0.000014848 138 1 -0.000022710 -0.000008405 -0.000020192 139 6 0.000157841 0.000163789 0.000302778 140 8 0.000008968 -0.000030136 -0.000024649 141 6 -0.000029266 0.000002965 -0.000042043 142 1 -0.000037281 -0.000034147 0.000035830 143 1 0.000013496 -0.000008613 0.000003542 144 1 -0.000033902 0.000013447 -0.000074191 145 7 -0.000128215 -0.000115505 0.000068941 146 1 -0.000122641 0.000043602 -0.000012302 147 1 0.000032197 -0.000001185 -0.000025695 148 6 0.000102248 -0.000006319 -0.000016129 149 8 0.000023273 0.000062237 -0.000063024 150 6 -0.000182075 -0.000030479 0.000234785 151 1 0.000119919 -0.000088771 -0.000160179 152 1 0.000039324 0.000020606 -0.000125759 153 1 -0.000006898 0.000075316 0.000005513 154 7 -0.000042765 0.000132597 -0.000190837 155 1 0.000125197 -0.000112966 0.000059582 156 1 0.000021762 -0.000014726 -0.000004240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200428 RMS 0.000165733 Leave Link 716 at Tue Apr 1 15:34:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002809970 RMS 0.000393323 Search for a local minimum. Step number 29 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39332D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -4.19D-05 DEPred=-3.60D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.0000D-01 4.4114D-01 Trust test= 1.16D+00 RLast= 1.47D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 ITU= 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00040 0.00172 0.00231 0.00237 0.00251 Eigenvalues --- 0.00259 0.00264 0.00268 0.00280 0.00299 Eigenvalues --- 0.00308 0.00321 0.00348 0.00393 0.00431 Eigenvalues --- 0.00461 0.00503 0.00535 0.00600 0.00680 Eigenvalues --- 0.00699 0.00757 0.00768 0.00780 0.00782 Eigenvalues --- 0.00821 0.00866 0.00934 0.00953 0.01003 Eigenvalues --- 0.01052 0.01079 0.01100 0.01136 0.01149 Eigenvalues --- 0.01200 0.01245 0.01260 0.01323 0.01333 Eigenvalues --- 0.01359 0.01376 0.01399 0.01413 0.01423 Eigenvalues --- 0.01463 0.01498 0.01508 0.01540 0.01571 Eigenvalues --- 0.01594 0.01597 0.01629 0.01641 0.01683 Eigenvalues --- 0.01697 0.01750 0.01777 0.01833 0.01906 Eigenvalues --- 0.01918 0.01923 0.01954 0.01964 0.01971 Eigenvalues --- 0.01988 0.01997 0.02025 0.02044 0.02065 Eigenvalues --- 0.02078 0.02116 0.02132 0.02148 0.02159 Eigenvalues --- 0.02164 0.02192 0.02237 0.02263 0.02292 Eigenvalues --- 0.02351 0.02415 0.02432 0.02496 0.02528 Eigenvalues --- 0.02692 0.02703 0.02838 0.02973 0.03020 Eigenvalues --- 0.03322 0.03330 0.03453 0.03574 0.03688 Eigenvalues --- 0.03816 0.03963 0.04167 0.04250 0.04264 Eigenvalues --- 0.04351 0.04398 0.04431 0.04609 0.04688 Eigenvalues --- 0.04743 0.04803 0.04921 0.04970 0.05040 Eigenvalues --- 0.05097 0.05159 0.05180 0.05293 0.05335 Eigenvalues --- 0.05351 0.05356 0.05396 0.05441 0.05576 Eigenvalues --- 0.05643 0.05658 0.05673 0.05675 0.05791 Eigenvalues --- 0.05825 0.05941 0.05985 0.06135 0.06216 Eigenvalues --- 0.06394 0.06423 0.06727 0.06751 0.06832 Eigenvalues --- 0.06877 0.06965 0.07022 0.07043 0.07053 Eigenvalues --- 0.07071 0.07078 0.07095 0.07177 0.07183 Eigenvalues --- 0.07217 0.07305 0.07336 0.07344 0.07368 Eigenvalues --- 0.07433 0.07521 0.07533 0.07948 0.08040 Eigenvalues --- 0.08514 0.08796 0.08988 0.09024 0.09499 Eigenvalues --- 0.09593 0.09692 0.09764 0.09873 0.09966 Eigenvalues --- 0.10405 0.11005 0.11223 0.11534 0.11666 Eigenvalues --- 0.11880 0.12201 0.12603 0.12885 0.13055 Eigenvalues --- 0.13130 0.13236 0.13400 0.13460 0.13574 Eigenvalues --- 0.13787 0.14107 0.14377 0.14733 0.15211 Eigenvalues --- 0.15410 0.15699 0.15780 0.15881 0.15911 Eigenvalues --- 0.15924 0.15979 0.15986 0.15992 0.15993 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16013 0.16018 0.16021 0.16034 0.16046 Eigenvalues --- 0.16062 0.16104 0.16116 0.16141 0.16216 Eigenvalues --- 0.16347 0.16409 0.16757 0.17207 0.17420 Eigenvalues --- 0.17495 0.17666 0.17961 0.18432 0.18740 Eigenvalues --- 0.18890 0.19099 0.19344 0.19397 0.19722 Eigenvalues --- 0.19996 0.20005 0.20368 0.20764 0.21181 Eigenvalues --- 0.21200 0.21618 0.22207 0.22288 0.22486 Eigenvalues --- 0.22629 0.22712 0.22883 0.22906 0.23017 Eigenvalues --- 0.23450 0.23554 0.23664 0.23716 0.23726 Eigenvalues --- 0.23770 0.23805 0.23870 0.24041 0.24193 Eigenvalues --- 0.24243 0.24456 0.24667 0.24713 0.24796 Eigenvalues --- 0.24820 0.24858 0.24861 0.24896 0.24922 Eigenvalues --- 0.24937 0.24945 0.24959 0.24963 0.24969 Eigenvalues --- 0.24985 0.24988 0.24992 0.24996 0.24999 Eigenvalues --- 0.25002 0.25022 0.25125 0.25212 0.25321 Eigenvalues --- 0.25463 0.25903 0.26623 0.26818 0.27183 Eigenvalues --- 0.27530 0.27904 0.28081 0.28201 0.28232 Eigenvalues --- 0.28355 0.28466 0.28626 0.28669 0.28725 Eigenvalues --- 0.29105 0.29453 0.29642 0.30011 0.30548 Eigenvalues --- 0.30729 0.31006 0.31229 0.31374 0.31689 Eigenvalues --- 0.31787 0.31998 0.32401 0.32422 0.32464 Eigenvalues --- 0.32522 0.32623 0.32655 0.33346 0.33679 Eigenvalues --- 0.33854 0.33868 0.33887 0.33896 0.33927 Eigenvalues --- 0.33941 0.33952 0.33957 0.33963 0.33971 Eigenvalues --- 0.33973 0.33986 0.33998 0.34061 0.34126 Eigenvalues --- 0.34143 0.34154 0.34174 0.34175 0.34210 Eigenvalues --- 0.34226 0.34239 0.34247 0.34265 0.34275 Eigenvalues --- 0.34306 0.34325 0.34326 0.34334 0.34348 Eigenvalues --- 0.34355 0.34368 0.34372 0.34377 0.34409 Eigenvalues --- 0.34418 0.34425 0.34426 0.34438 0.34449 Eigenvalues --- 0.34454 0.34472 0.34486 0.34522 0.34536 Eigenvalues --- 0.34567 0.34609 0.34617 0.34643 0.34649 Eigenvalues --- 0.34667 0.34679 0.34738 0.34740 0.34759 Eigenvalues --- 0.35008 0.35302 0.35465 0.35550 0.35588 Eigenvalues --- 0.35626 0.36133 0.36215 0.36320 0.36515 Eigenvalues --- 0.37332 0.37399 0.37593 0.37732 0.37884 Eigenvalues --- 0.38745 0.38802 0.39329 0.39429 0.39812 Eigenvalues --- 0.41206 0.41724 0.41812 0.42474 0.43592 Eigenvalues --- 0.43880 0.44342 0.44650 0.44910 0.45249 Eigenvalues --- 0.45372 0.45479 0.45632 0.45921 0.45966 Eigenvalues --- 0.45999 0.46061 0.46102 0.46833 0.47629 Eigenvalues --- 0.48253 0.48367 0.48589 0.48792 0.48968 Eigenvalues --- 0.49064 0.49352 0.49939 0.51019 0.51328 Eigenvalues --- 0.51865 0.52047 0.52461 0.52779 0.52989 Eigenvalues --- 0.53925 0.54446 0.57400 0.58534 0.64027 Eigenvalues --- 0.70707 0.74602 0.77079 0.82577 0.82842 Eigenvalues --- 0.85228 0.88326 0.89790 0.90971 0.91235 Eigenvalues --- 0.91656 0.92314 0.93016 1.42999 1.54410 Eigenvalues --- 4.72600 28.10001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.31664154D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.19D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1180475945D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.04D-05 Info= 0 Equed=N FErr= 2.14D-12 BErr= 8.97D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.88730 0.08468 -0.53088 -0.32218 -0.12398 RFO-DIIS coefs: -0.13864 0.03846 0.01439 0.00482 0.08603 Iteration 1 RMS(Cart)= 0.01630842 RMS(Int)= 0.00029143 Iteration 2 RMS(Cart)= 0.00031823 RMS(Int)= 0.00004082 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004082 ITry= 1 IFail=0 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98734 -0.00044 -0.00056 0.00012 -0.00044 1.98690 R2 2.74280 -0.00012 0.00053 -0.00026 0.00027 2.74307 R3 2.58352 -0.00000 0.00012 -0.00038 -0.00027 2.58325 R4 2.07092 -0.00002 -0.00018 0.00002 -0.00015 2.07076 R5 2.91548 0.00097 -0.00041 0.00004 -0.00037 2.91511 R6 2.91635 -0.00008 -0.00041 0.00017 -0.00024 2.91611 R7 2.07455 -0.00003 -0.00023 0.00010 -0.00013 2.07443 R8 2.07014 -0.00004 0.00044 -0.00021 0.00023 2.07036 R9 2.89060 -0.00015 0.00028 0.00002 0.00030 2.89090 R10 2.06174 -0.00004 0.00007 -0.00013 -0.00006 2.06168 R11 2.06691 -0.00001 0.00008 -0.00001 0.00007 2.06698 R12 3.48534 -0.00090 -0.00009 0.00029 0.00020 3.48554 R13 3.44865 0.00005 -0.00018 0.00010 -0.00008 3.44857 R14 4.70444 0.00013 -0.00425 0.00034 -0.00392 4.70052 R15 2.06597 -0.00002 0.00004 -0.00007 -0.00004 2.06593 R16 2.06305 0.00002 -0.00018 0.00010 -0.00008 2.06297 R17 2.06718 0.00002 -0.00012 0.00008 -0.00004 2.06714 R18 2.32166 -0.00010 -0.00080 0.00004 -0.00076 2.32090 R19 2.57750 0.00014 0.00305 -0.00000 0.00304 2.58055 R20 1.91895 -0.00000 -0.00041 0.00004 -0.00036 1.91859 R21 2.76376 -0.00013 0.00009 -0.00009 0.00000 2.76376 R22 2.59685 0.00017 -0.00083 0.00017 -0.00066 2.59619 R23 2.06872 -0.00003 0.00010 -0.00011 -0.00000 2.06871 R24 2.91700 0.00024 -0.00038 0.00008 -0.00030 2.91670 R25 2.90707 -0.00001 0.00061 -0.00031 0.00030 2.90738 R26 2.06936 0.00004 -0.00003 0.00007 0.00004 2.06939 R27 2.06737 -0.00001 0.00002 -0.00001 0.00001 2.06739 R28 3.46138 0.00015 0.00041 -0.00009 0.00032 3.46170 R29 3.59274 0.00013 -0.00343 0.00100 -0.00242 3.59032 R30 2.33230 0.00008 0.00012 -0.00012 -0.00001 2.33229 R31 2.54858 -0.00023 -0.00023 -0.00004 -0.00027 2.54831 R32 1.91271 0.00004 0.00014 0.00004 0.00017 1.91288 R33 2.74545 0.00013 0.00028 -0.00000 0.00027 2.74572 R34 2.58388 0.00009 0.00017 -0.00000 0.00017 2.58405 R35 2.07040 -0.00002 0.00043 -0.00006 0.00036 2.07077 R36 2.90684 0.00021 -0.00038 0.00050 0.00012 2.90696 R37 2.91205 -0.00004 -0.00103 -0.00002 -0.00105 2.91100 R38 2.06767 -0.00000 -0.00011 0.00000 -0.00011 2.06756 R39 2.06630 -0.00002 -0.00006 -0.00004 -0.00009 2.06621 R40 3.47969 0.00011 0.00046 0.00014 0.00061 3.48030 R41 3.57236 0.00021 0.00007 0.00057 0.00064 3.57301 R42 2.33598 0.00014 0.00016 0.00007 0.00023 2.33621 R43 2.56244 -0.00005 -0.00016 0.00003 -0.00013 2.56231 R44 1.93255 -0.00015 0.00016 -0.00017 -0.00001 1.93254 R45 2.75757 0.00022 0.00017 -0.00007 0.00010 2.75767 R46 2.06780 0.00002 0.00003 -0.00000 0.00003 2.06783 R47 2.91266 -0.00011 0.00009 0.00004 0.00013 2.91279 R48 2.91979 0.00022 0.00036 0.00001 0.00036 2.92015 R49 2.06263 -0.00009 0.00003 -0.00010 -0.00007 2.06256 R50 2.07604 -0.00005 -0.00002 -0.00004 -0.00006 2.07598 R51 2.82732 -0.00001 -0.00004 0.00001 -0.00003 2.82729 R52 2.62419 0.00002 0.00007 0.00005 0.00012 2.62432 R53 2.59462 -0.00007 -0.00002 -0.00008 -0.00010 2.59452 R54 1.90667 -0.00000 0.00003 -0.00002 0.00000 1.90668 R55 2.57210 0.00002 -0.00025 0.00010 -0.00015 2.57195 R56 2.04010 -0.00000 0.00003 -0.00000 0.00002 2.04012 R57 2.49382 0.00000 -0.00005 -0.00004 -0.00008 2.49374 R58 2.60591 -0.00003 0.00035 -0.00011 0.00024 2.60615 R59 3.85166 0.00002 0.00055 -0.00021 0.00034 3.85200 R60 2.03882 0.00001 0.00003 0.00001 0.00004 2.03887 R61 2.33212 0.00007 -0.00010 -0.00001 -0.00012 2.33200 R62 2.56921 -0.00006 0.00039 -0.00007 0.00031 2.56952 R63 3.81173 0.00047 -0.00027 0.00033 0.00006 3.81179 R64 3.86352 0.00009 -0.00023 -0.00025 -0.00047 3.86305 R65 3.85191 -0.00004 -0.00017 0.00003 -0.00014 3.85177 R66 3.81231 -0.00021 0.00030 0.00033 0.00063 3.81294 R67 2.63683 0.00070 -0.00029 0.00036 0.00007 2.63690 R68 2.63441 0.00092 -0.00019 -0.00002 -0.00021 2.63420 R69 2.06094 -0.00001 -0.00001 -0.00004 -0.00005 2.06089 R70 2.62082 -0.00024 0.00041 -0.00035 0.00006 2.62089 R71 2.64576 -0.00042 -0.00021 0.00016 -0.00005 2.64571 R72 2.04997 0.00000 -0.00017 0.00002 -0.00015 2.04981 R73 2.64012 -0.00020 0.00008 -0.00018 -0.00010 2.64002 R74 2.63677 -0.00054 0.00014 -0.00001 0.00013 2.63690 R75 2.05103 -0.00001 -0.00004 0.00003 -0.00001 2.05101 R76 2.64409 0.00012 0.00002 -0.00006 -0.00004 2.64405 R77 2.62368 0.00018 -0.00012 0.00013 0.00001 2.62369 R78 2.05030 -0.00002 -0.00001 -0.00002 -0.00003 2.05027 R79 2.59001 0.00000 0.00001 -0.00008 -0.00006 2.58995 R80 2.59581 0.00058 -0.00014 0.00032 0.00018 2.59599 R81 2.77051 0.00153 -0.00041 0.00025 -0.00017 2.77034 R82 2.58460 -0.00057 -0.00006 -0.00001 -0.00007 2.58453 R83 2.83947 0.00008 -0.00019 0.00026 0.00006 2.83954 R84 2.75973 -0.00064 0.00040 -0.00023 0.00017 2.75990 R85 2.83374 0.00002 0.00000 0.00009 0.00009 2.83383 R86 2.06996 -0.00003 -0.00009 -0.00007 -0.00015 2.06981 R87 2.07792 -0.00005 -0.00049 -0.00003 -0.00052 2.07739 R88 2.06360 0.00013 0.00073 0.00015 0.00088 2.06448 R89 2.92693 -0.00016 -0.00033 0.00045 0.00012 2.92705 R90 2.06899 0.00003 0.00002 0.00008 0.00009 2.06908 R91 2.07196 -0.00004 0.00005 -0.00004 0.00001 2.07198 R92 2.93447 0.00062 -0.00064 0.00009 -0.00054 2.93393 R93 2.07576 0.00001 -0.00010 0.00010 -0.00000 2.07576 R94 2.06762 0.00001 -0.00024 0.00015 -0.00009 2.06754 R95 2.36163 0.00014 0.00024 0.00000 0.00024 2.36188 R96 2.41787 -0.00027 -0.00013 0.00016 0.00003 2.41789 R97 2.58914 -0.00006 -0.00050 0.00012 -0.00038 2.58876 R98 2.59070 -0.00007 0.00040 0.00002 0.00042 2.59112 R99 2.73227 0.00011 0.00063 -0.00020 0.00042 2.73270 R100 2.60961 0.00004 -0.00040 0.00013 -0.00028 2.60934 R101 2.83936 -0.00003 -0.00009 -0.00002 -0.00011 2.83925 R102 2.75679 -0.00044 0.00020 -0.00023 -0.00003 2.75676 R103 2.82736 -0.00025 0.00120 -0.00052 0.00069 2.82804 R104 2.07034 0.00002 -0.00016 0.00003 -0.00013 2.07021 R105 2.07828 -0.00001 0.00002 -0.00000 0.00002 2.07830 R106 2.06753 0.00000 0.00004 0.00005 0.00009 2.06762 R107 2.90133 -0.00002 0.00023 -0.00007 0.00016 2.90149 R108 2.06430 -0.00002 0.00006 -0.00000 0.00006 2.06435 R109 2.06618 0.00000 0.00004 0.00001 0.00005 2.06623 R110 2.06982 0.00003 -0.00004 0.00002 -0.00002 2.06980 R111 2.07287 -0.00001 0.00004 -0.00001 0.00003 2.07290 R112 2.59724 -0.00004 -0.00028 0.00012 -0.00016 2.59708 R113 2.58163 -0.00007 0.00028 -0.00004 0.00025 2.58188 R114 2.73607 -0.00014 0.00002 -0.00007 -0.00005 2.73602 R115 2.60585 -0.00022 0.00012 0.00001 0.00012 2.60597 R116 2.83954 0.00001 -0.00015 0.00004 -0.00011 2.83943 R117 2.75675 0.00021 -0.00021 0.00005 -0.00016 2.75658 R118 2.83248 -0.00028 -0.00003 -0.00025 -0.00027 2.83221 R119 2.07595 -0.00001 -0.00001 -0.00006 -0.00007 2.07588 R120 2.07830 -0.00000 0.00002 0.00001 0.00003 2.07833 R121 2.06595 0.00002 0.00004 0.00007 0.00011 2.06605 R122 2.90317 -0.00007 0.00004 -0.00014 -0.00010 2.90307 R123 2.06249 -0.00002 -0.00002 -0.00004 -0.00007 2.06242 R124 2.06643 -0.00001 0.00005 -0.00003 0.00002 2.06645 R125 2.07010 0.00000 -0.00000 0.00000 0.00000 2.07010 R126 2.07273 -0.00001 -0.00002 -0.00001 -0.00002 2.07271 R127 2.58798 -0.00012 -0.00006 -0.00028 -0.00034 2.58764 R128 2.58886 0.00052 0.00007 0.00024 0.00031 2.58917 R129 2.75625 -0.00008 -0.00004 0.00007 0.00003 2.75628 R130 2.58469 0.00012 0.00022 -0.00001 0.00021 2.58490 R131 2.83477 -0.00004 0.00005 -0.00006 -0.00002 2.83475 R132 2.77333 0.00041 0.00003 -0.00008 -0.00006 2.77327 R133 2.83778 0.00014 0.00049 0.00012 0.00060 2.83838 R134 2.07820 -0.00001 0.00002 -0.00001 0.00002 2.07821 R135 2.07715 0.00000 -0.00007 0.00003 -0.00004 2.07711 R136 2.06753 0.00001 -0.00011 0.00003 -0.00008 2.06745 R137 2.93143 0.00014 -0.00077 0.00012 -0.00065 2.93078 R138 2.07545 0.00001 -0.00031 0.00012 -0.00019 2.07526 R139 2.07540 -0.00002 0.00009 -0.00003 0.00006 2.07547 R140 2.97471 -0.00012 -0.00027 -0.00064 -0.00091 2.97380 R141 2.07551 -0.00003 0.00101 -0.00018 0.00084 2.07635 R142 2.07210 0.00001 -0.00030 0.00006 -0.00024 2.07186 R143 2.36607 -0.00012 -0.00017 0.00008 -0.00009 2.36598 R144 2.39183 0.00012 0.00026 0.00016 0.00042 2.39224 R145 2.33431 -0.00015 0.00033 -0.00010 0.00024 2.33455 R146 2.87204 0.00016 -0.00062 0.00033 -0.00030 2.87174 R147 2.06937 0.00008 0.00012 0.00006 0.00018 2.06955 R148 2.06910 -0.00027 0.00051 -0.00022 0.00029 2.06939 R149 2.07891 -0.00016 -0.00031 0.00009 -0.00023 2.07868 R150 1.91094 0.00004 0.00060 -0.00003 0.00057 1.91151 R151 1.90713 0.00003 0.00067 -0.00002 0.00065 1.90778 R152 2.31315 -0.00003 0.00019 -0.00005 0.00013 2.31328 R153 2.87833 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0.00055 -0.00015 1.02350 D385 3.10583 0.00016 -0.00063 0.00045 -0.00018 3.10565 D386 3.10534 0.00000 -0.00057 0.00015 -0.00042 3.10492 D387 -1.09436 0.00001 -0.00071 0.00025 -0.00046 -1.09482 D388 0.98782 0.00000 -0.00065 0.00016 -0.00049 0.98733 D389 0.01988 0.00002 -0.00076 0.00132 0.00055 0.02044 D390 -3.11658 0.00002 0.00092 0.00098 0.00190 -3.11468 D391 -3.13564 -0.00004 -0.00148 0.00052 -0.00097 -3.13661 D392 0.01108 -0.00004 0.00019 0.00018 0.00037 0.01146 D393 -0.04805 0.00027 -0.00266 -0.00057 -0.00324 -0.05128 D394 3.11103 -0.00001 -0.00227 -0.00071 -0.00298 3.10805 D395 3.10765 0.00033 -0.00192 0.00024 -0.00168 3.10597 D396 -0.01646 0.00005 -0.00152 0.00010 -0.00142 -0.01788 D397 -3.13790 0.00002 0.00293 -0.00074 0.00218 -3.13572 D398 0.01432 0.00000 0.00104 -0.00007 0.00097 0.01529 D399 -0.00138 0.00002 0.00127 -0.00041 0.00086 -0.00052 D400 -3.13234 0.00000 -0.00062 0.00026 -0.00036 -3.13270 D401 -0.00829 0.00001 -0.00206 0.00044 -0.00162 -0.00991 D402 3.13338 -0.00008 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0.83400 D420 2.88706 -0.00009 -0.00855 -0.00115 -0.00969 2.87737 D421 1.89698 0.00018 -0.03084 0.00692 -0.02393 1.87305 D422 -2.28198 0.00021 -0.03746 0.00833 -0.02914 -2.31112 D423 -0.24757 0.00020 -0.03909 0.00883 -0.03026 -0.27783 D424 -0.21904 0.00003 -0.03208 0.00692 -0.02516 -0.24420 D425 1.88519 0.00006 -0.03870 0.00833 -0.03037 1.85482 D426 -2.36358 0.00005 -0.04033 0.00883 -0.03150 -2.39508 D427 -2.23705 0.00006 -0.03165 0.00699 -0.02466 -2.26171 D428 -0.13283 0.00009 -0.03827 0.00840 -0.02987 -0.16270 D429 1.90159 0.00008 -0.03990 0.00890 -0.03100 1.87059 D430 3.13466 -0.00041 0.02450 -0.00220 0.02230 -3.12623 D431 -0.01470 0.00045 0.02145 0.00614 0.02759 0.01289 D432 1.00053 -0.00049 0.03223 -0.00415 0.02808 1.02861 D433 -2.14883 0.00037 0.02918 0.00419 0.03337 -2.11546 D434 -0.97323 -0.00039 0.03103 -0.00370 0.02733 -0.94590 D435 2.16059 0.00047 0.02799 0.00464 0.03262 2.19321 D436 -2.49667 -0.00002 -0.00177 -0.00010 -0.00188 -2.49855 D437 -0.37967 0.00010 -0.00674 0.00207 -0.00467 -0.38434 D438 1.71479 0.00026 -0.00833 0.00281 -0.00552 1.70927 D439 0.62366 -0.00021 0.00647 -0.00752 -0.00106 0.62260 D440 2.74066 -0.00009 0.00150 -0.00536 -0.00385 2.73681 D441 -1.44806 0.00007 -0.00009 -0.00461 -0.00470 -1.45276 D442 -2.28511 -0.00004 -0.02961 -0.00264 -0.03225 -2.31736 D443 -0.15710 -0.00006 -0.02837 -0.00289 -0.03126 -0.18836 D444 1.96016 -0.00006 -0.03031 -0.00275 -0.03305 1.92711 D445 0.83846 0.00000 -0.02820 -0.00164 -0.02984 0.80862 D446 2.96648 -0.00002 -0.02696 -0.00190 -0.02886 2.93762 D447 -1.19945 -0.00002 -0.02890 -0.00175 -0.03065 -1.23010 D448 -1.22376 -0.00006 -0.07549 -0.00224 -0.07772 -1.30148 D449 0.87129 -0.00005 -0.07482 -0.00261 -0.07744 0.79385 D450 2.97061 0.00003 -0.06990 -0.00238 -0.07229 2.89832 D451 1.90587 -0.00012 -0.08123 -0.00246 -0.08368 1.82219 D452 -2.28226 -0.00011 -0.08056 -0.00284 -0.08341 -2.36566 D453 -0.18295 -0.00004 -0.07565 -0.00261 -0.07825 -0.26120 Item Value Threshold Converged? Maximum Force 0.002810 0.002500 NO RMS Force 0.000393 0.001667 YES Maximum Displacement 0.130738 0.010000 NO RMS Displacement 0.016290 0.006667 NO Predicted change in Energy=-4.796500D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 15:34:13 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.703368 -1.623799 2.387470 2 1 0 16.399233 -1.950019 1.669945 3 6 0 15.019831 -0.360707 2.176688 4 1 0 15.008195 0.214534 3.109288 5 6 0 15.715460 0.443103 1.058815 6 1 0 15.868853 -0.227195 0.203127 7 1 0 15.041421 1.245919 0.740266 8 6 0 17.096822 1.001761 1.405260 9 1 0 17.750571 0.199700 1.751068 10 1 0 17.557499 1.436483 0.513529 11 16 0 17.156902 2.280429 2.733213 12 6 0 16.079553 3.555566 1.995908 13 1 0 15.042587 3.209823 1.977362 14 1 0 16.160067 4.441007 2.629368 15 1 0 16.417040 3.809251 0.986785 16 6 0 13.533180 -0.511950 1.791629 17 8 0 12.732373 0.411602 1.910596 18 7 0 21.415729 10.696251 -0.031122 19 1 0 21.211217 10.613531 -1.022136 20 6 0 21.154916 9.477978 0.734877 21 1 0 20.168676 9.524353 1.207725 22 6 0 21.235793 8.256923 -0.205718 23 1 0 22.243167 8.189239 -0.629756 24 1 0 21.050817 7.340687 0.362754 25 16 0 20.062251 8.290828 -1.611896 26 6 0 22.155684 9.258890 1.882701 27 8 0 21.777818 8.682577 2.906574 28 7 0 21.322297 9.403971 6.136978 29 1 0 20.356971 9.372298 5.833993 30 6 0 21.776926 8.350044 7.027866 31 1 0 22.017675 8.770366 8.010797 32 6 0 20.708597 7.251678 7.164319 33 1 0 20.539922 6.766411 6.198330 34 1 0 21.072552 6.499516 7.869508 35 16 0 19.094522 7.934765 7.729993 36 6 0 23.091001 7.707572 6.544772 37 8 0 23.951709 7.347491 7.355872 38 7 0 23.203092 7.519209 5.206691 39 1 0 22.559372 7.985049 4.562923 40 6 0 24.433913 6.980824 4.636811 41 1 0 24.825815 6.264054 5.364848 42 6 0 24.198345 6.289175 3.279612 43 1 0 23.870530 7.037556 2.555911 44 1 0 25.172972 5.932453 2.919487 45 6 0 23.205329 5.170247 3.298376 46 7 0 23.527548 3.857499 3.616860 47 1 0 24.441670 3.506252 3.859813 48 6 0 22.398529 3.103900 3.517973 49 1 0 22.359580 2.040465 3.699878 50 7 0 21.374544 3.855935 3.161154 51 6 0 21.860535 5.139215 3.023436 52 1 0 21.213701 5.958173 2.749602 53 6 0 25.429720 8.156132 4.514731 54 8 0 25.605443 8.789089 3.470055 55 26 0 19.471073 3.178843 2.890271 56 6 0 20.406989 -0.025720 3.675595 57 6 0 20.168599 2.567682 -0.392346 58 6 0 18.496090 6.379679 2.091252 59 6 0 18.874744 3.812058 6.183600 60 7 0 20.161382 1.593960 1.850872 61 6 0 20.413528 0.333894 2.327362 62 6 0 20.727314 -0.591256 1.234294 63 6 0 20.738968 0.165211 0.094929 64 6 0 20.362213 1.518651 0.493982 65 6 0 20.990088 -0.276534 -1.315956 66 6 0 20.804307 -2.085286 1.375030 67 6 0 19.388945 -2.708890 1.458951 68 6 0 18.547588 -2.550588 0.163759 69 8 0 19.143618 -2.657525 -0.929605 70 8 0 17.293145 -2.353924 0.321248 71 7 0 19.326613 4.270299 1.167842 72 6 0 19.681211 3.843590 -0.084692 73 6 0 19.475817 4.889307 -1.062160 74 6 0 18.985737 5.977368 -0.367496 75 6 0 18.910950 5.569777 1.031223 76 6 0 19.755732 4.756528 -2.532340 77 6 0 18.595253 7.325486 -0.886841 78 6 0 17.516650 7.309040 -1.979453 79 7 0 18.765431 4.778361 3.938199 80 6 0 18.442853 6.016953 3.437618 81 6 0 18.066426 6.918725 4.505956 82 6 0 18.159191 6.192328 5.674477 83 6 0 18.611004 4.858739 5.293334 84 6 0 17.704510 8.363328 4.306393 85 6 0 17.899471 6.617752 7.087907 86 6 0 16.483165 7.151235 7.351535 87 7 0 19.627638 2.109078 4.593883 88 6 0 19.345011 2.546352 5.860355 89 6 0 19.613979 1.498742 6.838909 90 6 0 20.066360 0.412127 6.141993 91 6 0 20.053231 0.813920 4.730576 92 6 0 19.401355 1.642558 8.316868 93 6 0 20.501026 -0.925988 6.667854 94 6 0 19.547951 -2.110026 6.359631 95 6 0 20.077568 -3.116072 5.271604 96 8 0 19.297522 -4.060739 5.013361 97 8 0 21.216044 -2.870931 4.775283 98 1 0 19.970255 2.484496 8.737492 99 1 0 18.344009 1.818248 8.560388 100 1 0 19.710402 0.737133 8.847563 101 1 0 18.439959 8.865987 3.663607 102 1 0 16.723879 8.483285 3.823131 103 1 0 17.675340 8.905740 5.255215 104 1 0 20.622028 4.111281 -2.714901 105 1 0 18.908863 4.309641 -3.073304 106 1 0 19.969457 5.728090 -2.987891 107 1 0 20.054099 -0.527657 -1.826379 108 1 0 21.523315 0.493851 -1.890985 109 1 0 21.583552 -1.193635 -1.331175 110 1 0 19.372213 -2.694681 7.273174 111 1 0 18.559887 -1.754806 6.044038 112 1 0 16.260489 8.036561 6.749542 113 1 0 15.756509 6.373841 7.091459 114 1 0 16.349403 7.409686 8.409053 115 1 0 17.841786 6.751871 -2.862273 116 1 0 16.620621 6.817979 -1.584921 117 1 0 17.248033 8.326284 -2.289796 118 1 0 19.502463 -3.779527 1.676747 119 1 0 18.852402 -2.293833 2.317373 120 1 0 21.462133 -1.209752 6.218690 121 1 0 20.656979 -0.833030 7.751033 122 1 0 21.307518 -2.510984 0.500734 123 1 0 21.355507 -2.373435 2.277989 124 1 0 18.697746 3.994519 7.238355 125 1 0 18.189772 7.394562 1.858524 126 1 0 20.375191 2.360322 -1.436821 127 1 0 20.703976 -1.042819 3.933793 128 1 0 18.053581 5.764186 7.750325 129 1 0 18.227790 7.944845 -0.065426 130 6 0 15.463892 -2.358489 3.515108 131 8 0 14.638686 -2.012332 4.366809 132 6 0 16.270359 -3.642114 3.621348 133 1 0 15.638730 -4.412180 4.076778 134 1 0 16.618790 -3.978289 2.639119 135 1 0 17.161898 -3.522924 4.254538 136 7 0 13.207330 -1.707647 1.218130 137 1 0 13.861638 -2.472418 1.319108 138 1 0 12.226016 -1.915452 1.103944 139 6 0 21.221052 11.932811 0.534984 140 8 0 21.086626 12.095053 1.740853 141 6 0 21.204244 13.102378 -0.440613 142 1 0 21.844638 13.897746 -0.049379 143 1 0 21.534652 12.834453 -1.449038 144 1 0 20.184680 13.499571 -0.498153 145 7 0 23.432470 9.620008 1.642095 146 1 0 24.174263 9.405510 2.313748 147 1 0 23.652754 10.141556 0.806635 148 6 0 22.057265 10.543663 5.961596 149 8 0 23.193257 10.652094 6.420224 150 6 0 21.381080 11.634437 5.150138 151 1 0 21.371736 11.383777 4.084257 152 1 0 20.341604 11.783607 5.465805 153 1 0 21.937823 12.563602 5.284812 154 7 0 26.073962 8.445380 5.676697 155 1 0 25.644104 8.090844 6.532693 156 1 0 26.495519 9.365616 5.724093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332256 0.0150513 0.0136143 Leave Link 202 at Tue Apr 1 15:34:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18783.2270577835 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 15:34:13 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75312 LenP2D= 218857. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1301 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 15:34:16 2025, MaxMem= 4026531840 cpu: 61.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 15:34:16 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.002643 0.009017 0.000616 Rot= 1.000000 -0.000050 -0.000031 0.000102 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99086627295 Leave Link 401 at Tue Apr 1 15:34:27 2025, MaxMem= 4026531840 cpu: 188.5 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87651349710 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87651349710 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.836 Goal= None Shift= 0.000 GapD= 0.836 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.45D-05 MaxDP=6.92D-03 OVMax= 8.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.45D-05 CP: 1.00D+00 E= -5072.87949671549 Delta-E= -0.002983218390 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87949671549 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.700D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.699D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=9.72D-04 DE=-2.98D-03 OVMax= 2.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.07D+00 E= -5072.87950181258 Delta-E= -0.000005097088 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87950181258 IErMin= 3 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 2.31D-05 IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01 Coeff-Com: -0.512D-01 0.655D+00 0.396D+00 Coeff-En: 0.000D+00 0.449D+00 0.551D+00 Coeff: -0.248D-01 0.549D+00 0.476D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.32D-06 MaxDP=7.37D-04 DE=-5.10D-06 OVMax= 4.47D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.36D-06 CP: 1.00D+00 1.09D+00 2.83D-01 E= -5072.87951948161 Delta-E= -0.000017669034 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87951948161 IErMin= 4 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 2.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.254D-01 0.288D+00 0.373D+00 0.364D+00 Coeff-En: 0.000D+00 0.000D+00 0.387D+00 0.613D+00 Coeff: -0.253D-01 0.288D+00 0.373D+00 0.364D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=3.76D-04 DE=-1.77D-05 OVMax= 2.64D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.09D+00 5.27D-01 3.75D-01 E= -5072.87953932524 Delta-E= -0.000019843628 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87953932524 IErMin= 5 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.106D+00 0.210D+00 0.264D+00 0.431D+00 Coeff: -0.102D-01 0.106D+00 0.210D+00 0.264D+00 0.431D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.11D-04 DE=-1.98D-05 OVMax= 6.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.87D-07 CP: 1.00D+00 1.09D+00 5.14D-01 4.97D-01 5.76D-01 E= -5072.87954047946 Delta-E= -0.000001154222 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87954047946 IErMin= 6 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.134D-01 0.704D-01 0.112D+00 0.307D+00 0.499D+00 Coeff: -0.189D-02 0.134D-01 0.704D-01 0.112D+00 0.307D+00 0.499D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=6.85D-05 DE=-1.15D-06 OVMax= 1.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.09D+00 5.28D-01 4.90D-01 6.65D-01 CP: 6.66D-01 E= -5072.87954065369 Delta-E= -0.000000174234 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87954065369 IErMin= 7 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.794D-02 0.134D-01 0.318D-01 0.133D+00 0.326D+00 Coeff-Com: 0.503D+00 Coeff: 0.349D-03-0.794D-02 0.134D-01 0.318D-01 0.133D+00 0.326D+00 Coeff: 0.503D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=6.16D-05 DE=-1.74D-07 OVMax= 8.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.09D+00 5.29D-01 4.97D-01 6.79D-01 CP: 7.81D-01 8.29D-01 E= -5072.87954068361 Delta-E= -0.000000029915 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87954068361 IErMin= 7 ErrMin= 3.56D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-03-0.886D-02-0.101D-02 0.708D-02 0.566D-01 0.177D+00 Coeff-Com: 0.409D+00 0.359D+00 Coeff: 0.606D-03-0.886D-02-0.101D-02 0.708D-02 0.566D-01 0.177D+00 Coeff: 0.409D+00 0.359D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=4.57D-05 DE=-2.99D-08 OVMax= 5.42D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.09D+00 5.29D-01 4.99D-01 6.89D-01 CP: 8.16D-01 1.01D+00 8.94D-01 E= -5072.87954069617 Delta-E= -0.000000012562 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87954069617 IErMin= 9 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03-0.552D-02-0.740D-02-0.781D-02-0.408D-02 0.307D-01 Coeff-Com: 0.188D+00 0.380D+00 0.425D+00 Coeff: 0.468D-03-0.552D-02-0.740D-02-0.781D-02-0.408D-02 0.307D-01 Coeff: 0.188D+00 0.380D+00 0.425D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.43D-05 DE=-1.26D-08 OVMax= 6.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.63D-08 CP: 1.00D+00 1.09D+00 5.29D-01 5.01D-01 7.02D-01 CP: 8.44D-01 1.20D+00 1.14D+00 9.18D-01 E= -5072.87954070731 Delta-E= -0.000000011139 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87954070731 IErMin=10 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 6.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-04 0.585D-03-0.709D-02-0.134D-01-0.456D-01-0.966D-01 Coeff-Com: -0.994D-01 0.135D+00 0.454D+00 0.673D+00 Coeff: 0.619D-04 0.585D-03-0.709D-02-0.134D-01-0.456D-01-0.966D-01 Coeff: -0.994D-01 0.135D+00 0.454D+00 0.673D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=5.41D-05 DE=-1.11D-08 OVMax= 9.15D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.09D+00 5.30D-01 5.02D-01 7.13D-01 CP: 9.11D-01 1.39D+00 1.62D+00 1.30D+00 7.90D-01 E= -5072.87954071579 Delta-E= -0.000000008480 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87954071579 IErMin=11 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-03 0.419D-02-0.250D-02-0.861D-02-0.438D-01-0.117D+00 Coeff-Com: -0.220D+00-0.973D-01 0.192D+00 0.676D+00 0.617D+00 Coeff: -0.237D-03 0.419D-02-0.250D-02-0.861D-02-0.438D-01-0.117D+00 Coeff: -0.220D+00-0.973D-01 0.192D+00 0.676D+00 0.617D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=4.90D-05 DE=-8.48D-09 OVMax= 8.00D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 1.00D+00 1.09D+00 5.31D-01 5.05D-01 7.22D-01 CP: 9.57D-01 1.62D+00 1.91D+00 1.75D+00 1.30D+00 CP: 6.99D-01 E= -5072.87954072025 Delta-E= -0.000000004464 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87954072025 IErMin=12 ErrMin= 3.70D-07 ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.301D-02-0.406D-04-0.294D-02-0.206D-01-0.611D-01 Coeff-Com: -0.138D+00-0.108D+00 0.140D-01 0.323D+00 0.468D+00 0.524D+00 Coeff: -0.195D-03 0.301D-02-0.406D-04-0.294D-02-0.206D-01-0.611D-01 Coeff: -0.138D+00-0.108D+00 0.140D-01 0.323D+00 0.468D+00 0.524D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=1.80D-05 DE=-4.46D-09 OVMax= 2.81D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.09D+00 5.31D-01 5.05D-01 7.26D-01 CP: 9.74D-01 1.68D+00 2.06D+00 1.86D+00 1.43D+00 CP: 9.75D-01 6.65D-01 E= -5072.87954072105 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87954072105 IErMin=13 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.795D-04 0.110D-02 0.542D-03-0.112D-04-0.393D-02-0.147D-01 Coeff-Com: -0.439D-01-0.513D-01-0.365D-01 0.620D-01 0.179D+00 0.369D+00 Coeff-Com: 0.539D+00 Coeff: -0.795D-04 0.110D-02 0.542D-03-0.112D-04-0.393D-02-0.147D-01 Coeff: -0.439D-01-0.513D-01-0.365D-01 0.620D-01 0.179D+00 0.369D+00 Coeff: 0.539D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=6.72D-06 DE=-7.97D-10 OVMax= 7.57D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.23D-09 CP: 1.00D+00 1.09D+00 5.31D-01 5.05D-01 7.27D-01 CP: 9.80D-01 1.70D+00 2.10D+00 1.92D+00 1.48D+00 CP: 1.01D+00 8.67D-01 7.44D-01 E= -5072.87954072177 Delta-E= -0.000000000717 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87954072177 IErMin=14 ErrMin= 8.64D-08 ErrMax= 8.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 6.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-05-0.184D-04 0.337D-03 0.678D-03 0.245D-02 0.529D-02 Coeff-Com: 0.523D-02-0.682D-02-0.289D-01-0.384D-01 0.329D-02 0.118D+00 Coeff-Com: 0.355D+00 0.585D+00 Coeff: -0.458D-05-0.184D-04 0.337D-03 0.678D-03 0.245D-02 0.529D-02 Coeff: 0.523D-02-0.682D-02-0.289D-01-0.384D-01 0.329D-02 0.118D+00 Coeff: 0.355D+00 0.585D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=3.13D-06 DE=-7.17D-10 OVMax= 3.51D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.90D-09 CP: 1.00D+00 1.09D+00 5.31D-01 5.05D-01 7.28D-01 CP: 9.81D-01 1.71D+00 2.11D+00 1.93D+00 1.50D+00 CP: 1.04D+00 9.05D-01 9.55D-01 9.25D-01 E= -5072.87954072056 Delta-E= 0.000000001204 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87954072177 IErMin=15 ErrMin= 4.33D-08 ErrMax= 4.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.206D-03 0.104D-03 0.401D-03 0.215D-02 0.576D-02 Coeff-Com: 0.110D-01 0.559D-02-0.115D-01-0.334D-01-0.313D-01 0.402D-02 Coeff-Com: 0.118D+00 0.366D+00 0.563D+00 Coeff: 0.111D-04-0.206D-03 0.104D-03 0.401D-03 0.215D-02 0.576D-02 Coeff: 0.110D-01 0.559D-02-0.115D-01-0.334D-01-0.313D-01 0.402D-02 Coeff: 0.118D+00 0.366D+00 0.563D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=1.46D-06 DE= 1.20D-09 OVMax= 1.69D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.05D-09 CP: 1.00D+00 1.09D+00 5.31D-01 5.05D-01 7.28D-01 CP: 9.82D-01 1.72D+00 2.12D+00 1.94D+00 1.50D+00 CP: 1.05D+00 9.46D-01 1.01D+00 1.16D+00 1.06D+00 E= -5072.87954072088 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.87954072177 IErMin=16 ErrMin= 3.15D-08 ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-13 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-05-0.120D-03-0.611D-04-0.609D-05 0.392D-03 0.158D-02 Coeff-Com: 0.469D-02 0.591D-02 0.373D-02-0.538D-02-0.201D-01-0.422D-01 Coeff-Com: -0.633D-01-0.778D-02 0.324D+00 0.798D+00 Coeff: 0.868D-05-0.120D-03-0.611D-04-0.609D-05 0.392D-03 0.158D-02 Coeff: 0.469D-02 0.591D-02 0.373D-02-0.538D-02-0.201D-01-0.422D-01 Coeff: -0.633D-01-0.778D-02 0.324D+00 0.798D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.56D-06 DE=-3.20D-10 OVMax= 1.75D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.19D-09 CP: 1.00D+00 1.09D+00 5.31D-01 5.05D-01 7.28D-01 CP: 9.82D-01 1.72D+00 2.12D+00 1.94D+00 1.51D+00 CP: 1.06D+00 9.71D-01 1.10D+00 1.38D+00 1.52D+00 CP: 1.33D+00 E= -5072.87954072150 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -5072.87954072177 IErMin=17 ErrMin= 2.12D-08 ErrMax= 2.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 9.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-06 0.454D-04-0.109D-03-0.260D-03-0.110D-02-0.255D-02 Coeff-Com: -0.369D-02 0.933D-03 0.996D-02 0.179D-01 0.534D-02-0.350D-01 Coeff-Com: -0.125D+00-0.243D+00-0.111D+00 0.602D+00 0.886D+00 Coeff: -0.738D-06 0.454D-04-0.109D-03-0.260D-03-0.110D-02-0.255D-02 Coeff: -0.369D-02 0.933D-03 0.996D-02 0.179D-01 0.534D-02-0.350D-01 Coeff: -0.125D+00-0.243D+00-0.111D+00 0.602D+00 0.886D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=1.70D-06 DE=-6.18D-10 OVMax= 1.91D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 7.18D-10 CP: 1.00D+00 1.09D+00 5.31D-01 5.05D-01 7.28D-01 CP: 9.82D-01 1.72D+00 2.12D+00 1.94D+00 1.51D+00 CP: 1.07D+00 1.00D+00 1.19D+00 1.62D+00 2.00D+00 CP: 2.05D+00 1.22D+00 E= -5072.87954072277 Delta-E= -0.000000001273 Rises=F Damp=F DIIS: error= 9.19D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.87954072277 IErMin=18 ErrMin= 9.19D-09 ErrMax= 9.19D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 4.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-05 0.678D-04-0.510D-04-0.166D-03-0.833D-03-0.219D-02 Coeff-Com: -0.394D-02-0.154D-02 0.543D-02 0.132D-01 0.104D-01-0.849D-02 Coeff-Com: -0.600D-01-0.155D+00-0.177D+00 0.118D+00 0.579D+00 0.683D+00 Coeff: -0.326D-05 0.678D-04-0.510D-04-0.166D-03-0.833D-03-0.219D-02 Coeff: -0.394D-02-0.154D-02 0.543D-02 0.132D-01 0.104D-01-0.849D-02 Coeff: -0.600D-01-0.155D+00-0.177D+00 0.118D+00 0.579D+00 0.683D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.64D-09 MaxDP=7.62D-07 DE=-1.27D-09 OVMax= 8.66D-07 SCF Done: E(RB3LYP) = -5072.87954072 A.U. after 18 cycles NFock= 18 Conv=0.16D-08 -V/T= 2.0158 KE= 4.994055656290D+03 PE=-4.955091600659D+04 EE= 2.070075375180D+04 Leave Link 502 at Tue Apr 1 15:41:19 2025, MaxMem= 4026531840 cpu: 7407.7 elap: 412.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 15:41:20 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75312 LenP2D= 218857. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 15:41:20 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 15:41:20 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 15:42:39 2025, MaxMem= 4026531840 cpu: 1414.9 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04090239D+01 5.17944348D-01-1.30521312D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000860933 -0.000425894 0.000570184 2 1 0.000060356 0.000349916 0.000485840 3 6 0.000535267 0.000147276 0.000277492 4 1 -0.000102050 -0.000034043 0.000020674 5 6 -0.000152514 0.000213603 -0.000392303 6 1 0.000040332 0.000065386 -0.000014311 7 1 0.000047990 -0.000032945 0.000027987 8 6 0.000055191 -0.000240060 0.000246976 9 1 -0.000032813 -0.000004558 -0.000077418 10 1 0.000031480 -0.000033627 0.000033609 11 16 -0.000183985 -0.000248937 -0.000138560 12 6 0.000103990 0.000045794 -0.000120536 13 1 0.000006834 0.000029255 -0.000024783 14 1 0.000015015 0.000026796 0.000035537 15 1 -0.000006508 0.000003846 -0.000029329 16 6 0.000088155 -0.000067817 -0.000213159 17 8 0.000044972 0.000074504 0.000018569 18 7 0.000157719 -0.000302019 -0.000108264 19 1 -0.000150754 -0.000002364 -0.000035901 20 6 -0.000028100 0.000189104 0.000006362 21 1 0.000045523 -0.000089770 0.000024520 22 6 0.000028667 -0.000151028 0.000022001 23 1 0.000013250 -0.000032491 -0.000046570 24 1 -0.000070890 0.000010809 -0.000003790 25 16 0.000324671 0.000350005 -0.000261527 26 6 0.000094402 0.000118736 0.000114643 27 8 -0.000136695 0.000121788 -0.000054308 28 7 0.000035069 -0.000125474 -0.000230672 29 1 -0.000087104 0.000008986 0.000109372 30 6 0.000001634 0.000094767 0.000104592 31 1 0.000047504 -0.000046938 -0.000049483 32 6 -0.000168373 -0.000065759 0.000075326 33 1 -0.000000795 -0.000013795 -0.000006462 34 1 0.000029720 0.000032535 -0.000018005 35 16 0.000122832 0.000083233 0.000040523 36 6 -0.000113429 0.000296462 -0.000334784 37 8 -0.000080587 -0.000230579 0.000179098 38 7 -0.000027966 0.000211096 0.000110810 39 1 0.000108460 -0.000196841 0.000067566 40 6 0.000062271 -0.000112387 -0.000078755 41 1 0.000032555 0.000019265 0.000037570 42 6 0.000072665 0.000126230 -0.000093638 43 1 -0.000043804 -0.000084635 0.000108298 44 1 -0.000036870 -0.000002300 0.000004549 45 6 0.000062666 -0.000098441 0.000049034 46 7 0.000006199 -0.000031935 0.000083551 47 1 -0.000006961 0.000014039 0.000014182 48 6 -0.000046331 -0.000036038 -0.000131121 49 1 -0.000006522 0.000007766 0.000026400 50 7 -0.000083390 0.000187163 0.000104034 51 6 0.000042866 0.000008314 -0.000025681 52 1 0.000026398 0.000004311 0.000009414 53 6 0.000167038 0.000046461 0.000078335 54 8 -0.000039235 0.000052438 -0.000107736 55 26 -0.000059573 0.000286158 -0.000155587 56 6 -0.000162517 -0.000004116 0.000011102 57 6 -0.000007934 -0.000014236 0.000209485 58 6 -0.000233702 0.000007510 0.000199546 59 6 -0.000064117 0.000050044 0.000096152 60 7 0.000072247 0.000041872 0.000280787 61 6 -0.000011139 0.000133368 -0.000142281 62 6 -0.000152805 0.000091036 0.000143296 63 6 -0.000044715 0.000068453 -0.000089626 64 6 0.000236174 -0.000190083 -0.000258328 65 6 -0.000101487 0.000245582 -0.000231776 66 6 0.000097666 -0.000058032 -0.000087173 67 6 0.000048372 0.000190245 -0.000100547 68 6 -0.000249575 -0.000115069 0.000116102 69 8 0.000083738 -0.000099064 -0.000091438 70 8 0.000213453 -0.000215629 -0.000863519 71 7 -0.000165916 0.000301310 0.000365867 72 6 -0.000197748 -0.000153527 -0.000398356 73 6 0.000064951 -0.000231408 0.000130165 74 6 0.000062801 0.000542487 -0.000001680 75 6 0.000374857 -0.000189837 -0.000181873 76 6 0.000013964 0.000058069 -0.000000915 77 6 -0.000529450 -0.000780057 0.000415091 78 6 0.000093857 0.000122238 -0.000090564 79 7 0.000054470 -0.000100183 0.000386611 80 6 0.000209728 0.000181848 -0.000399167 81 6 -0.000233956 -0.000112750 0.000191933 82 6 0.000237065 0.000213425 0.000138597 83 6 -0.000120801 -0.000168655 -0.000313910 84 6 0.000070142 0.000081856 -0.000101376 85 6 -0.000286962 -0.000275707 -0.000157957 86 6 0.000080005 0.000083303 -0.000048275 87 7 -0.000230609 -0.000214060 0.000003746 88 6 0.000111426 0.000098034 -0.000012084 89 6 0.000133310 0.000081621 -0.000063665 90 6 -0.000106746 0.000030520 0.000285133 91 6 0.000072069 0.000136046 -0.000013693 92 6 0.000004736 0.000004773 -0.000010681 93 6 0.000101265 0.000060565 -0.000138789 94 6 0.000230883 -0.000403191 0.000906150 95 6 -0.000522124 0.000474815 -0.001137941 96 8 0.000156865 -0.000111976 0.000564052 97 8 0.000219788 -0.000369770 0.000468508 98 1 -0.000000899 -0.000004502 -0.000009048 99 1 -0.000008531 -0.000006101 -0.000002885 100 1 0.000014047 -0.000020840 0.000000592 101 1 0.000012690 -0.000056672 0.000019733 102 1 -0.000005209 0.000021042 0.000010682 103 1 -0.000030147 -0.000005292 0.000031112 104 1 0.000045080 0.000012988 0.000003198 105 1 0.000026891 -0.000031409 0.000004624 106 1 -0.000023225 0.000005328 0.000000409 107 1 -0.000032297 -0.000173176 0.000210167 108 1 0.000010147 -0.000054608 0.000039829 109 1 0.000290816 -0.000017849 -0.000015877 110 1 -0.000190066 0.000083129 -0.000157131 111 1 0.000037537 -0.000050410 -0.000289175 112 1 -0.000000404 -0.000007969 0.000018294 113 1 0.000001122 -0.000010851 0.000015305 114 1 0.000010602 -0.000008148 -0.000000784 115 1 -0.000005101 0.000001354 0.000002826 116 1 -0.000030230 -0.000006157 -0.000006290 117 1 0.000007023 -0.000001928 0.000030914 118 1 0.000048525 -0.000059399 -0.000153447 119 1 -0.000054268 0.000086763 -0.000035954 120 1 0.000021311 0.000107081 -0.000086594 121 1 0.000000316 -0.000064055 -0.000011486 122 1 0.000011510 0.000013608 -0.000050612 123 1 -0.000048829 -0.000026704 -0.000031785 124 1 0.000003583 -0.000004799 -0.000006738 125 1 0.000081250 0.000018068 0.000000008 126 1 -0.000034117 0.000008816 -0.000008461 127 1 0.000133722 0.000025948 -0.000011267 128 1 -0.000063988 -0.000000631 -0.000008542 129 1 0.000078082 0.000069995 -0.000048301 130 6 0.000238711 0.000638554 0.000157757 131 8 0.000076591 -0.000194685 -0.000068802 132 6 -0.000135768 -0.000367639 -0.001047180 133 1 0.000172705 0.000039930 0.000362486 134 1 -0.000008190 0.000074273 0.000334389 135 1 -0.000236602 -0.000131455 0.000189582 136 7 -0.000097249 -0.000175882 0.000515451 137 1 0.000081930 0.000026219 -0.000106478 138 1 0.000004557 0.000067471 -0.000188229 139 6 0.000136258 0.000288091 0.000451143 140 8 -0.000010671 -0.000058405 -0.000065368 141 6 -0.000083978 -0.000004054 -0.000064313 142 1 -0.000020855 -0.000029497 0.000039676 143 1 0.000021007 -0.000020976 0.000013348 144 1 -0.000018843 0.000027301 -0.000083189 145 7 -0.000020501 -0.000158522 0.000085875 146 1 -0.000165747 0.000007631 -0.000062568 147 1 0.000038253 0.000032808 0.000021223 148 6 0.000171356 -0.000037497 0.000034554 149 8 -0.000056260 0.000110280 -0.000063507 150 6 -0.000151729 -0.000047434 0.000125844 151 1 0.000066655 -0.000062783 -0.000149621 152 1 0.000068339 0.000052331 -0.000088835 153 1 -0.000023509 0.000104358 0.000022170 154 7 -0.000237926 0.000148851 -0.000109110 155 1 0.000212630 -0.000104281 0.000007373 156 1 0.000064856 -0.000074646 -0.000028068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137941 RMS 0.000187973 Leave Link 716 at Tue Apr 1 15:42:39 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002585408 RMS 0.000363641 Search for a local minimum. Step number 30 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36364D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -4.47D-05 DEPred=-4.80D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 6.7272D-01 8.5742D-01 Trust test= 9.33D-01 RLast= 2.86D-01 DXMaxT set to 6.73D-01 ITU= 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 ITU= 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00051 0.00163 0.00231 0.00238 0.00250 Eigenvalues --- 0.00259 0.00264 0.00268 0.00279 0.00299 Eigenvalues --- 0.00306 0.00328 0.00348 0.00397 0.00431 Eigenvalues --- 0.00459 0.00498 0.00536 0.00583 0.00677 Eigenvalues --- 0.00698 0.00757 0.00768 0.00780 0.00782 Eigenvalues --- 0.00829 0.00869 0.00942 0.00954 0.01002 Eigenvalues --- 0.01051 0.01080 0.01096 0.01137 0.01150 Eigenvalues --- 0.01196 0.01243 0.01259 0.01322 0.01336 Eigenvalues --- 0.01352 0.01377 0.01398 0.01414 0.01420 Eigenvalues --- 0.01464 0.01500 0.01508 0.01538 0.01571 Eigenvalues --- 0.01588 0.01595 0.01629 0.01641 0.01675 Eigenvalues --- 0.01686 0.01750 0.01778 0.01830 0.01907 Eigenvalues --- 0.01919 0.01926 0.01951 0.01963 0.01969 Eigenvalues --- 0.01984 0.01996 0.02022 0.02040 0.02065 Eigenvalues --- 0.02078 0.02113 0.02133 0.02149 0.02157 Eigenvalues --- 0.02165 0.02192 0.02237 0.02255 0.02276 Eigenvalues --- 0.02326 0.02418 0.02424 0.02496 0.02529 Eigenvalues --- 0.02691 0.02821 0.02859 0.02978 0.03037 Eigenvalues --- 0.03321 0.03328 0.03456 0.03583 0.03678 Eigenvalues --- 0.03820 0.03973 0.04165 0.04249 0.04267 Eigenvalues --- 0.04347 0.04395 0.04440 0.04611 0.04692 Eigenvalues --- 0.04742 0.04809 0.04929 0.04975 0.05048 Eigenvalues --- 0.05102 0.05162 0.05180 0.05299 0.05336 Eigenvalues --- 0.05351 0.05356 0.05395 0.05442 0.05576 Eigenvalues --- 0.05638 0.05660 0.05673 0.05675 0.05794 Eigenvalues --- 0.05827 0.05940 0.05984 0.06125 0.06213 Eigenvalues --- 0.06391 0.06418 0.06740 0.06751 0.06836 Eigenvalues --- 0.06881 0.06970 0.07023 0.07043 0.07048 Eigenvalues --- 0.07071 0.07077 0.07085 0.07176 0.07180 Eigenvalues --- 0.07215 0.07297 0.07342 0.07356 0.07372 Eigenvalues --- 0.07463 0.07522 0.07536 0.07950 0.08038 Eigenvalues --- 0.08485 0.08781 0.08976 0.09017 0.09478 Eigenvalues --- 0.09602 0.09686 0.09766 0.09881 0.09959 Eigenvalues --- 0.10413 0.11025 0.11227 0.11536 0.11666 Eigenvalues --- 0.11876 0.12199 0.12624 0.12884 0.13044 Eigenvalues --- 0.13138 0.13248 0.13402 0.13462 0.13600 Eigenvalues --- 0.13769 0.14108 0.14409 0.14733 0.15208 Eigenvalues --- 0.15400 0.15645 0.15778 0.15865 0.15903 Eigenvalues --- 0.15924 0.15977 0.15986 0.15992 0.15993 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16014 0.16018 0.16020 0.16039 0.16049 Eigenvalues --- 0.16058 0.16101 0.16131 0.16148 0.16201 Eigenvalues --- 0.16347 0.16418 0.16736 0.17203 0.17404 Eigenvalues --- 0.17499 0.17670 0.17963 0.18433 0.18744 Eigenvalues --- 0.18888 0.19112 0.19342 0.19396 0.19739 Eigenvalues --- 0.20005 0.20012 0.20382 0.20771 0.21180 Eigenvalues --- 0.21209 0.21628 0.22193 0.22253 0.22484 Eigenvalues --- 0.22635 0.22717 0.22888 0.22901 0.23011 Eigenvalues --- 0.23469 0.23554 0.23667 0.23713 0.23730 Eigenvalues --- 0.23772 0.23803 0.23868 0.24044 0.24189 Eigenvalues --- 0.24243 0.24455 0.24670 0.24724 0.24798 Eigenvalues --- 0.24821 0.24857 0.24862 0.24903 0.24922 Eigenvalues --- 0.24936 0.24945 0.24956 0.24962 0.24971 Eigenvalues --- 0.24986 0.24987 0.24993 0.24996 0.24999 Eigenvalues --- 0.25010 0.25023 0.25124 0.25184 0.25307 Eigenvalues --- 0.25407 0.25875 0.26621 0.26818 0.27183 Eigenvalues --- 0.27527 0.27902 0.28087 0.28207 0.28239 Eigenvalues --- 0.28355 0.28460 0.28628 0.28668 0.28724 Eigenvalues --- 0.29105 0.29453 0.29645 0.30013 0.30548 Eigenvalues --- 0.30724 0.30999 0.31227 0.31374 0.31681 Eigenvalues --- 0.31794 0.32004 0.32411 0.32423 0.32463 Eigenvalues --- 0.32522 0.32623 0.32653 0.33337 0.33681 Eigenvalues --- 0.33855 0.33868 0.33886 0.33895 0.33928 Eigenvalues --- 0.33941 0.33952 0.33957 0.33962 0.33969 Eigenvalues --- 0.33971 0.33986 0.34000 0.34063 0.34126 Eigenvalues --- 0.34144 0.34153 0.34173 0.34175 0.34210 Eigenvalues --- 0.34226 0.34239 0.34247 0.34264 0.34275 Eigenvalues --- 0.34306 0.34325 0.34327 0.34334 0.34348 Eigenvalues --- 0.34357 0.34368 0.34372 0.34378 0.34409 Eigenvalues --- 0.34419 0.34425 0.34426 0.34438 0.34449 Eigenvalues --- 0.34454 0.34472 0.34486 0.34522 0.34535 Eigenvalues --- 0.34567 0.34609 0.34616 0.34645 0.34651 Eigenvalues --- 0.34665 0.34683 0.34737 0.34742 0.34771 Eigenvalues --- 0.35010 0.35296 0.35465 0.35548 0.35587 Eigenvalues --- 0.35625 0.36135 0.36223 0.36320 0.36515 Eigenvalues --- 0.37326 0.37397 0.37591 0.37741 0.37883 Eigenvalues --- 0.38741 0.38791 0.39330 0.39418 0.39812 Eigenvalues --- 0.41201 0.41718 0.41806 0.42489 0.43598 Eigenvalues --- 0.43873 0.44329 0.44650 0.44922 0.45250 Eigenvalues --- 0.45374 0.45480 0.45622 0.45923 0.45968 Eigenvalues --- 0.46001 0.46060 0.46101 0.46831 0.47629 Eigenvalues --- 0.48250 0.48372 0.48582 0.48798 0.48959 Eigenvalues --- 0.49064 0.49366 0.49937 0.50993 0.51329 Eigenvalues --- 0.51836 0.52047 0.52439 0.52772 0.52997 Eigenvalues --- 0.53920 0.54427 0.57234 0.58532 0.64146 Eigenvalues --- 0.70683 0.75419 0.77078 0.82597 0.82856 Eigenvalues --- 0.85267 0.88307 0.89808 0.90982 0.91253 Eigenvalues --- 0.91658 0.92319 0.93016 1.43288 1.56497 Eigenvalues --- 4.72211 27.94473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.07285745D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.47D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4637356021D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 5.82D-06 Info= 0 Equed=N FErr= 1.45D-11 BErr= 7.14D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.74508 0.90583 0.17761 -0.56249 -0.28028 RFO-DIIS coefs: -0.12737 -0.09973 0.18067 0.02937 0.03131 Iteration 1 RMS(Cart)= 0.00701614 RMS(Int)= 0.00005899 Iteration 2 RMS(Cart)= 0.00005441 RMS(Int)= 0.00003099 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003099 ITry= 1 IFail=0 DXMaxC= 6.23D-02 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98690 -0.00040 -0.00043 0.00001 -0.00042 1.98648 R2 2.74307 -0.00017 0.00041 -0.00026 0.00015 2.74322 R3 2.58325 -0.00011 0.00039 -0.00047 -0.00009 2.58317 R4 2.07076 0.00000 -0.00004 0.00000 -0.00004 2.07072 R5 2.91511 0.00100 -0.00031 0.00023 -0.00008 2.91503 R6 2.91611 -0.00012 -0.00037 0.00027 -0.00009 2.91602 R7 2.07443 -0.00002 -0.00011 0.00006 -0.00005 2.07438 R8 2.07036 -0.00006 0.00019 -0.00018 0.00001 2.07037 R9 2.89090 -0.00012 0.00009 -0.00004 0.00005 2.89095 R10 2.06168 -0.00004 0.00007 -0.00012 -0.00005 2.06163 R11 2.06698 -0.00003 0.00006 -0.00004 0.00002 2.06699 R12 3.48554 -0.00080 -0.00005 0.00023 0.00018 3.48572 R13 3.44857 0.00006 -0.00004 0.00008 0.00003 3.44860 R14 4.70052 0.00020 -0.00249 0.00063 -0.00187 4.69866 R15 2.06593 -0.00002 0.00003 -0.00005 -0.00002 2.06591 R16 2.06297 0.00004 -0.00010 0.00009 -0.00001 2.06296 R17 2.06714 0.00003 -0.00006 0.00005 -0.00001 2.06714 R18 2.32090 0.00003 -0.00034 0.00006 -0.00027 2.32063 R19 2.58055 -0.00002 0.00124 -0.00011 0.00113 2.58168 R20 1.91859 0.00007 -0.00021 0.00009 -0.00012 1.91847 R21 2.76376 -0.00016 0.00004 -0.00015 -0.00011 2.76365 R22 2.59619 0.00030 -0.00039 0.00028 -0.00011 2.59608 R23 2.06871 -0.00003 0.00004 -0.00006 -0.00002 2.06869 R24 2.91670 0.00028 -0.00024 0.00020 -0.00005 2.91665 R25 2.90738 -0.00006 0.00033 -0.00028 0.00006 2.90744 R26 2.06939 0.00003 0.00002 -0.00001 0.00001 2.06941 R27 2.06739 0.00000 -0.00002 0.00004 0.00002 2.06741 R28 3.46170 0.00009 0.00010 0.00004 0.00013 3.46183 R29 3.59032 0.00027 -0.00184 0.00153 -0.00031 3.59000 R30 2.33229 -0.00006 0.00008 -0.00004 0.00004 2.33233 R31 2.54831 -0.00018 -0.00013 -0.00013 -0.00025 2.54806 R32 1.91288 0.00005 0.00009 0.00000 0.00009 1.91297 R33 2.74572 0.00014 0.00024 -0.00010 0.00014 2.74586 R34 2.58405 0.00015 0.00011 0.00004 0.00015 2.58420 R35 2.07077 -0.00005 0.00019 -0.00006 0.00013 2.07090 R36 2.90696 0.00028 -0.00030 0.00049 0.00020 2.90715 R37 2.91100 0.00009 -0.00036 -0.00005 -0.00041 2.91059 R38 2.06756 0.00001 -0.00007 0.00003 -0.00004 2.06752 R39 2.06621 -0.00002 -0.00001 -0.00005 -0.00006 2.06615 R40 3.48030 0.00009 0.00021 0.00007 0.00027 3.48057 R41 3.57301 0.00022 -0.00002 0.00068 0.00066 3.57367 R42 2.33621 0.00013 0.00001 0.00009 0.00010 2.33631 R43 2.56231 -0.00010 -0.00008 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-3.11181 0.00007 0.00029 -0.00052 -0.00023 -3.11204 D314 0.01556 -0.00003 0.00002 -0.00011 -0.00009 0.01547 D315 3.13720 0.00028 -0.00080 0.00095 0.00015 3.13735 D316 -0.00168 0.00025 0.00071 -0.00011 0.00060 -0.00108 D317 0.00303 -0.00016 -0.00011 0.00011 0.00000 0.00304 D318 -3.13585 -0.00019 0.00141 -0.00095 0.00046 -3.13540 D319 0.00632 0.00013 0.00011 -0.00017 -0.00006 0.00626 D320 -3.13671 -0.00003 -0.00091 0.00111 0.00019 -3.13652 D321 -3.13813 0.00016 -0.00149 0.00095 -0.00053 -3.13866 D322 0.00202 0.00000 -0.00251 0.00223 -0.00028 0.00174 D323 -0.59745 -0.00002 0.00245 -0.00141 0.00104 -0.59641 D324 1.48477 -0.00002 0.00245 -0.00135 0.00110 1.48587 D325 -2.68888 -0.00000 0.00223 -0.00125 0.00097 -2.68791 D326 2.54749 -0.00006 0.00431 -0.00271 0.00160 2.54909 D327 -1.65348 -0.00006 0.00431 -0.00265 0.00166 -1.65182 D328 0.45605 -0.00004 0.00409 -0.00256 0.00153 0.45759 D329 3.11327 -0.00017 -0.00036 0.00060 0.00024 3.11351 D330 -0.01389 -0.00006 -0.00008 0.00018 0.00009 -0.01380 D331 -0.02695 -0.00002 0.00061 -0.00061 -0.00000 -0.02696 D332 3.12907 0.00009 0.00089 -0.00103 -0.00014 3.12892 D333 -1.12424 -0.00071 0.00245 -0.00162 0.00083 -1.12341 D334 1.00056 -0.00022 0.00273 -0.00210 0.00063 1.00119 D335 3.12199 -0.00008 0.00179 -0.00118 0.00060 3.12259 D336 2.01567 -0.00089 0.00125 -0.00013 0.00112 2.01679 D337 -2.14272 -0.00041 0.00153 -0.00061 0.00092 -2.14180 D338 -0.02129 -0.00026 0.00059 0.00031 0.00090 -0.02039 D339 1.12927 0.00003 0.00069 -0.00051 0.00018 1.12945 D340 -3.07757 0.00004 0.00058 -0.00037 0.00021 -3.07736 D341 -0.99105 0.00003 0.00067 -0.00048 0.00019 -0.99086 D342 -1.05908 0.00005 0.00026 -0.00027 -0.00000 -1.05909 D343 1.01726 0.00006 0.00015 -0.00013 0.00002 1.01729 D344 3.10378 0.00005 0.00024 -0.00024 0.00000 3.10379 D345 3.08398 -0.00010 0.00129 -0.00122 0.00008 3.08406 D346 -1.12286 -0.00009 0.00118 -0.00108 0.00010 -1.12276 D347 0.96366 -0.00010 0.00127 -0.00119 0.00008 0.96375 D348 0.04688 -0.00012 -0.00236 0.00102 -0.00135 0.04554 D349 -3.07032 -0.00003 -0.00167 0.00054 -0.00113 -3.07145 D350 3.11457 -0.00011 -0.00047 0.00033 -0.00015 3.11443 D351 -0.00263 -0.00002 0.00022 -0.00015 0.00007 -0.00256 D352 -0.04364 0.00002 0.00051 0.00095 0.00147 -0.04217 D353 3.07925 -0.00003 0.00185 -0.00058 0.00127 3.08052 D354 -3.11174 0.00001 -0.00138 0.00165 0.00027 -3.11147 D355 0.01114 -0.00004 -0.00005 0.00012 0.00008 0.01122 D356 -3.12472 0.00016 0.00038 -0.00036 0.00002 -3.12470 D357 -0.01612 0.00006 0.00154 -0.00153 0.00001 -0.01611 D358 -0.00718 0.00008 -0.00031 0.00011 -0.00019 -0.00737 D359 3.10142 -0.00003 0.00086 -0.00107 -0.00021 3.10121 D360 0.01328 -0.00010 0.00026 -0.00003 0.00023 0.01350 D361 3.13151 -0.00013 -0.00012 0.00074 0.00062 3.13213 D362 -3.09303 0.00001 -0.00100 0.00124 0.00023 -3.09279 D363 0.02521 -0.00002 -0.00138 0.00201 0.00063 0.02584 D364 -0.82879 0.00005 0.00179 0.00045 0.00224 -0.82655 D365 1.25513 0.00006 0.00183 0.00053 0.00236 1.25749 D366 -2.91722 0.00006 0.00173 0.00051 0.00224 -2.91498 D367 2.27179 -0.00008 0.00325 -0.00102 0.00223 2.27402 D368 -1.92748 -0.00007 0.00329 -0.00094 0.00234 -1.92513 D369 0.18336 -0.00007 0.00319 -0.00096 0.00223 0.18559 D370 3.10696 0.00004 0.00120 -0.00159 -0.00040 3.10656 D371 -0.01576 0.00009 -0.00014 -0.00005 -0.00020 -0.01596 D372 -0.01293 0.00008 0.00154 -0.00231 -0.00077 -0.01370 D373 -3.13565 0.00014 0.00020 -0.00077 -0.00057 -3.13623 D374 -1.13424 0.00018 -0.00108 -0.00096 -0.00204 -1.13628 D375 1.01690 0.00004 -0.00047 -0.00166 -0.00213 1.01477 D376 3.11888 0.00010 -0.00038 -0.00159 -0.00197 3.11691 D377 1.98031 0.00014 -0.00151 -0.00006 -0.00158 1.97873 D378 -2.15174 -0.00001 -0.00090 -0.00077 -0.00167 -2.15341 D379 -0.04976 0.00006 -0.00081 -0.00070 -0.00151 -0.05127 D380 1.16139 -0.00019 0.00030 -0.00013 0.00017 1.16156 D381 -3.03835 -0.00017 0.00022 0.00003 0.00026 -3.03809 D382 -0.95620 -0.00019 0.00026 -0.00012 0.00015 -0.95605 D383 -1.05995 0.00017 -0.00030 0.00039 0.00009 -1.05985 D384 1.02350 0.00018 -0.00037 0.00056 0.00018 1.02368 D385 3.10565 0.00017 -0.00033 0.00041 0.00007 3.10572 D386 3.10492 0.00001 -0.00035 0.00020 -0.00015 3.10477 D387 -1.09482 0.00002 -0.00043 0.00037 -0.00006 -1.09488 D388 0.98733 0.00001 -0.00039 0.00022 -0.00017 0.98716 D389 0.02044 0.00003 -0.00044 0.00160 0.00115 0.02159 D390 -3.11468 0.00004 0.00021 0.00097 0.00118 -3.11350 D391 -3.13661 -0.00003 -0.00037 0.00059 0.00022 -3.13639 D392 0.01146 -0.00003 0.00028 -0.00003 0.00025 0.01170 D393 -0.05128 0.00025 -0.00057 -0.00075 -0.00132 -0.05260 D394 3.10805 -0.00001 -0.00036 -0.00093 -0.00129 3.10677 D395 3.10597 0.00031 -0.00064 0.00027 -0.00037 3.10560 D396 -0.01788 0.00006 -0.00042 0.00009 -0.00033 -0.01821 D397 -3.13572 0.00000 0.00062 -0.00066 -0.00004 -3.13576 D398 0.01529 -0.00000 0.00024 -0.00024 -0.00001 0.01528 D399 -0.00052 -0.00000 -0.00002 -0.00005 -0.00007 -0.00058 D400 -3.13270 -0.00000 -0.00040 0.00037 -0.00003 -3.13273 D401 -0.00991 0.00003 -0.00023 0.00010 -0.00013 -0.01005 D402 3.12735 -0.00005 -0.00229 0.00060 -0.00168 3.12568 D403 3.12174 0.00003 0.00018 -0.00034 -0.00017 3.12157 D404 -0.02418 -0.00004 -0.00188 0.00016 -0.00171 -0.02589 D405 -1.00212 0.00000 -0.00055 -0.00008 -0.00062 -1.00274 D406 1.09186 0.00001 -0.00063 -0.00002 -0.00065 1.09121 D407 -3.10284 0.00001 -0.00073 0.00000 -0.00073 -3.10357 D408 2.15101 -0.00000 -0.00102 0.00043 -0.00058 2.15043 D409 -2.03819 0.00000 -0.00110 0.00049 -0.00061 -2.03881 D410 0.05029 0.00000 -0.00120 0.00051 -0.00069 0.04960 D411 -3.10623 -0.00031 0.00064 -0.00030 0.00033 -3.10589 D412 0.01780 -0.00006 0.00042 -0.00012 0.00030 0.01810 D413 0.03952 -0.00023 0.00261 -0.00079 0.00182 0.04134 D414 -3.11964 0.00002 0.00239 -0.00061 0.00179 -3.11785 D415 1.90980 -0.00024 -0.00211 -0.00070 -0.00282 1.90698 D416 -2.30247 0.00013 -0.00149 -0.00101 -0.00250 -2.30497 D417 -0.25910 0.00002 -0.00182 -0.00083 -0.00265 -0.26174 D418 -1.23692 -0.00033 -0.00455 -0.00010 -0.00465 -1.24157 D419 0.83400 0.00003 -0.00392 -0.00041 -0.00433 0.82967 D420 2.87737 -0.00007 -0.00425 -0.00023 -0.00448 2.87289 D421 1.87305 0.00040 -0.00908 0.00543 -0.00365 1.86941 D422 -2.31112 0.00036 -0.01138 0.00721 -0.00416 -2.31528 D423 -0.27783 0.00035 -0.01232 0.00786 -0.00446 -0.28228 D424 -0.24420 0.00010 -0.00966 0.00581 -0.00385 -0.24805 D425 1.85482 0.00007 -0.01195 0.00759 -0.00436 1.85045 D426 -2.39508 0.00006 -0.01290 0.00824 -0.00466 -2.39974 D427 -2.26171 0.00014 -0.00950 0.00577 -0.00374 -2.26545 D428 -0.16270 0.00011 -0.01180 0.00754 -0.00426 -0.16695 D429 1.87059 0.00009 -0.01275 0.00819 -0.00455 1.86604 D430 -3.12623 -0.00036 0.00383 -0.00086 0.00297 -3.12326 D431 0.01289 0.00048 0.00536 0.00062 0.00598 0.01887 D432 1.02861 -0.00049 0.00696 -0.00330 0.00366 1.03227 D433 -2.11546 0.00034 0.00849 -0.00182 0.00667 -2.10879 D434 -0.94590 -0.00030 0.00628 -0.00267 0.00361 -0.94229 D435 2.19321 0.00053 0.00781 -0.00119 0.00662 2.19984 D436 -2.49855 -0.00013 0.00840 -0.00288 0.00551 -2.49304 D437 -0.38434 0.00013 0.00512 -0.00006 0.00506 -0.37928 D438 1.70927 0.00026 0.00513 0.00071 0.00584 1.71511 D439 0.62260 -0.00032 0.01401 -0.00907 0.00494 0.62755 D440 2.73681 -0.00005 0.01073 -0.00625 0.00449 2.74130 D441 -1.45276 0.00008 0.01075 -0.00548 0.00527 -1.44749 D442 -2.31736 -0.00003 -0.01163 -0.00274 -0.01438 -2.33174 D443 -0.18836 -0.00007 -0.01107 -0.00304 -0.01411 -0.20248 D444 1.92711 -0.00006 -0.01190 -0.00291 -0.01481 1.91229 D445 0.80862 0.00002 -0.01093 -0.00220 -0.01313 0.79550 D446 2.93762 -0.00002 -0.01037 -0.00249 -0.01286 2.92476 D447 -1.23010 -0.00001 -0.01120 -0.00236 -0.01356 -1.24366 D448 -1.30148 -0.00003 -0.02840 -0.00243 -0.03083 -1.33231 D449 0.79385 -0.00002 -0.02797 -0.00253 -0.03050 0.76335 D450 2.89832 0.00000 -0.02615 -0.00240 -0.02855 2.86977 D451 1.82219 -0.00007 -0.03075 -0.00208 -0.03282 1.78937 D452 -2.36566 -0.00005 -0.03031 -0.00217 -0.03249 -2.39815 D453 -0.26120 -0.00004 -0.02849 -0.00205 -0.03054 -0.29173 Item Value Threshold Converged? Maximum Force 0.002585 0.002500 NO RMS Force 0.000364 0.001667 YES Maximum Displacement 0.062342 0.010000 NO RMS Displacement 0.007013 0.006667 NO Predicted change in Energy=-2.785279D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 15:42:40 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.703118 -1.623640 2.390241 2 1 0 16.397586 -1.949848 1.671682 3 6 0 15.021481 -0.359127 2.181301 4 1 0 15.014120 0.216558 3.113644 5 6 0 15.715609 0.442545 1.061019 6 1 0 15.868011 -0.228974 0.206144 7 1 0 15.041534 1.245132 0.741960 8 6 0 17.097326 1.001243 1.406096 9 1 0 17.750804 0.199419 1.752883 10 1 0 17.558106 1.434746 0.513814 11 16 0 17.157334 2.281808 2.732356 12 6 0 16.080317 3.555938 1.992787 13 1 0 15.043265 3.210445 1.975141 14 1 0 16.161085 4.442516 2.624613 15 1 0 16.417744 3.807636 0.983151 16 6 0 13.533161 -0.507529 1.801821 17 8 0 12.734935 0.417771 1.923057 18 7 0 21.424252 10.697812 -0.034701 19 1 0 21.220439 10.614660 -1.025758 20 6 0 21.159957 9.481310 0.732808 21 1 0 20.173886 9.530978 1.205646 22 6 0 21.237003 8.258871 -0.206269 23 1 0 22.243903 8.187445 -0.630840 24 1 0 21.049804 7.344043 0.363761 25 16 0 20.061693 8.293590 -1.611041 26 6 0 22.159886 9.259980 1.880975 27 8 0 21.780257 8.683175 2.903945 28 7 0 21.313393 9.399178 6.134396 29 1 0 20.344434 9.369029 5.842914 30 6 0 21.771862 8.349034 7.027902 31 1 0 22.012399 8.772070 8.009799 32 6 0 20.706306 7.248301 7.168083 33 1 0 20.537276 6.760851 6.203279 34 1 0 21.072896 6.498506 7.874378 35 16 0 19.091456 7.929126 7.734743 36 6 0 23.086860 7.708483 6.545467 37 8 0 23.946703 7.348672 7.357684 38 7 0 23.200386 7.519799 5.207597 39 1 0 22.557383 7.985494 4.563055 40 6 0 24.431906 6.981385 4.639285 41 1 0 24.822873 6.264715 5.367943 42 6 0 24.197875 6.289348 3.281999 43 1 0 23.870884 7.037538 2.557773 44 1 0 25.172872 5.932516 2.923063 45 6 0 23.204943 5.170320 3.299752 46 7 0 23.527822 3.857130 3.615867 47 1 0 24.442197 3.505969 3.857992 48 6 0 22.399111 3.103255 3.516089 49 1 0 22.360581 2.039513 3.696300 50 7 0 21.374665 3.855446 3.160993 51 6 0 21.860075 5.139228 3.025318 52 1 0 21.212889 5.958316 2.752682 53 6 0 25.428483 8.156194 4.517862 54 8 0 25.606264 8.788207 3.472995 55 26 0 19.470930 3.178963 2.889459 56 6 0 20.407011 -0.026369 3.672962 57 6 0 20.169223 2.569924 -0.393161 58 6 0 18.496005 6.380289 2.092589 59 6 0 18.874813 3.809939 6.183205 60 7 0 20.161293 1.594513 1.849204 61 6 0 20.413192 0.334117 2.324926 62 6 0 20.727465 -0.590214 1.231354 63 6 0 20.740411 0.167091 0.092583 64 6 0 20.362868 1.520134 0.492282 65 6 0 20.993071 -0.274906 -1.317991 66 6 0 20.803651 -2.084518 1.370218 67 6 0 19.387826 -2.707349 1.453930 68 6 0 18.544917 -2.546272 0.160250 69 8 0 19.139992 -2.648671 -0.934171 70 8 0 17.290312 -2.352484 0.319722 71 7 0 19.326935 4.271556 1.168035 72 6 0 19.681669 3.845530 -0.084683 73 6 0 19.476389 4.891850 -1.061601 74 6 0 18.986268 5.979496 -0.366381 75 6 0 18.911236 5.571126 1.032086 76 6 0 19.755843 4.759993 -2.531919 77 6 0 18.595647 7.327859 -0.885013 78 6 0 17.516346 7.311810 -1.976968 79 7 0 18.765502 4.777784 3.938459 80 6 0 18.442257 6.016517 3.438591 81 6 0 18.064776 6.917246 4.507514 82 6 0 18.157356 6.189975 5.675486 83 6 0 18.610418 4.857000 5.293565 84 6 0 17.702139 8.361816 4.309155 85 6 0 17.896065 6.613704 7.089008 86 6 0 16.480011 7.148155 7.351712 87 7 0 19.627723 2.107848 4.592415 88 6 0 19.345669 2.544664 5.859151 89 6 0 19.616003 1.496988 6.837312 90 6 0 20.068555 0.410781 6.139825 91 6 0 20.053961 0.812826 4.728515 92 6 0 19.404315 1.640398 8.315423 93 6 0 20.506169 -0.926354 6.665821 94 6 0 19.552866 -2.111816 6.364093 95 6 0 20.075849 -3.116596 5.271949 96 8 0 19.293982 -4.060517 5.016711 97 8 0 21.213268 -2.872934 4.772296 98 1 0 19.973448 2.482226 8.735947 99 1 0 18.347101 1.816021 8.559535 100 1 0 19.713597 0.734835 8.845723 101 1 0 18.436384 8.864882 3.665350 102 1 0 16.720631 8.481887 3.827704 103 1 0 17.674455 8.903724 5.258334 104 1 0 20.621238 4.113787 -2.715321 105 1 0 18.908243 4.314752 -3.073085 106 1 0 19.970683 5.731735 -2.986590 107 1 0 20.059664 -0.548982 -1.821225 108 1 0 21.507338 0.503529 -1.899115 109 1 0 21.606812 -1.178913 -1.332543 110 1 0 19.385549 -2.697131 7.278900 111 1 0 18.561633 -1.758246 6.056667 112 1 0 16.258733 8.034489 6.750702 113 1 0 15.752930 6.371751 7.089852 114 1 0 16.345361 7.405281 8.409430 115 1 0 17.840917 6.754867 -2.860147 116 1 0 16.620488 6.820724 -1.582048 117 1 0 17.247601 8.329152 -2.286864 118 1 0 19.500831 -3.778523 1.669465 119 1 0 18.852218 -2.293753 2.313671 120 1 0 21.465529 -1.210095 6.213024 121 1 0 20.666656 -0.831489 7.748176 122 1 0 21.306119 -2.509123 0.494930 123 1 0 21.354999 -2.374386 2.272534 124 1 0 18.698245 3.991771 7.238126 125 1 0 18.189628 7.395269 1.860411 126 1 0 20.375965 2.363568 -1.437772 127 1 0 20.703842 -1.043649 3.930650 128 1 0 18.048602 5.759236 7.750589 129 1 0 18.228764 7.946927 -0.063124 130 6 0 15.464752 -2.358464 3.517971 131 8 0 14.641342 -2.011680 4.371128 132 6 0 16.269399 -3.643450 3.622159 133 1 0 15.635392 -4.414183 4.073360 134 1 0 16.619942 -3.977446 2.639977 135 1 0 17.158932 -3.526854 4.258510 136 7 0 13.202088 -1.703350 1.230149 137 1 0 13.853458 -2.470191 1.335549 138 1 0 12.219136 -1.910137 1.127528 139 6 0 21.234353 11.935961 0.529411 140 8 0 21.101625 12.100882 1.735106 141 6 0 21.218942 13.103483 -0.448670 142 1 0 21.850743 13.903560 -0.053334 143 1 0 21.559862 12.835286 -1.453537 144 1 0 20.197359 13.494007 -0.516620 145 7 0 23.437214 9.619491 1.641594 146 1 0 24.177949 9.404271 2.314193 147 1 0 23.658997 10.140695 0.806309 148 6 0 22.046169 10.539574 5.953861 149 8 0 23.184316 10.650173 6.406651 150 6 0 21.366038 11.627518 5.142157 151 1 0 21.382125 11.387517 4.073865 152 1 0 20.318274 11.756699 5.438147 153 1 0 21.904833 12.564373 5.295968 154 7 0 26.072209 8.445193 5.680226 155 1 0 25.641188 8.091250 6.535922 156 1 0 26.493888 9.365382 5.727823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332196 0.0150532 0.0136169 Leave Link 202 at Tue Apr 1 15:42:40 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18783.4114617599 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 15:42:40 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75305 LenP2D= 218846. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1301 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 15:42:43 2025, MaxMem= 4026531840 cpu: 60.4 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 15:42:43 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000949 0.003328 0.000789 Rot= 1.000000 -0.000019 -0.000016 0.000036 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99083548100 Leave Link 401 at Tue Apr 1 15:42:54 2025, MaxMem= 4026531840 cpu: 184.4 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87908304318 DIIS: error= 6.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87908304318 IErMin= 1 ErrMin= 6.30D-04 ErrMax= 6.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 2.49D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.836 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=2.74D-03 OVMax= 3.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 E= -5072.87957069329 Delta-E= -0.000487650108 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87957069329 IErMin= 2 ErrMin= 6.42D-05 ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 2.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-01 0.107D+01 Coeff: -0.665D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=3.85D-04 DE=-4.88D-04 OVMax= 7.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 1.07D+00 E= -5072.87957232344 Delta-E= -0.000001630156 Rises=F Damp=F DIIS: error= 8.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87957232344 IErMin= 2 ErrMin= 6.42D-05 ErrMax= 8.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-01 0.641D+00 0.408D+00 Coeff: -0.493D-01 0.641D+00 0.408D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=2.95D-04 DE=-1.63D-06 OVMax= 9.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.08D+00 4.88D-01 E= -5072.87957670427 Delta-E= -0.000004380825 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87957670427 IErMin= 4 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-07 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-01 0.277D+00 0.288D+00 0.459D+00 Coeff: -0.237D-01 0.277D+00 0.288D+00 0.459D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=9.23D-05 DE=-4.38D-06 OVMax= 5.99D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.00D-07 CP: 1.00D+00 1.08D+00 5.65D-01 4.94D-01 E= -5072.87957751416 Delta-E= -0.000000809890 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87957751416 IErMin= 5 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 9.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.116D+00 0.153D+00 0.323D+00 0.418D+00 Coeff: -0.106D-01 0.116D+00 0.153D+00 0.323D+00 0.418D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=4.49D-05 DE=-8.10D-07 OVMax= 2.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.09D+00 5.52D-01 6.40D-01 5.21D-01 E= -5072.87957765861 Delta-E= -0.000000144453 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87957765861 IErMin= 6 ErrMin= 5.71D-06 ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.268D-01 0.546D-01 0.151D+00 0.346D+00 0.424D+00 Coeff: -0.285D-02 0.268D-01 0.546D-01 0.151D+00 0.346D+00 0.424D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.59D-05 DE=-1.44D-07 OVMax= 9.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.09D+00 5.66D-01 6.27D-01 6.36D-01 CP: 6.51D-01 E= -5072.87957769210 Delta-E= -0.000000033488 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87957769210 IErMin= 6 ErrMin= 5.71D-06 ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-03 0.156D-02 0.188D-01 0.715D-01 0.229D+00 0.380D+00 Coeff-Com: 0.300D+00 Coeff: -0.511D-03 0.156D-02 0.188D-01 0.715D-01 0.229D+00 0.380D+00 Coeff: 0.300D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.07D-05 DE=-3.35D-08 OVMax= 4.97D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.36D-08 CP: 1.00D+00 1.09D+00 5.70D-01 6.25D-01 6.78D-01 CP: 6.85D-01 6.37D-01 E= -5072.87957770528 Delta-E= -0.000000013184 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87957770528 IErMin= 8 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-03-0.930D-02-0.378D-02 0.863D-02 0.810D-01 0.193D+00 Coeff-Com: 0.286D+00 0.444D+00 Coeff: 0.643D-03-0.930D-02-0.378D-02 0.863D-02 0.810D-01 0.193D+00 Coeff: 0.286D+00 0.444D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.71D-08 MaxDP=2.23D-05 DE=-1.32D-08 OVMax= 3.56D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.09D+00 5.69D-01 6.35D-01 6.86D-01 CP: 7.76D-01 8.38D-01 8.71D-01 E= -5072.87957771005 Delta-E= -0.000000004762 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87957771005 IErMin= 9 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 4.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-03-0.553D-02-0.731D-02-0.150D-01-0.201D-01 0.210D-03 Coeff-Com: 0.690D-01 0.238D+00 0.740D+00 Coeff: 0.490D-03-0.553D-02-0.731D-02-0.150D-01-0.201D-01 0.210D-03 Coeff: 0.690D-01 0.238D+00 0.740D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=2.40D-05 DE=-4.76D-09 OVMax= 4.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.09D+00 5.70D-01 6.39D-01 7.06D-01 CP: 8.34D-01 1.02D+00 1.22D+00 1.28D+00 E= -5072.87957771186 Delta-E= -0.000000001812 Rises=F Damp=F DIIS: error= 8.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87957771186 IErMin=10 ErrMin= 8.03D-07 ErrMax= 8.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 4.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-04 0.826D-03-0.387D-02-0.175D-01-0.641D-01-0.113D+00 Coeff-Com: -0.110D+00-0.644D-01 0.624D+00 0.748D+00 Coeff: 0.366D-04 0.826D-03-0.387D-02-0.175D-01-0.641D-01-0.113D+00 Coeff: -0.110D+00-0.644D-01 0.624D+00 0.748D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=2.65D-05 DE=-1.81D-09 OVMax= 4.61D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.09D+00 5.71D-01 6.42D-01 7.22D-01 CP: 9.07D-01 1.22D+00 1.55D+00 1.93D+00 7.22D-01 E= -5072.87957771501 Delta-E= -0.000000003154 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87957771501 IErMin=11 ErrMin= 4.04D-07 ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.379D-02 0.121D-03-0.938D-02-0.520D-01-0.111D+00 Coeff-Com: -0.145D+00-0.187D+00 0.215D+00 0.734D+00 0.551D+00 Coeff: -0.223D-03 0.379D-02 0.121D-03-0.938D-02-0.520D-01-0.111D+00 Coeff: -0.145D+00-0.187D+00 0.215D+00 0.734D+00 0.551D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.86D-05 DE=-3.15D-09 OVMax= 3.21D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.09D+00 5.71D-01 6.46D-01 7.34D-01 CP: 9.51D-01 1.38D+00 1.79D+00 2.29D+00 1.31D+00 CP: 6.01D-01 E= -5072.87957771481 Delta-E= 0.000000000200 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -5072.87957771501 IErMin=12 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.264D-02 0.109D-02-0.259D-02-0.226D-01-0.541D-01 Coeff-Com: -0.812D-01-0.121D+00 0.615D-02 0.358D+00 0.405D+00 0.509D+00 Coeff: -0.176D-03 0.264D-02 0.109D-02-0.259D-02-0.226D-01-0.541D-01 Coeff: -0.812D-01-0.121D+00 0.615D-02 0.358D+00 0.405D+00 0.509D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=5.63D-06 DE= 2.00D-10 OVMax= 9.49D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.27D-09 CP: 1.00D+00 1.09D+00 5.71D-01 6.46D-01 7.38D-01 CP: 9.66D-01 1.41D+00 1.88D+00 2.44D+00 1.36D+00 CP: 8.32D-01 7.24D-01 E= -5072.87957771460 Delta-E= 0.000000000207 Rises=F Damp=F DIIS: error= 4.89D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -5072.87957771501 IErMin=13 ErrMin= 4.89D-08 ErrMax= 4.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-12 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-04 0.864D-03 0.646D-03 0.317D-03-0.338D-02-0.110D-01 Coeff-Com: -0.205D-01-0.374D-01-0.407D-01 0.709D-01 0.139D+00 0.322D+00 Coeff-Com: 0.579D+00 Coeff: -0.634D-04 0.864D-03 0.646D-03 0.317D-03-0.338D-02-0.110D-01 Coeff: -0.205D-01-0.374D-01-0.407D-01 0.709D-01 0.139D+00 0.322D+00 Coeff: 0.579D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.16D-09 MaxDP=1.59D-06 DE= 2.07D-10 OVMax= 2.87D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.62D-09 CP: 1.00D+00 1.09D+00 5.71D-01 6.46D-01 7.39D-01 CP: 9.69D-01 1.43D+00 1.89D+00 2.48D+00 1.40D+00 CP: 8.54D-01 8.90D-01 8.98D-01 E= -5072.87957771454 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -5072.87957771501 IErMin=14 ErrMin= 2.60D-08 ErrMax= 2.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 6.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-05-0.113D-03 0.128D-03 0.824D-03 0.330D-02 0.637D-02 Coeff-Com: 0.670D-02 0.708D-02-0.257D-01-0.435D-01-0.137D-01 0.699D-01 Coeff-Com: 0.356D+00 0.633D+00 Coeff: 0.354D-05-0.113D-03 0.128D-03 0.824D-03 0.330D-02 0.637D-02 Coeff: 0.670D-02 0.708D-02-0.257D-01-0.435D-01-0.137D-01 0.699D-01 Coeff: 0.356D+00 0.633D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=8.30D-07 DE= 6.55D-11 OVMax= 1.66D-06 SCF Done: E(RB3LYP) = -5072.87957771 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0158 KE= 4.994055632491D+03 PE=-4.955129773862D+04 EE= 2.070095106666D+04 Leave Link 502 at Tue Apr 1 15:48:18 2025, MaxMem= 4026531840 cpu: 5817.6 elap: 323.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 15:48:18 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75305 LenP2D= 218846. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 15:48:19 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 15:48:19 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 15:49:37 2025, MaxMem= 4026531840 cpu: 1415.7 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04099167D+01 5.07974638D-01-1.30397290D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000850231 -0.000382411 0.000577466 2 1 0.000072111 0.000302449 0.000441389 3 6 0.000491309 0.000049772 0.000197045 4 1 -0.000101000 -0.000020471 0.000037173 5 6 -0.000142143 0.000270168 -0.000369181 6 1 0.000041567 0.000045572 0.000000441 7 1 0.000056741 -0.000027213 0.000043033 8 6 0.000013623 -0.000192359 0.000208138 9 1 -0.000013930 0.000007227 -0.000053985 10 1 0.000020026 -0.000048013 0.000033193 11 16 -0.000174263 -0.000278155 -0.000164956 12 6 0.000102163 0.000047943 -0.000101387 13 1 0.000000940 0.000020173 -0.000034786 14 1 0.000026288 0.000031575 0.000036047 15 1 -0.000008181 0.000004906 -0.000030603 16 6 0.000099406 -0.000277246 -0.000286903 17 8 -0.000002335 0.000147686 0.000023295 18 7 0.000226867 -0.000271473 -0.000091992 19 1 -0.000171595 -0.000025719 -0.000054838 20 6 -0.000012628 0.000133146 -0.000006313 21 1 0.000030042 -0.000069938 0.000017998 22 6 -0.000038612 -0.000207200 0.000066314 23 1 0.000003534 0.000004361 -0.000055660 24 1 -0.000050910 0.000007935 -0.000002286 25 16 0.000395192 0.000371203 -0.000276563 26 6 -0.000010153 0.000065463 0.000112987 27 8 -0.000096984 0.000171897 -0.000080132 28 7 0.000031528 -0.000122441 -0.000104659 29 1 -0.000058339 -0.000005691 0.000031531 30 6 -0.000001260 0.000125903 0.000041727 31 1 0.000047467 -0.000029657 -0.000058670 32 6 -0.000195349 -0.000062732 0.000106929 33 1 0.000001738 -0.000011701 -0.000013827 34 1 0.000036073 0.000033953 -0.000016662 35 16 0.000121379 0.000065049 0.000025540 36 6 -0.000123577 0.000186953 -0.000301125 37 8 -0.000031459 -0.000179321 0.000136588 38 7 -0.000010539 0.000232370 0.000115261 39 1 0.000079597 -0.000193181 0.000067686 40 6 0.000065217 -0.000116868 -0.000064897 41 1 0.000033219 0.000023509 0.000033427 42 6 0.000059729 0.000134066 -0.000096248 43 1 -0.000048306 -0.000070211 0.000101334 44 1 -0.000026244 -0.000002851 0.000003505 45 6 0.000096425 -0.000121844 0.000063550 46 7 0.000019726 -0.000004532 0.000083654 47 1 -0.000011322 0.000007167 0.000012842 48 6 -0.000079623 -0.000071151 -0.000113425 49 1 -0.000001856 0.000007659 0.000025499 50 7 -0.000091708 0.000268470 0.000085651 51 6 0.000029094 -0.000018750 -0.000051258 52 1 0.000031048 0.000002041 0.000015211 53 6 0.000228813 -0.000031541 0.000049987 54 8 -0.000075315 0.000084453 -0.000100419 55 26 0.000010371 0.000231682 -0.000101382 56 6 -0.000160695 0.000008016 0.000033616 57 6 0.000004005 -0.000041640 0.000204672 58 6 -0.000233403 -0.000007000 0.000119505 59 6 -0.000057336 0.000059006 0.000066611 60 7 0.000079469 0.000041568 0.000225177 61 6 0.000026751 0.000073450 -0.000164720 62 6 -0.000177636 0.000084556 0.000201854 63 6 -0.000054966 0.000091656 -0.000124302 64 6 0.000236000 -0.000158354 -0.000217362 65 6 -0.000076163 0.000242868 -0.000249110 66 6 0.000054331 -0.000036582 -0.000110290 67 6 0.000095067 0.000176696 -0.000014899 68 6 -0.000336762 -0.000076879 0.000058449 69 8 0.000068832 -0.000139861 -0.000087614 70 8 0.000279819 -0.000208205 -0.000803760 71 7 -0.000186412 0.000320318 0.000340967 72 6 -0.000203142 -0.000113642 -0.000415429 73 6 0.000046487 -0.000256389 0.000142727 74 6 0.000068763 0.000571197 0.000015913 75 6 0.000395963 -0.000205934 -0.000146711 76 6 0.000029530 0.000059670 -0.000012247 77 6 -0.000567174 -0.000777956 0.000404197 78 6 0.000069627 0.000110834 -0.000079421 79 7 0.000010272 -0.000104147 0.000370296 80 6 0.000229699 0.000203920 -0.000305327 81 6 -0.000223078 -0.000125834 0.000163027 82 6 0.000244924 0.000160216 0.000144331 83 6 -0.000124960 -0.000151676 -0.000314132 84 6 0.000075610 0.000082580 -0.000115944 85 6 -0.000242949 -0.000234553 -0.000141339 86 6 0.000063551 0.000082145 -0.000048265 87 7 -0.000246031 -0.000176639 0.000016001 88 6 0.000121370 0.000066365 0.000020082 89 6 0.000111243 0.000073697 -0.000111456 90 6 -0.000079575 0.000067051 0.000328963 91 6 0.000061861 0.000133738 -0.000040702 92 6 0.000010846 0.000006838 -0.000004441 93 6 0.000086835 0.000038094 -0.000131807 94 6 0.000108330 -0.000291572 0.000880218 95 6 -0.000229886 0.000363401 -0.000896481 96 8 0.000099018 -0.000089934 0.000437087 97 8 0.000082170 -0.000361613 0.000356100 98 1 -0.000001982 -0.000000667 -0.000006557 99 1 -0.000009595 -0.000005483 0.000001118 100 1 0.000018173 -0.000028197 -0.000000548 101 1 0.000013572 -0.000052289 0.000022559 102 1 -0.000008054 0.000018847 0.000011222 103 1 -0.000035556 0.000000558 0.000031030 104 1 0.000046071 0.000013214 0.000003840 105 1 0.000026470 -0.000036470 0.000002445 106 1 -0.000026210 0.000000846 -0.000000855 107 1 -0.000036017 -0.000176347 0.000226818 108 1 0.000007485 -0.000050268 0.000037668 109 1 0.000295909 -0.000010201 -0.000013215 110 1 -0.000174597 0.000076612 -0.000197376 111 1 0.000031872 -0.000045343 -0.000282990 112 1 0.000002494 -0.000009371 0.000020357 113 1 0.000003185 -0.000012234 0.000015891 114 1 0.000004670 -0.000004398 0.000004571 115 1 -0.000003016 0.000002015 0.000006194 116 1 -0.000023922 -0.000006450 -0.000008229 117 1 0.000008810 0.000001853 0.000029860 118 1 0.000044277 -0.000063006 -0.000154875 119 1 -0.000032539 0.000078064 -0.000028019 120 1 0.000029892 0.000089327 -0.000076477 121 1 0.000008776 -0.000046579 -0.000007446 122 1 0.000004583 0.000010765 -0.000049851 123 1 -0.000051671 -0.000020328 -0.000019580 124 1 -0.000007089 -0.000001477 -0.000001327 125 1 0.000077523 0.000023955 0.000004198 126 1 -0.000033622 0.000015644 -0.000009002 127 1 0.000126924 0.000002965 -0.000027696 128 1 -0.000058483 -0.000005767 -0.000013760 129 1 0.000072499 0.000072289 -0.000047870 130 6 0.000262956 0.000556769 0.000106639 131 8 0.000044260 -0.000168803 -0.000044004 132 6 -0.000230321 -0.000369181 -0.001020348 133 1 0.000199463 0.000069238 0.000382786 134 1 0.000013959 0.000112469 0.000322120 135 1 -0.000164568 -0.000142137 0.000181034 136 7 -0.000105783 -0.000124472 0.000686971 137 1 0.000077708 0.000085182 -0.000156421 138 1 0.000034696 0.000109800 -0.000235501 139 6 0.000089290 0.000295410 0.000446979 140 8 -0.000003246 -0.000059648 -0.000076639 141 6 -0.000087297 0.000001863 -0.000059133 142 1 -0.000015479 -0.000021112 0.000036902 143 1 0.000023479 -0.000026632 0.000017156 144 1 -0.000011352 0.000024552 -0.000079903 145 7 0.000052917 -0.000149747 0.000069892 146 1 -0.000148651 0.000005498 -0.000068018 147 1 0.000033145 0.000046902 0.000042799 148 6 0.000162724 -0.000012537 0.000110942 149 8 -0.000083910 0.000091939 -0.000082323 150 6 -0.000105976 -0.000038078 0.000043814 151 1 0.000034596 -0.000036463 -0.000125924 152 1 0.000058020 0.000046712 -0.000062594 153 1 -0.000025040 0.000091947 0.000033068 154 7 -0.000322050 0.000162905 -0.000041470 155 1 0.000210260 -0.000093120 -0.000015660 156 1 0.000081796 -0.000092892 -0.000041577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020348 RMS 0.000179461 Leave Link 716 at Tue Apr 1 15:49:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002443747 RMS 0.000336522 Search for a local minimum. Step number 31 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33652D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -3.70D-05 DEPred=-2.79D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.1314D+00 3.3453D-01 Trust test= 1.33D+00 RLast= 1.12D-01 DXMaxT set to 6.73D-01 ITU= 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 ITU= -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00043 0.00118 0.00231 0.00241 0.00249 Eigenvalues --- 0.00259 0.00265 0.00268 0.00288 0.00299 Eigenvalues --- 0.00306 0.00329 0.00347 0.00401 0.00427 Eigenvalues --- 0.00449 0.00500 0.00536 0.00585 0.00672 Eigenvalues --- 0.00687 0.00757 0.00768 0.00777 0.00782 Eigenvalues --- 0.00822 0.00875 0.00933 0.00956 0.01008 Eigenvalues --- 0.01062 0.01078 0.01102 0.01140 0.01145 Eigenvalues --- 0.01195 0.01242 0.01265 0.01315 0.01327 Eigenvalues --- 0.01352 0.01378 0.01393 0.01417 0.01432 Eigenvalues --- 0.01464 0.01495 0.01508 0.01539 0.01560 Eigenvalues --- 0.01587 0.01594 0.01629 0.01640 0.01672 Eigenvalues --- 0.01679 0.01749 0.01778 0.01828 0.01912 Eigenvalues --- 0.01917 0.01927 0.01951 0.01966 0.01968 Eigenvalues --- 0.01976 0.01999 0.02021 0.02041 0.02065 Eigenvalues --- 0.02080 0.02111 0.02129 0.02139 0.02155 Eigenvalues --- 0.02163 0.02194 0.02237 0.02256 0.02280 Eigenvalues --- 0.02327 0.02417 0.02444 0.02495 0.02531 Eigenvalues --- 0.02694 0.02830 0.02915 0.03011 0.03130 Eigenvalues --- 0.03320 0.03324 0.03460 0.03580 0.03666 Eigenvalues --- 0.03821 0.03985 0.04144 0.04250 0.04272 Eigenvalues --- 0.04339 0.04395 0.04431 0.04615 0.04693 Eigenvalues --- 0.04748 0.04811 0.04941 0.04975 0.05056 Eigenvalues --- 0.05114 0.05159 0.05183 0.05298 0.05335 Eigenvalues --- 0.05351 0.05355 0.05391 0.05444 0.05579 Eigenvalues --- 0.05636 0.05661 0.05673 0.05675 0.05781 Eigenvalues --- 0.05824 0.05927 0.06002 0.06143 0.06210 Eigenvalues --- 0.06393 0.06413 0.06729 0.06763 0.06837 Eigenvalues --- 0.06883 0.06972 0.07023 0.07034 0.07044 Eigenvalues --- 0.07068 0.07073 0.07084 0.07176 0.07179 Eigenvalues --- 0.07215 0.07271 0.07348 0.07366 0.07375 Eigenvalues --- 0.07489 0.07525 0.07561 0.07921 0.08048 Eigenvalues --- 0.08144 0.08771 0.08967 0.09015 0.09439 Eigenvalues --- 0.09603 0.09638 0.09765 0.09870 0.09948 Eigenvalues --- 0.10289 0.10832 0.11220 0.11521 0.11667 Eigenvalues --- 0.11873 0.12195 0.12613 0.12887 0.13035 Eigenvalues --- 0.13143 0.13249 0.13362 0.13453 0.13706 Eigenvalues --- 0.13748 0.14111 0.14420 0.14766 0.15209 Eigenvalues --- 0.15397 0.15606 0.15777 0.15815 0.15899 Eigenvalues --- 0.15923 0.15973 0.15986 0.15991 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16011 0.16017 0.16019 0.16026 0.16053 Eigenvalues --- 0.16058 0.16100 0.16123 0.16156 0.16275 Eigenvalues --- 0.16341 0.16478 0.16810 0.17207 0.17402 Eigenvalues --- 0.17503 0.17705 0.17965 0.18362 0.18758 Eigenvalues --- 0.18884 0.19131 0.19348 0.19393 0.19759 Eigenvalues --- 0.19927 0.20006 0.20386 0.20781 0.21175 Eigenvalues --- 0.21263 0.21659 0.22075 0.22262 0.22468 Eigenvalues --- 0.22631 0.22759 0.22878 0.22911 0.23015 Eigenvalues --- 0.23491 0.23554 0.23649 0.23702 0.23723 Eigenvalues --- 0.23767 0.23805 0.23858 0.24032 0.24193 Eigenvalues --- 0.24241 0.24430 0.24678 0.24704 0.24798 Eigenvalues --- 0.24830 0.24850 0.24863 0.24910 0.24927 Eigenvalues --- 0.24935 0.24940 0.24961 0.24964 0.24971 Eigenvalues --- 0.24985 0.24988 0.24992 0.24997 0.24999 Eigenvalues --- 0.25017 0.25029 0.25071 0.25218 0.25293 Eigenvalues --- 0.25313 0.26194 0.26621 0.26827 0.27106 Eigenvalues --- 0.27443 0.27891 0.28084 0.28200 0.28304 Eigenvalues --- 0.28354 0.28616 0.28661 0.28708 0.28747 Eigenvalues --- 0.29120 0.29456 0.29625 0.29992 0.30527 Eigenvalues --- 0.30747 0.30782 0.31071 0.31372 0.31672 Eigenvalues --- 0.31764 0.32000 0.32240 0.32425 0.32468 Eigenvalues --- 0.32518 0.32617 0.32653 0.33328 0.33640 Eigenvalues --- 0.33859 0.33867 0.33886 0.33895 0.33926 Eigenvalues --- 0.33942 0.33948 0.33956 0.33962 0.33967 Eigenvalues --- 0.33972 0.33987 0.33997 0.34073 0.34128 Eigenvalues --- 0.34145 0.34160 0.34172 0.34175 0.34210 Eigenvalues --- 0.34225 0.34239 0.34247 0.34262 0.34271 Eigenvalues --- 0.34307 0.34325 0.34329 0.34333 0.34349 Eigenvalues --- 0.34362 0.34370 0.34372 0.34381 0.34410 Eigenvalues --- 0.34418 0.34425 0.34430 0.34437 0.34451 Eigenvalues --- 0.34454 0.34472 0.34486 0.34521 0.34530 Eigenvalues --- 0.34549 0.34567 0.34609 0.34644 0.34653 Eigenvalues --- 0.34663 0.34672 0.34719 0.34739 0.34779 Eigenvalues --- 0.34986 0.35300 0.35466 0.35555 0.35588 Eigenvalues --- 0.35625 0.36136 0.36244 0.36325 0.36487 Eigenvalues --- 0.37330 0.37398 0.37565 0.37779 0.37894 Eigenvalues --- 0.38654 0.38796 0.39327 0.39554 0.39810 Eigenvalues --- 0.41203 0.41668 0.41811 0.42415 0.43564 Eigenvalues --- 0.43874 0.44319 0.44650 0.44926 0.45252 Eigenvalues --- 0.45375 0.45479 0.45625 0.45938 0.45994 Eigenvalues --- 0.46034 0.46088 0.46138 0.46764 0.47615 Eigenvalues --- 0.48313 0.48370 0.48564 0.48817 0.48970 Eigenvalues --- 0.49060 0.49422 0.49895 0.50949 0.51321 Eigenvalues --- 0.51827 0.52048 0.52424 0.52587 0.52990 Eigenvalues --- 0.54297 0.54449 0.57032 0.58530 0.64291 Eigenvalues --- 0.68969 0.71385 0.77155 0.82404 0.82882 Eigenvalues --- 0.85007 0.88394 0.89733 0.90911 0.91346 Eigenvalues --- 0.91598 0.92327 0.93027 1.35726 1.53755 Eigenvalues --- 4.70029 26.84072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.83684209D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.70D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1213155577D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 7.40D-06 Info= 0 Equed=N FErr= 1.56D-11 BErr= 6.14D-17 Old DIIS coefficients: 4.11181 -1.93208 -2.31778 1.08951 -0.72755 Old DIIS coefficients: 0.18428 0.24413 0.13980 0.15155 0.05633 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.28553 -1.47169 0.72492 -0.48408 RFO-DIIS coefs: 0.12262 0.16244 0.09302 0.10084 0.03748 Iteration 1 RMS(Cart)= 0.02664195 RMS(Int)= 0.00056945 Iteration 2 RMS(Cart)= 0.00064656 RMS(Int)= 0.00007082 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00007082 ITry= 1 IFail=0 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 6.73D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98648 -0.00035 -0.00129 -0.00072 -0.00201 1.98448 R2 2.74322 -0.00015 0.00043 0.00019 0.00061 2.74383 R3 2.58317 -0.00011 0.00004 -0.00016 -0.00012 2.58305 R4 2.07072 0.00002 -0.00004 0.00010 0.00006 2.07078 R5 2.91503 0.00098 -0.00032 0.00057 0.00026 2.91529 R6 2.91602 -0.00010 -0.00020 -0.00015 -0.00035 2.91567 R7 2.07438 -0.00002 -0.00005 -0.00012 -0.00018 2.07420 R8 2.07037 -0.00007 -0.00019 -0.00006 -0.00025 2.07012 R9 2.89095 -0.00010 -0.00002 0.00013 0.00011 2.89106 R10 2.06163 -0.00003 -0.00016 0.00002 -0.00015 2.06149 R11 2.06699 -0.00004 0.00004 -0.00009 -0.00005 2.06694 R12 3.48572 -0.00077 0.00066 -0.00000 0.00066 3.48638 R13 3.44860 0.00006 0.00018 0.00010 0.00028 3.44888 R14 4.69866 0.00023 -0.00467 -0.00094 -0.00560 4.69306 R15 2.06591 -0.00001 -0.00008 0.00004 -0.00004 2.06587 R16 2.06296 0.00005 0.00001 0.00005 0.00006 2.06302 R17 2.06714 0.00003 0.00002 -0.00001 0.00001 2.06714 R18 2.32063 0.00012 -0.00046 -0.00007 -0.00053 2.32010 R19 2.58168 -0.00019 0.00194 0.00065 0.00260 2.58428 R20 1.91847 0.00009 -0.00025 0.00008 -0.00017 1.91830 R21 2.76365 -0.00013 -0.00039 -0.00018 -0.00057 2.76309 R22 2.59608 0.00031 -0.00004 0.00026 0.00023 2.59631 R23 2.06869 -0.00002 -0.00012 0.00006 -0.00006 2.06863 R24 2.91665 0.00024 0.00000 0.00009 0.00009 2.91674 R25 2.90744 -0.00007 0.00007 -0.00009 -0.00002 2.90742 R26 2.06941 0.00002 0.00008 -0.00005 0.00003 2.06944 R27 2.06741 0.00000 0.00004 0.00002 0.00006 2.06746 R28 3.46183 0.00007 0.00030 0.00022 0.00052 3.46235 R29 3.59000 0.00033 0.00022 0.00144 0.00165 3.59166 R30 2.33233 -0.00012 0.00015 -0.00002 0.00013 2.33246 R31 2.54806 -0.00009 -0.00074 -0.00017 -0.00092 2.54714 R32 1.91297 0.00005 0.00023 0.00011 0.00034 1.91331 R33 2.74586 0.00010 0.00040 0.00002 0.00043 2.74629 R34 2.58420 0.00015 0.00038 0.00032 0.00069 2.58489 R35 2.07090 -0.00005 0.00025 0.00009 0.00034 2.07124 R36 2.90715 0.00026 0.00058 0.00037 0.00095 2.90810 R37 2.91059 0.00012 -0.00100 -0.00008 -0.00109 2.90950 R38 2.06752 0.00002 -0.00010 0.00001 -0.00008 2.06744 R39 2.06615 -0.00002 -0.00015 -0.00008 -0.00023 2.06592 R40 3.48057 0.00005 0.00064 -0.00000 0.00064 3.48121 R41 3.57367 0.00019 0.00201 0.00104 0.00305 3.57671 R42 2.33631 0.00012 0.00020 0.00020 0.00040 2.33670 R43 2.56222 -0.00011 -0.00017 -0.00024 -0.00041 2.56181 R44 1.93248 -0.00018 -0.00022 -0.00003 -0.00025 1.93223 R45 2.75765 0.00022 -0.00019 0.00026 0.00007 2.75772 R46 2.06786 0.00002 0.00006 0.00005 0.00012 2.06798 R47 2.91282 -0.00014 0.00004 -0.00005 -0.00001 2.91281 R48 2.92028 0.00011 0.00028 0.00002 0.00031 2.92058 R49 2.06250 -0.00010 -0.00018 -0.00001 -0.00018 2.06232 R50 2.07593 -0.00002 -0.00016 -0.00003 -0.00019 2.07574 R51 2.82731 -0.00000 0.00006 0.00010 0.00015 2.82746 R52 2.62437 0.00000 0.00015 0.00005 0.00020 2.62457 R53 2.59447 -0.00002 -0.00017 -0.00000 -0.00017 2.59430 R54 1.90668 -0.00001 -0.00000 -0.00001 -0.00001 1.90666 R55 2.57188 0.00010 -0.00017 0.00005 -0.00012 2.57176 R56 2.04012 -0.00000 0.00001 0.00000 0.00001 2.04013 R57 2.49370 0.00003 -0.00010 -0.00002 -0.00012 2.49358 R58 2.60627 -0.00011 0.00027 -0.00000 0.00027 2.60654 R59 3.85225 -0.00000 0.00064 0.00042 0.00106 3.85330 R60 2.03888 -0.00002 0.00004 -0.00003 0.00002 2.03889 R61 2.33195 0.00012 -0.00014 0.00002 -0.00012 2.33183 R62 2.56961 -0.00010 0.00017 -0.00007 0.00009 2.56970 R63 3.81201 0.00043 0.00074 0.00075 0.00149 3.81350 R64 3.86253 0.00010 -0.00170 -0.00078 -0.00248 3.86006 R65 3.85164 -0.00001 -0.00037 -0.00014 -0.00051 3.85113 R66 3.81328 -0.00012 0.00080 0.00044 0.00125 3.81453 R67 2.63696 0.00062 0.00028 0.00019 0.00047 2.63743 R68 2.63417 0.00083 0.00007 -0.00001 0.00006 2.63424 R69 2.06090 0.00003 0.00009 0.00015 0.00023 2.06114 R70 2.62091 -0.00020 -0.00002 -0.00000 -0.00003 2.62088 R71 2.64564 -0.00031 -0.00021 0.00007 -0.00015 2.64550 R72 2.04975 -0.00000 -0.00009 -0.00009 -0.00018 2.04957 R73 2.64010 -0.00018 0.00027 0.00012 0.00040 2.64049 R74 2.63679 -0.00043 -0.00052 -0.00006 -0.00058 2.63620 R75 2.05099 -0.00000 -0.00006 -0.00002 -0.00007 2.05092 R76 2.64406 0.00005 0.00011 -0.00005 0.00005 2.64412 R77 2.62368 0.00015 -0.00003 0.00006 0.00003 2.62371 R78 2.05024 -0.00000 -0.00010 0.00001 -0.00009 2.05015 R79 2.58993 0.00005 -0.00000 -0.00006 -0.00006 2.58988 R80 2.59616 0.00047 0.00052 0.00035 0.00087 2.59703 R81 2.77027 0.00119 0.00008 -0.00052 -0.00043 2.76984 R82 2.58449 -0.00033 -0.00012 0.00012 -0.00000 2.58449 R83 2.83964 0.00017 0.00041 0.00016 0.00057 2.84022 R84 2.75992 -0.00050 -0.00014 0.00017 0.00003 2.75996 R85 2.83391 0.00003 0.00019 0.00021 0.00040 2.83431 R86 2.06976 -0.00003 -0.00012 0.00005 -0.00007 2.06969 R87 2.07710 -0.00005 -0.00065 -0.00057 -0.00122 2.07588 R88 2.06501 0.00017 0.00118 0.00108 0.00226 2.06727 R89 2.92724 -0.00007 0.00076 0.00003 0.00080 2.92804 R90 2.06914 0.00004 0.00013 0.00007 0.00020 2.06933 R91 2.07197 -0.00004 -0.00005 0.00004 -0.00002 2.07196 R92 2.93367 0.00065 -0.00069 0.00032 -0.00037 2.93330 R93 2.07581 0.00004 0.00019 0.00010 0.00029 2.07610 R94 2.06758 0.00002 0.00021 0.00006 0.00027 2.06785 R95 2.36205 0.00012 0.00044 0.00038 0.00083 2.36287 R96 2.41783 -0.00041 -0.00014 -0.00041 -0.00055 2.41728 R97 2.58874 0.00004 0.00014 0.00019 0.00033 2.58908 R98 2.59118 -0.00016 0.00001 -0.00018 -0.00017 2.59101 R99 2.73279 -0.00001 0.00010 -0.00021 -0.00011 2.73268 R100 2.60928 0.00015 -0.00009 0.00024 0.00015 2.60943 R101 2.83919 0.00002 -0.00019 0.00008 -0.00011 2.83908 R102 2.75674 -0.00038 -0.00014 -0.00006 -0.00020 2.75654 R103 2.82806 -0.00030 -0.00040 -0.00042 -0.00082 2.82724 R104 2.07020 0.00003 0.00005 0.00004 0.00009 2.07029 R105 2.07829 -0.00001 -0.00004 -0.00000 -0.00004 2.07825 R106 2.06764 -0.00000 0.00002 -0.00003 -0.00001 2.06763 R107 2.90152 -0.00000 0.00000 0.00003 0.00004 2.90156 R108 2.06435 -0.00002 -0.00005 -0.00004 -0.00009 2.06426 R109 2.06624 -0.00001 0.00003 -0.00004 -0.00001 2.06623 R110 2.06982 0.00002 0.00009 0.00004 0.00012 2.06995 R111 2.07289 -0.00001 -0.00004 -0.00000 -0.00005 2.07284 R112 2.59713 0.00003 0.00026 0.00016 0.00042 2.59755 R113 2.58184 -0.00018 -0.00025 -0.00027 -0.00052 2.58131 R114 2.73613 -0.00015 0.00040 0.00008 0.00048 2.73660 R115 2.60594 -0.00018 -0.00021 -0.00001 -0.00022 2.60572 R116 2.83940 0.00004 -0.00007 0.00009 0.00002 2.83942 R117 2.75664 0.00016 0.00037 0.00005 0.00041 2.75705 R118 2.83198 -0.00024 -0.00066 -0.00036 -0.00102 2.83096 R119 2.07584 -0.00003 -0.00008 -0.00008 -0.00015 2.07569 R120 2.07833 0.00000 -0.00003 0.00001 -0.00002 2.07831 R121 2.06609 0.00003 0.00006 0.00009 0.00015 2.06624 R122 2.90297 -0.00005 -0.00036 -0.00007 -0.00042 2.90254 R123 2.06238 -0.00001 -0.00012 -0.00006 -0.00018 2.06220 R124 2.06643 -0.00002 -0.00005 -0.00007 -0.00012 2.06631 R125 2.07011 0.00000 0.00003 0.00002 0.00005 2.07016 R126 2.07269 0.00000 -0.00006 0.00004 -0.00003 2.07266 R127 2.58760 -0.00009 0.00008 -0.00005 0.00003 2.58763 R128 2.58919 0.00048 -0.00006 0.00005 -0.00001 2.58918 R129 2.75635 -0.00019 0.00025 0.00008 0.00033 2.75668 R130 2.58495 0.00003 0.00000 -0.00011 -0.00011 2.58484 R131 2.83471 -0.00002 -0.00019 0.00000 -0.00018 2.83452 R132 2.77323 0.00056 -0.00007 -0.00000 -0.00007 2.77316 R133 2.83843 0.00028 -0.00026 -0.00006 -0.00032 2.83811 R134 2.07821 -0.00000 -0.00003 0.00002 -0.00001 2.07820 R135 2.07710 0.00001 -0.00001 -0.00000 -0.00001 2.07708 R136 2.06743 0.00003 -0.00003 0.00005 0.00002 2.06745 R137 2.93069 0.00026 0.00013 0.00001 0.00013 2.93082 R138 2.07518 0.00003 -0.00017 -0.00002 -0.00019 2.07499 R139 2.07547 -0.00001 -0.00003 0.00006 0.00003 2.07550 R140 2.97347 0.00011 -0.00094 0.00071 -0.00024 2.97323 R141 2.07651 -0.00018 0.00006 -0.00021 -0.00015 2.07637 R142 2.07187 0.00004 0.00023 0.00008 0.00032 2.07219 R143 2.36590 -0.00008 -0.00022 0.00001 -0.00022 2.36568 R144 2.39239 -0.00014 0.00042 -0.00015 0.00027 2.39265 R145 2.33451 -0.00011 -0.00040 0.00001 -0.00038 2.33413 R146 2.87182 0.00017 0.00059 -0.00000 0.00059 2.87241 R147 2.06973 -0.00001 0.00068 0.00004 0.00072 2.07045 R148 2.06933 -0.00032 -0.00045 -0.00036 -0.00081 2.06852 R149 2.07853 -0.00004 -0.00062 0.00011 -0.00051 2.07802 R150 1.91174 -0.00003 0.00045 0.00005 0.00050 1.91225 R151 1.90805 -0.00003 0.00050 0.00019 0.00068 1.90873 R152 2.31329 -0.00008 -0.00006 -0.00009 -0.00016 2.31313 R153 2.87834 0.00004 0.00006 0.00007 0.00013 2.87847 R154 2.06628 -0.00001 -0.00034 -0.00017 -0.00052 2.06576 R155 2.06829 -0.00000 0.00007 0.00004 0.00011 2.06840 R156 2.07074 0.00002 0.00032 0.00018 0.00049 2.07124 R157 1.93399 -0.00015 -0.00018 0.00001 -0.00017 1.93382 R158 1.90717 -0.00000 0.00006 -0.00002 0.00004 1.90720 R159 2.32416 -0.00010 0.00014 -0.00008 0.00006 2.32421 R160 2.86906 0.00012 -0.00067 -0.00006 -0.00073 2.86833 R161 2.06932 0.00013 0.00017 0.00002 0.00019 2.06951 R162 2.07191 -0.00007 -0.00056 -0.00034 -0.00090 2.07101 R163 2.06288 0.00007 0.00045 0.00030 0.00076 2.06364 R164 1.93018 -0.00007 0.00003 -0.00006 -0.00003 1.93015 R165 1.91490 -0.00005 0.00008 -0.00008 -0.00000 1.91490 A1 2.07389 -0.00002 -0.00214 -0.00093 -0.00277 2.07113 A2 2.10868 -0.00003 -0.00044 -0.00042 -0.00056 2.10812 A3 2.10033 0.00005 0.00095 0.00113 0.00237 2.10270 A4 1.91594 -0.00045 0.00037 -0.00008 0.00029 1.91623 A5 1.92404 0.00147 -0.00104 0.00055 -0.00048 1.92355 A6 1.98725 -0.00042 -0.00045 0.00044 -0.00001 1.98724 A7 1.92614 -0.00028 0.00019 -0.00045 -0.00026 1.92589 A8 1.82688 0.00028 -0.00072 -0.00123 -0.00195 1.82492 A9 1.88115 -0.00070 0.00171 0.00066 0.00238 1.88352 A10 1.88613 0.00068 0.00129 -0.00017 0.00113 1.88726 A11 1.89162 -0.00046 0.00057 0.00041 0.00098 1.89260 A12 2.01795 -0.00025 -0.00294 -0.00008 -0.00302 2.01492 A13 1.88259 -0.00003 -0.00004 0.00032 0.00028 1.88287 A14 1.84802 -0.00010 0.00110 0.00025 0.00135 1.84936 A15 1.93248 0.00021 0.00021 -0.00069 -0.00048 1.93200 A16 1.92228 0.00069 -0.00027 0.00089 0.00063 1.92290 A17 1.91900 0.00058 0.00091 0.00010 0.00101 1.92001 A18 2.03209 -0.00244 -0.00165 -0.00137 -0.00302 2.02907 A19 1.87367 -0.00032 0.00006 0.00003 0.00009 1.87375 A20 1.83610 0.00026 0.00114 0.00054 0.00167 1.83777 A21 1.87307 0.00135 -0.00009 -0.00011 -0.00020 1.87287 A22 1.74581 0.00015 -0.00046 -0.00023 -0.00068 1.74512 A23 1.90307 0.00225 0.00026 0.00221 0.00246 1.90554 A24 1.89952 -0.00108 0.00085 -0.00095 -0.00010 1.89942 A25 1.92382 0.00005 -0.00023 0.00001 -0.00022 1.92360 A26 1.86377 -0.00004 -0.00009 -0.00010 -0.00019 1.86358 A27 1.93120 0.00001 0.00013 -0.00009 0.00005 1.93125 A28 1.91366 0.00001 -0.00034 0.00015 -0.00018 1.91347 A29 1.92883 -0.00003 0.00034 -0.00003 0.00031 1.92914 A30 1.90129 0.00001 0.00017 0.00005 0.00022 1.90151 A31 2.12963 -0.00012 -0.00065 -0.00079 -0.00143 2.12819 A32 2.00515 0.00003 0.00103 0.00098 0.00203 2.00717 A33 2.14519 0.00010 -0.00027 -0.00024 -0.00050 2.14469 A34 1.99096 0.00003 0.00103 -0.00030 0.00076 1.99171 A35 2.03412 0.00011 -0.00054 -0.00030 -0.00082 2.03330 A36 2.10506 -0.00020 0.00109 0.00042 0.00153 2.10659 A37 1.93021 0.00004 0.00065 0.00013 0.00078 1.93099 A38 1.90762 0.00004 0.00011 0.00021 0.00032 1.90795 A39 1.97562 -0.00003 0.00146 0.00018 0.00164 1.97726 A40 1.92165 -0.00006 -0.00092 -0.00024 -0.00117 1.92049 A41 1.84379 -0.00015 -0.00073 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-0.03746 -0.09032 -0.38205 Item Value Threshold Converged? Maximum Force 0.002444 0.002500 YES RMS Force 0.000337 0.001667 YES Maximum Displacement 0.225647 0.010000 NO RMS Displacement 0.026623 0.006667 NO Predicted change in Energy=-9.959913D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 15:49:38 2025, MaxMem= 4026531840 cpu: 11.6 elap: 0.8 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.696316 -1.636158 2.397534 2 1 0 16.383853 -1.959887 1.672768 3 6 0 15.029546 -0.360848 2.204608 4 1 0 15.047531 0.212264 3.138427 5 6 0 15.715799 0.433769 1.074308 6 1 0 15.862579 -0.242141 0.222032 7 1 0 15.040944 1.235565 0.755366 8 6 0 17.099384 0.993381 1.410569 9 1 0 17.752811 0.194305 1.763495 10 1 0 17.559094 1.418746 0.513861 11 16 0 17.159281 2.287127 2.724470 12 6 0 16.087994 3.556376 1.968011 13 1 0 15.049972 3.213796 1.951877 14 1 0 16.169880 4.449515 2.590435 15 1 0 16.428721 3.795877 0.956512 16 6 0 13.531964 -0.486121 1.855166 17 8 0 12.755394 0.456898 1.977653 18 7 0 21.453268 10.706228 -0.044149 19 1 0 21.249724 10.622074 -1.035084 20 6 0 21.176036 9.495674 0.727618 21 1 0 20.189815 9.555930 1.198835 22 6 0 21.241812 8.268538 -0.206254 23 1 0 22.247750 8.184751 -0.630885 24 1 0 21.046019 7.358477 0.368561 25 16 0 20.063206 8.306237 -1.608543 26 6 0 22.171062 9.266849 1.878559 27 8 0 21.783364 8.689710 2.898393 28 7 0 21.281105 9.381196 6.124156 29 1 0 20.301811 9.352638 5.868649 30 6 0 21.754018 8.346232 7.028151 31 1 0 21.993557 8.780596 8.005538 32 6 0 20.699004 7.236717 7.183521 33 1 0 20.529537 6.739509 6.223839 34 1 0 21.075434 6.497164 7.895228 35 16 0 19.080992 7.909768 7.751542 36 6 0 23.072592 7.712134 6.548797 37 8 0 23.929442 7.353770 7.365125 38 7 0 23.192526 7.523410 5.211714 39 1 0 22.551142 7.986995 4.564254 40 6 0 24.426303 6.983813 4.649353 41 1 0 24.813667 6.267498 5.380373 42 6 0 24.197207 6.290468 3.291902 43 1 0 23.872261 7.038073 2.566300 44 1 0 25.173285 5.933501 2.936371 45 6 0 23.204457 5.171120 3.306298 46 7 0 23.528176 3.856483 3.615934 47 1 0 24.442690 3.505153 3.857251 48 6 0 22.399991 3.102490 3.512066 49 1 0 22.361695 2.038022 3.688019 50 7 0 21.375111 3.855638 3.160506 51 6 0 21.859880 5.140441 3.030858 52 1 0 21.212647 5.960251 2.760480 53 6 0 25.425958 8.156409 4.529778 54 8 0 25.609027 8.786331 3.484635 55 26 0 19.470761 3.180995 2.884554 56 6 0 20.403445 -0.028479 3.661905 57 6 0 20.172198 2.578732 -0.397591 58 6 0 18.498912 6.384749 2.095307 59 6 0 18.875405 3.804579 6.179885 60 7 0 20.161376 1.597399 1.841645 61 6 0 20.410304 0.335375 2.314518 62 6 0 20.725487 -0.586258 1.219238 63 6 0 20.744472 0.174063 0.082563 64 6 0 20.365703 1.526120 0.484502 65 6 0 21.003901 -0.269516 -1.326509 66 6 0 20.798495 -2.081668 1.351009 67 6 0 19.381859 -2.703553 1.435852 68 6 0 18.533580 -2.542505 0.145919 69 8 0 19.125408 -2.641024 -0.951114 70 8 0 17.279127 -2.353870 0.310357 71 7 0 19.329586 4.277750 1.167103 72 6 0 19.684570 3.853556 -0.086357 73 6 0 19.481146 4.902084 -1.061208 74 6 0 18.991300 5.988884 -0.364313 75 6 0 18.915323 5.577899 1.033228 76 6 0 19.761579 4.773567 -2.531576 77 6 0 18.599197 7.337333 -0.880345 78 6 0 17.518425 7.323589 -1.970902 79 7 0 18.766150 4.777337 3.937353 80 6 0 18.442808 6.017256 3.439881 81 6 0 18.061949 6.914534 4.510849 82 6 0 18.152471 6.184019 5.676821 83 6 0 18.608512 4.852625 5.292108 84 6 0 17.700873 8.360018 4.316235 85 6 0 17.883761 6.601447 7.090256 86 6 0 16.469180 7.141714 7.347641 87 7 0 19.627049 2.105036 4.585286 88 6 0 19.348316 2.540742 5.853155 89 6 0 19.623032 1.492661 6.829920 90 6 0 20.073542 0.407112 6.130207 91 6 0 20.053977 0.810022 4.719244 92 6 0 19.415980 1.634285 8.308760 93 6 0 20.517241 -0.929088 6.652987 94 6 0 19.559625 -2.115127 6.367237 95 6 0 20.071527 -3.127457 5.276995 96 8 0 19.294291 -4.081838 5.048470 97 8 0 21.201315 -2.883380 4.760169 98 1 0 19.986161 2.475696 8.728691 99 1 0 18.359424 1.809216 8.556159 100 1 0 19.726980 0.727997 8.836837 101 1 0 18.436066 8.863316 3.673833 102 1 0 16.719471 8.483169 3.835372 103 1 0 17.673828 8.899218 5.267065 104 1 0 20.628612 4.129732 -2.715853 105 1 0 18.915321 4.327389 -3.074023 106 1 0 19.974396 5.746738 -2.984124 107 1 0 20.085004 -0.629498 -1.801453 108 1 0 21.445212 0.534940 -1.930504 109 1 0 21.691574 -1.120213 -1.339042 110 1 0 19.396738 -2.693545 7.287120 111 1 0 18.567038 -1.761526 6.063641 112 1 0 16.255161 8.032055 6.750051 113 1 0 15.739702 6.370042 7.078457 114 1 0 16.330317 7.394201 8.405917 115 1 0 17.841893 6.768765 -2.855814 116 1 0 16.622843 6.831687 -1.576188 117 1 0 17.249327 8.341678 -2.277938 118 1 0 19.495151 -3.775458 1.648356 119 1 0 18.848068 -2.291332 2.297562 120 1 0 21.469923 -1.213935 6.187208 121 1 0 20.692812 -0.832672 7.732876 122 1 0 21.297863 -2.502388 0.471950 123 1 0 21.351232 -2.377362 2.250569 124 1 0 18.700841 3.984621 7.235397 125 1 0 18.194477 7.400746 1.865219 126 1 0 20.379016 2.376051 -1.442807 127 1 0 20.697412 -1.047185 3.917759 128 1 0 18.028062 5.743281 7.748732 129 1 0 18.234058 7.955432 -0.057011 130 6 0 15.478277 -2.367933 3.531269 131 8 0 14.676315 -2.015079 4.401896 132 6 0 16.274242 -3.659961 3.618152 133 1 0 15.632465 -4.433662 4.053951 134 1 0 16.629453 -3.981993 2.634132 135 1 0 17.157055 -3.557898 4.265794 136 7 0 13.164237 -1.684573 1.308673 137 1 0 13.799784 -2.463511 1.424054 138 1 0 12.174357 -1.874277 1.242591 139 6 0 21.278570 11.949371 0.514150 140 8 0 21.150703 12.122404 1.719149 141 6 0 21.268816 13.110375 -0.471843 142 1 0 21.870854 13.925820 -0.062466 143 1 0 21.646296 12.841816 -1.463523 144 1 0 20.241653 13.478299 -0.576221 145 7 0 23.450761 9.620086 1.645314 146 1 0 24.186999 9.401707 2.321686 147 1 0 23.679391 10.139674 0.810845 148 6 0 22.002138 10.527019 5.928553 149 8 0 23.145365 10.650089 6.365119 150 6 0 21.306825 11.602351 5.113635 151 1 0 21.399264 11.396289 4.042039 152 1 0 20.238449 11.669369 5.348467 153 1 0 21.785426 12.561554 5.321968 154 7 0 26.068061 8.444528 5.693315 155 1 0 25.634728 8.091915 6.548373 156 1 0 26.492086 9.363602 5.741536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332064 0.0150491 0.0136184 Leave Link 202 at Tue Apr 1 15:49:38 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18781.6450786339 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 15:49:38 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75293 LenP2D= 218820. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1301 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 15:49:42 2025, MaxMem= 4026531840 cpu: 61.6 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 15:49:42 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.002518 0.006437 0.008940 Rot= 1.000000 -0.000046 -0.000121 0.000061 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99082820948 Leave Link 401 at Tue Apr 1 15:49:52 2025, MaxMem= 4026531840 cpu: 186.5 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87277602172 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87277602172 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-03 BMatP= 3.65D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.836 Goal= None Shift= 0.000 GapD= 0.836 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.10D-05 MaxDP=8.96D-03 OVMax= 1.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.10D-05 CP: 1.00D+00 E= -5072.87962704961 Delta-E= -0.006851027898 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87962704961 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-05 BMatP= 3.65D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.679D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.678D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.33D-03 DE=-6.85D-03 OVMax= 3.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 1.07D+00 E= -5072.87965305187 Delta-E= -0.000026002257 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87965305187 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 5.15D-05 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: -0.475D-01 0.632D+00 0.416D+00 Coeff-En: 0.000D+00 0.350D+00 0.650D+00 Coeff: -0.199D-01 0.468D+00 0.552D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.16D-03 DE=-2.60D-05 OVMax= 5.80D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.68D-06 CP: 1.00D+00 1.08D+00 2.45D-01 E= -5072.87965188931 Delta-E= 0.000001162560 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -5072.87965305187 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 5.15D-05 IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01 Coeff-Com: -0.226D-01 0.269D+00 0.430D+00 0.324D+00 Coeff-En: 0.000D+00 0.000D+00 0.503D+00 0.497D+00 Coeff: -0.865D-02 0.103D+00 0.475D+00 0.431D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=8.46D-04 DE= 1.16D-06 OVMax= 4.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.67D-06 CP: 1.00D+00 1.08D+00 5.64D-01 2.62D-01 E= -5072.87971126639 Delta-E= -0.000059377082 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87971126639 IErMin= 5 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 5.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.113D-01 0.123D+00 0.326D+00 0.304D+00 0.258D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: -0.113D-01 0.123D+00 0.326D+00 0.304D+00 0.259D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=4.62D-04 DE=-5.94D-05 OVMax= 1.24D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.08D+00 5.66D-01 4.21D-01 4.09D-01 E= -5072.87972055915 Delta-E= -0.000009292755 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87972055915 IErMin= 6 ErrMin= 4.94D-05 ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.424D-01 0.187D+00 0.195D+00 0.238D+00 0.343D+00 Coeff: -0.443D-02 0.424D-01 0.187D+00 0.195D+00 0.238D+00 0.343D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.66D-07 MaxDP=2.28D-04 DE=-9.29D-06 OVMax= 4.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.54D-07 CP: 1.00D+00 1.08D+00 5.66D-01 4.49D-01 4.28D-01 CP: 5.54D-01 E= -5072.87972123887 Delta-E= -0.000000679720 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87972123887 IErMin= 7 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-03-0.212D-02 0.642D-01 0.785D-01 0.136D+00 0.326D+00 Coeff-Com: 0.397D+00 Coeff: -0.342D-03-0.212D-02 0.642D-01 0.785D-01 0.136D+00 0.326D+00 Coeff: 0.397D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=1.19D-04 DE=-6.80D-07 OVMax= 2.75D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 1.00D+00 1.08D+00 5.78D-01 4.39D-01 4.83D-01 CP: 6.73D-01 6.01D-01 E= -5072.87972159023 Delta-E= -0.000000351360 Rises=F Damp=F DIIS: error= 5.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87972159023 IErMin= 8 ErrMin= 5.16D-06 ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.105D-01 0.345D-02 0.116D-01 0.419D-01 0.147D+00 Coeff-Com: 0.269D+00 0.537D+00 Coeff: 0.685D-03-0.105D-01 0.345D-02 0.116D-01 0.419D-01 0.147D+00 Coeff: 0.269D+00 0.537D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=7.89D-05 DE=-3.51D-07 OVMax= 1.25D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.08D+00 5.79D-01 4.46D-01 4.94D-01 CP: 7.38D-01 7.87D-01 1.03D+00 E= -5072.87972166162 Delta-E= -0.000000071395 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87972166162 IErMin= 9 ErrMin= 3.84D-06 ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-03-0.512D-02-0.145D-01-0.136D-01-0.128D-01-0.399D-02 Coeff-Com: 0.411D-01 0.280D+00 0.728D+00 Coeff: 0.453D-03-0.512D-02-0.145D-01-0.136D-01-0.128D-01-0.399D-02 Coeff: 0.411D-01 0.280D+00 0.728D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=8.05D-05 DE=-7.14D-08 OVMax= 1.33D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.08D+00 5.79D-01 4.49D-01 5.11D-01 CP: 7.98D-01 9.00D-01 1.43D+00 1.21D+00 E= -5072.87972170089 Delta-E= -0.000000039272 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87972170089 IErMin=10 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-04 0.233D-02-0.154D-01-0.201D-01-0.393D-01-0.101D+00 Coeff-Com: -0.141D+00-0.106D+00 0.660D+00 0.761D+00 Coeff: -0.368D-04 0.233D-02-0.154D-01-0.201D-01-0.393D-01-0.101D+00 Coeff: -0.141D+00-0.106D+00 0.660D+00 0.761D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=9.83D-05 DE=-3.93D-08 OVMax= 1.63D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 7.37D-08 CP: 1.00D+00 1.08D+00 5.80D-01 4.52D-01 5.25D-01 CP: 8.69D-01 1.07D+00 1.83D+00 1.93D+00 8.84D-01 E= -5072.87972173185 Delta-E= -0.000000030952 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87972173185 IErMin=11 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 5.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.469D-02-0.563D-02-0.101D-01-0.268D-01-0.832D-01 Coeff-Com: -0.141D+00-0.226D+00 0.202D+00 0.630D+00 0.657D+00 Coeff: -0.263D-03 0.469D-02-0.563D-02-0.101D-01-0.268D-01-0.832D-01 Coeff: -0.141D+00-0.226D+00 0.202D+00 0.630D+00 0.657D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=6.65D-05 DE=-3.10D-08 OVMax= 1.16D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.08D+00 5.81D-01 4.55D-01 5.35D-01 CP: 9.11D-01 1.17D+00 2.14D+00 2.31D+00 1.40D+00 CP: 8.07D-01 E= -5072.87972174348 Delta-E= -0.000000011638 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87972174348 IErMin=12 ErrMin= 7.46D-07 ErrMax= 7.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.298D-02-0.781D-03-0.311D-02-0.113D-01-0.398D-01 Coeff-Com: -0.747D-01-0.144D+00 0.787D-02 0.302D+00 0.489D+00 0.473D+00 Coeff: -0.186D-03 0.298D-02-0.781D-03-0.311D-02-0.113D-01-0.398D-01 Coeff: -0.747D-01-0.144D+00 0.787D-02 0.302D+00 0.489D+00 0.473D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.28D-08 MaxDP=1.76D-05 DE=-1.16D-08 OVMax= 3.56D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.08D+00 5.82D-01 4.55D-01 5.38D-01 CP: 9.25D-01 1.19D+00 2.22D+00 2.45D+00 1.45D+00 CP: 1.09D+00 6.08D-01 E= -5072.87972174395 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87972174395 IErMin=13 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 7.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-04 0.774D-03 0.114D-02 0.788D-03-0.214D-03-0.443D-02 Coeff-Com: -0.122D-01-0.379D-01-0.554D-01 0.293D-01 0.161D+00 0.359D+00 Coeff-Com: 0.558D+00 Coeff: -0.581D-04 0.774D-03 0.114D-02 0.788D-03-0.214D-03-0.443D-02 Coeff: -0.122D-01-0.379D-01-0.554D-01 0.293D-01 0.161D+00 0.359D+00 Coeff: 0.558D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=7.34D-06 DE=-4.69D-10 OVMax= 1.75D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.08D+00 5.82D-01 4.56D-01 5.39D-01 CP: 9.29D-01 1.21D+00 2.25D+00 2.51D+00 1.51D+00 CP: 1.12D+00 8.75D-01 7.69D-01 E= -5072.87972174603 Delta-E= -0.000000002081 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87972174603 IErMin=14 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-05-0.208D-03 0.922D-03 0.126D-02 0.251D-02 0.656D-02 Coeff-Com: 0.968D-02 0.942D-02-0.379D-01-0.526D-01-0.123D-01 0.123D+00 Coeff-Com: 0.373D+00 0.576D+00 Coeff: 0.579D-05-0.208D-03 0.922D-03 0.126D-02 0.251D-02 0.656D-02 Coeff: 0.968D-02 0.942D-02-0.379D-01-0.526D-01-0.123D-01 0.123D+00 Coeff: 0.373D+00 0.576D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=3.26D-06 DE=-2.08D-09 OVMax= 7.79D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.71D-09 CP: 1.00D+00 1.08D+00 5.82D-01 4.56D-01 5.39D-01 CP: 9.31D-01 1.21D+00 2.26D+00 2.52D+00 1.53D+00 CP: 1.18D+00 9.11D-01 1.01D+00 9.48D-01 E= -5072.87972174502 Delta-E= 0.000000001015 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87972174603 IErMin=15 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 3.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04-0.319D-03 0.377D-03 0.689D-03 0.175D-02 0.553D-02 Coeff-Com: 0.931D-02 0.150D-01-0.135D-01-0.424D-01-0.451D-01 0.528D-02 Coeff-Com: 0.132D+00 0.391D+00 0.541D+00 Coeff: 0.170D-04-0.319D-03 0.377D-03 0.689D-03 0.175D-02 0.553D-02 Coeff: 0.931D-02 0.150D-01-0.135D-01-0.424D-01-0.451D-01 0.528D-02 Coeff: 0.132D+00 0.391D+00 0.541D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=1.72D-06 DE= 1.01D-09 OVMax= 3.78D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.53D-09 CP: 1.00D+00 1.08D+00 5.82D-01 4.56D-01 5.39D-01 CP: 9.31D-01 1.21D+00 2.27D+00 2.53D+00 1.54D+00 CP: 1.20D+00 9.62D-01 1.08D+00 1.23D+00 1.08D+00 E= -5072.87972174463 Delta-E= 0.000000000386 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.87972174603 IErMin=16 ErrMin= 8.12D-08 ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-05-0.712D-04-0.264D-03-0.267D-03-0.313D-03-0.249D-03 Coeff-Com: 0.228D-03 0.353D-02 0.123D-01 0.342D-02-0.194D-01-0.618D-01 Coeff-Com: -0.123D+00-0.826D-01 0.317D+00 0.952D+00 Coeff: 0.668D-05-0.712D-04-0.264D-03-0.267D-03-0.313D-03-0.249D-03 Coeff: 0.228D-03 0.353D-02 0.123D-01 0.342D-02-0.194D-01-0.618D-01 Coeff: -0.123D+00-0.826D-01 0.317D+00 0.952D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.70D-09 MaxDP=2.18D-06 DE= 3.86D-10 OVMax= 4.58D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.18D-09 CP: 1.00D+00 1.08D+00 5.82D-01 4.56D-01 5.39D-01 CP: 9.31D-01 1.21D+00 2.27D+00 2.53D+00 1.55D+00 CP: 1.22D+00 1.01D+00 1.21D+00 1.53D+00 1.68D+00 CP: 1.41D+00 E= -5072.87972174426 Delta-E= 0.000000000375 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -5072.87972174603 IErMin=17 ErrMin= 4.39D-08 ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-05 0.999D-04-0.346D-03-0.492D-03-0.995D-03-0.269D-02 Coeff-Com: -0.408D-02-0.440D-02 0.142D-01 0.214D-01 0.807D-02-0.439D-01 Coeff-Com: -0.142D+00-0.232D+00-0.392D-01 0.627D+00 0.798D+00 Coeff: -0.336D-05 0.999D-04-0.346D-03-0.492D-03-0.995D-03-0.269D-02 Coeff: -0.408D-02-0.440D-02 0.142D-01 0.214D-01 0.807D-02-0.439D-01 Coeff: -0.142D+00-0.232D+00-0.392D-01 0.627D+00 0.798D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=1.67D-06 DE= 3.75D-10 OVMax= 3.50D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.22D-09 CP: 1.00D+00 1.08D+00 5.82D-01 4.56D-01 5.39D-01 CP: 9.32D-01 1.21D+00 2.27D+00 2.54D+00 1.55D+00 CP: 1.23D+00 1.04D+00 1.29D+00 1.77D+00 2.11D+00 CP: 1.98D+00 1.07D+00 E= -5072.87972174447 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=14 EnMin= -5072.87972174603 IErMin=18 ErrMin= 1.81D-08 ErrMax= 1.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-13 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-05 0.814D-04-0.153D-03-0.244D-03-0.545D-03-0.168D-02 Coeff-Com: -0.263D-02-0.377D-02 0.570D-02 0.128D-01 0.106D-01-0.115D-01 Coeff-Com: -0.578D-01-0.126D+00-0.115D+00 0.150D+00 0.526D+00 0.615D+00 Coeff: -0.379D-05 0.814D-04-0.153D-03-0.244D-03-0.545D-03-0.168D-02 Coeff: -0.263D-02-0.377D-02 0.570D-02 0.128D-01 0.106D-01-0.115D-01 Coeff: -0.578D-01-0.126D+00-0.115D+00 0.150D+00 0.526D+00 0.615D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.15D-09 MaxDP=6.57D-07 DE=-2.11D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -5072.87972174 A.U. after 18 cycles NFock= 18 Conv=0.21D-08 -V/T= 2.0158 KE= 4.994049713567D+03 PE=-4.954774678829D+04 EE= 2.069917227435D+04 Leave Link 502 at Tue Apr 1 15:56:49 2025, MaxMem= 4026531840 cpu: 7479.9 elap: 416.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 15:56:49 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75293 LenP2D= 218820. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 15:56:50 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 15:56:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 15:58:09 2025, MaxMem= 4026531840 cpu: 1426.7 elap: 79.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04510514D+01 4.99617113D-01-1.30193894D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000569880 -0.000125771 0.000455021 2 1 0.000225567 0.000076432 0.000236907 3 6 0.000178924 -0.000244874 0.000063086 4 1 -0.000030697 0.000037310 0.000091987 5 6 -0.000102169 0.000325814 -0.000265027 6 1 0.000034280 -0.000004820 0.000013504 7 1 0.000044273 -0.000040197 0.000085031 8 6 -0.000137927 -0.000007155 0.000101507 9 1 0.000023266 0.000032931 0.000050470 10 1 0.000044807 -0.000094775 0.000002288 11 16 -0.000162923 -0.000246591 -0.000185548 12 6 0.000056591 0.000022133 -0.000014426 13 1 -0.000010203 -0.000003905 -0.000025824 14 1 0.000044050 0.000026858 0.000014082 15 1 -0.000000775 0.000002039 -0.000020173 16 6 0.000064803 -0.000949287 -0.000739080 17 8 -0.000207204 0.000308484 0.000109052 18 7 0.000352528 -0.000079473 -0.000056226 19 1 -0.000175075 -0.000078698 -0.000087224 20 6 0.000020332 -0.000179426 -0.000012861 21 1 -0.000030721 0.000024631 -0.000006818 22 6 -0.000203147 -0.000273452 0.000144731 23 1 -0.000016098 0.000107177 -0.000061825 24 1 0.000027701 0.000003979 0.000003057 25 16 0.000437809 0.000313902 -0.000174790 26 6 -0.000373089 -0.000039054 0.000148432 27 8 0.000088798 0.000189673 -0.000106312 28 7 0.000039751 -0.000070661 0.000409995 29 1 0.000041912 -0.000062464 -0.000262397 30 6 -0.000029640 0.000135387 -0.000197749 31 1 0.000063126 0.000039700 -0.000084766 32 6 -0.000241543 -0.000015689 0.000177295 33 1 0.000001846 -0.000014347 -0.000034854 34 1 0.000036997 0.000022930 -0.000008905 35 16 0.000029437 -0.000073350 -0.000006119 36 6 -0.000021107 0.000006297 -0.000146238 37 8 0.000081947 -0.000025905 0.000006559 38 7 0.000033782 0.000167465 0.000068963 39 1 -0.000032992 -0.000114376 0.000033596 40 6 0.000055368 -0.000137167 -0.000008823 41 1 0.000004497 0.000043713 0.000021087 42 6 -0.000038770 0.000084744 -0.000091915 43 1 -0.000039169 -0.000006491 0.000036435 44 1 0.000021788 0.000007106 -0.000003038 45 6 0.000194342 -0.000168821 0.000007777 46 7 0.000023039 0.000122168 0.000107169 47 1 -0.000021677 -0.000022199 0.000016786 48 6 -0.000143634 -0.000175196 -0.000013350 49 1 0.000019036 0.000002961 0.000006965 50 7 -0.000087986 0.000439805 -0.000057394 51 6 -0.000031668 -0.000082752 -0.000037583 52 1 0.000028068 0.000002194 0.000033454 53 6 0.000199121 -0.000084037 0.000043095 54 8 -0.000093304 0.000099620 -0.000052954 55 26 0.000272198 -0.000083372 0.000131454 56 6 -0.000163292 0.000088030 0.000081781 57 6 0.000030793 -0.000085955 0.000118147 58 6 -0.000139547 -0.000033997 -0.000167837 59 6 -0.000006238 0.000041499 -0.000043672 60 7 0.000138234 0.000028210 -0.000052526 61 6 0.000117599 -0.000104397 -0.000166534 62 6 -0.000297369 -0.000037698 0.000294754 63 6 -0.000082379 0.000223644 -0.000123008 64 6 0.000168874 -0.000025318 0.000039387 65 6 0.000055083 0.000019768 -0.000159599 66 6 -0.000092037 0.000018921 -0.000121980 67 6 0.000215515 0.000058234 0.000212860 68 6 -0.000410539 0.000212876 -0.000192534 69 8 0.000047066 -0.000106226 -0.000030795 70 8 0.000392854 -0.000227183 -0.000584428 71 7 -0.000156601 0.000250165 0.000106952 72 6 -0.000121435 0.000039638 -0.000299686 73 6 -0.000043134 -0.000195881 0.000119242 74 6 0.000068364 0.000391765 0.000034630 75 6 0.000290000 -0.000195380 0.000038382 76 6 0.000048223 0.000044251 -0.000040481 77 6 -0.000456709 -0.000431063 0.000190070 78 6 -0.000007555 0.000026417 -0.000003472 79 7 -0.000134233 -0.000056778 0.000127128 80 6 0.000163016 0.000176916 0.000133728 81 6 -0.000075960 -0.000099636 0.000003787 82 6 0.000163422 -0.000069524 0.000093162 83 6 -0.000104845 -0.000033119 -0.000186224 84 6 0.000064110 0.000041687 -0.000104206 85 6 0.000011535 0.000010372 -0.000009803 86 6 -0.000024760 0.000033908 -0.000022584 87 7 -0.000265080 0.000021858 0.000044408 88 6 0.000099741 -0.000061959 0.000123658 89 6 0.000009741 0.000042908 -0.000199704 90 6 0.000049862 0.000142619 0.000323921 91 6 0.000012848 0.000047727 -0.000163098 92 6 0.000028019 0.000011617 0.000022881 93 6 0.000027625 -0.000033360 -0.000066334 94 6 -0.000325867 0.000094707 0.000466259 95 6 0.000781700 -0.000270926 0.000271571 96 8 -0.000202869 0.000103537 -0.000127515 97 8 -0.000346087 -0.000198545 -0.000126176 98 1 -0.000008560 0.000007656 -0.000000870 99 1 -0.000009277 0.000000002 0.000017380 100 1 0.000022241 -0.000028958 -0.000004999 101 1 0.000018275 -0.000011129 0.000015452 102 1 -0.000007598 0.000001811 0.000004022 103 1 -0.000043728 0.000018967 0.000011964 104 1 0.000035513 0.000014516 0.000007193 105 1 0.000015155 -0.000042929 -0.000005234 106 1 -0.000033349 -0.000011661 -0.000001761 107 1 -0.000088249 -0.000138501 0.000149427 108 1 -0.000109213 -0.000068249 -0.000023620 109 1 0.000258480 0.000025048 0.000008453 110 1 -0.000103145 0.000018071 -0.000287075 111 1 0.000013304 0.000001802 -0.000155685 112 1 0.000008097 -0.000010444 0.000016953 113 1 0.000006290 -0.000007274 0.000006165 114 1 -0.000011774 0.000006395 0.000011727 115 1 0.000009307 -0.000010164 0.000000372 116 1 0.000014142 -0.000009049 -0.000004402 117 1 0.000015357 0.000007040 0.000015440 118 1 0.000053547 -0.000024964 -0.000096465 119 1 0.000037063 0.000035041 -0.000010892 120 1 0.000063406 0.000056717 -0.000031537 121 1 0.000010288 0.000008402 -0.000002017 122 1 -0.000044532 -0.000007188 -0.000039715 123 1 -0.000015221 0.000015249 0.000020983 124 1 -0.000039704 0.000004788 0.000014859 125 1 0.000037153 0.000030594 0.000025861 126 1 -0.000017975 0.000038968 -0.000011213 127 1 0.000125012 -0.000056394 -0.000055424 128 1 -0.000015967 -0.000019976 -0.000020489 129 1 0.000038969 0.000063247 -0.000032728 130 6 0.000314923 0.000294622 0.000035657 131 8 -0.000094572 -0.000087597 0.000005889 132 6 -0.000481060 -0.000312818 -0.000499772 133 1 0.000194922 0.000120165 0.000260639 134 1 0.000060699 0.000151269 0.000167879 135 1 0.000141142 -0.000057278 0.000089888 136 7 -0.000006535 0.000195566 0.001111545 137 1 0.000007637 0.000273741 -0.000242005 138 1 0.000175106 0.000219069 -0.000294611 139 6 -0.000071495 0.000230294 0.000274908 140 8 0.000020247 -0.000050645 -0.000100201 141 6 -0.000061323 0.000035745 -0.000010680 142 1 -0.000006202 0.000008550 0.000017568 143 1 0.000027518 -0.000036821 0.000023118 144 1 0.000009906 -0.000002526 -0.000052282 145 7 0.000291342 -0.000112895 -0.000065999 146 1 -0.000042711 0.000003609 -0.000046522 147 1 0.000001710 0.000075039 0.000089501 148 6 0.000227894 0.000051876 0.000139881 149 8 -0.000200191 -0.000009132 -0.000060235 150 6 0.000059029 0.000112971 -0.000158678 151 1 -0.000061292 0.000023416 0.000003349 152 1 -0.000037943 -0.000022119 0.000028374 153 1 -0.000012537 -0.000001350 0.000064419 154 7 -0.000441923 0.000140577 0.000133934 155 1 0.000119888 -0.000080729 -0.000074710 156 1 0.000116238 -0.000115510 -0.000095061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111545 RMS 0.000164358 Leave Link 716 at Tue Apr 1 15:58:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411417 RMS 0.000238116 Search for a local minimum. Step number 32 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23812D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 DE= -1.44D-04 DEPred=-9.96D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.1314D+00 1.1381D+00 Trust test= 1.45D+00 RLast= 3.79D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 ITU= 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00045 0.00096 0.00231 0.00240 0.00253 Eigenvalues --- 0.00259 0.00265 0.00268 0.00289 0.00300 Eigenvalues --- 0.00308 0.00330 0.00345 0.00402 0.00420 Eigenvalues --- 0.00443 0.00500 0.00536 0.00585 0.00662 Eigenvalues --- 0.00682 0.00757 0.00766 0.00770 0.00782 Eigenvalues --- 0.00797 0.00871 0.00920 0.00960 0.01017 Eigenvalues --- 0.01062 0.01081 0.01100 0.01138 0.01157 Eigenvalues --- 0.01188 0.01244 0.01267 0.01293 0.01325 Eigenvalues --- 0.01356 0.01383 0.01389 0.01420 0.01442 Eigenvalues --- 0.01463 0.01485 0.01510 0.01539 0.01559 Eigenvalues --- 0.01585 0.01596 0.01627 0.01641 0.01668 Eigenvalues --- 0.01681 0.01750 0.01777 0.01829 0.01912 Eigenvalues --- 0.01919 0.01929 0.01948 0.01962 0.01968 Eigenvalues --- 0.01979 0.02000 0.02019 0.02041 0.02065 Eigenvalues --- 0.02077 0.02109 0.02127 0.02136 0.02155 Eigenvalues --- 0.02164 0.02194 0.02239 0.02255 0.02283 Eigenvalues --- 0.02321 0.02414 0.02444 0.02495 0.02536 Eigenvalues --- 0.02700 0.02828 0.02924 0.03013 0.03090 Eigenvalues --- 0.03318 0.03337 0.03465 0.03564 0.03667 Eigenvalues --- 0.03826 0.03972 0.04150 0.04254 0.04265 Eigenvalues --- 0.04340 0.04389 0.04440 0.04618 0.04687 Eigenvalues --- 0.04752 0.04803 0.04943 0.04966 0.05043 Eigenvalues --- 0.05104 0.05141 0.05183 0.05288 0.05334 Eigenvalues --- 0.05352 0.05353 0.05389 0.05449 0.05577 Eigenvalues --- 0.05635 0.05662 0.05673 0.05675 0.05797 Eigenvalues --- 0.05820 0.05931 0.06012 0.06141 0.06201 Eigenvalues --- 0.06409 0.06417 0.06705 0.06780 0.06842 Eigenvalues --- 0.06895 0.06974 0.07019 0.07024 0.07037 Eigenvalues --- 0.07045 0.07070 0.07083 0.07178 0.07179 Eigenvalues --- 0.07218 0.07236 0.07355 0.07361 0.07399 Eigenvalues --- 0.07438 0.07523 0.07528 0.07929 0.08049 Eigenvalues --- 0.08467 0.08743 0.08983 0.09029 0.09544 Eigenvalues --- 0.09603 0.09648 0.09770 0.09869 0.09932 Eigenvalues --- 0.10221 0.10768 0.11206 0.11513 0.11669 Eigenvalues --- 0.11867 0.12191 0.12575 0.12887 0.13031 Eigenvalues --- 0.13152 0.13258 0.13362 0.13455 0.13692 Eigenvalues --- 0.13780 0.14111 0.14435 0.14788 0.15217 Eigenvalues --- 0.15368 0.15538 0.15765 0.15798 0.15899 Eigenvalues --- 0.15924 0.15971 0.15985 0.15990 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16010 0.16017 0.16026 0.16026 0.16053 Eigenvalues --- 0.16063 0.16099 0.16117 0.16153 0.16306 Eigenvalues --- 0.16343 0.16487 0.16810 0.17209 0.17408 Eigenvalues --- 0.17494 0.17707 0.17989 0.18429 0.18761 Eigenvalues --- 0.18884 0.19154 0.19359 0.19394 0.19748 Eigenvalues --- 0.19876 0.20013 0.20386 0.20760 0.21169 Eigenvalues --- 0.21264 0.21659 0.22097 0.22263 0.22475 Eigenvalues --- 0.22623 0.22736 0.22862 0.22906 0.23033 Eigenvalues --- 0.23482 0.23553 0.23597 0.23698 0.23718 Eigenvalues --- 0.23776 0.23808 0.23858 0.24018 0.24176 Eigenvalues --- 0.24246 0.24424 0.24655 0.24687 0.24799 Eigenvalues --- 0.24831 0.24846 0.24867 0.24904 0.24912 Eigenvalues --- 0.24929 0.24939 0.24957 0.24964 0.24969 Eigenvalues --- 0.24981 0.24987 0.24990 0.24997 0.24998 Eigenvalues --- 0.25005 0.25022 0.25066 0.25212 0.25298 Eigenvalues --- 0.25317 0.26257 0.26635 0.26830 0.27123 Eigenvalues --- 0.27463 0.27884 0.28083 0.28197 0.28292 Eigenvalues --- 0.28353 0.28608 0.28655 0.28665 0.28750 Eigenvalues --- 0.29120 0.29450 0.29630 0.29994 0.30543 Eigenvalues --- 0.30753 0.30980 0.31089 0.31378 0.31670 Eigenvalues --- 0.31744 0.31984 0.32246 0.32426 0.32474 Eigenvalues --- 0.32520 0.32620 0.32654 0.33349 0.33644 Eigenvalues --- 0.33860 0.33867 0.33886 0.33895 0.33926 Eigenvalues --- 0.33942 0.33952 0.33958 0.33964 0.33966 Eigenvalues --- 0.33979 0.33987 0.33995 0.34078 0.34130 Eigenvalues --- 0.34145 0.34165 0.34172 0.34176 0.34210 Eigenvalues --- 0.34225 0.34239 0.34248 0.34262 0.34270 Eigenvalues --- 0.34307 0.34327 0.34329 0.34334 0.34349 Eigenvalues --- 0.34364 0.34371 0.34373 0.34383 0.34411 Eigenvalues --- 0.34415 0.34425 0.34428 0.34439 0.34451 Eigenvalues --- 0.34454 0.34485 0.34497 0.34518 0.34523 Eigenvalues --- 0.34538 0.34567 0.34609 0.34642 0.34650 Eigenvalues --- 0.34663 0.34670 0.34733 0.34739 0.34812 Eigenvalues --- 0.35013 0.35309 0.35466 0.35559 0.35590 Eigenvalues --- 0.35631 0.36136 0.36247 0.36333 0.36478 Eigenvalues --- 0.37329 0.37407 0.37610 0.37773 0.37910 Eigenvalues --- 0.38639 0.38785 0.39334 0.39547 0.39834 Eigenvalues --- 0.41205 0.41685 0.41802 0.42404 0.43544 Eigenvalues --- 0.43878 0.44359 0.44650 0.44936 0.45247 Eigenvalues --- 0.45373 0.45479 0.45620 0.45938 0.45995 Eigenvalues --- 0.46026 0.46096 0.46199 0.46763 0.47629 Eigenvalues --- 0.48323 0.48365 0.48575 0.48817 0.48980 Eigenvalues --- 0.49060 0.49416 0.49861 0.50974 0.51312 Eigenvalues --- 0.51819 0.52045 0.52400 0.52493 0.52977 Eigenvalues --- 0.54322 0.54842 0.57673 0.58537 0.63583 Eigenvalues --- 0.67896 0.71335 0.77377 0.82414 0.82891 Eigenvalues --- 0.85061 0.88490 0.89695 0.90885 0.91354 Eigenvalues --- 0.91785 0.92348 0.93055 1.34128 1.54705 Eigenvalues --- 4.69195 26.43488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.47331842D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.44D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1048051986D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 5.32D-06 Info= 0 Equed=N FErr= 3.89D-11 BErr= 7.30D-17 Old DIIS coefficients: 1.05340 3.77711 -3.61888 -1.34857 0.68424 Old DIIS coefficients: -0.28435 0.37721 0.29968 0.16227 -0.10212 DidBck=T Rises=F RFO-DIIS coefs: 0.68419 2.45327 -2.00000 -0.87591 0.44442 RFO-DIIS coefs: -0.18469 0.24500 0.19465 0.10540 -0.06633 Iteration 1 RMS(Cart)= 0.01626844 RMS(Int)= 0.00028953 Iteration 2 RMS(Cart)= 0.00031018 RMS(Int)= 0.00006141 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006141 ITry= 1 IFail=0 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98448 -0.00004 -0.00015 -0.00128 -0.00143 1.98304 R2 2.74383 -0.00005 -0.00015 0.00040 0.00024 2.74407 R3 2.58305 -0.00003 -0.00019 0.00007 -0.00013 2.58292 R4 2.07078 0.00010 -0.00003 0.00026 0.00023 2.07101 R5 2.91529 0.00069 -0.00005 0.00036 0.00031 2.91560 R6 2.91567 -0.00002 0.00019 -0.00045 -0.00026 2.91541 R7 2.07420 -0.00000 0.00006 -0.00015 -0.00008 2.07412 R8 2.07012 -0.00008 -0.00017 -0.00019 -0.00036 2.06976 R9 2.89106 -0.00017 -0.00012 -0.00012 -0.00025 2.89082 R10 2.06149 0.00001 -0.00011 0.00007 -0.00004 2.06145 R11 2.06694 -0.00002 0.00000 -0.00004 -0.00004 2.06691 R12 3.48638 -0.00067 0.00028 -0.00012 0.00016 3.48654 R13 3.44888 -0.00000 0.00008 0.00010 0.00017 3.44906 R14 4.69306 0.00018 -0.00010 -0.00250 -0.00260 4.69046 R15 2.06587 0.00001 -0.00005 0.00006 0.00000 2.06587 R16 2.06302 0.00003 0.00005 0.00001 0.00006 2.06308 R17 2.06714 0.00002 0.00004 -0.00002 0.00002 2.06716 R18 2.32010 0.00038 0.00004 -0.00003 0.00001 2.32010 R19 2.58428 -0.00088 -0.00019 0.00014 -0.00004 2.58423 R20 1.91830 0.00013 0.00002 0.00011 0.00013 1.91842 R21 2.76309 0.00003 -0.00016 -0.00020 -0.00036 2.76273 R22 2.59631 0.00024 0.00021 0.00045 0.00067 2.59698 R23 2.06863 0.00003 -0.00008 0.00012 0.00004 2.06867 R24 2.91674 -0.00000 0.00012 -0.00009 0.00003 2.91677 R25 2.90742 -0.00002 -0.00014 -0.00005 -0.00018 2.90723 R26 2.06944 0.00000 0.00002 -0.00003 -0.00001 2.06943 R27 2.06746 -0.00001 0.00003 -0.00002 0.00001 2.06747 R28 3.46235 -0.00001 -0.00001 0.00021 0.00020 3.46255 R29 3.59166 0.00033 0.00088 0.00198 0.00286 3.59452 R30 2.33246 -0.00020 0.00006 0.00008 0.00014 2.33260 R31 2.54714 0.00023 -0.00023 -0.00030 -0.00053 2.54662 R32 1.91331 0.00003 -0.00000 0.00019 0.00019 1.91350 R33 2.74629 -0.00011 -0.00000 -0.00002 -0.00003 2.74626 R34 2.58489 0.00011 0.00004 0.00062 0.00066 2.58555 R35 2.07124 -0.00005 -0.00005 0.00011 0.00006 2.07131 R36 2.90810 0.00019 0.00031 0.00071 0.00102 2.90912 R37 2.90950 0.00011 -0.00012 -0.00024 -0.00036 2.90915 R38 2.06744 0.00004 0.00000 0.00003 0.00003 2.06747 R39 2.06592 -0.00001 -0.00003 -0.00012 -0.00015 2.06576 R40 3.48121 -0.00006 0.00011 0.00007 0.00018 3.48139 R41 3.57671 -0.00001 0.00054 0.00147 0.00200 3.57871 R42 2.33670 0.00007 0.00000 0.00025 0.00025 2.33695 R43 2.56181 -0.00010 0.00004 -0.00041 -0.00037 2.56144 R44 1.93223 -0.00005 -0.00012 -0.00006 -0.00019 1.93204 R45 2.75772 0.00005 -0.00027 0.00034 0.00007 2.75779 R46 2.06798 -0.00001 -0.00001 0.00006 0.00006 2.06803 R47 2.91281 -0.00004 0.00001 -0.00007 -0.00005 2.91275 R48 2.92058 -0.00009 -0.00006 0.00007 0.00001 2.92060 R49 2.06232 -0.00002 -0.00005 -0.00010 -0.00014 2.06217 R50 2.07574 0.00002 -0.00005 -0.00007 -0.00011 2.07562 R51 2.82746 0.00000 0.00004 0.00005 0.00009 2.82755 R52 2.62457 -0.00002 0.00003 -0.00002 0.00001 2.62458 R53 2.59430 0.00000 -0.00005 0.00000 -0.00005 2.59425 R54 1.90666 -0.00001 -0.00001 0.00001 0.00000 1.90666 R55 2.57176 0.00013 -0.00000 -0.00006 -0.00006 2.57170 R56 2.04013 -0.00000 -0.00000 -0.00000 -0.00001 2.04012 R57 2.49358 0.00003 -0.00001 0.00003 0.00002 2.49360 R58 2.60654 -0.00014 0.00001 0.00007 0.00008 2.60662 R59 3.85330 -0.00005 0.00001 0.00061 0.00062 3.85392 R60 2.03889 -0.00002 0.00000 -0.00004 -0.00003 2.03886 R61 2.33183 0.00008 -0.00002 0.00001 -0.00000 2.33183 R62 2.56970 -0.00014 -0.00010 -0.00018 -0.00028 2.56941 R63 3.81350 0.00036 0.00020 0.00105 0.00125 3.81474 R64 3.86006 0.00014 -0.00035 -0.00117 -0.00152 3.85854 R65 3.85113 -0.00001 -0.00006 -0.00021 -0.00027 3.85087 R66 3.81453 -0.00015 0.00015 0.00037 0.00052 3.81505 R67 2.63743 0.00029 0.00012 -0.00002 0.00010 2.63753 R68 2.63424 0.00047 0.00012 0.00005 0.00017 2.63441 R69 2.06114 0.00007 0.00001 0.00023 0.00024 2.06137 R70 2.62088 -0.00017 -0.00010 0.00028 0.00018 2.62106 R71 2.64550 -0.00021 -0.00007 -0.00022 -0.00029 2.64520 R72 2.04957 0.00000 0.00003 -0.00013 -0.00011 2.04947 R73 2.64049 -0.00007 0.00007 0.00046 0.00053 2.64102 R74 2.63620 -0.00002 -0.00027 -0.00036 -0.00063 2.63557 R75 2.05092 0.00001 -0.00000 -0.00007 -0.00007 2.05084 R76 2.64412 0.00005 0.00005 0.00013 0.00018 2.64430 R77 2.62371 0.00008 0.00000 -0.00011 -0.00011 2.62361 R78 2.05015 0.00002 -0.00004 -0.00002 -0.00006 2.05009 R79 2.58988 0.00004 0.00004 0.00009 0.00012 2.59000 R80 2.59703 0.00022 0.00015 0.00031 0.00046 2.59748 R81 2.76984 0.00061 0.00023 -0.00093 -0.00070 2.76914 R82 2.58449 -0.00025 -0.00004 0.00004 0.00001 2.58450 R83 2.84022 -0.00004 0.00016 -0.00005 0.00011 2.84033 R84 2.75996 -0.00031 -0.00021 0.00026 0.00005 2.76000 R85 2.83431 0.00009 0.00003 0.00047 0.00050 2.83481 R86 2.06969 0.00006 -0.00004 0.00021 0.00017 2.06986 R87 2.07588 -0.00008 0.00001 -0.00102 -0.00101 2.07486 R88 2.06727 0.00014 0.00002 0.00168 0.00170 2.06897 R89 2.92804 -0.00032 0.00039 -0.00018 0.00020 2.92824 R90 2.06933 0.00001 0.00003 0.00007 0.00010 2.06943 R91 2.07196 0.00000 -0.00005 0.00007 0.00003 2.07198 R92 2.93330 0.00064 -0.00016 0.00033 0.00017 2.93347 R93 2.07610 0.00001 0.00006 0.00011 0.00017 2.07627 R94 2.06785 -0.00001 0.00016 0.00007 0.00022 2.06807 R95 2.36287 0.00006 0.00005 0.00062 0.00067 2.36354 R96 2.41728 -0.00049 0.00007 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-0.82294 0.00001 -0.00081 0.00085 0.00003 -0.82290 D365 1.26150 0.00001 -0.00083 0.00107 0.00024 1.26174 D366 -2.91126 -0.00000 -0.00073 0.00076 0.00003 -2.91123 D367 2.27507 -0.00004 -0.00213 -0.00065 -0.00279 2.27228 D368 -1.92369 -0.00003 -0.00215 -0.00043 -0.00258 -1.92626 D369 0.18674 -0.00005 -0.00205 -0.00074 -0.00279 0.18395 D370 3.10341 0.00006 -0.00103 -0.00213 -0.00316 3.10025 D371 -0.01686 0.00003 -0.00005 -0.00048 -0.00054 -0.01740 D372 -0.01968 0.00006 -0.00150 -0.00403 -0.00553 -0.02520 D373 -3.13995 0.00002 -0.00053 -0.00238 -0.00290 3.14033 D374 -1.14487 0.00009 -0.00081 -0.00421 -0.00502 -1.14989 D375 1.00523 0.00004 -0.00133 -0.00459 -0.00592 0.99930 D376 3.10801 0.00005 -0.00127 -0.00434 -0.00561 3.10240 D377 1.97365 0.00009 -0.00022 -0.00185 -0.00208 1.97157 D378 -2.15944 0.00004 -0.00075 -0.00223 -0.00298 -2.16242 D379 -0.05666 0.00006 -0.00068 -0.00198 -0.00267 -0.05932 D380 1.16225 -0.00005 -0.00017 0.00047 0.00029 1.16254 D381 -3.03684 -0.00004 -0.00004 0.00081 0.00076 -3.03607 D382 -0.95539 -0.00005 -0.00015 0.00046 0.00031 -0.95509 D383 -1.05907 0.00002 0.00027 0.00024 0.00051 -1.05856 D384 1.02502 0.00003 0.00041 0.00058 0.00099 1.02601 D385 3.10647 0.00002 0.00029 0.00023 0.00053 3.10700 D386 3.10452 0.00002 0.00006 -0.00013 -0.00006 3.10445 D387 -1.09458 0.00002 0.00020 0.00021 0.00041 -1.09416 D388 0.98687 0.00002 0.00009 -0.00013 -0.00004 0.98683 D389 0.02789 -0.00001 0.00120 0.00355 0.00475 0.03264 D390 -3.10854 -0.00005 0.00053 0.00229 0.00282 -3.10572 D391 -3.13396 -0.00003 0.00086 0.00099 0.00185 -3.13210 D392 0.01280 -0.00007 0.00019 -0.00027 -0.00008 0.01272 D393 -0.05740 0.00019 0.00033 -0.00273 -0.00240 -0.05980 D394 3.10204 0.00011 -0.00019 -0.00119 -0.00138 3.10067 D395 3.10475 0.00021 0.00067 -0.00012 0.00054 3.10530 D396 -0.01900 0.00013 0.00016 0.00142 0.00157 -0.01743 D397 -3.13810 -0.00005 -0.00115 -0.00227 -0.00342 -3.14152 D398 0.01391 -0.00002 -0.00037 -0.00088 -0.00125 0.01266 D399 -0.00160 -0.00001 -0.00048 -0.00103 -0.00151 -0.00311 D400 -3.13278 0.00002 0.00030 0.00037 0.00066 -3.13212 D401 -0.00956 0.00008 0.00054 0.00178 0.00232 -0.00724 D402 3.12284 0.00014 0.00097 0.00299 0.00394 3.12678 D403 3.12104 0.00005 -0.00028 0.00031 0.00004 3.12108 D404 -0.02974 0.00010 0.00015 0.00153 0.00166 -0.02808 D405 -1.00382 -0.00002 -0.00008 -0.00055 -0.00063 -1.00446 D406 1.09029 -0.00001 -0.00002 -0.00041 -0.00043 1.08986 D407 -3.10487 -0.00001 0.00001 -0.00065 -0.00065 -3.10551 D408 2.15054 0.00002 0.00087 0.00115 0.00202 2.15256 D409 -2.03854 0.00003 0.00093 0.00130 0.00223 -2.03631 D410 0.04949 0.00003 0.00096 0.00105 0.00201 0.05150 D411 -3.10566 -0.00022 -0.00097 -0.00055 -0.00151 -3.10717 D412 0.01826 -0.00014 -0.00046 -0.00207 -0.00252 0.01574 D413 0.04476 -0.00027 -0.00134 -0.00173 -0.00309 0.04167 D414 -3.11450 -0.00019 -0.00083 -0.00325 -0.00410 -3.11860 D415 1.89881 -0.00015 -0.00195 -0.00234 -0.00429 1.89452 D416 -2.31340 -0.00001 -0.00204 -0.00289 -0.00493 -2.31833 D417 -0.27004 0.00000 -0.00163 -0.00246 -0.00410 -0.27414 D418 -1.25368 -0.00009 -0.00146 -0.00089 -0.00235 -1.25603 D419 0.81730 0.00006 -0.00155 -0.00144 -0.00299 0.81431 D420 2.86066 0.00006 -0.00115 -0.00101 -0.00216 2.85850 D421 1.87577 0.00025 0.00746 0.01128 0.01874 1.89451 D422 -2.30628 0.00020 0.01001 0.01311 0.02311 -2.28317 D423 -0.27314 0.00020 0.01031 0.01347 0.02379 -0.24936 D424 -0.24107 0.00011 0.00781 0.01188 0.01969 -0.22138 D425 1.86007 0.00006 0.01035 0.01370 0.02406 1.88412 D426 -2.38998 0.00006 0.01066 0.01407 0.02473 -2.36524 D427 -2.25829 0.00005 0.00765 0.01130 0.01895 -2.23934 D428 -0.15716 0.00000 0.01019 0.01313 0.02332 -0.13384 D429 1.87598 0.00000 0.01050 0.01349 0.02400 1.89998 D430 -3.13982 0.00023 -0.00388 -0.00937 -0.01324 3.13012 D431 0.01147 -0.00004 -0.00128 -0.01117 -0.01245 -0.00098 D432 1.01326 0.00005 -0.00674 -0.01157 -0.01830 0.99495 D433 -2.11864 -0.00022 -0.00414 -0.01338 -0.01751 -2.13615 D434 -0.96093 0.00023 -0.00620 -0.01085 -0.01706 -0.97799 D435 2.19037 -0.00004 -0.00360 -0.01266 -0.01627 2.17410 D436 -2.45994 -0.00018 0.00506 0.01362 0.01868 -2.44125 D437 -0.34507 0.00007 0.00647 0.01522 0.02169 -0.32338 D438 1.75428 -0.00002 0.00802 0.01688 0.02490 1.77918 D439 0.65802 -0.00020 0.00176 0.01338 0.01515 0.67317 D440 2.77289 0.00004 0.00317 0.01498 0.01815 2.79104 D441 -1.41094 -0.00005 0.00472 0.01665 0.02136 -1.38958 D442 -2.37983 -0.00001 0.00108 -0.03138 -0.03030 -2.41013 D443 -0.25019 -0.00004 0.00083 -0.03124 -0.03041 -0.28060 D444 1.86239 -0.00004 0.00111 -0.03279 -0.03168 1.83071 D445 0.75111 0.00000 0.00154 -0.02943 -0.02789 0.72322 D446 2.88075 -0.00003 0.00129 -0.02929 -0.02800 2.85275 D447 -1.28985 -0.00003 0.00156 -0.03084 -0.02928 -1.31913 D448 -1.42269 -0.00001 0.00577 -0.05598 -0.05022 -1.47291 D449 0.67476 -0.00001 0.00570 -0.05476 -0.04906 0.62570 D450 2.78627 -0.00008 0.00551 -0.05237 -0.04685 2.73941 D451 1.69218 0.00005 0.00716 -0.05728 -0.05012 1.64205 D452 -2.49356 0.00004 0.00709 -0.05606 -0.04896 -2.54252 D453 -0.38205 -0.00002 0.00691 -0.05367 -0.04676 -0.42881 Item Value Threshold Converged? Maximum Force 0.001411 0.002500 YES RMS Force 0.000238 0.001667 YES Maximum Displacement 0.146855 0.010000 NO RMS Displacement 0.016262 0.006667 NO Predicted change in Energy=-7.301613D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 15:58:10 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.686898 -1.646179 2.401486 2 1 0 16.375271 -1.968075 1.677795 3 6 0 15.033233 -0.363003 2.215001 4 1 0 15.064804 0.208884 3.149356 5 6 0 15.721055 0.424948 1.080773 6 1 0 15.866750 -0.254678 0.231328 7 1 0 15.049011 1.227506 0.758485 8 6 0 17.105612 0.981093 1.418191 9 1 0 17.753353 0.182410 1.782252 10 1 0 17.572510 1.395875 0.520263 11 16 0 17.163049 2.286879 2.720361 12 6 0 16.094553 3.550325 1.950142 13 1 0 15.055900 3.209537 1.936736 14 1 0 16.177812 4.449415 2.563809 15 1 0 16.436624 3.778996 0.936583 16 6 0 13.531478 -0.469382 1.878029 17 8 0 12.772472 0.488969 1.991296 18 7 0 21.462213 10.707396 -0.041625 19 1 0 21.254322 10.623312 -1.031732 20 6 0 21.182400 9.498592 0.731590 21 1 0 20.196663 9.561523 1.203518 22 6 0 21.243489 8.270420 -0.201263 23 1 0 22.249694 8.180526 -0.624000 24 1 0 21.041174 7.361962 0.373836 25 16 0 20.066504 8.314468 -1.604863 26 6 0 22.177327 9.267148 1.881963 27 8 0 21.786942 8.693497 2.902830 28 7 0 21.265704 9.376403 6.115495 29 1 0 20.283092 9.344490 5.873057 30 6 0 21.746826 8.349486 7.024300 31 1 0 21.985315 8.790009 7.999221 32 6 0 20.698490 7.234105 7.187990 33 1 0 20.528107 6.732461 6.230763 34 1 0 21.082240 6.499837 7.901133 35 16 0 19.078952 7.900273 7.760078 36 6 0 23.068063 7.719829 6.547034 37 8 0 23.923471 7.363188 7.365825 38 7 0 23.191652 7.529394 5.210726 39 1 0 22.550550 7.989719 4.560821 40 6 0 24.425858 6.986211 4.652680 41 1 0 24.809429 6.269959 5.385803 42 6 0 24.198855 6.291719 3.295495 43 1 0 23.874376 7.038679 2.569134 44 1 0 25.175292 5.934584 2.941307 45 6 0 23.206019 5.172372 3.309146 46 7 0 23.529004 3.857328 3.617838 47 1 0 24.443036 3.505653 3.860479 48 6 0 22.400859 3.103733 3.511091 49 1 0 22.361956 2.039176 3.686344 50 7 0 21.376484 3.857575 3.159507 51 6 0 21.861798 5.142435 3.032020 52 1 0 21.215401 5.962823 2.761463 53 6 0 25.429580 8.155464 4.534371 54 8 0 25.614891 8.786001 3.489997 55 26 0 19.472196 3.182879 2.880841 56 6 0 20.402946 -0.028608 3.655368 57 6 0 20.171455 2.582694 -0.401504 58 6 0 18.502996 6.388147 2.095581 59 6 0 18.877828 3.803224 6.177139 60 7 0 20.162789 1.599373 1.836505 61 6 0 20.410571 0.336654 2.308311 62 6 0 20.726385 -0.583666 1.212607 63 6 0 20.745400 0.177096 0.076224 64 6 0 20.366505 1.528900 0.478984 65 6 0 21.005824 -0.270552 -1.331659 66 6 0 20.801704 -2.079364 1.340418 67 6 0 19.386736 -2.705234 1.425752 68 6 0 18.532107 -2.537790 0.140728 69 8 0 19.121254 -2.620417 -0.959457 70 8 0 17.276824 -2.363129 0.310927 71 7 0 19.331317 4.281400 1.165452 72 6 0 19.684721 3.857332 -0.088812 73 6 0 19.482619 4.906923 -1.062561 74 6 0 18.994289 5.993965 -0.364769 75 6 0 18.918901 5.581898 1.032481 76 6 0 19.763936 4.779973 -2.532890 77 6 0 18.601394 7.342062 -0.879600 78 6 0 17.522726 7.330022 -1.972151 79 7 0 18.768013 4.777946 3.935581 80 6 0 18.446069 6.018965 3.439311 81 6 0 18.064514 6.914897 4.511453 82 6 0 18.153132 6.182640 5.676284 83 6 0 18.609234 4.851449 5.289937 84 6 0 17.707438 8.361630 4.318365 85 6 0 17.880028 6.596710 7.089500 86 6 0 16.466737 7.141699 7.343328 87 7 0 19.627957 2.104685 4.580532 88 6 0 19.351984 2.540203 5.849299 89 6 0 19.628785 1.491842 6.825268 90 6 0 20.075784 0.405942 6.124037 91 6 0 20.055107 0.809873 4.713378 92 6 0 19.424490 1.632107 8.304581 93 6 0 20.515892 -0.932889 6.642137 94 6 0 19.549562 -2.112514 6.357128 95 6 0 20.062260 -3.139829 5.280751 96 8 0 19.283311 -4.095777 5.065389 97 8 0 21.192991 -2.904762 4.762293 98 1 0 19.995541 2.472964 8.724390 99 1 0 18.368391 1.806797 8.554082 100 1 0 19.736366 0.725097 8.830944 101 1 0 18.445901 8.863595 3.678751 102 1 0 16.727596 8.488455 3.835327 103 1 0 17.679184 8.899208 5.270133 104 1 0 20.634539 4.140800 -2.716922 105 1 0 18.920328 4.329248 -3.075670 106 1 0 19.971817 5.754288 -2.985158 107 1 0 20.100949 -0.693603 -1.781058 108 1 0 21.389172 0.547706 -1.955388 109 1 0 21.745084 -1.078036 -1.344657 110 1 0 19.366555 -2.680362 7.279403 111 1 0 18.565304 -1.751046 6.035647 112 1 0 16.257898 8.034472 6.747652 113 1 0 15.735243 6.373412 7.069879 114 1 0 16.325389 7.391735 8.401848 115 1 0 17.848100 6.777383 -2.857725 116 1 0 16.626473 6.836867 -1.580406 117 1 0 17.253848 8.348726 -2.277190 118 1 0 19.504309 -3.778693 1.628324 119 1 0 18.854738 -2.301209 2.292587 120 1 0 21.464800 -1.221221 6.170813 121 1 0 20.697026 -0.840515 7.721432 122 1 0 21.299584 -2.496073 0.458546 123 1 0 21.356953 -2.377248 2.237724 124 1 0 18.704623 3.982718 7.232936 125 1 0 18.201312 7.405216 1.866789 126 1 0 20.376622 2.381776 -1.447328 127 1 0 20.695929 -1.047926 3.910447 128 1 0 18.018460 5.736303 7.746210 129 1 0 18.235539 7.959646 -0.056267 130 6 0 15.481487 -2.372092 3.541249 131 8 0 14.691346 -2.013793 4.420201 132 6 0 16.272251 -3.667964 3.622227 133 1 0 15.626596 -4.441572 4.052764 134 1 0 16.631178 -3.986100 2.638714 135 1 0 17.150355 -3.572427 4.277262 136 7 0 13.137640 -1.671180 1.357767 137 1 0 13.760625 -2.458737 1.482186 138 1 0 12.143974 -1.844254 1.303492 139 6 0 21.292365 11.952008 0.515764 140 8 0 21.168717 12.127066 1.720792 141 6 0 21.279322 13.110571 -0.473116 142 1 0 21.859152 13.937398 -0.055009 143 1 0 21.679547 12.845440 -1.456797 144 1 0 20.247769 13.459604 -0.598493 145 7 0 23.458520 9.612626 1.646920 146 1 0 24.194029 9.392850 2.323501 147 1 0 23.689405 10.129435 0.811331 148 6 0 21.975530 10.529612 5.919867 149 8 0 23.117514 10.664440 6.355959 150 6 0 21.270049 11.598502 5.105468 151 1 0 21.408774 11.419805 4.033916 152 1 0 20.192375 11.625082 5.301605 153 1 0 21.707714 12.568921 5.350045 154 7 0 26.072253 8.440047 5.698287 155 1 0 25.639421 8.086616 6.553154 156 1 0 26.501734 9.356458 5.747772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332112 0.0150437 0.0136190 Leave Link 202 at Tue Apr 1 15:58:10 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18781.1094396804 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 15:58:10 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75291 LenP2D= 218816. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1311 1300 1302 1302 1311 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 15:58:13 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 15:58:14 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000657 0.005184 0.002626 Rot= 1.000000 -0.000041 -0.000035 0.000045 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99076107779 Leave Link 401 at Tue Apr 1 15:58:24 2025, MaxMem= 4026531840 cpu: 189.2 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87630878200 DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87630878200 IErMin= 1 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.836 Goal= None Shift= 0.000 GapD= 0.836 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.82D-05 MaxDP=6.97D-03 OVMax= 7.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.82D-05 CP: 1.00D+00 E= -5072.87974058395 Delta-E= -0.003431801946 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87974058395 IErMin= 2 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.605D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.604D-01 0.106D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.30D-03 DE=-3.43D-03 OVMax= 4.92D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.06D+00 E= -5072.87969148359 Delta-E= 0.000049100359 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87974058395 IErMin= 2 ErrMin= 1.47D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 3.48D-05 IDIUse=3 WtCom= 3.73D-01 WtEn= 6.27D-01 Coeff-Com: -0.532D-01 0.715D+00 0.339D+00 Coeff-En: 0.000D+00 0.679D+00 0.321D+00 Coeff: -0.198D-01 0.692D+00 0.328D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.17D-03 DE= 4.91D-05 OVMax= 5.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.01D-06 CP: 1.00D+00 1.08D+00 3.20D-01 E= -5072.87978687749 Delta-E= -0.000095393898 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87978687749 IErMin= 4 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-06 BMatP= 3.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.259D-01 0.301D+00 0.231D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.103D+00 0.897D+00 Coeff: -0.258D-01 0.301D+00 0.231D+00 0.494D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=3.28D-04 DE=-9.54D-05 OVMax= 2.27D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.08D+00 4.53D-01 4.96D-01 E= -5072.87979407057 Delta-E= -0.000007193081 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87979407057 IErMin= 5 ErrMin= 5.20D-05 ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 8.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.116D+00 0.125D+00 0.387D+00 0.384D+00 Coeff: -0.112D-01 0.116D+00 0.125D+00 0.387D+00 0.384D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.52D-04 DE=-7.19D-06 OVMax= 8.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.63D-07 CP: 1.00D+00 1.08D+00 4.23D-01 6.38D-01 4.94D-01 E= -5072.87979665919 Delta-E= -0.000002588622 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87979665919 IErMin= 6 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.344D-01 0.515D-01 0.193D+00 0.275D+00 0.450D+00 Coeff: -0.386D-02 0.344D-01 0.515D-01 0.193D+00 0.275D+00 0.450D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=1.46D-04 DE=-2.59D-06 OVMax= 2.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.73D-07 CP: 1.00D+00 1.08D+00 4.29D-01 6.52D-01 5.51D-01 CP: 6.35D-01 E= -5072.87979671514 Delta-E= -0.000000055948 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87979671514 IErMin= 6 ErrMin= 1.74D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-03 0.249D-02 0.171D-01 0.856D-01 0.167D+00 0.444D+00 Coeff-Com: 0.284D+00 Coeff: -0.781D-03 0.249D-02 0.171D-01 0.856D-01 0.167D+00 0.444D+00 Coeff: 0.284D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=7.80D-05 DE=-5.59D-08 OVMax= 1.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.08D+00 4.34D-01 6.49D-01 5.84D-01 CP: 6.94D-01 4.34D-01 E= -5072.87979690320 Delta-E= -0.000000188058 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87979690320 IErMin= 8 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.754D-02-0.566D-03 0.147D-01 0.573D-01 0.229D+00 Coeff-Com: 0.223D+00 0.483D+00 Coeff: 0.413D-03-0.754D-02-0.566D-03 0.147D-01 0.573D-01 0.229D+00 Coeff: 0.223D+00 0.483D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=3.51D-05 DE=-1.88D-07 OVMax= 5.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.08D+00 4.34D-01 6.54D-01 5.83D-01 CP: 7.59D-01 5.22D-01 7.93D-01 E= -5072.87979692402 Delta-E= -0.000000020820 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87979692402 IErMin= 9 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.557D-02-0.322D-02-0.437D-02 0.104D-01 0.787D-01 Coeff-Com: 0.101D+00 0.322D+00 0.501D+00 Coeff: 0.406D-03-0.557D-02-0.322D-02-0.437D-02 0.104D-01 0.787D-01 Coeff: 0.101D+00 0.322D+00 0.501D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.92D-08 MaxDP=2.49D-05 DE=-2.08D-08 OVMax= 4.52D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 1.00D+00 1.08D+00 4.34D-01 6.55D-01 5.93D-01 CP: 7.73D-01 5.78D-01 1.00D+00 9.70D-01 E= -5072.87979693169 Delta-E= -0.000000007672 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87979693169 IErMin=10 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.644D-03-0.200D-02-0.937D-02-0.176D-01-0.438D-01 Coeff-Com: -0.254D-01 0.160D-01 0.345D+00 0.738D+00 Coeff: 0.108D-03-0.644D-03-0.200D-02-0.937D-02-0.176D-01-0.438D-01 Coeff: -0.254D-01 0.160D-01 0.345D+00 0.738D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.19D-08 MaxDP=3.23D-05 DE=-7.67D-09 OVMax= 6.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 1.08D+00 4.34D-01 6.56D-01 5.96D-01 CP: 8.03D-01 6.29D-01 1.20D+00 1.44D+00 1.08D+00 E= -5072.87979693767 Delta-E= -0.000000005977 Rises=F Damp=F DIIS: error= 8.99D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87979693767 IErMin=11 ErrMin= 8.99D-07 ErrMax= 8.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.290D-02 0.271D-03-0.535D-02-0.212D-01-0.849D-01 Coeff-Com: -0.827D-01-0.180D+00-0.213D-02 0.625D+00 0.747D+00 Coeff: -0.153D-03 0.290D-02 0.271D-03-0.535D-02-0.212D-01-0.849D-01 Coeff: -0.827D-01-0.180D+00-0.213D-02 0.625D+00 0.747D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=3.41D-05 DE=-5.98D-09 OVMax= 6.33D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.08D+00 4.34D-01 6.57D-01 6.01D-01 CP: 8.25D-01 6.90D-01 1.41D+00 1.82D+00 1.73D+00 CP: 8.90D-01 E= -5072.87979693942 Delta-E= -0.000000001757 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87979693942 IErMin=12 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 5.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.271D-02 0.101D-02-0.878D-03-0.110D-01-0.548D-01 Coeff-Com: -0.603D-01-0.158D+00-0.130D+00 0.246D+00 0.629D+00 0.536D+00 Coeff: -0.170D-03 0.271D-02 0.101D-02-0.878D-03-0.110D-01-0.548D-01 Coeff: -0.603D-01-0.158D+00-0.130D+00 0.246D+00 0.629D+00 0.536D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=1.75D-05 DE=-1.76D-09 OVMax= 3.19D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.08D+00 4.35D-01 6.58D-01 6.04D-01 CP: 8.35D-01 7.17D-01 1.53D+00 2.05D+00 1.94D+00 CP: 1.39D+00 6.80D-01 E= -5072.87979694112 Delta-E= -0.000000001695 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87979694112 IErMin=13 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-04 0.106D-02 0.637D-03 0.104D-02-0.137D-02-0.132D-01 Coeff-Com: -0.183D-01-0.581D-01-0.945D-01-0.231D-01 0.219D+00 0.402D+00 Coeff-Com: 0.585D+00 Coeff: -0.766D-04 0.106D-02 0.637D-03 0.104D-02-0.137D-02-0.132D-01 Coeff: -0.183D-01-0.581D-01-0.945D-01-0.231D-01 0.219D+00 0.402D+00 Coeff: 0.585D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=7.71D-06 DE=-1.70D-09 OVMax= 1.34D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 1.00D+00 1.08D+00 4.35D-01 6.58D-01 6.05D-01 CP: 8.41D-01 7.28D-01 1.57D+00 2.15D+00 2.09D+00 CP: 1.47D+00 9.75D-01 7.72D-01 E= -5072.87979694058 Delta-E= 0.000000000535 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.87979694112 IErMin=14 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-05-0.123D-04 0.166D-03 0.101D-02 0.210D-02 0.599D-02 Coeff-Com: 0.374D-02 0.267D-02-0.305D-01-0.854D-01-0.210D-01 0.136D+00 Coeff-Com: 0.417D+00 0.568D+00 Coeff: -0.708D-05-0.123D-04 0.166D-03 0.101D-02 0.210D-02 0.599D-02 Coeff: 0.374D-02 0.267D-02-0.305D-01-0.854D-01-0.210D-01 0.136D+00 Coeff: 0.417D+00 0.568D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.93D-09 MaxDP=2.97D-06 DE= 5.35D-10 OVMax= 4.89D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.03D-09 CP: 1.00D+00 1.08D+00 4.35D-01 6.58D-01 6.05D-01 CP: 8.43D-01 7.33D-01 1.59D+00 2.19D+00 2.13D+00 CP: 1.55D+00 1.02D+00 9.97D-01 8.25D-01 E= -5072.87979694201 Delta-E= -0.000000001430 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87979694201 IErMin=15 ErrMin= 6.64D-08 ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-05-0.207D-03-0.130D-04 0.466D-03 0.161D-02 0.633D-02 Coeff-Com: 0.584D-02 0.125D-01-0.194D-02-0.509D-01-0.552D-01 0.123D-01 Coeff-Com: 0.164D+00 0.372D+00 0.533D+00 Coeff: 0.947D-05-0.207D-03-0.130D-04 0.466D-03 0.161D-02 0.633D-02 Coeff: 0.584D-02 0.125D-01-0.194D-02-0.509D-01-0.552D-01 0.123D-01 Coeff: 0.164D+00 0.372D+00 0.533D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=1.12D-06 DE=-1.43D-09 OVMax= 1.86D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.05D-09 CP: 1.00D+00 1.08D+00 4.35D-01 6.58D-01 6.05D-01 CP: 8.43D-01 7.34D-01 1.59D+00 2.20D+00 2.15D+00 CP: 1.57D+00 1.06D+00 1.04D+00 1.00D+00 1.03D+00 E= -5072.87979694077 Delta-E= 0.000000001241 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87979694201 IErMin=16 ErrMin= 3.43D-08 ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-13 BMatP= 4.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-05-0.915D-04-0.457D-04-0.419D-04 0.199D-03 0.132D-02 Coeff-Com: 0.172D-02 0.491D-02 0.704D-02-0.104D-02-0.204D-01-0.292D-01 Coeff-Com: -0.317D-01 0.252D-01 0.241D+00 0.801D+00 Coeff: 0.618D-05-0.915D-04-0.457D-04-0.419D-04 0.199D-03 0.132D-02 Coeff: 0.172D-02 0.491D-02 0.704D-02-0.104D-02-0.204D-01-0.292D-01 Coeff: -0.317D-01 0.252D-01 0.241D+00 0.801D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=8.83D-07 DE= 1.24D-09 OVMax= 1.44D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.06D-09 CP: 1.00D+00 1.08D+00 4.35D-01 6.58D-01 6.05D-01 CP: 8.43D-01 7.34D-01 1.60D+00 2.20D+00 2.15D+00 CP: 1.58D+00 1.08D+00 1.10D+00 1.13D+00 1.39D+00 CP: 1.42D+00 E= -5072.87979694147 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.87979694201 IErMin=17 ErrMin= 2.41D-08 ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 7.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-05 0.541D-04-0.180D-04-0.260D-03-0.694D-03-0.241D-02 Coeff-Com: -0.198D-02-0.345D-02 0.498D-02 0.250D-01 0.161D-01-0.227D-01 Coeff-Com: -0.101D+00-0.172D+00-0.131D+00 0.445D+00 0.945D+00 Coeff: -0.134D-05 0.541D-04-0.180D-04-0.260D-03-0.694D-03-0.241D-02 Coeff: -0.198D-02-0.345D-02 0.498D-02 0.250D-01 0.161D-01-0.227D-01 Coeff: -0.101D+00-0.172D+00-0.131D+00 0.445D+00 0.945D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=8.85D-07 DE=-6.98D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -5072.87979694 A.U. after 17 cycles NFock= 17 Conv=0.28D-08 -V/T= 2.0158 KE= 4.994050141984D+03 PE=-4.954664573106D+04 EE= 2.069860635246D+04 Leave Link 502 at Tue Apr 1 16:04:58 2025, MaxMem= 4026531840 cpu: 7077.0 elap: 394.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 16:04:58 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75291 LenP2D= 218816. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 16:04:59 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 16:04:59 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 16:06:18 2025, MaxMem= 4026531840 cpu: 1414.2 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04850191D+01 4.74813593D-01-1.30337256D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000107917 0.000166559 0.000227456 2 1 0.000083268 -0.000185120 0.000135681 3 6 -0.000080896 -0.000275053 -0.000137199 4 1 0.000001821 0.000048661 0.000096142 5 6 -0.000034812 0.000283889 -0.000066474 6 1 0.000015422 -0.000048380 0.000026637 7 1 0.000047647 -0.000025829 0.000086886 8 6 -0.000119177 0.000144561 -0.000090869 9 1 0.000083396 0.000062117 0.000092509 10 1 -0.000021894 -0.000112338 0.000011203 11 16 -0.000246074 -0.000086314 -0.000132439 12 6 0.000029776 0.000000796 -0.000001453 13 1 -0.000008253 -0.000019421 -0.000019329 14 1 0.000050645 0.000027917 0.000003815 15 1 -0.000005326 0.000013218 -0.000013669 16 6 0.000025274 -0.001288333 -0.000600083 17 8 -0.000309588 0.000420714 0.000044632 18 7 0.000438501 0.000221671 0.000042569 19 1 -0.000139946 -0.000098934 -0.000093933 20 6 -0.000036684 -0.000283529 -0.000005622 21 1 -0.000026908 0.000079044 0.000000497 22 6 -0.000177744 -0.000172810 0.000083197 23 1 -0.000031924 0.000128836 -0.000059151 24 1 0.000073921 0.000000866 -0.000018334 25 16 0.000321309 0.000008925 -0.000050060 26 6 -0.000701835 -0.000173763 0.000164423 27 8 0.000132805 0.000236008 -0.000293481 28 7 -0.000023327 -0.000040805 0.000603795 29 1 0.000143527 -0.000083647 -0.000428929 30 6 -0.000034190 0.000093152 -0.000223444 31 1 0.000075380 0.000087133 -0.000085327 32 6 -0.000157785 0.000061455 0.000147307 33 1 0.000004852 -0.000010677 -0.000024443 34 1 0.000028115 -0.000006494 -0.000004448 35 16 -0.000023069 -0.000110216 -0.000075355 36 6 0.000011801 -0.000271915 -0.000019938 37 8 0.000175147 0.000052526 0.000046226 38 7 0.000096402 0.000111021 0.000168854 39 1 -0.000091940 0.000029723 -0.000060559 40 6 0.000063560 -0.000100849 0.000082740 41 1 -0.000009917 0.000002963 -0.000011017 42 6 -0.000098857 0.000035553 -0.000017373 43 1 -0.000010079 0.000005753 -0.000028995 44 1 0.000049813 0.000006487 -0.000002445 45 6 0.000177170 -0.000115803 0.000007703 46 7 0.000060035 0.000176239 0.000036929 47 1 -0.000023171 -0.000033663 -0.000000893 48 6 -0.000200732 -0.000180317 0.000114283 49 1 0.000023511 0.000000549 -0.000014018 50 7 -0.000050140 0.000432401 -0.000161328 51 6 -0.000027900 -0.000159310 -0.000053949 52 1 0.000001593 -0.000004304 0.000040233 53 6 0.000024315 -0.000082827 0.000101645 54 8 -0.000059203 0.000076664 -0.000087677 55 26 0.000328412 -0.000343661 0.000299980 56 6 -0.000014793 0.000018115 0.000301711 57 6 0.000096618 -0.000221811 0.000063676 58 6 0.000010083 -0.000055251 -0.000440090 59 6 0.000011181 0.000074664 -0.000133184 60 7 0.000141944 0.000010390 -0.000092855 61 6 0.000311818 -0.000156889 -0.000272227 62 6 -0.000402195 -0.000060561 0.000306896 63 6 -0.000030428 0.000256458 -0.000285564 64 6 0.000100479 0.000076007 0.000113247 65 6 0.000311721 0.000103944 -0.000166404 66 6 -0.000268695 -0.000008134 -0.000193236 67 6 0.000219273 0.000102886 0.000279435 68 6 -0.000528142 0.000143601 -0.000197181 69 8 -0.000052470 -0.000371067 -0.000073675 70 8 0.000465797 -0.000052253 -0.000335881 71 7 -0.000078135 0.000072987 -0.000153059 72 6 -0.000021314 0.000185694 -0.000078267 73 6 -0.000101440 -0.000110027 0.000067181 74 6 0.000026090 0.000145601 0.000065540 75 6 0.000082866 0.000004619 0.000218113 76 6 0.000048843 0.000008187 -0.000040424 77 6 -0.000266808 -0.000054221 -0.000012935 78 6 -0.000053736 -0.000046724 0.000059322 79 7 -0.000225515 0.000028029 -0.000136514 80 6 0.000053488 0.000070378 0.000487719 81 6 0.000066303 -0.000045492 -0.000172747 82 6 0.000046137 -0.000272765 0.000041917 83 6 -0.000047185 0.000062197 0.000073922 84 6 0.000019701 -0.000010838 -0.000045916 85 6 0.000217161 0.000197542 0.000110451 86 6 -0.000078383 -0.000027026 -0.000005934 87 7 -0.000103370 0.000306042 0.000111727 88 6 0.000073104 -0.000159570 0.000071671 89 6 -0.000119069 -0.000022693 -0.000229302 90 6 0.000195237 0.000196706 0.000277460 91 6 -0.000184074 -0.000228597 -0.000173814 92 6 0.000019095 0.000005849 0.000017535 93 6 -0.000069186 -0.000088170 -0.000061690 94 6 -0.000431925 0.000280627 0.000045965 95 6 0.001153379 -0.000150097 0.000758146 96 8 -0.000332369 -0.000110816 -0.000376079 97 8 -0.000516445 0.000105241 -0.000326400 98 1 -0.000007177 0.000015670 -0.000001702 99 1 -0.000012441 0.000005386 0.000031010 100 1 0.000024318 -0.000022741 -0.000005141 101 1 0.000018822 0.000033143 0.000008373 102 1 -0.000003134 -0.000011000 -0.000014910 103 1 -0.000038380 0.000025058 -0.000001018 104 1 0.000023465 0.000013373 0.000006172 105 1 0.000006177 -0.000037024 -0.000003873 106 1 -0.000015159 -0.000013038 -0.000009984 107 1 -0.000097992 -0.000072448 0.000233494 108 1 -0.000086434 0.000023317 -0.000055461 109 1 0.000193225 0.000070823 -0.000003635 110 1 -0.000029086 -0.000004159 -0.000182347 111 1 0.000033151 0.000042138 -0.000031119 112 1 0.000013722 -0.000000632 0.000002317 113 1 0.000006748 -0.000002589 -0.000001541 114 1 -0.000018455 0.000015366 0.000017886 115 1 0.000002413 0.000002462 0.000008312 116 1 0.000032849 -0.000001034 0.000002286 117 1 0.000007921 0.000017552 -0.000005940 118 1 -0.000053460 0.000011058 -0.000000211 119 1 0.000082647 -0.000060594 -0.000019158 120 1 0.000072532 -0.000065500 0.000022744 121 1 0.000048690 0.000002760 0.000001905 122 1 0.000029425 0.000020814 0.000007449 123 1 -0.000006426 0.000013520 0.000037719 124 1 -0.000042966 0.000013666 0.000027107 125 1 -0.000022056 0.000034151 0.000016911 126 1 -0.000001005 0.000020700 -0.000001577 127 1 -0.000004621 -0.000041304 -0.000091648 128 1 0.000019610 -0.000027580 -0.000024288 129 1 -0.000025095 0.000005013 -0.000003809 130 6 0.000150201 -0.000259666 0.000049270 131 8 -0.000105127 0.000081448 0.000050165 132 6 -0.000504507 -0.000068782 0.000151987 133 1 0.000062394 0.000092975 0.000036955 134 1 0.000087734 0.000114474 0.000038650 135 1 0.000354466 -0.000003217 -0.000126030 136 7 0.000067016 0.000408807 0.001049834 137 1 0.000015826 0.000290072 -0.000273384 138 1 0.000207300 0.000219855 -0.000254189 139 6 -0.000164053 0.000010876 0.000031546 140 8 0.000085039 0.000004554 -0.000071638 141 6 -0.000004053 0.000062783 0.000040737 142 1 -0.000004408 0.000022089 0.000001471 143 1 0.000024611 -0.000037824 0.000019554 144 1 0.000011793 -0.000030543 -0.000027460 145 7 0.000411519 -0.000017661 -0.000173075 146 1 0.000065661 0.000062731 0.000068665 147 1 -0.000029053 0.000106158 0.000090670 148 6 0.000055204 0.000127628 0.000451854 149 8 -0.000155467 -0.000138876 -0.000177142 150 6 0.000190992 0.000148674 -0.000338496 151 1 -0.000158071 0.000024288 0.000053275 152 1 -0.000066883 -0.000077744 0.000058525 153 1 0.000014781 -0.000058409 0.000091067 154 7 -0.000290032 0.000115008 0.000142968 155 1 -0.000055255 -0.000026943 -0.000092755 156 1 0.000127767 -0.000102932 -0.000110708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288333 RMS 0.000182438 Leave Link 716 at Tue Apr 1 16:06:18 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090323 RMS 0.000188662 Search for a local minimum. Step number 33 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18866D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 DE= -7.52D-05 DEPred=-7.30D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.9027D+00 7.6956D-01 Trust test= 1.03D+00 RLast= 2.57D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 ITU= -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00035 0.00073 0.00231 0.00245 0.00259 Eigenvalues --- 0.00260 0.00265 0.00268 0.00287 0.00305 Eigenvalues --- 0.00316 0.00341 0.00380 0.00396 0.00437 Eigenvalues --- 0.00497 0.00531 0.00537 0.00586 0.00615 Eigenvalues --- 0.00678 0.00745 0.00761 0.00772 0.00782 Eigenvalues --- 0.00790 0.00864 0.00918 0.00969 0.01011 Eigenvalues --- 0.01056 0.01080 0.01105 0.01148 0.01172 Eigenvalues --- 0.01187 0.01245 0.01255 0.01299 0.01350 Eigenvalues --- 0.01360 0.01386 0.01391 0.01421 0.01456 Eigenvalues --- 0.01469 0.01476 0.01527 0.01542 0.01558 Eigenvalues --- 0.01585 0.01606 0.01627 0.01645 0.01668 Eigenvalues --- 0.01681 0.01756 0.01781 0.01830 0.01913 Eigenvalues --- 0.01919 0.01933 0.01957 0.01959 0.01974 Eigenvalues --- 0.01979 0.01996 0.02028 0.02041 0.02066 Eigenvalues --- 0.02075 0.02108 0.02127 0.02147 0.02160 Eigenvalues --- 0.02179 0.02206 0.02251 0.02256 0.02279 Eigenvalues --- 0.02366 0.02406 0.02434 0.02495 0.02539 Eigenvalues --- 0.02727 0.02791 0.02872 0.02980 0.03054 Eigenvalues --- 0.03327 0.03331 0.03486 0.03556 0.03669 Eigenvalues --- 0.03847 0.03967 0.04152 0.04250 0.04267 Eigenvalues --- 0.04342 0.04388 0.04512 0.04616 0.04689 Eigenvalues --- 0.04757 0.04794 0.04934 0.04993 0.05049 Eigenvalues --- 0.05094 0.05146 0.05182 0.05334 0.05343 Eigenvalues --- 0.05352 0.05354 0.05404 0.05453 0.05589 Eigenvalues --- 0.05645 0.05670 0.05674 0.05683 0.05798 Eigenvalues --- 0.05822 0.05936 0.06016 0.06147 0.06222 Eigenvalues --- 0.06399 0.06433 0.06727 0.06772 0.06841 Eigenvalues --- 0.06904 0.06976 0.07010 0.07023 0.07041 Eigenvalues --- 0.07043 0.07069 0.07081 0.07179 0.07181 Eigenvalues --- 0.07214 0.07227 0.07351 0.07373 0.07421 Eigenvalues --- 0.07512 0.07522 0.07552 0.07932 0.08039 Eigenvalues --- 0.08495 0.08718 0.08986 0.09036 0.09515 Eigenvalues --- 0.09611 0.09656 0.09771 0.09873 0.09920 Eigenvalues --- 0.10224 0.10780 0.11198 0.11508 0.11661 Eigenvalues --- 0.11866 0.12193 0.12522 0.12883 0.13055 Eigenvalues --- 0.13144 0.13288 0.13356 0.13460 0.13641 Eigenvalues --- 0.13724 0.14106 0.14423 0.14815 0.15231 Eigenvalues --- 0.15331 0.15523 0.15743 0.15805 0.15899 Eigenvalues --- 0.15923 0.15970 0.15985 0.15989 0.15994 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16008 Eigenvalues --- 0.16013 0.16017 0.16024 0.16041 0.16048 Eigenvalues --- 0.16075 0.16097 0.16107 0.16165 0.16287 Eigenvalues --- 0.16363 0.16400 0.16795 0.17213 0.17410 Eigenvalues --- 0.17503 0.17681 0.18004 0.18427 0.18758 Eigenvalues --- 0.18884 0.19126 0.19378 0.19398 0.19799 Eigenvalues --- 0.19871 0.20014 0.20391 0.20692 0.21166 Eigenvalues --- 0.21266 0.21605 0.22077 0.22345 0.22483 Eigenvalues --- 0.22616 0.22723 0.22866 0.22903 0.23047 Eigenvalues --- 0.23444 0.23556 0.23673 0.23715 0.23750 Eigenvalues --- 0.23779 0.23808 0.23874 0.23984 0.24191 Eigenvalues --- 0.24246 0.24452 0.24591 0.24707 0.24800 Eigenvalues --- 0.24811 0.24846 0.24865 0.24894 0.24917 Eigenvalues --- 0.24932 0.24943 0.24957 0.24967 0.24978 Eigenvalues --- 0.24980 0.24986 0.24991 0.24997 0.24999 Eigenvalues --- 0.25022 0.25058 0.25082 0.25243 0.25309 Eigenvalues --- 0.25476 0.26064 0.26699 0.26937 0.27139 Eigenvalues --- 0.27464 0.27878 0.28069 0.28192 0.28241 Eigenvalues --- 0.28365 0.28458 0.28625 0.28661 0.28727 Eigenvalues --- 0.29226 0.29447 0.29637 0.29994 0.30553 Eigenvalues --- 0.30756 0.30957 0.31095 0.31371 0.31673 Eigenvalues --- 0.31814 0.32007 0.32254 0.32424 0.32468 Eigenvalues --- 0.32521 0.32625 0.32654 0.33356 0.33672 Eigenvalues --- 0.33855 0.33867 0.33887 0.33897 0.33926 Eigenvalues --- 0.33945 0.33952 0.33958 0.33963 0.33972 Eigenvalues --- 0.33979 0.33983 0.33996 0.34064 0.34127 Eigenvalues --- 0.34143 0.34158 0.34172 0.34175 0.34210 Eigenvalues --- 0.34226 0.34239 0.34248 0.34264 0.34274 Eigenvalues --- 0.34308 0.34323 0.34333 0.34338 0.34350 Eigenvalues --- 0.34365 0.34372 0.34373 0.34387 0.34408 Eigenvalues --- 0.34411 0.34422 0.34427 0.34442 0.34448 Eigenvalues --- 0.34455 0.34480 0.34488 0.34522 0.34529 Eigenvalues --- 0.34540 0.34567 0.34609 0.34639 0.34649 Eigenvalues --- 0.34659 0.34670 0.34713 0.34738 0.34773 Eigenvalues --- 0.35014 0.35304 0.35465 0.35550 0.35588 Eigenvalues --- 0.35628 0.36132 0.36215 0.36323 0.36587 Eigenvalues --- 0.37333 0.37410 0.37605 0.37759 0.38043 Eigenvalues --- 0.38636 0.38866 0.39341 0.39670 0.40052 Eigenvalues --- 0.41237 0.41712 0.41792 0.42399 0.43597 Eigenvalues --- 0.43938 0.44356 0.44654 0.44949 0.45238 Eigenvalues --- 0.45371 0.45481 0.45620 0.45932 0.45988 Eigenvalues --- 0.46002 0.46095 0.46099 0.46810 0.47630 Eigenvalues --- 0.48288 0.48395 0.48610 0.48793 0.48976 Eigenvalues --- 0.49064 0.49352 0.50058 0.51137 0.51309 Eigenvalues --- 0.52039 0.52098 0.52455 0.52584 0.52976 Eigenvalues --- 0.54164 0.54578 0.58221 0.58534 0.63487 Eigenvalues --- 0.68112 0.72022 0.77310 0.82453 0.82857 Eigenvalues --- 0.85343 0.88488 0.89674 0.90868 0.91299 Eigenvalues --- 0.91743 0.92312 0.93035 1.35470 1.54985 Eigenvalues --- 4.78275 26.24106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.31141894D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.52D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1440616841D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.49D-06 Info= 0 Equed=N FErr= 2.25D-10 BErr= 6.54D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.93D-06 Info= 0 Equed=N FErr= 4.16D-11 BErr= 7.03D-17 RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62545 1.09445 -0.08954 -0.24778 -1.51155 RFO-DIIS coefs: 0.76355 -0.20349 0.03811 0.53079 0.00000 Iteration 1 RMS(Cart)= 0.01361886 RMS(Int)= 0.00013903 Iteration 2 RMS(Cart)= 0.00012680 RMS(Int)= 0.00009699 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009699 ITry= 1 IFail=0 DXMaxC= 9.78D-02 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98304 0.00002 -0.00114 0.00035 -0.00079 1.98226 R2 2.74407 0.00013 -0.00003 0.00015 0.00012 2.74419 R3 2.58292 0.00018 -0.00037 0.00036 -0.00001 2.58291 R4 2.07101 0.00011 -0.00002 0.00030 0.00028 2.07129 R5 2.91560 0.00050 0.00017 0.00023 0.00040 2.91600 R6 2.91541 -0.00000 0.00017 -0.00038 -0.00021 2.91521 R7 2.07412 0.00001 0.00000 -0.00003 -0.00003 2.07409 R8 2.06976 -0.00007 -0.00039 0.00007 -0.00032 2.06944 R9 2.89082 -0.00008 -0.00001 -0.00007 -0.00008 2.89074 R10 2.06145 0.00003 -0.00022 0.00024 0.00002 2.06147 R11 2.06691 -0.00006 -0.00007 -0.00001 -0.00008 2.06683 R12 3.48654 -0.00043 0.00080 -0.00075 0.00004 3.48659 R13 3.44906 -0.00001 0.00027 -0.00014 0.00012 3.44918 R14 4.69046 0.00022 -0.00172 0.00193 0.00021 4.69066 R15 2.06587 0.00001 -0.00008 0.00010 0.00002 2.06589 R16 2.06308 0.00003 0.00012 -0.00004 0.00007 2.06315 R17 2.06716 0.00001 0.00007 -0.00004 0.00003 2.06719 R18 2.32010 0.00052 -0.00007 0.00038 0.00032 2.32042 R19 2.58423 -0.00109 0.00049 -0.00162 -0.00113 2.58311 R20 1.91842 0.00013 0.00002 0.00021 0.00024 1.91866 R21 2.76273 0.00020 -0.00053 0.00048 -0.00005 2.76268 R22 2.59698 0.00003 0.00052 0.00007 0.00059 2.59757 R23 2.06867 0.00003 -0.00013 0.00017 0.00004 2.06871 R24 2.91677 0.00001 0.00032 -0.00017 0.00015 2.91692 R25 2.90723 -0.00022 -0.00033 0.00007 -0.00026 2.90698 R26 2.06943 -0.00002 0.00001 -0.00002 -0.00001 2.06942 R27 2.06747 -0.00002 0.00008 -0.00011 -0.00003 2.06744 R28 3.46255 -0.00020 0.00020 -0.00013 0.00007 3.46262 R29 3.59452 0.00035 0.00255 0.00032 0.00288 3.59740 R30 2.33260 -0.00039 0.00013 -0.00017 -0.00004 2.33256 R31 2.54662 0.00047 -0.00070 0.00069 -0.00001 2.54660 R32 1.91350 -0.00003 0.00010 -0.00003 0.00008 1.91358 R33 2.74626 -0.00027 0.00013 -0.00038 -0.00026 2.74601 R34 2.58555 -0.00006 0.00029 0.00003 0.00032 2.58587 R35 2.07131 -0.00002 0.00005 -0.00010 -0.00005 2.07125 R36 2.90912 -0.00001 0.00071 -0.00007 0.00064 2.90976 R37 2.90915 0.00009 -0.00067 0.00060 -0.00007 2.90907 R38 2.06747 0.00003 -0.00003 0.00010 0.00007 2.06753 R39 2.06576 0.00001 -0.00014 0.00006 -0.00007 2.06569 R40 3.48139 -0.00007 0.00024 -0.00042 -0.00019 3.48120 R41 3.57871 -0.00011 0.00210 -0.00101 0.00109 3.57980 R42 2.33695 0.00014 0.00019 0.00001 0.00020 2.33715 R43 2.56144 -0.00004 -0.00011 -0.00014 -0.00024 2.56120 R44 1.93204 0.00011 -0.00025 0.00022 -0.00004 1.93201 R45 2.75779 -0.00006 -0.00024 0.00025 0.00001 2.75780 R46 2.06803 -0.00001 0.00005 -0.00002 0.00003 2.06806 R47 2.91275 0.00008 -0.00004 -0.00003 -0.00008 2.91268 R48 2.92060 -0.00018 0.00012 -0.00023 -0.00011 2.92048 R49 2.06217 0.00003 -0.00008 0.00005 -0.00003 2.06214 R50 2.07562 0.00004 -0.00017 0.00014 -0.00004 2.07559 R51 2.82755 -0.00006 0.00023 -0.00021 0.00002 2.82758 R52 2.62458 -0.00008 0.00011 -0.00013 -0.00002 2.62456 R53 2.59425 0.00007 -0.00010 0.00006 -0.00004 2.59421 R54 1.90666 -0.00001 -0.00002 0.00001 -0.00001 1.90665 R55 2.57170 0.00008 -0.00003 0.00015 0.00012 2.57182 R56 2.04012 -0.00000 -0.00000 -0.00000 -0.00001 2.04012 R57 2.49360 0.00001 -0.00006 0.00007 0.00001 2.49361 R58 2.60662 -0.00017 0.00014 -0.00029 -0.00015 2.60647 R59 3.85392 -0.00008 0.00064 -0.00051 0.00013 3.85405 R60 2.03886 -0.00001 0.00001 -0.00002 -0.00002 2.03885 R61 2.33183 0.00010 -0.00004 0.00009 0.00005 2.33188 R62 2.56941 -0.00016 -0.00014 -0.00018 -0.00032 2.56910 R63 3.81474 0.00033 0.00096 0.00005 0.00101 3.81575 R64 3.85854 0.00027 -0.00168 0.00089 -0.00079 3.85775 R65 3.85087 -0.00003 -0.00027 0.00025 -0.00002 3.85084 R66 3.81505 -0.00018 0.00078 -0.00055 0.00023 3.81528 R67 2.63753 0.00019 0.00046 -0.00012 0.00034 2.63787 R68 2.63441 0.00019 0.00030 -0.00026 0.00005 2.63445 R69 2.06137 0.00002 0.00016 0.00002 0.00018 2.06155 R70 2.62106 -0.00032 -0.00017 0.00006 -0.00011 2.62095 R71 2.64520 -0.00008 -0.00010 0.00012 0.00003 2.64523 R72 2.04947 -0.00000 -0.00001 -0.00003 -0.00004 2.04943 R73 2.64102 0.00002 0.00027 -0.00008 0.00019 2.64121 R74 2.63557 0.00050 -0.00066 0.00051 -0.00015 2.63543 R75 2.05084 0.00003 -0.00002 0.00001 -0.00001 2.05083 R76 2.64430 -0.00000 0.00006 -0.00007 -0.00000 2.64430 R77 2.62361 0.00002 0.00004 -0.00001 0.00003 2.62364 R78 2.05009 0.00004 -0.00009 0.00010 0.00000 2.05009 R79 2.59000 -0.00003 0.00006 -0.00009 -0.00003 2.58997 R80 2.59748 -0.00001 0.00059 -0.00021 0.00037 2.59786 R81 2.76914 0.00026 0.00019 -0.00074 -0.00054 2.76859 R82 2.58450 0.00015 0.00006 0.00012 0.00018 2.58468 R83 2.84033 0.00015 0.00064 -0.00048 0.00017 2.84049 R84 2.76000 -0.00019 -0.00028 0.00027 -0.00001 2.76000 R85 2.83481 0.00001 0.00017 0.00019 0.00036 2.83516 R86 2.06986 0.00001 -0.00012 0.00033 0.00021 2.07007 R87 2.07486 0.00002 -0.00041 -0.00018 -0.00059 2.07427 R88 2.06897 0.00008 0.00090 0.00020 0.00110 2.07007 R89 2.92824 -0.00005 0.00102 -0.00095 0.00007 2.92831 R90 2.06943 -0.00000 0.00012 -0.00006 0.00006 2.06949 R91 2.07198 0.00002 -0.00010 0.00014 0.00004 2.07202 R92 2.93347 0.00054 -0.00037 0.00095 0.00058 2.93405 R93 2.07627 -0.00002 0.00023 -0.00014 0.00009 2.07636 R94 2.06807 -0.00008 0.00035 -0.00027 0.00008 2.06815 R95 2.36354 0.00006 0.00042 0.00004 0.00046 2.36400 R96 2.41649 -0.00051 -0.00014 -0.00045 -0.00059 2.41590 R97 2.58962 -0.00009 0.00055 -0.00019 0.00036 2.58998 R98 2.59042 0.00025 -0.00036 -0.00000 -0.00036 2.59005 R99 2.73239 -0.00034 -0.00031 -0.00015 -0.00046 2.73193 R100 2.60963 -0.00002 0.00023 0.00007 0.00030 2.60993 R101 2.83907 0.00006 -0.00010 0.00018 0.00008 2.83916 R102 2.75653 0.00040 -0.00030 0.00028 -0.00002 2.75651 R103 2.82625 0.00013 -0.00127 0.00039 -0.00088 2.82537 R104 2.07040 0.00001 0.00013 -0.00002 0.00011 2.07051 R105 2.07822 0.00001 -0.00005 0.00004 -0.00001 2.07821 R106 2.06755 -0.00001 -0.00000 -0.00008 -0.00008 2.06747 R107 2.90141 -0.00004 -0.00011 -0.00006 -0.00017 2.90124 R108 2.06416 0.00001 -0.00008 0.00002 -0.00007 2.06410 R109 2.06622 -0.00001 -0.00000 -0.00002 -0.00002 2.06620 R110 2.07004 -0.00003 0.00012 -0.00008 0.00004 2.07008 R111 2.07277 0.00002 -0.00006 0.00003 -0.00003 2.07274 R112 2.59798 -0.00000 0.00050 -0.00025 0.00025 2.59824 R113 2.58063 0.00005 -0.00056 0.00016 -0.00040 2.58023 R114 2.73702 -0.00002 0.00044 -0.00035 0.00009 2.73710 R115 2.60541 0.00029 -0.00030 0.00024 -0.00006 2.60535 R116 2.83951 0.00004 0.00007 0.00007 0.00014 2.83965 R117 2.75755 -0.00024 0.00053 -0.00034 0.00020 2.75775 R118 2.83031 0.00017 -0.00067 0.00036 -0.00031 2.83000 R119 2.07561 0.00002 -0.00009 0.00007 -0.00002 2.07559 R120 2.07827 0.00001 -0.00004 0.00002 -0.00002 2.07825 R121 2.06634 0.00001 0.00007 0.00000 0.00007 2.06641 R122 2.90234 0.00007 -0.00034 0.00026 -0.00007 2.90226 R123 2.06208 0.00001 -0.00014 0.00008 -0.00006 2.06202 R124 2.06619 -0.00000 -0.00011 0.00004 -0.00008 2.06612 R125 2.07020 -0.00000 0.00003 -0.00001 0.00002 2.07022 R126 2.07264 0.00002 -0.00002 0.00005 0.00002 2.07267 R127 2.58803 -0.00016 0.00022 -0.00015 0.00007 2.58810 R128 2.58875 0.00018 -0.00015 0.00010 -0.00004 2.58871 R129 2.75680 -0.00000 0.00020 -0.00015 0.00005 2.75684 R130 2.58465 -0.00003 -0.00016 -0.00006 -0.00022 2.58443 R131 2.83445 0.00004 -0.00019 0.00018 -0.00001 2.83444 R132 2.77317 -0.00008 0.00002 0.00005 0.00007 2.77324 R133 2.83748 -0.00008 -0.00052 0.00007 -0.00044 2.83704 R134 2.07817 0.00001 -0.00003 0.00002 -0.00001 2.07816 R135 2.07708 0.00002 0.00002 0.00001 0.00003 2.07711 R136 2.06749 0.00002 0.00005 0.00001 0.00007 2.06756 R137 2.93154 -0.00002 0.00040 -0.00004 0.00037 2.93190 R138 2.07501 0.00007 0.00001 0.00011 0.00012 2.07513 R139 2.07545 0.00001 -0.00006 0.00005 -0.00002 2.07543 R140 2.97404 0.00016 -0.00057 0.00129 0.00072 2.97476 R141 2.07572 -0.00015 -0.00055 -0.00011 -0.00066 2.07506 R142 2.07248 -0.00001 0.00037 -0.00019 0.00018 2.07266 R143 2.36554 0.00036 -0.00013 0.00024 0.00011 2.36565 R144 2.39228 -0.00031 0.00008 -0.00040 -0.00032 2.39197 R145 2.33384 0.00013 -0.00047 0.00029 -0.00018 2.33366 R146 2.87285 -0.00011 0.00089 -0.00071 0.00018 2.87303 R147 2.07070 -0.00009 0.00050 -0.00045 0.00005 2.07075 R148 2.06779 -0.00004 -0.00082 0.00029 -0.00053 2.06726 R149 2.07807 0.00021 -0.00027 0.00044 0.00016 2.07823 R150 1.91211 -0.00025 0.00013 -0.00045 -0.00032 1.91180 R151 1.90879 -0.00023 0.00021 -0.00045 -0.00023 1.90855 R152 2.31291 -0.00008 -0.00019 -0.00001 -0.00020 2.31271 R153 2.87855 -0.00001 0.00010 -0.00003 0.00007 2.87862 R154 2.06548 0.00002 -0.00014 0.00003 -0.00011 2.06537 R155 2.06845 0.00000 0.00002 0.00001 0.00002 2.06848 R156 2.07151 -0.00002 0.00018 -0.00006 0.00011 2.07162 R157 1.93366 0.00008 -0.00037 0.00023 -0.00015 1.93351 R158 1.90723 -0.00003 0.00006 -0.00005 0.00000 1.90723 R159 2.32404 -0.00022 0.00007 -0.00026 -0.00019 2.32385 R160 2.86808 0.00011 -0.00034 0.00041 0.00007 2.86815 R161 2.06957 -0.00008 0.00015 -0.00015 -0.00000 2.06957 R162 2.07057 0.00007 -0.00040 0.00025 -0.00015 2.07042 R163 2.06411 -0.00003 0.00038 -0.00012 0.00026 2.06438 R164 1.92998 -0.00004 -0.00033 0.00015 -0.00018 1.92979 R165 1.91480 -0.00004 -0.00004 -0.00009 -0.00013 1.91467 A1 2.06893 0.00034 -0.00256 0.00142 -0.00150 2.06743 A2 2.10684 -0.00015 -0.00074 -0.00036 -0.00147 2.10537 A3 2.10453 -0.00020 0.00241 -0.00078 0.00126 2.10579 A4 1.91629 -0.00036 0.00095 -0.00074 0.00022 1.91651 A5 1.92306 0.00070 -0.00088 0.00110 0.00022 1.92328 A6 1.98811 0.00001 0.00011 0.00014 0.00025 1.98836 A7 1.92561 -0.00021 0.00044 -0.00061 -0.00017 1.92543 A8 1.82372 0.00017 -0.00104 0.00038 -0.00065 1.82307 A9 1.88452 -0.00034 0.00044 -0.00035 0.00009 1.88460 A10 1.88798 0.00042 0.00061 -0.00069 -0.00007 1.88791 A11 1.89336 -0.00010 0.00028 -0.00009 0.00018 1.89354 A12 2.01198 -0.00057 -0.00117 0.00051 -0.00066 2.01132 A13 1.88330 -0.00005 -0.00011 0.00055 0.00043 1.88373 A14 1.85009 0.00002 0.00116 -0.00076 0.00041 1.85049 A15 1.93249 0.00032 -0.00066 0.00046 -0.00021 1.93228 A16 1.92289 0.00013 0.00049 0.00008 0.00057 1.92346 A17 1.92106 0.00034 0.00003 0.00009 0.00011 1.92117 A18 2.02768 -0.00081 -0.00172 0.00101 -0.00072 2.02696 A19 1.87356 -0.00012 0.00002 -0.00028 -0.00026 1.87330 A20 1.83811 -0.00013 0.00161 -0.00152 0.00009 1.83821 A21 1.87311 0.00062 -0.00028 0.00048 0.00021 1.87332 A22 1.74555 0.00019 -0.00071 0.00082 0.00011 1.74565 A23 1.90719 0.00085 0.00223 -0.00021 0.00202 1.90921 A24 1.89867 -0.00020 -0.00207 0.00047 -0.00161 1.89706 A25 1.92366 -0.00000 0.00020 -0.00004 0.00016 1.92383 A26 1.86318 -0.00003 -0.00051 0.00013 -0.00038 1.86279 A27 1.93120 0.00002 0.00015 -0.00019 -0.00004 1.93116 A28 1.91354 0.00004 -0.00020 0.00040 0.00020 1.91374 A29 1.92933 -0.00001 0.00020 -0.00014 0.00006 1.92939 A30 1.90162 -0.00001 0.00013 -0.00014 -0.00001 1.90161 A31 2.12681 -0.00003 -0.00135 0.00051 -0.00084 2.12596 A32 2.00869 0.00002 0.00147 -0.00069 0.00078 2.00947 A33 2.14485 0.00001 0.00003 0.00027 0.00031 2.14516 A34 1.99122 -0.00015 -0.00016 -0.00092 -0.00104 1.99017 A35 2.03228 0.00003 -0.00079 0.00002 -0.00073 2.03155 A36 2.10675 0.00010 0.00002 -0.00023 -0.00017 2.10658 A37 1.93138 0.00010 0.00121 -0.00075 0.00046 1.93183 A38 1.90784 -0.00018 0.00046 -0.00053 -0.00007 1.90777 A39 1.97805 -0.00016 0.00072 -0.00068 0.00005 1.97809 A40 1.91977 -0.00001 -0.00093 0.00063 -0.00030 1.91947 A41 1.84277 -0.00006 -0.00095 0.00069 -0.00026 1.84251 A42 1.88244 0.00032 -0.00064 0.00075 0.00010 1.88254 A43 1.91239 -0.00005 0.00148 -0.00152 -0.00004 1.91235 A44 1.91315 0.00033 -0.00104 0.00117 0.00012 1.91328 A45 2.00250 -0.00066 0.00005 -0.00050 -0.00045 2.00205 A46 1.88038 -0.00003 -0.00005 0.00040 0.00035 1.88074 A47 1.87180 0.00020 0.00137 -0.00118 0.00019 1.87199 A48 1.87952 0.00024 -0.00180 0.00169 -0.00012 1.87940 A49 1.76237 0.00096 -0.00181 0.00108 -0.00073 1.76164 A50 2.07579 -0.00000 -0.00078 0.00059 -0.00019 2.07561 A51 2.03292 0.00005 0.00025 -0.00017 0.00008 2.03300 A52 2.17010 -0.00004 0.00053 -0.00045 0.00008 2.17017 A53 2.03613 0.00022 -0.00260 0.00159 -0.00092 2.03522 A54 2.08952 -0.00005 -0.00105 0.00000 -0.00094 2.08858 A55 2.10976 -0.00015 -0.00057 0.00031 -0.00015 2.10961 A56 1.92225 -0.00013 0.00170 -0.00156 0.00014 1.92239 A57 1.93160 0.00001 -0.00034 0.00014 -0.00019 1.93141 A58 1.95982 0.00010 -0.00060 0.00104 0.00044 1.96025 A59 1.92281 0.00008 0.00003 -0.00013 -0.00010 1.92271 A60 1.82699 0.00002 -0.00016 0.00016 -0.00000 1.82699 A61 1.89766 -0.00007 -0.00063 0.00035 -0.00028 1.89738 A62 1.92328 0.00001 -0.00021 0.00006 -0.00015 1.92313 A63 1.89334 -0.00007 -0.00016 -0.00003 -0.00019 1.89314 A64 1.94946 0.00006 -0.00008 -0.00013 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-0.02808 0.00008 -0.00164 0.00381 0.00215 -0.02593 D405 -1.00446 0.00001 0.00007 0.00070 0.00077 -1.00368 D406 1.08986 0.00001 0.00029 0.00066 0.00096 1.09082 D407 -3.10551 0.00002 0.00016 0.00071 0.00088 -3.10464 D408 2.15256 -0.00000 0.00137 0.00022 0.00158 2.15414 D409 -2.03631 -0.00000 0.00159 0.00019 0.00177 -2.03454 D410 0.05150 0.00001 0.00146 0.00023 0.00169 0.05319 D411 -3.10717 -0.00010 -0.00088 0.00025 -0.00062 -3.10779 D412 0.01574 -0.00004 0.00041 -0.00096 -0.00055 0.01519 D413 0.04167 -0.00017 -0.00001 -0.00272 -0.00276 0.03891 D414 -3.11860 -0.00011 0.00128 -0.00394 -0.00269 -3.12129 D415 1.89452 0.00008 -0.00496 0.00516 0.00020 1.89471 D416 -2.31833 -0.00007 -0.00549 0.00454 -0.00095 -2.31928 D417 -0.27414 0.00000 -0.00485 0.00440 -0.00045 -0.27459 D418 -1.25603 0.00016 -0.00600 0.00883 0.00283 -1.25320 D419 0.81431 0.00002 -0.00653 0.00822 0.00169 0.81599 D420 2.85850 0.00009 -0.00590 0.00808 0.00218 2.86068 D421 1.89451 -0.00008 0.01538 0.00098 0.01636 1.91087 D422 -2.28317 -0.00009 0.02077 -0.00066 0.02010 -2.26307 D423 -0.24936 -0.00001 0.02171 -0.00050 0.02121 -0.22815 D424 -0.22138 -0.00001 0.01634 0.00121 0.01755 -0.20383 D425 1.88412 -0.00003 0.02173 -0.00044 0.02129 1.90541 D426 -2.36524 0.00005 0.02267 -0.00028 0.02240 -2.34285 D427 -2.23934 -0.00004 0.01637 0.00091 0.01727 -2.22207 D428 -0.13384 -0.00005 0.02176 -0.00074 0.02101 -0.11282 D429 1.89998 0.00003 0.02270 -0.00058 0.02212 1.92210 D430 3.13012 0.00029 -0.01949 -0.00227 -0.02176 3.10836 D431 -0.00098 -0.00034 -0.01428 -0.00918 -0.02345 -0.02443 D432 0.99495 0.00025 -0.02535 -0.00085 -0.02620 0.96875 D433 -2.13615 -0.00038 -0.02013 -0.00776 -0.02789 -2.16404 D434 -0.97799 0.00024 -0.02440 -0.00110 -0.02550 -1.00349 D435 2.17410 -0.00040 -0.01918 -0.00800 -0.02719 2.14690 D436 -2.44125 -0.00009 0.01957 -0.00999 0.00959 -2.43167 D437 -0.32338 -0.00002 0.02276 -0.01045 0.01231 -0.31108 D438 1.77918 -0.00024 0.02738 -0.01350 0.01387 1.79305 D439 0.67317 -0.00000 0.01837 -0.00995 0.00843 0.68160 D440 2.79104 0.00006 0.02155 -0.01041 0.01115 2.80219 D441 -1.38958 -0.00016 0.02618 -0.01346 0.01271 -1.37687 D442 -2.41013 0.00001 -0.01391 -0.00182 -0.01573 -2.42585 D443 -0.28060 0.00000 -0.01428 -0.00174 -0.01601 -0.29661 D444 1.83071 -0.00002 -0.01454 -0.00211 -0.01665 1.81406 D445 0.72322 -0.00003 -0.01266 -0.00312 -0.01578 0.70744 D446 2.85275 -0.00004 -0.01303 -0.00304 -0.01606 2.83669 D447 -1.31913 -0.00006 -0.01329 -0.00341 -0.01670 -1.33583 D448 -1.47291 0.00009 -0.01767 -0.00157 -0.01925 -1.49216 D449 0.62570 0.00006 -0.01689 -0.00178 -0.01866 0.60704 D450 2.73941 -0.00003 -0.01581 -0.00259 -0.01840 2.72101 D451 1.64205 0.00005 -0.02001 0.00057 -0.01945 1.62261 D452 -2.54252 0.00001 -0.01923 0.00036 -0.01886 -2.56139 D453 -0.42881 -0.00008 -0.01815 -0.00045 -0.01860 -0.44741 Item Value Threshold Converged? Maximum Force 0.001090 0.002500 YES RMS Force 0.000189 0.001667 YES Maximum Displacement 0.097838 0.010000 NO RMS Displacement 0.013620 0.006667 NO Predicted change in Energy=-7.201304D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 16:06:18 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.682948 -1.660058 2.403965 2 1 0 16.368311 -1.979037 1.676739 3 6 0 15.036898 -0.371487 2.227932 4 1 0 15.080632 0.196915 3.164094 5 6 0 15.720260 0.416083 1.090457 6 1 0 15.863913 -0.264368 0.241342 7 1 0 15.046770 1.217844 0.769785 8 6 0 17.105161 0.973768 1.423710 9 1 0 17.752934 0.177719 1.793476 10 1 0 17.572239 1.381932 0.522900 11 16 0 17.162232 2.288827 2.716564 12 6 0 16.098957 3.549426 1.934397 13 1 0 15.059159 3.212076 1.922179 14 1 0 16.184625 4.453119 2.541001 15 1 0 16.443371 3.768734 0.919546 16 6 0 13.531461 -0.465428 1.904462 17 8 0 12.784205 0.502710 2.014411 18 7 0 21.479412 10.711644 -0.049379 19 1 0 21.268804 10.625801 -1.038888 20 6 0 21.190319 9.507376 0.727440 21 1 0 20.203866 9.577559 1.196892 22 6 0 21.246064 8.275527 -0.201021 23 1 0 22.251810 8.179905 -0.623580 24 1 0 21.039571 7.370004 0.377185 25 16 0 20.068820 8.320269 -1.604430 26 6 0 22.180855 9.273956 1.881017 27 8 0 21.785540 8.701693 2.900739 28 7 0 21.252902 9.368923 6.112096 29 1 0 20.269995 9.330179 5.871689 30 6 0 21.740161 8.349403 7.025729 31 1 0 21.978525 8.796351 7.997720 32 6 0 20.696549 7.230377 7.197714 33 1 0 20.526469 6.722816 6.243517 34 1 0 21.084882 6.501831 7.914178 35 16 0 19.075511 7.893381 7.768910 36 6 0 23.063000 7.722128 6.549892 37 8 0 23.917964 7.366749 7.369851 38 7 0 23.189159 7.532643 5.213820 39 1 0 22.547748 7.991172 4.562981 40 6 0 24.423576 6.987921 4.657728 41 1 0 24.805354 6.271554 5.391694 42 6 0 24.197699 6.293409 3.300412 43 1 0 23.872992 7.040277 2.574086 44 1 0 25.174413 5.936760 2.946555 45 6 0 23.205072 5.173850 3.313189 46 7 0 23.526954 3.858613 3.622156 47 1 0 24.440314 3.506445 3.866579 48 6 0 22.398609 3.105551 3.512978 49 1 0 22.358837 2.041043 3.688304 50 7 0 21.375161 3.860046 3.160075 51 6 0 21.861329 5.144615 3.033781 52 1 0 21.215852 5.965489 2.762539 53 6 0 25.428791 8.155898 4.540245 54 8 0 25.617572 8.784638 3.495380 55 26 0 19.471224 3.185200 2.878884 56 6 0 20.399949 -0.028118 3.650196 57 6 0 20.168661 2.587472 -0.403937 58 6 0 18.505635 6.392482 2.097661 59 6 0 18.877181 3.802104 6.176009 60 7 0 20.161690 1.602058 1.832881 61 6 0 20.408234 0.338617 2.303355 62 6 0 20.722577 -0.580782 1.206840 63 6 0 20.742491 0.180905 0.070977 64 6 0 20.364569 1.532607 0.474981 65 6 0 21.003675 -0.268682 -1.336348 66 6 0 20.798193 -2.076774 1.332038 67 6 0 19.384293 -2.704651 1.420925 68 6 0 18.528026 -2.547408 0.135331 69 8 0 19.116043 -2.642001 -0.964772 70 8 0 17.273650 -2.368326 0.305271 71 7 0 19.331076 4.285844 1.165297 72 6 0 19.683026 3.862172 -0.089720 73 6 0 19.481828 4.912717 -1.062267 74 6 0 18.995625 6.000175 -0.363328 75 6 0 18.920835 5.586957 1.033604 76 6 0 19.763796 4.787045 -2.532627 77 6 0 18.602616 7.348180 -0.876960 78 6 0 17.522824 7.338441 -1.968295 79 7 0 18.767435 4.779154 3.935545 80 6 0 18.447801 6.021517 3.440780 81 6 0 18.066229 6.916176 4.514040 82 6 0 18.152661 6.181997 5.677786 83 6 0 18.607900 4.850902 5.289694 84 6 0 17.713062 8.364140 4.322421 85 6 0 17.876135 6.593192 7.091000 86 6 0 16.463480 7.140964 7.342129 87 7 0 19.626310 2.104954 4.577476 88 6 0 19.352150 2.539691 5.846944 89 6 0 19.630254 1.490702 6.821905 90 6 0 20.075502 0.405091 6.119340 91 6 0 20.053329 0.809981 4.708941 92 6 0 19.428102 1.629401 8.301655 93 6 0 20.513269 -0.935895 6.633154 94 6 0 19.543629 -2.111902 6.343417 95 6 0 20.064970 -3.148788 5.279889 96 8 0 19.293989 -4.114402 5.079131 97 8 0 21.191747 -2.909777 4.755073 98 1 0 19.999066 2.470315 8.721457 99 1 0 18.372237 1.802799 8.553106 100 1 0 19.741734 0.722012 8.826392 101 1 0 18.455635 8.865400 3.687044 102 1 0 16.735609 8.494288 3.835466 103 1 0 17.681730 8.899867 5.275177 104 1 0 20.637958 4.152553 -2.716333 105 1 0 18.922824 4.331551 -3.075511 106 1 0 19.966639 5.762331 -2.984989 107 1 0 20.109151 -0.729531 -1.769268 108 1 0 21.350276 0.556465 -1.971842 109 1 0 21.773301 -1.048070 -1.350863 110 1 0 19.340760 -2.672205 7.265737 111 1 0 18.567453 -1.746078 6.002481 112 1 0 16.258258 8.035569 6.748022 113 1 0 15.730936 6.374926 7.065149 114 1 0 16.319908 7.388909 8.400854 115 1 0 17.846591 6.786528 -2.854896 116 1 0 16.626378 6.845819 -1.576257 117 1 0 17.254836 8.357861 -2.271665 118 1 0 19.504324 -3.776929 1.628504 119 1 0 18.851706 -2.296981 2.285744 120 1 0 21.461176 -1.224591 6.159897 121 1 0 20.695441 -0.848201 7.712654 122 1 0 21.293772 -2.491925 0.448096 123 1 0 21.356129 -2.375658 2.227369 124 1 0 18.704665 3.980795 7.232056 125 1 0 18.206527 7.410627 1.870299 126 1 0 20.372266 2.388007 -1.450322 127 1 0 20.691953 -1.048106 3.904127 128 1 0 18.010446 5.730902 7.746040 129 1 0 18.239128 7.966424 -0.053122 130 6 0 15.494686 -2.383447 3.548281 131 8 0 14.719352 -2.022581 4.439158 132 6 0 16.283707 -3.681137 3.618146 133 1 0 15.640398 -4.455137 4.051553 134 1 0 16.636414 -3.996075 2.631669 135 1 0 17.164941 -3.589618 4.269688 136 7 0 13.119158 -1.668742 1.403947 137 1 0 13.735845 -2.461322 1.526457 138 1 0 12.123441 -1.830355 1.354412 139 6 0 21.317236 11.959416 0.503991 140 8 0 21.195540 12.139495 1.708371 141 6 0 21.310403 13.114002 -0.489650 142 1 0 21.881911 13.944904 -0.068329 143 1 0 21.723282 12.845810 -1.467267 144 1 0 20.278930 13.458009 -0.629287 145 7 0 23.463758 9.615702 1.649921 146 1 0 24.196435 9.395419 2.329288 147 1 0 23.698592 10.132776 0.815594 148 6 0 21.953097 10.528015 5.915354 149 8 0 23.092941 10.674096 6.353128 150 6 0 21.240081 11.588996 5.097114 151 1 0 21.399152 11.419992 4.026818 152 1 0 20.159199 11.595080 5.276111 153 1 0 21.655940 12.565856 5.354388 154 7 0 26.070538 8.439537 5.704707 155 1 0 25.637046 8.087048 6.559512 156 1 0 26.505305 9.353392 5.753921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332103 0.0150305 0.0136084 Leave Link 202 at Tue Apr 1 16:06:18 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18777.5182800023 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 16:06:19 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75274 LenP2D= 218764. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1302 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 16:06:22 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 16:06:22 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000070 -0.002805 0.006151 Rot= 1.000000 -0.000005 -0.000071 -0.000043 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99074809867 Leave Link 401 at Tue Apr 1 16:06:33 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87802382801 DIIS: error= 8.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87802382801 IErMin= 1 ErrMin= 8.47D-04 ErrMax= 8.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-04 BMatP= 9.94D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.835 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=4.51D-03 OVMax= 4.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.17D-05 CP: 1.00D+00 E= -5072.87983684204 Delta-E= -0.001813014031 Rises=F Damp=F DIIS: error= 9.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87983684204 IErMin= 2 ErrMin= 9.47D-05 ErrMax= 9.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 9.94D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-01 0.107D+01 Coeff: -0.684D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=6.04D-04 DE=-1.81D-03 OVMax= 2.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.84D-06 CP: 1.00D+00 1.07D+00 E= -5072.87983344152 Delta-E= 0.000003400517 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87983684204 IErMin= 2 ErrMin= 9.47D-05 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 1.52D-05 IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 Coeff-Com: -0.512D-01 0.686D+00 0.365D+00 Coeff-En: 0.000D+00 0.545D+00 0.455D+00 Coeff: -0.203D-01 0.601D+00 0.419D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=6.25D-04 DE= 3.40D-06 OVMax= 3.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 1.08D+00 2.52D-01 E= -5072.87985276271 Delta-E= -0.000019321189 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87985276271 IErMin= 2 ErrMin= 9.47D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-06 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.208D-01 0.251D+00 0.335D+00 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.312D+00 0.688D+00 Coeff: -0.208D-01 0.251D+00 0.335D+00 0.435D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=3.37D-04 DE=-1.93D-05 OVMax= 1.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.09D+00 5.08D-01 4.35D-01 E= -5072.87986135155 Delta-E= -0.000008588842 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87986135155 IErMin= 5 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 9.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-02 0.106D+00 0.226D+00 0.365D+00 0.313D+00 Coeff: -0.959D-02 0.106D+00 0.226D+00 0.365D+00 0.313D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.35D-04 DE=-8.59D-06 OVMax= 4.77D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.71D-07 CP: 1.00D+00 1.09D+00 4.93D-01 5.51D-01 4.70D-01 E= -5072.87986284872 Delta-E= -0.000001497167 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87986284872 IErMin= 6 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02 0.403D-01 0.129D+00 0.230D+00 0.273D+00 0.331D+00 Coeff: -0.415D-02 0.403D-01 0.129D+00 0.230D+00 0.273D+00 0.331D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=1.01D-04 DE=-1.50D-06 OVMax= 2.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.09D+00 4.88D-01 5.91D-01 4.83D-01 CP: 5.42D-01 E= -5072.87986304073 Delta-E= -0.000000192013 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87986304073 IErMin= 7 ErrMin= 9.74D-06 ErrMax= 9.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03-0.458D-02 0.333D-01 0.752D-01 0.139D+00 0.321D+00 Coeff-Com: 0.436D+00 Coeff: -0.132D-03-0.458D-02 0.333D-01 0.752D-01 0.139D+00 0.321D+00 Coeff: 0.436D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=5.85D-05 DE=-1.92D-07 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 1.09D+00 5.02D-01 5.83D-01 5.50D-01 CP: 6.63D-01 5.94D-01 E= -5072.87986313257 Delta-E= -0.000000091833 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87986313257 IErMin= 8 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-03-0.111D-01-0.213D-02 0.718D-02 0.418D-01 0.153D+00 Coeff-Com: 0.294D+00 0.517D+00 Coeff: 0.690D-03-0.111D-01-0.213D-02 0.718D-02 0.418D-01 0.153D+00 Coeff: 0.294D+00 0.517D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=3.70D-05 DE=-9.18D-08 OVMax= 5.95D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 5.01D-01 5.92D-01 5.54D-01 CP: 7.26D-01 7.61D-01 9.77D-01 E= -5072.87986315043 Delta-E= -0.000000017862 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87986315043 IErMin= 9 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 9.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-03-0.559D-02-0.839D-02-0.118D-01-0.496D-02 0.223D-01 Coeff-Com: 0.812D-01 0.311D+00 0.616D+00 Coeff: 0.432D-03-0.559D-02-0.839D-02-0.118D-01-0.496D-02 0.223D-01 Coeff: 0.812D-01 0.311D+00 0.616D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=3.24D-05 DE=-1.79D-08 OVMax= 5.48D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.49D-08 CP: 1.00D+00 1.09D+00 5.02D-01 5.94D-01 5.71D-01 CP: 7.65D-01 8.47D-01 1.31D+00 1.07D+00 E= -5072.87986315846 Delta-E= -0.000000008029 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87986315846 IErMin=10 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.330D-02-0.548D-02-0.150D-01-0.345D-01-0.903D-01 Coeff-Com: -0.143D+00-0.110D+00 0.520D+00 0.875D+00 Coeff: -0.121D-03 0.330D-02-0.548D-02-0.150D-01-0.345D-01-0.903D-01 Coeff: -0.143D+00-0.110D+00 0.520D+00 0.875D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=4.99D-05 DE=-8.03D-09 OVMax= 8.31D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.09D+00 5.03D-01 5.98D-01 5.85D-01 CP: 8.31D-01 9.87D-01 1.72D+00 1.74D+00 1.19D+00 E= -5072.87986316562 Delta-E= -0.000000007160 Rises=F Damp=F DIIS: error= 5.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87986316562 IErMin=11 ErrMin= 5.94D-07 ErrMax= 5.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03 0.487D-02-0.244D-03-0.563D-02-0.223D-01-0.739D-01 Coeff-Com: -0.137D+00-0.212D+00 0.111D+00 0.608D+00 0.727D+00 Coeff: -0.274D-03 0.487D-02-0.244D-03-0.563D-02-0.223D-01-0.739D-01 Coeff: -0.137D+00-0.212D+00 0.111D+00 0.608D+00 0.727D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=3.19D-05 DE=-7.16D-09 OVMax= 5.22D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.09D+00 5.03D-01 6.01D-01 5.94D-01 CP: 8.66D-01 1.07D+00 2.01D+00 2.11D+00 1.69D+00 CP: 1.00D+00 E= -5072.87986316864 Delta-E= -0.000000003020 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87986316864 IErMin=12 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.228D-02 0.126D-02 0.234D-03-0.524D-02-0.243D-01 Coeff-Com: -0.506D-01-0.109D+00-0.638D-01 0.157D+00 0.474D+00 0.618D+00 Coeff: -0.146D-03 0.228D-02 0.126D-02 0.234D-03-0.524D-02-0.243D-01 Coeff: -0.506D-01-0.109D+00-0.638D-01 0.157D+00 0.474D+00 0.618D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=1.14D-05 DE=-3.02D-09 OVMax= 2.00D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 5.04D-01 6.02D-01 5.97D-01 CP: 8.79D-01 1.10D+00 2.11D+00 2.28D+00 1.82D+00 CP: 1.30D+00 8.40D-01 E= -5072.87986316838 Delta-E= 0.000000000255 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.87986316864 IErMin=13 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-04 0.220D-03 0.921D-03 0.170D-02 0.248D-02 0.327D-02 Coeff-Com: 0.245D-02-0.180D-01-0.749D-01-0.564D-01 0.133D+00 0.429D+00 Coeff-Com: 0.577D+00 Coeff: -0.258D-04 0.220D-03 0.921D-03 0.170D-02 0.248D-02 0.327D-02 Coeff: 0.245D-02-0.180D-01-0.749D-01-0.564D-01 0.133D+00 0.429D+00 Coeff: 0.577D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=3.76D-06 DE= 2.55D-10 OVMax= 8.26D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.22D-09 CP: 1.00D+00 1.09D+00 5.04D-01 6.02D-01 5.98D-01 CP: 8.83D-01 1.11D+00 2.14D+00 2.33D+00 1.90D+00 CP: 1.37D+00 1.09D+00 7.86D-01 E= -5072.87986316921 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87986316921 IErMin=14 ErrMin= 8.94D-08 ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 3.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-05-0.261D-03 0.391D-03 0.111D-02 0.259D-02 0.654D-02 Coeff-Com: 0.108D-01 0.738D-02-0.397D-01-0.667D-01 0.347D-02 0.184D+00 Coeff-Com: 0.407D+00 0.483D+00 Coeff: 0.809D-05-0.261D-03 0.391D-03 0.111D-02 0.259D-02 0.654D-02 Coeff: 0.108D-01 0.738D-02-0.397D-01-0.667D-01 0.347D-02 0.184D+00 Coeff: 0.407D+00 0.483D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=1.30D-06 DE=-8.29D-10 OVMax= 2.92D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.72D-09 CP: 1.00D+00 1.09D+00 5.04D-01 6.02D-01 5.99D-01 CP: 8.84D-01 1.11D+00 2.15D+00 2.34D+00 1.92D+00 CP: 1.41D+00 1.12D+00 1.02D+00 7.45D-01 E= -5072.87986316962 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87986316962 IErMin=15 ErrMin= 5.02D-08 ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.262D-03 0.668D-04 0.418D-03 0.135D-02 0.420D-02 Coeff-Com: 0.770D-02 0.105D-01-0.111D-01-0.362D-01-0.324D-01 0.275D-01 Coeff-Com: 0.160D+00 0.370D+00 0.498D+00 Coeff: 0.132D-04-0.262D-03 0.668D-04 0.418D-03 0.135D-02 0.420D-02 Coeff: 0.770D-02 0.105D-01-0.111D-01-0.362D-01-0.324D-01 0.275D-01 Coeff: 0.160D+00 0.370D+00 0.498D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=7.66D-07 DE=-4.07D-10 OVMax= 1.67D-06 SCF Done: E(RB3LYP) = -5072.87986317 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0158 KE= 4.994046504827D+03 PE=-4.953939599952D+04 EE= 2.069495135152D+04 Leave Link 502 at Tue Apr 1 16:12:24 2025, MaxMem= 4026531840 cpu: 6307.7 elap: 351.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 16:12:24 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75274 LenP2D= 218764. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 16:12:25 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 16:12:25 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 16:13:44 2025, MaxMem= 4026531840 cpu: 1419.2 elap: 79.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05201246D+01 4.87902145D-01-1.30357556D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000183686 0.000330459 0.000049782 2 1 0.000135727 -0.000242240 0.000031739 3 6 -0.000223957 -0.000179189 -0.000219062 4 1 0.000035234 0.000012073 0.000080525 5 6 0.000010595 0.000205356 0.000040864 6 1 0.000005525 -0.000025538 0.000005085 7 1 0.000021460 -0.000009785 0.000065955 8 6 -0.000074978 0.000147758 -0.000124535 9 1 0.000076275 0.000047903 0.000098226 10 1 0.000004997 -0.000086702 0.000002252 11 16 -0.000276674 0.000041381 -0.000107426 12 6 -0.000001446 -0.000017111 0.000026689 13 1 -0.000004579 -0.000025099 -0.000004265 14 1 0.000027563 0.000017928 -0.000012972 15 1 0.000002178 0.000010097 -0.000000039 16 6 -0.000090924 -0.001258157 -0.000399796 17 8 -0.000317170 0.000373354 -0.000027576 18 7 0.000276905 0.000278867 0.000006840 19 1 -0.000060078 -0.000059427 -0.000050706 20 6 -0.000025518 -0.000372157 0.000061757 21 1 -0.000051314 0.000102621 -0.000025100 22 6 -0.000158267 -0.000069761 0.000068223 23 1 -0.000015517 0.000114698 -0.000010099 24 1 0.000091720 -0.000002681 -0.000016266 25 16 0.000109125 -0.000098504 0.000078484 26 6 -0.000559271 -0.000201701 0.000106583 27 8 0.000166172 0.000133988 -0.000158650 28 7 -0.000056673 0.000011554 0.000629885 29 1 0.000191515 -0.000081394 -0.000436108 30 6 -0.000042928 0.000008847 -0.000268270 31 1 0.000065135 0.000107345 -0.000071340 32 6 -0.000088752 0.000105540 0.000129358 33 1 0.000003421 -0.000013460 -0.000025797 34 1 0.000016489 -0.000016165 -0.000002679 35 16 -0.000110978 -0.000159807 -0.000084675 36 6 0.000034301 -0.000194616 0.000039180 37 8 0.000136540 0.000065181 0.000014789 38 7 -0.000002965 0.000008686 0.000063409 39 1 -0.000096032 0.000076868 -0.000038247 40 6 -0.000006607 0.000008605 0.000089572 41 1 -0.000004822 0.000006768 -0.000020859 42 6 -0.000116180 -0.000018252 0.000010721 43 1 0.000008581 0.000034883 -0.000058872 44 1 0.000051725 0.000017245 0.000001229 45 6 0.000140802 -0.000062487 0.000003328 46 7 0.000038880 0.000179111 -0.000005830 47 1 -0.000014159 -0.000037688 -0.000011425 48 6 -0.000159063 -0.000143405 0.000185953 49 1 0.000027906 -0.000001900 -0.000030539 50 7 -0.000037387 0.000311199 -0.000201310 51 6 -0.000033968 -0.000140704 -0.000043626 52 1 -0.000006894 0.000000444 0.000015284 53 6 0.000228017 -0.000254399 -0.000036603 54 8 -0.000141504 0.000126181 0.000001867 55 26 0.000357372 -0.000465540 0.000367067 56 6 0.000025960 0.000049235 0.000269100 57 6 0.000087686 -0.000171552 -0.000012958 58 6 0.000098929 -0.000040088 -0.000469618 59 6 0.000035647 0.000032112 -0.000136138 60 7 0.000169358 0.000030898 -0.000172763 61 6 0.000254186 -0.000151086 -0.000204094 62 6 -0.000370900 -0.000131176 0.000187418 63 6 -0.000034512 0.000299162 -0.000170439 64 6 0.000058148 0.000104627 0.000223036 65 6 0.000317923 -0.000107066 0.000004767 66 6 -0.000269176 -0.000020909 -0.000119890 67 6 0.000179328 -0.000018795 0.000216019 68 6 -0.000308838 0.000323396 -0.000218299 69 8 -0.000014152 -0.000181815 -0.000048207 70 8 0.000285522 -0.000090275 -0.000205209 71 7 0.000018887 -0.000064077 -0.000289609 72 6 0.000036457 0.000176503 0.000106331 73 6 -0.000097953 0.000050474 -0.000007862 74 6 -0.000000219 -0.000131058 0.000053399 75 6 -0.000083850 0.000091553 0.000271877 76 6 0.000023590 -0.000012918 -0.000036111 77 6 0.000005999 0.000289081 -0.000201624 78 6 -0.000074930 -0.000084167 0.000091583 79 7 -0.000241501 0.000077772 -0.000299073 80 6 -0.000052626 -0.000025870 0.000579134 81 6 0.000153259 0.000013635 -0.000237952 82 6 -0.000041019 -0.000309216 -0.000015510 83 6 -0.000013983 0.000118260 0.000201854 84 6 -0.000008570 -0.000049196 0.000018305 85 6 0.000335259 0.000284538 0.000201576 86 6 -0.000105596 -0.000069080 0.000010079 87 7 -0.000033012 0.000376740 0.000077914 88 6 0.000002467 -0.000168819 0.000070087 89 6 -0.000133438 -0.000033705 -0.000159273 90 6 0.000171571 0.000150861 0.000169802 91 6 -0.000189262 -0.000295128 -0.000189014 92 6 0.000015220 0.000004740 0.000016104 93 6 -0.000059099 -0.000084314 -0.000050465 94 6 -0.000360170 0.000274789 -0.000265826 95 6 0.001042881 -0.000248425 0.001032606 96 8 -0.000339992 -0.000113951 -0.000518725 97 8 -0.000471292 0.000213107 -0.000373566 98 1 -0.000006700 0.000012891 -0.000002922 99 1 -0.000008088 0.000005199 0.000027997 100 1 0.000016102 -0.000004645 -0.000003661 101 1 0.000016450 0.000057459 -0.000022167 102 1 0.000011944 -0.000014595 -0.000026729 103 1 -0.000040424 0.000020983 -0.000006907 104 1 0.000013905 0.000010578 0.000002789 105 1 -0.000002493 -0.000029880 0.000005005 106 1 -0.000012979 -0.000023305 -0.000005486 107 1 -0.000100232 -0.000079344 0.000090510 108 1 -0.000186534 -0.000011878 -0.000090737 109 1 0.000139506 0.000115085 -0.000018077 110 1 0.000007953 -0.000004854 -0.000091437 111 1 0.000016610 0.000079030 0.000042453 112 1 0.000010185 0.000008496 -0.000009614 113 1 0.000006545 0.000006112 -0.000010534 114 1 -0.000015057 0.000014925 0.000008461 115 1 0.000006383 -0.000005541 0.000000680 116 1 0.000039282 -0.000002235 0.000007051 117 1 0.000003988 0.000011024 -0.000018831 118 1 -0.000027117 0.000045676 0.000053562 119 1 0.000080831 -0.000067558 -0.000026931 120 1 0.000060126 -0.000052555 0.000047299 121 1 0.000028723 -0.000017673 0.000001630 122 1 0.000001409 -0.000004650 0.000018143 123 1 0.000025055 0.000030954 0.000033886 124 1 -0.000037982 0.000010723 0.000023613 125 1 -0.000045398 0.000023731 0.000008316 126 1 0.000014883 0.000022966 0.000000139 127 1 -0.000020985 -0.000029180 -0.000074117 128 1 0.000038820 -0.000025647 -0.000019193 129 1 -0.000037668 -0.000014527 0.000024130 130 6 0.000070289 -0.000416069 0.000223598 131 8 -0.000079234 0.000088716 0.000003733 132 6 -0.000410832 0.000029754 0.000601512 133 1 -0.000025123 0.000046370 -0.000146397 134 1 0.000047524 0.000026626 -0.000087734 135 1 0.000376431 0.000075501 -0.000164456 136 7 0.000117117 0.000500663 0.000813821 137 1 0.000008980 0.000252008 -0.000241356 138 1 0.000195426 0.000180541 -0.000175073 139 6 -0.000139469 -0.000026279 -0.000096146 140 8 0.000047141 0.000002007 -0.000017932 141 6 0.000028641 0.000074675 0.000068830 142 1 -0.000016017 0.000017516 -0.000006053 143 1 0.000014933 -0.000029246 0.000009922 144 1 0.000003542 -0.000040881 -0.000017575 145 7 0.000421611 -0.000017341 -0.000182575 146 1 0.000075311 0.000034120 0.000061827 147 1 -0.000047363 0.000073173 0.000071719 148 6 -0.000001279 0.000155266 0.000419067 149 8 -0.000120877 -0.000208559 -0.000158777 150 6 0.000159067 0.000213716 -0.000331323 151 1 -0.000112864 0.000037032 0.000072477 152 1 -0.000086366 -0.000106712 0.000075930 153 1 0.000031160 -0.000109092 0.000056478 154 7 -0.000228225 0.000150932 0.000158304 155 1 -0.000113447 -0.000037444 -0.000056716 156 1 0.000103453 -0.000060623 -0.000104165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258157 RMS 0.000180835 Leave Link 716 at Tue Apr 1 16:13:44 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064740 RMS 0.000157424 Search for a local minimum. Step number 34 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15742D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 DE= -6.62D-05 DEPred=-7.20D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.9027D+00 5.2369D-01 Trust test= 9.20D-01 RLast= 1.75D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 ITU= 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00036 0.00070 0.00230 0.00245 0.00251 Eigenvalues --- 0.00259 0.00265 0.00268 0.00290 0.00309 Eigenvalues --- 0.00314 0.00342 0.00372 0.00397 0.00438 Eigenvalues --- 0.00501 0.00521 0.00568 0.00578 0.00621 Eigenvalues --- 0.00676 0.00728 0.00761 0.00771 0.00782 Eigenvalues --- 0.00787 0.00862 0.00922 0.00966 0.01018 Eigenvalues --- 0.01060 0.01080 0.01113 0.01148 0.01160 Eigenvalues --- 0.01195 0.01248 0.01261 0.01311 0.01350 Eigenvalues --- 0.01353 0.01386 0.01391 0.01422 0.01456 Eigenvalues --- 0.01476 0.01480 0.01527 0.01543 0.01567 Eigenvalues --- 0.01587 0.01609 0.01627 0.01645 0.01679 Eigenvalues --- 0.01696 0.01756 0.01781 0.01830 0.01902 Eigenvalues --- 0.01920 0.01933 0.01954 0.01958 0.01973 Eigenvalues --- 0.01985 0.01991 0.02030 0.02042 0.02067 Eigenvalues --- 0.02077 0.02111 0.02141 0.02146 0.02164 Eigenvalues --- 0.02178 0.02208 0.02252 0.02267 0.02308 Eigenvalues --- 0.02354 0.02403 0.02430 0.02497 0.02540 Eigenvalues --- 0.02670 0.02762 0.02842 0.02975 0.03052 Eigenvalues --- 0.03324 0.03330 0.03488 0.03560 0.03676 Eigenvalues --- 0.03851 0.03942 0.04159 0.04239 0.04275 Eigenvalues --- 0.04345 0.04384 0.04537 0.04628 0.04682 Eigenvalues --- 0.04763 0.04797 0.04926 0.04983 0.05041 Eigenvalues --- 0.05098 0.05148 0.05180 0.05330 0.05335 Eigenvalues --- 0.05352 0.05354 0.05408 0.05457 0.05580 Eigenvalues --- 0.05653 0.05670 0.05674 0.05684 0.05819 Eigenvalues --- 0.05827 0.05953 0.06016 0.06154 0.06220 Eigenvalues --- 0.06389 0.06436 0.06716 0.06758 0.06841 Eigenvalues --- 0.06911 0.06955 0.07007 0.07023 0.07037 Eigenvalues --- 0.07042 0.07068 0.07079 0.07182 0.07183 Eigenvalues --- 0.07222 0.07310 0.07358 0.07379 0.07441 Eigenvalues --- 0.07512 0.07526 0.07574 0.07932 0.08032 Eigenvalues --- 0.08515 0.08711 0.08987 0.09045 0.09457 Eigenvalues --- 0.09653 0.09660 0.09773 0.09874 0.09915 Eigenvalues --- 0.10294 0.10972 0.11197 0.11516 0.11657 Eigenvalues --- 0.11865 0.12192 0.12583 0.12882 0.13055 Eigenvalues --- 0.13134 0.13337 0.13402 0.13482 0.13584 Eigenvalues --- 0.13691 0.14105 0.14409 0.14817 0.15237 Eigenvalues --- 0.15314 0.15533 0.15783 0.15809 0.15899 Eigenvalues --- 0.15926 0.15958 0.15980 0.15988 0.15993 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16004 0.16006 0.16008 Eigenvalues --- 0.16012 0.16017 0.16025 0.16037 0.16051 Eigenvalues --- 0.16091 0.16096 0.16107 0.16178 0.16250 Eigenvalues --- 0.16371 0.16392 0.16804 0.17230 0.17413 Eigenvalues --- 0.17513 0.17670 0.18012 0.18418 0.18754 Eigenvalues --- 0.18886 0.19102 0.19375 0.19397 0.19791 Eigenvalues --- 0.19995 0.20045 0.20395 0.20695 0.21209 Eigenvalues --- 0.21275 0.21603 0.22217 0.22355 0.22496 Eigenvalues --- 0.22608 0.22708 0.22862 0.22906 0.23088 Eigenvalues --- 0.23414 0.23558 0.23663 0.23715 0.23747 Eigenvalues --- 0.23798 0.23807 0.23884 0.23947 0.24189 Eigenvalues --- 0.24247 0.24472 0.24546 0.24710 0.24799 Eigenvalues --- 0.24807 0.24845 0.24863 0.24898 0.24916 Eigenvalues --- 0.24933 0.24944 0.24956 0.24965 0.24978 Eigenvalues --- 0.24981 0.24987 0.24991 0.24998 0.24999 Eigenvalues --- 0.25031 0.25045 0.25211 0.25248 0.25342 Eigenvalues --- 0.25705 0.25988 0.26682 0.26995 0.27159 Eigenvalues --- 0.27497 0.27881 0.28054 0.28186 0.28251 Eigenvalues --- 0.28364 0.28502 0.28627 0.28661 0.28727 Eigenvalues --- 0.29257 0.29451 0.29649 0.29999 0.30553 Eigenvalues --- 0.30756 0.30983 0.31125 0.31367 0.31684 Eigenvalues --- 0.31815 0.32023 0.32307 0.32423 0.32463 Eigenvalues --- 0.32520 0.32624 0.32653 0.33353 0.33706 Eigenvalues --- 0.33845 0.33867 0.33887 0.33897 0.33930 Eigenvalues --- 0.33944 0.33953 0.33956 0.33961 0.33974 Eigenvalues --- 0.33975 0.33986 0.33994 0.34054 0.34123 Eigenvalues --- 0.34142 0.34157 0.34173 0.34175 0.34210 Eigenvalues --- 0.34226 0.34239 0.34248 0.34264 0.34278 Eigenvalues --- 0.34308 0.34320 0.34333 0.34338 0.34348 Eigenvalues --- 0.34365 0.34370 0.34373 0.34382 0.34410 Eigenvalues --- 0.34413 0.34423 0.34427 0.34441 0.34448 Eigenvalues --- 0.34456 0.34478 0.34489 0.34522 0.34534 Eigenvalues --- 0.34567 0.34600 0.34611 0.34634 0.34648 Eigenvalues --- 0.34660 0.34670 0.34724 0.34739 0.34784 Eigenvalues --- 0.35021 0.35303 0.35464 0.35546 0.35588 Eigenvalues --- 0.35629 0.36128 0.36196 0.36321 0.36570 Eigenvalues --- 0.37333 0.37430 0.37634 0.37774 0.38030 Eigenvalues --- 0.38635 0.38869 0.39346 0.39699 0.40196 Eigenvalues --- 0.41265 0.41715 0.41789 0.42482 0.43589 Eigenvalues --- 0.43954 0.44349 0.44654 0.44921 0.45237 Eigenvalues --- 0.45369 0.45485 0.45632 0.45914 0.45962 Eigenvalues --- 0.45998 0.46071 0.46102 0.46811 0.47639 Eigenvalues --- 0.48291 0.48414 0.48611 0.48784 0.48996 Eigenvalues --- 0.49080 0.49330 0.50047 0.51144 0.51314 Eigenvalues --- 0.52042 0.52164 0.52455 0.52526 0.53045 Eigenvalues --- 0.54039 0.54512 0.58046 0.58530 0.63973 Eigenvalues --- 0.69429 0.72091 0.77258 0.82453 0.82836 Eigenvalues --- 0.85426 0.88447 0.89711 0.90878 0.91275 Eigenvalues --- 0.91709 0.92300 0.93025 1.36500 1.59871 Eigenvalues --- 4.79817 26.28024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.63033890D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.62D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1288851822D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.33D-06 Info= 0 Equed=N FErr= 3.37D-10 BErr= 1.08D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.84D-06 Info= 0 Equed=N FErr= 2.01D-10 BErr= 5.59D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.03D-06 Info= 0 Equed=N FErr= 1.90D-10 BErr= 7.61D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.52D-06 Info= 0 Equed=N FErr= 1.60D-10 BErr= 9.82D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.98D-06 Info= 0 Equed=N FErr= 1.26D-10 BErr= 6.23D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.51D-05 Info= 0 Equed=N FErr= 2.14D-11 BErr= 5.48D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36309 0.15186 0.23745 -1.76802 1.01561 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02556805 RMS(Int)= 0.00068426 Iteration 2 RMS(Cart)= 0.00073558 RMS(Int)= 0.00004137 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00004136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004136 ITry= 1 IFail=0 DXMaxC= 2.23D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98226 0.00014 -0.00211 0.00077 -0.00134 1.98092 R2 2.74419 0.00025 0.00048 -0.00014 0.00035 2.74454 R3 2.58291 0.00044 -0.00007 0.00011 0.00004 2.58295 R4 2.07129 0.00008 0.00031 0.00018 0.00049 2.07179 R5 2.91600 0.00033 0.00058 0.00010 0.00067 2.91667 R6 2.91521 0.00009 -0.00038 0.00000 -0.00037 2.91483 R7 2.07409 0.00001 -0.00014 0.00005 -0.00008 2.07401 R8 2.06944 -0.00004 -0.00050 -0.00000 -0.00050 2.06893 R9 2.89074 -0.00015 -0.00012 0.00015 0.00003 2.89077 R10 2.06147 0.00004 -0.00007 0.00011 0.00003 2.06151 R11 2.06683 -0.00003 -0.00010 -0.00003 -0.00013 2.06670 R12 3.48659 -0.00038 0.00041 -0.00047 -0.00006 3.48653 R13 3.44918 -0.00003 0.00031 -0.00018 0.00014 3.44931 R14 4.69066 0.00011 -0.00358 0.00372 0.00014 4.69080 R15 2.06589 0.00001 0.00000 0.00001 0.00001 2.06590 R16 2.06315 0.00001 0.00011 -0.00000 0.00011 2.06326 R17 2.06719 0.00000 0.00003 0.00002 0.00005 2.06724 R18 2.32042 0.00049 -0.00001 0.00044 0.00043 2.32085 R19 2.58311 -0.00106 0.00037 -0.00192 -0.00154 2.58156 R20 1.91866 0.00007 0.00014 0.00018 0.00033 1.91898 R21 2.76268 0.00026 -0.00052 0.00069 0.00017 2.76285 R22 2.59757 -0.00002 0.00084 0.00004 0.00088 2.59844 R23 2.06871 0.00004 0.00001 0.00010 0.00011 2.06882 R24 2.91692 -0.00013 0.00018 -0.00016 0.00003 2.91694 R25 2.90698 -0.00004 -0.00026 -0.00016 -0.00042 2.90655 R26 2.06942 -0.00002 0.00000 0.00000 0.00000 2.06943 R27 2.06744 -0.00002 0.00002 -0.00010 -0.00008 2.06736 R28 3.46262 -0.00006 0.00038 -0.00018 0.00020 3.46282 R29 3.59740 0.00010 0.00408 0.00012 0.00420 3.60160 R30 2.33256 -0.00025 0.00012 -0.00028 -0.00016 2.33240 R31 2.54660 0.00046 -0.00071 0.00079 0.00008 2.54668 R32 1.91358 -0.00008 0.00029 -0.00017 0.00012 1.91370 R33 2.74601 -0.00027 0.00007 -0.00068 -0.00062 2.74539 R34 2.58587 -0.00010 0.00082 -0.00021 0.00061 2.58648 R35 2.07125 -0.00001 0.00014 -0.00012 0.00001 2.07127 R36 2.90976 -0.00007 0.00127 0.00009 0.00137 2.91113 R37 2.90907 0.00000 -0.00061 0.00003 -0.00057 2.90850 R38 2.06753 0.00003 0.00002 0.00011 0.00012 2.06766 R39 2.06569 0.00002 -0.00022 0.00005 -0.00017 2.06552 R40 3.48120 -0.00010 0.00023 -0.00034 -0.00012 3.48109 R41 3.57980 -0.00023 0.00305 -0.00119 0.00186 3.58166 R42 2.33715 0.00009 0.00039 0.00014 0.00053 2.33768 R43 2.56120 0.00001 -0.00050 -0.00003 -0.00053 2.56066 R44 1.93201 0.00012 -0.00024 0.00015 -0.00009 1.93191 R45 2.75780 -0.00005 0.00011 0.00011 0.00022 2.75802 R46 2.06806 -0.00002 0.00010 -0.00006 0.00004 2.06810 R47 2.91268 0.00007 -0.00010 0.00004 -0.00005 2.91263 R48 2.92048 -0.00015 0.00007 -0.00009 -0.00002 2.92046 R49 2.06214 0.00006 -0.00017 0.00006 -0.00010 2.06203 R50 2.07559 0.00004 -0.00017 0.00009 -0.00008 2.07551 R51 2.82758 -0.00004 0.00016 -0.00016 -0.00000 2.82757 R52 2.62456 -0.00005 0.00009 -0.00014 -0.00005 2.62450 R53 2.59421 0.00002 -0.00012 0.00005 -0.00007 2.59414 R54 1.90665 -0.00000 -0.00002 -0.00001 -0.00002 1.90663 R55 2.57182 0.00009 -0.00001 0.00022 0.00022 2.57204 R56 2.04012 -0.00000 -0.00001 -0.00000 -0.00001 2.04011 R57 2.49361 0.00001 -0.00004 0.00005 0.00001 2.49362 R58 2.60647 -0.00012 0.00007 -0.00033 -0.00026 2.60621 R59 3.85405 -0.00010 0.00091 -0.00074 0.00017 3.85422 R60 2.03885 0.00000 -0.00002 0.00001 -0.00002 2.03883 R61 2.33188 0.00004 -0.00002 0.00009 0.00007 2.33194 R62 2.56910 -0.00010 -0.00028 -0.00029 -0.00057 2.56853 R63 3.81575 0.00022 0.00190 0.00010 0.00200 3.81775 R64 3.85775 0.00019 -0.00241 0.00106 -0.00135 3.85639 R65 3.85084 -0.00000 -0.00039 0.00041 0.00002 3.85086 R66 3.81528 -0.00020 0.00095 -0.00048 0.00045 3.81574 R67 2.63787 0.00004 0.00047 0.00027 0.00074 2.63862 R68 2.63445 0.00003 0.00018 -0.00029 -0.00010 2.63435 R69 2.06155 0.00000 0.00035 -0.00010 0.00026 2.06181 R70 2.62095 -0.00020 0.00000 -0.00024 -0.00023 2.62072 R71 2.64523 -0.00006 -0.00018 0.00028 0.00010 2.64533 R72 2.04943 -0.00000 -0.00014 -0.00000 -0.00015 2.04928 R73 2.64121 -0.00004 0.00056 -0.00043 0.00013 2.64134 R74 2.63543 0.00044 -0.00071 0.00066 -0.00004 2.63539 R75 2.05083 0.00003 -0.00008 0.00008 0.00000 2.05083 R76 2.64430 0.00005 0.00011 -0.00016 -0.00004 2.64426 R77 2.62364 0.00002 -0.00001 0.00009 0.00008 2.62372 R78 2.05009 0.00003 -0.00007 0.00008 0.00001 2.05010 R79 2.58997 -0.00004 0.00003 -0.00010 -0.00007 2.58990 R80 2.59786 -0.00004 0.00085 -0.00009 0.00076 2.59861 R81 2.76859 0.00008 -0.00082 -0.00041 -0.00122 2.76737 R82 2.58468 0.00001 0.00011 0.00022 0.00033 2.58501 R83 2.84049 -0.00004 0.00044 -0.00018 0.00026 2.84076 R84 2.76000 -0.00012 0.00002 0.00006 0.00008 2.76008 R85 2.83516 0.00007 0.00061 0.00027 0.00087 2.83604 R86 2.07007 0.00008 0.00016 0.00031 0.00047 2.07054 R87 2.07427 -0.00002 -0.00135 -0.00005 -0.00140 2.07287 R88 2.07007 0.00002 0.00244 -0.00001 0.00244 2.07251 R89 2.92831 -0.00019 0.00054 -0.00065 -0.00011 2.92820 R90 2.06949 -0.00001 0.00017 -0.00002 0.00015 2.06964 R91 2.07202 0.00003 0.00002 0.00009 0.00011 2.07213 R92 2.93405 0.00042 0.00028 0.00072 0.00099 2.93504 R93 2.07636 -0.00004 0.00029 -0.00019 0.00010 2.07646 R94 2.06815 -0.00009 0.00030 -0.00026 0.00004 2.06819 R95 2.36400 0.00005 0.00096 0.00003 0.00099 2.36499 R96 2.41590 -0.00032 -0.00097 -0.00020 -0.00116 2.41474 R97 2.58998 -0.00015 0.00068 -0.00026 0.00042 2.59040 R98 2.59005 0.00016 -0.00063 0.00015 -0.00048 2.58958 R99 2.73193 -0.00014 -0.00049 -0.00014 -0.00063 2.73129 R100 2.60993 -0.00008 0.00039 0.00004 0.00043 2.61036 R101 2.83916 0.00004 0.00000 0.00013 0.00013 2.83929 R102 2.75651 0.00022 -0.00014 0.00005 -0.00009 2.75643 R103 2.82537 0.00012 -0.00146 0.00021 -0.00125 2.82412 R104 2.07051 0.00000 0.00018 -0.00003 0.00015 2.07066 R105 2.07821 0.00001 -0.00004 0.00005 0.00001 2.07822 R106 2.06747 -0.00002 -0.00010 -0.00002 -0.00012 2.06735 R107 2.90124 -0.00004 -0.00015 -0.00018 -0.00032 2.90092 R108 2.06410 0.00002 -0.00013 0.00006 -0.00007 2.06402 R109 2.06620 0.00000 -0.00003 0.00003 -0.00000 2.06620 R110 2.07008 -0.00003 0.00013 -0.00008 0.00005 2.07013 R111 2.07274 0.00001 -0.00008 0.00004 -0.00004 2.07270 R112 2.59824 -0.00012 0.00059 -0.00029 0.00029 2.59853 R113 2.58023 0.00016 -0.00085 0.00032 -0.00053 2.57970 R114 2.73710 -0.00006 0.00049 -0.00056 -0.00007 2.73704 R115 2.60535 0.00028 -0.00031 0.00036 0.00005 2.60540 R116 2.83965 0.00002 0.00015 0.00009 0.00024 2.83989 R117 2.75775 -0.00020 0.00059 -0.00038 0.00021 2.75796 R118 2.83000 0.00020 -0.00098 0.00039 -0.00059 2.82941 R119 2.07559 0.00005 -0.00012 0.00012 0.00000 2.07559 R120 2.07825 -0.00000 -0.00004 0.00002 -0.00003 2.07823 R121 2.06641 0.00001 0.00015 0.00005 0.00020 2.06661 R122 2.90226 0.00008 -0.00035 0.00025 -0.00010 2.90216 R123 2.06202 0.00001 -0.00017 0.00005 -0.00013 2.06189 R124 2.06612 0.00001 -0.00017 0.00006 -0.00011 2.06601 R125 2.07022 -0.00001 0.00006 -0.00002 0.00004 2.07026 R126 2.07267 0.00001 -0.00000 0.00004 0.00003 2.07270 R127 2.58810 -0.00013 0.00029 -0.00042 -0.00013 2.58798 R128 2.58871 0.00012 -0.00027 0.00048 0.00021 2.58891 R129 2.75684 0.00007 0.00025 -0.00022 0.00004 2.75688 R130 2.58443 0.00002 -0.00030 0.00000 -0.00030 2.58413 R131 2.83444 0.00004 -0.00014 0.00016 0.00002 2.83446 R132 2.77324 -0.00021 0.00001 0.00012 0.00013 2.77337 R133 2.83704 -0.00012 -0.00079 0.00028 -0.00050 2.83654 R134 2.07816 0.00001 -0.00002 0.00001 -0.00001 2.07815 R135 2.07711 0.00001 0.00001 0.00004 0.00005 2.07715 R136 2.06756 0.00001 0.00008 -0.00001 0.00008 2.06764 R137 2.93190 -0.00005 0.00070 -0.00040 0.00029 2.93220 R138 2.07513 0.00005 -0.00001 0.00023 0.00022 2.07534 R139 2.07543 0.00000 -0.00002 -0.00002 -0.00004 2.07539 R140 2.97476 0.00008 0.00083 -0.00005 0.00078 2.97554 R141 2.07506 -0.00008 -0.00085 -0.00004 -0.00089 2.07418 R142 2.07266 -0.00000 0.00044 -0.00027 0.00017 2.07283 R143 2.36565 0.00038 -0.00011 0.00046 0.00034 2.36600 R144 2.39197 -0.00022 -0.00025 -0.00026 -0.00051 2.39146 R145 2.33366 0.00008 -0.00047 0.00032 -0.00015 2.33351 R146 2.87303 -0.00015 0.00065 -0.00061 0.00004 2.87307 R147 2.07075 -0.00008 0.00051 -0.00048 0.00003 2.07078 R148 2.06726 0.00009 -0.00111 0.00044 -0.00067 2.06659 R149 2.07823 0.00021 -0.00015 0.00054 0.00039 2.07862 R150 1.91180 -0.00022 -0.00004 -0.00048 -0.00052 1.91128 R151 1.90855 -0.00021 0.00018 -0.00052 -0.00034 1.90822 R152 2.31271 -0.00002 -0.00031 -0.00001 -0.00031 2.31240 R153 2.87862 -0.00002 0.00015 -0.00003 0.00012 2.87873 R154 2.06537 0.00000 -0.00041 0.00000 -0.00040 2.06497 R155 2.06848 0.00000 0.00008 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0.00006 0.00005 3.10467 D387 -1.09371 0.00000 0.00067 -0.00016 0.00051 -1.09320 D388 0.98702 0.00002 0.00000 0.00012 0.00012 0.98714 D389 0.03585 -0.00005 0.00718 -0.00170 0.00548 0.04133 D390 -3.10378 -0.00009 0.00469 -0.00056 0.00413 -3.09965 D391 -3.13066 -0.00002 0.00309 -0.00156 0.00153 -3.12912 D392 0.01290 -0.00006 0.00060 -0.00042 0.00018 0.01308 D393 -0.06131 0.00009 -0.00405 0.00033 -0.00372 -0.06503 D394 3.09909 0.00011 -0.00353 -0.00073 -0.00426 3.09483 D395 3.10558 0.00005 0.00012 0.00017 0.00028 3.10586 D396 -0.01720 0.00006 0.00064 -0.00089 -0.00025 -0.01746 D397 3.13988 -0.00001 -0.00413 0.00276 -0.00137 3.13851 D398 0.01154 -0.00001 -0.00207 0.00078 -0.00128 0.01026 D399 -0.00365 0.00003 -0.00167 0.00164 -0.00003 -0.00368 D400 -3.13199 0.00003 0.00039 -0.00034 0.00005 -3.13194 D401 -0.00662 0.00001 0.00192 -0.00204 -0.00012 -0.00673 D402 3.12963 0.00009 0.00263 0.00038 0.00302 3.13264 D403 3.12101 0.00001 -0.00024 0.00004 -0.00020 3.12081 D404 -0.02593 0.00009 0.00047 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0.03020 -0.00327 0.02693 -2.23614 D423 -0.22815 -0.00009 0.03135 -0.00257 0.02878 -0.19937 D424 -0.20383 -0.00002 0.02567 -0.00156 0.02410 -0.17973 D425 1.90541 -0.00002 0.03178 -0.00324 0.02854 1.93396 D426 -2.34285 0.00003 0.03294 -0.00254 0.03039 -2.31245 D427 -2.22207 -0.00006 0.02522 -0.00141 0.02380 -2.19826 D428 -0.11282 -0.00005 0.03133 -0.00309 0.02825 -0.08458 D429 1.92210 -0.00000 0.03249 -0.00239 0.03010 1.95220 D430 3.10836 0.00037 -0.03020 0.00133 -0.02888 3.07948 D431 -0.02443 -0.00039 -0.02657 -0.00595 -0.03253 -0.05696 D432 0.96875 0.00036 -0.03696 0.00241 -0.03455 0.93420 D433 -2.16404 -0.00040 -0.03333 -0.00487 -0.03820 -2.20224 D434 -1.00349 0.00029 -0.03573 0.00198 -0.03374 -1.03723 D435 2.14690 -0.00048 -0.03210 -0.00530 -0.03739 2.10951 D436 -2.43167 0.00001 0.03241 -0.02176 0.01066 -2.42101 D437 -0.31108 -0.00006 0.03624 -0.02199 0.01426 -0.29682 D438 1.79305 -0.00027 0.04139 -0.02562 0.01576 1.80880 D439 0.68160 0.00011 0.02877 -0.02245 0.00633 0.68793 D440 2.80219 0.00003 0.03261 -0.02268 0.00993 2.81212 D441 -1.37687 -0.00017 0.03776 -0.02631 0.01144 -1.36544 D442 -2.42585 -0.00001 -0.04289 -0.00313 -0.04602 -2.47188 D443 -0.29661 0.00000 -0.04304 -0.00304 -0.04608 -0.34269 D444 1.81406 -0.00003 -0.04486 -0.00335 -0.04821 1.76585 D445 0.70744 -0.00002 -0.04016 -0.00307 -0.04323 0.66422 D446 2.83669 -0.00002 -0.04030 -0.00298 -0.04328 2.79341 D447 -1.33583 -0.00005 -0.04212 -0.00329 -0.04541 -1.38124 D448 -1.49216 0.00007 -0.06954 0.00030 -0.06924 -1.56139 D449 0.60704 0.00005 -0.06772 -0.00057 -0.06830 0.53873 D450 2.72101 -0.00001 -0.06464 -0.00082 -0.06547 2.65554 D451 1.62261 0.00002 -0.07267 -0.00169 -0.07435 1.54825 D452 -2.56139 -0.00000 -0.07085 -0.00256 -0.07342 -2.63480 D453 -0.44741 -0.00006 -0.06778 -0.00281 -0.07058 -0.51799 Item Value Threshold Converged? Maximum Force 0.001065 0.002500 YES RMS Force 0.000157 0.001667 YES Maximum Displacement 0.222939 0.010000 NO RMS Displacement 0.025582 0.006667 NO Predicted change in Energy=-7.130883D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 16:13:44 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.676588 -1.674892 2.421157 2 1 0 16.356894 -1.991107 1.689012 3 6 0 15.039263 -0.380368 2.255808 4 1 0 15.100868 0.186839 3.191996 5 6 0 15.713574 0.403463 1.109897 6 1 0 15.851486 -0.280034 0.262337 7 1 0 15.037805 1.204020 0.791931 8 6 0 17.100116 0.963095 1.432973 9 1 0 17.747689 0.172064 1.813749 10 1 0 17.567024 1.357279 0.525955 11 16 0 17.159127 2.296252 2.707025 12 6 0 16.108368 3.552208 1.900677 13 1 0 15.065820 3.223348 1.891030 14 1 0 16.200235 4.465029 2.492633 15 1 0 16.457592 3.751801 0.883374 16 6 0 13.528627 -0.460400 1.954528 17 8 0 12.795717 0.519279 2.061332 18 7 0 21.508778 10.716776 -0.057085 19 1 0 21.294427 10.629503 -1.045842 20 6 0 21.207334 9.517819 0.723418 21 1 0 20.219998 9.597485 1.189628 22 6 0 21.255448 8.282182 -0.200446 23 1 0 22.260797 8.178666 -0.622095 24 1 0 21.042396 7.380172 0.380783 25 16 0 20.078427 8.330512 -1.604062 26 6 0 22.192078 9.280005 1.880751 27 8 0 21.788991 8.711315 2.899323 28 7 0 21.228185 9.354419 6.104994 29 1 0 20.243669 9.306063 5.872775 30 6 0 21.725972 8.347902 7.026813 31 1 0 21.963406 8.805792 7.993934 32 6 0 20.690967 7.222119 7.212646 33 1 0 20.521684 6.704818 6.263477 34 1 0 21.087450 6.503429 7.934443 35 16 0 19.066906 7.878482 7.782730 36 6 0 23.052039 7.725665 6.554337 37 8 0 23.904236 7.370459 7.377670 38 7 0 23.183986 7.537860 5.218874 39 1 0 22.543564 7.994510 4.565820 40 6 0 24.418839 6.989146 4.667386 41 1 0 24.795815 6.271971 5.403074 42 6 0 24.195802 6.294792 3.309550 43 1 0 23.871999 7.041534 2.582774 44 1 0 25.173307 5.938596 2.957554 45 6 0 23.203360 5.175044 3.319671 46 7 0 23.523331 3.859199 3.627908 47 1 0 24.435507 3.506003 3.875205 48 6 0 22.394732 3.107057 3.513692 49 1 0 22.353546 2.042438 3.687981 50 7 0 21.372994 3.862918 3.158747 51 6 0 21.860497 5.147188 3.036113 52 1 0 21.216685 5.969060 2.763975 53 6 0 25.429110 8.152968 4.552205 54 8 0 25.621900 8.782036 3.508228 55 26 0 19.469541 3.188591 2.872442 56 6 0 20.396220 -0.027539 3.638228 57 6 0 20.164735 2.595545 -0.411113 58 6 0 18.511957 6.400045 2.098434 59 6 0 18.873783 3.798619 6.170554 60 7 0 20.160144 1.606184 1.823379 61 6 0 20.405187 0.341678 2.291661 62 6 0 20.717027 -0.576055 1.193902 63 6 0 20.738813 0.187133 0.058872 64 6 0 20.361820 1.538563 0.464803 65 6 0 21.001322 -0.268547 -1.346740 66 6 0 20.792590 -2.072649 1.313481 67 6 0 19.380411 -2.703113 1.410062 68 6 0 18.515640 -2.551832 0.128819 69 8 0 19.097558 -2.652066 -0.974616 70 8 0 17.262706 -2.373660 0.305582 71 7 0 19.332096 4.293412 1.162179 72 6 0 19.681612 3.870549 -0.094034 73 6 0 19.482560 4.923017 -1.064442 74 6 0 19.000866 6.011364 -0.363315 75 6 0 18.926166 5.595853 1.032893 76 6 0 19.764570 4.799378 -2.535039 77 6 0 18.609326 7.359974 -0.874543 78 6 0 17.528148 7.355275 -1.964296 79 7 0 18.766504 4.780765 3.932298 80 6 0 18.451201 6.025552 3.440423 81 6 0 18.068821 6.917608 4.515512 82 6 0 18.150192 6.179552 5.677200 83 6 0 18.604247 4.848832 5.286027 84 6 0 17.721693 8.367542 4.326791 85 6 0 17.866769 6.585228 7.090310 86 6 0 16.455294 7.138362 7.335925 87 7 0 19.622564 2.104330 4.568948 88 6 0 19.350579 2.537397 5.839383 89 6 0 19.631419 1.487617 6.812737 90 6 0 20.076069 0.403215 6.108238 91 6 0 20.050690 0.809383 4.698186 92 6 0 19.432238 1.623848 8.293131 93 6 0 20.513062 -0.939809 6.616584 94 6 0 19.541709 -2.113055 6.320630 95 6 0 20.077871 -3.161752 5.275601 96 8 0 19.319746 -4.141550 5.094429 97 8 0 21.198514 -2.914970 4.741973 98 1 0 20.002241 2.465428 8.712889 99 1 0 18.376554 1.794372 8.547405 100 1 0 19.749273 0.716261 8.815559 101 1 0 18.469880 8.867817 3.697251 102 1 0 16.747461 8.503065 3.834901 103 1 0 17.686375 8.900211 5.281244 104 1 0 20.642886 4.170584 -2.718986 105 1 0 18.926542 4.338367 -3.077825 106 1 0 19.961177 5.775954 -2.987217 107 1 0 20.141670 -0.825324 -1.735989 108 1 0 21.250479 0.567531 -2.011658 109 1 0 21.844536 -0.969500 -1.368176 110 1 0 19.313174 -2.663398 7.242386 111 1 0 18.576283 -1.744165 5.953135 112 1 0 16.257360 8.036686 6.745074 113 1 0 15.720841 6.376854 7.051531 114 1 0 16.306985 7.381967 8.395024 115 1 0 17.849113 6.804253 -2.852468 116 1 0 16.630797 6.864363 -1.572109 117 1 0 17.262746 8.376131 -2.265030 118 1 0 19.504243 -3.774997 1.617717 119 1 0 18.851137 -2.295473 2.276952 120 1 0 21.460351 -1.227110 6.140979 121 1 0 20.696286 -0.857698 7.696324 122 1 0 21.282093 -2.484241 0.424407 123 1 0 21.356650 -2.374531 2.204026 124 1 0 18.701669 3.975536 7.226970 125 1 0 18.217670 7.420141 1.873536 126 1 0 20.365815 2.399044 -1.458466 127 1 0 20.687851 -1.048282 3.890123 128 1 0 17.992983 5.719294 7.742032 129 1 0 18.249945 7.979123 -0.049634 130 6 0 15.515409 -2.391008 3.574175 131 8 0 14.760867 -2.025051 4.480581 132 6 0 16.302308 -3.690645 3.631031 133 1 0 15.664668 -4.463329 4.075070 134 1 0 16.641486 -4.005723 2.640259 135 1 0 17.191470 -3.601367 4.272385 136 7 0 13.093343 -1.664778 1.478880 137 1 0 13.702094 -2.463166 1.601105 138 1 0 12.095151 -1.812997 1.442680 139 6 0 21.355945 11.968334 0.491525 140 8 0 21.236972 12.154505 1.695083 141 6 0 21.352343 13.117291 -0.508731 142 1 0 21.890177 13.963802 -0.074886 143 1 0 21.802331 12.851970 -1.470680 144 1 0 20.317888 13.435100 -0.685073 145 7 0 23.478177 9.612495 1.653710 146 1 0 24.206361 9.392145 2.337693 147 1 0 23.718970 10.129878 0.821285 148 6 0 21.911136 10.524187 5.908565 149 8 0 23.048108 10.687864 6.346987 150 6 0 21.186087 11.571956 5.083821 151 1 0 21.411685 11.443117 4.019850 152 1 0 20.098308 11.520149 5.202030 153 1 0 21.537966 12.560428 5.388897 154 7 0 26.068703 8.433668 5.718213 155 1 0 25.633861 8.081026 6.572193 156 1 0 26.512526 9.342999 5.768246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332017 0.0150187 0.0136030 Leave Link 202 at Tue Apr 1 16:13:44 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18774.2608524492 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 16:13:45 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75262 LenP2D= 218745. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1302 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 16:13:48 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 16:13:48 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001195 -0.000053 0.011496 Rot= 1.000000 -0.000046 -0.000146 -0.000022 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99043489207 Leave Link 401 at Tue Apr 1 16:13:59 2025, MaxMem= 4026531840 cpu: 188.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87304657187 DIIS: error= 1.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87304657187 IErMin= 1 ErrMin= 1.96D-03 ErrMax= 1.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.835 Goal= None Shift= 0.000 GapD= 0.835 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.14D-05 MaxDP=1.20D-02 OVMax= 9.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.14D-05 CP: 1.00D+00 E= -5072.87983482585 Delta-E= -0.006788253977 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87983482585 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-05 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.726D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.725D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.59D-03 DE=-6.79D-03 OVMax= 3.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 1.07D+00 E= -5072.87983573091 Delta-E= -0.000000905064 Rises=F Damp=F DIIS: error= 4.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87983573091 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-05 BMatP= 5.10D-05 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.542D-01 0.693D+00 0.362D+00 Coeff-En: 0.000D+00 0.496D+00 0.504D+00 Coeff: -0.178D-01 0.561D+00 0.457D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.44D-03 DE=-9.05D-07 OVMax= 5.19D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.69D-06 CP: 1.00D+00 1.08D+00 2.54D-01 E= -5072.87988064796 Delta-E= -0.000044917047 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87988064796 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 5.10D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: -0.241D-01 0.276D+00 0.369D+00 0.379D+00 Coeff-En: 0.000D+00 0.000D+00 0.382D+00 0.618D+00 Coeff: -0.240D-01 0.276D+00 0.369D+00 0.380D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.67D-06 MaxDP=6.66D-04 DE=-4.49D-05 OVMax= 3.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 1.00D+00 1.09D+00 5.37D-01 4.23D-01 E= -5072.87992319461 Delta-E= -0.000042546657 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87992319461 IErMin= 5 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-06 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.120D-01 0.127D+00 0.264D+00 0.334D+00 0.287D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.966D-01 0.903D+00 Coeff: -0.120D-01 0.126D+00 0.264D+00 0.334D+00 0.288D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=4.95D-04 DE=-4.25D-05 OVMax= 8.99D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.09D+00 5.30D-01 4.97D-01 4.76D-01 E= -5072.87992849134 Delta-E= -0.000005296723 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87992849134 IErMin= 6 ErrMin= 4.70D-05 ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 8.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.450D-01 0.143D+00 0.202D+00 0.253D+00 0.362D+00 Coeff: -0.485D-02 0.450D-01 0.143D+00 0.202D+00 0.253D+00 0.362D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.79D-04 DE=-5.30D-06 OVMax= 4.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.60D-07 CP: 1.00D+00 1.09D+00 5.21D-01 5.42D-01 4.84D-01 CP: 5.72D-01 E= -5072.87992915810 Delta-E= -0.000000666761 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87992915810 IErMin= 7 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03-0.334D-02 0.378D-01 0.661D-01 0.129D+00 0.325D+00 Coeff-Com: 0.446D+00 Coeff: -0.228D-03-0.334D-02 0.378D-01 0.661D-01 0.129D+00 0.325D+00 Coeff: 0.446D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=9.71D-05 DE=-6.67D-07 OVMax= 3.00D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 1.09D+00 5.34D-01 5.33D-01 5.52D-01 CP: 6.99D-01 6.21D-01 E= -5072.87992946249 Delta-E= -0.000000304393 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87992946249 IErMin= 8 ErrMin= 4.32D-06 ErrMax= 4.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-03-0.105D-01-0.629D-03 0.791D-02 0.400D-01 0.151D+00 Coeff-Com: 0.298D+00 0.513D+00 Coeff: 0.714D-03-0.105D-01-0.629D-03 0.791D-02 0.400D-01 0.151D+00 Coeff: 0.298D+00 0.513D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=6.59D-05 DE=-3.04D-07 OVMax= 1.20D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.09D+00 5.35D-01 5.40D-01 5.56D-01 CP: 7.50D-01 8.06D-01 1.02D+00 E= -5072.87992952538 Delta-E= -0.000000062890 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87992952538 IErMin= 9 ErrMin= 3.24D-06 ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.533D-02-0.103D-01-0.125D-01-0.110D-01 0.435D-02 Coeff-Com: 0.584D-01 0.306D+00 0.670D+00 Coeff: 0.476D-03-0.533D-02-0.103D-01-0.125D-01-0.110D-01 0.435D-02 Coeff: 0.584D-01 0.306D+00 0.670D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=6.79D-05 DE=-6.29D-08 OVMax= 1.24D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.09D+00 5.35D-01 5.44D-01 5.74D-01 CP: 8.00D-01 9.05D-01 1.41D+00 1.14D+00 E= -5072.87992956288 Delta-E= -0.000000037500 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87992956288 IErMin=10 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-09 BMatP= 7.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-04 0.307D-02-0.876D-02-0.173D-01-0.402D-01-0.110D+00 Coeff-Com: -0.174D+00-0.115D+00 0.603D+00 0.859D+00 Coeff: -0.953D-04 0.307D-02-0.876D-02-0.173D-01-0.402D-01-0.110D+00 Coeff: -0.174D+00-0.115D+00 0.603D+00 0.859D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=9.90D-05 DE=-3.75D-08 OVMax= 1.83D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.99D-08 CP: 1.00D+00 1.09D+00 5.36D-01 5.47D-01 5.91D-01 CP: 8.71D-01 1.08D+00 1.88D+00 1.90D+00 1.11D+00 E= -5072.87992959575 Delta-E= -0.000000032873 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87992959575 IErMin=11 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 4.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03 0.479D-02-0.253D-02-0.836D-02-0.266D-01-0.880D-01 Coeff-Com: -0.161D+00-0.218D+00 0.194D+00 0.657D+00 0.649D+00 Coeff: -0.279D-03 0.479D-02-0.253D-02-0.836D-02-0.266D-01-0.880D-01 Coeff: -0.161D+00-0.218D+00 0.194D+00 0.657D+00 0.649D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=5.73D-05 DE=-3.29D-08 OVMax= 1.11D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 1.00D+00 1.09D+00 5.37D-01 5.50D-01 6.02D-01 CP: 9.07D-01 1.17D+00 2.18D+00 2.25D+00 1.60D+00 CP: 8.46D-01 E= -5072.87992960611 Delta-E= -0.000000010357 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87992960611 IErMin=12 ErrMin= 6.71D-07 ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.272D-02 0.304D-03-0.186D-02-0.933D-02-0.369D-01 Coeff-Com: -0.739D-01-0.129D+00-0.375D-02 0.262D+00 0.470D+00 0.520D+00 Coeff: -0.178D-03 0.272D-02 0.304D-03-0.186D-02-0.933D-02-0.369D-01 Coeff: -0.739D-01-0.129D+00-0.375D-02 0.262D+00 0.470D+00 0.520D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=1.72D-05 DE=-1.04D-08 OVMax= 3.84D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 1.09D+00 5.37D-01 5.51D-01 6.05D-01 CP: 9.19D-01 1.20D+00 2.28D+00 2.40D+00 1.67D+00 CP: 1.13D+00 6.38D-01 E= -5072.87992960637 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87992960637 IErMin=13 ErrMin= 4.81D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 6.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-04 0.730D-03 0.919D-03 0.907D-03 0.388D-03-0.364D-02 Coeff-Com: -0.111D-01-0.380D-01-0.579D-01 0.142D-01 0.178D+00 0.413D+00 Coeff-Com: 0.503D+00 Coeff: -0.582D-04 0.730D-03 0.919D-03 0.907D-03 0.388D-03-0.364D-02 Coeff: -0.111D-01-0.380D-01-0.579D-01 0.142D-01 0.178D+00 0.413D+00 Coeff: 0.503D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=6.62D-06 DE=-2.58D-10 OVMax= 1.65D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.09D+00 5.37D-01 5.51D-01 6.06D-01 CP: 9.22D-01 1.21D+00 2.31D+00 2.45D+00 1.74D+00 CP: 1.16D+00 9.29D-01 6.76D-01 E= -5072.87992960686 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87992960686 IErMin=14 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-05-0.235D-03 0.547D-03 0.114D-02 0.276D-02 0.732D-02 Coeff-Com: 0.123D-01 0.839D-02-0.391D-01-0.603D-01-0.444D-02 0.146D+00 Coeff-Com: 0.350D+00 0.575D+00 Coeff: 0.754D-05-0.235D-03 0.547D-03 0.114D-02 0.276D-02 0.732D-02 Coeff: 0.123D-01 0.839D-02-0.391D-01-0.603D-01-0.444D-02 0.146D+00 Coeff: 0.350D+00 0.575D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=3.18D-06 DE=-4.87D-10 OVMax= 7.40D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.52D-09 CP: 1.00D+00 1.09D+00 5.37D-01 5.51D-01 6.06D-01 CP: 9.24D-01 1.21D+00 2.32D+00 2.47D+00 1.76D+00 CP: 1.22D+00 9.64D-01 9.04D-01 9.19D-01 E= -5072.87992960757 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87992960757 IErMin=15 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 3.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.312D-03 0.158D-03 0.545D-03 0.171D-02 0.557D-02 Coeff-Com: 0.105D-01 0.138D-01-0.128D-01-0.422D-01-0.429D-01 0.484D-02 Coeff-Com: 0.121D+00 0.379D+00 0.561D+00 Coeff: 0.174D-04-0.312D-03 0.158D-03 0.545D-03 0.171D-02 0.557D-02 Coeff: 0.105D-01 0.138D-01-0.128D-01-0.422D-01-0.429D-01 0.484D-02 Coeff: 0.121D+00 0.379D+00 0.561D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=1.55D-06 DE=-7.09D-10 OVMax= 3.27D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.44D-09 CP: 1.00D+00 1.09D+00 5.37D-01 5.51D-01 6.06D-01 CP: 9.24D-01 1.21D+00 2.32D+00 2.47D+00 1.77D+00 CP: 1.24D+00 1.01D+00 9.59D-01 1.18D+00 1.08D+00 E= -5072.87992960729 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87992960757 IErMin=16 ErrMin= 8.57D-08 ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-05-0.817D-04-0.146D-03-0.185D-03-0.214D-03 0.254D-04 Coeff-Com: 0.688D-03 0.445D-02 0.101D-01 0.237D-02-0.238D-01-0.638D-01 Coeff-Com: -0.874D-01-0.399D-01 0.323D+00 0.875D+00 Coeff: 0.726D-05-0.817D-04-0.146D-03-0.185D-03-0.214D-03 0.254D-04 Coeff: 0.688D-03 0.445D-02 0.101D-01 0.237D-02-0.238D-01-0.638D-01 Coeff: -0.874D-01-0.399D-01 0.323D+00 0.875D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=1.80D-06 DE= 2.76D-10 OVMax= 4.03D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.98D-09 CP: 1.00D+00 1.09D+00 5.37D-01 5.51D-01 6.07D-01 CP: 9.25D-01 1.21D+00 2.33D+00 2.48D+00 1.78D+00 CP: 1.26D+00 1.05D+00 1.06D+00 1.41D+00 1.59D+00 CP: 1.39D+00 E= -5072.87992960756 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 4.87D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.87992960757 IErMin=17 ErrMin= 4.87D-08 ErrMax= 4.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 2.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-05 0.965D-04-0.173D-03-0.386D-03-0.960D-03-0.263D-02 Coeff-Com: -0.458D-02-0.362D-02 0.128D-01 0.214D-01 0.492D-02-0.442D-01 Coeff-Com: -0.115D+00-0.202D+00-0.452D-01 0.570D+00 0.810D+00 Coeff: -0.357D-05 0.965D-04-0.173D-03-0.386D-03-0.960D-03-0.263D-02 Coeff: -0.458D-02-0.362D-02 0.128D-01 0.214D-01 0.492D-02-0.442D-01 Coeff: -0.115D+00-0.202D+00-0.452D-01 0.570D+00 0.810D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=1.47D-06 DE=-2.66D-10 OVMax= 3.40D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.15D-09 CP: 1.00D+00 1.09D+00 5.37D-01 5.51D-01 6.07D-01 CP: 9.25D-01 1.21D+00 2.33D+00 2.48D+00 1.78D+00 CP: 1.27D+00 1.08D+00 1.12D+00 1.61D+00 1.98D+00 CP: 1.94D+00 1.18D+00 E= -5072.87992960784 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.87992960784 IErMin=18 ErrMin= 1.81D-08 ErrMax= 1.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-05 0.746D-04-0.581D-04-0.164D-03-0.472D-03-0.147D-02 Coeff-Com: -0.273D-02-0.321D-02 0.436D-02 0.112D-01 0.949D-02-0.708D-02 Coeff-Com: -0.408D-01-0.103D+00-0.115D+00 0.775D-01 0.463D+00 0.708D+00 Coeff: -0.383D-05 0.746D-04-0.581D-04-0.164D-03-0.472D-03-0.147D-02 Coeff: -0.273D-02-0.321D-02 0.436D-02 0.112D-01 0.949D-02-0.708D-02 Coeff: -0.408D-01-0.103D+00-0.115D+00 0.775D-01 0.463D+00 0.708D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.06D-09 MaxDP=6.24D-07 DE=-2.84D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -5072.87992961 A.U. after 18 cycles NFock= 18 Conv=0.21D-08 -V/T= 2.0158 KE= 4.994044069748D+03 PE=-4.953281390270D+04 EE= 2.069162905090D+04 Leave Link 502 at Tue Apr 1 16:20:57 2025, MaxMem= 4026531840 cpu: 7506.6 elap: 418.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 16:20:57 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75262 LenP2D= 218745. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 16:20:58 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 16:20:58 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 16:22:16 2025, MaxMem= 4026531840 cpu: 1416.4 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05718743D+01 4.73015879D-01-1.30418634D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000755707 0.000617014 -0.000276648 2 1 0.000084247 -0.000327703 -0.000087533 3 6 -0.000405894 0.000016082 -0.000183617 4 1 0.000092668 -0.000083813 0.000028319 5 6 0.000076375 0.000063416 0.000239793 6 1 0.000006537 0.000004031 -0.000014949 7 1 -0.000046018 0.000016953 0.000004514 8 6 0.000031338 0.000126492 -0.000112787 9 1 0.000062541 -0.000001974 0.000074554 10 1 0.000053307 -0.000031251 -0.000013875 11 16 -0.000274975 0.000227221 -0.000127138 12 6 -0.000037447 -0.000012372 0.000114058 13 1 -0.000001126 -0.000017677 0.000001100 14 1 -0.000025048 0.000001067 -0.000041970 15 1 0.000009417 -0.000002399 0.000026964 16 6 -0.000103025 -0.000701152 -0.000386793 17 8 -0.000305439 0.000194952 0.000002311 18 7 0.000175487 0.000358026 -0.000014147 19 1 0.000041657 -0.000030368 -0.000017737 20 6 -0.000046845 -0.000401636 0.000103254 21 1 -0.000037213 0.000133083 -0.000033206 22 6 -0.000130274 0.000081076 0.000005876 23 1 -0.000022196 0.000082349 0.000016234 24 1 0.000112234 -0.000023964 -0.000010917 25 16 -0.000172114 -0.000296786 0.000253260 26 6 -0.000473911 -0.000213092 0.000030882 27 8 0.000212125 0.000020744 -0.000024682 28 7 -0.000268981 0.000234059 0.000857567 29 1 0.000259282 -0.000095633 -0.000504083 30 6 -0.000053448 -0.000114144 -0.000233674 31 1 0.000027696 0.000126520 -0.000050999 32 6 0.000042967 0.000189644 0.000054944 33 1 0.000007343 -0.000016249 -0.000020471 34 1 0.000003288 -0.000031388 0.000001087 35 16 -0.000213216 -0.000201421 -0.000093600 36 6 0.000103641 -0.000443664 0.000303105 37 8 0.000142763 0.000216275 -0.000175171 38 7 0.000079289 -0.000093840 -0.000102649 39 1 -0.000103485 0.000151472 -0.000061461 40 6 -0.000032286 0.000040078 0.000074379 41 1 -0.000023890 -0.000012215 -0.000033784 42 6 -0.000117462 -0.000127271 0.000071562 43 1 0.000030297 0.000068447 -0.000084743 44 1 0.000066564 0.000009823 -0.000010623 45 6 0.000057999 0.000019684 0.000004107 46 7 0.000013056 0.000160257 -0.000054752 47 1 0.000000587 -0.000043126 -0.000023857 48 6 -0.000064449 -0.000070277 0.000255582 49 1 0.000034986 -0.000003804 -0.000052241 50 7 -0.000038992 0.000114088 -0.000201247 51 6 -0.000038698 -0.000100826 -0.000094890 52 1 -0.000016358 0.000001607 -0.000004316 53 6 -0.000121890 -0.000025579 0.000009138 54 8 0.000015619 -0.000005521 0.000068955 55 26 0.000431493 -0.000586456 0.000457347 56 6 0.000076212 0.000084960 0.000162274 57 6 0.000049079 -0.000049562 -0.000131752 58 6 0.000210036 0.000003951 -0.000396877 59 6 0.000063510 -0.000033097 -0.000125409 60 7 0.000148765 0.000094008 -0.000279932 61 6 0.000115902 -0.000193534 -0.000072100 62 6 -0.000285275 -0.000121681 0.000017117 63 6 -0.000334453 0.000290097 -0.000165182 64 6 0.000081197 0.000140517 0.000429937 65 6 0.000816963 -0.000293755 0.000273333 66 6 -0.000293327 -0.000066962 -0.000067227 67 6 0.000100785 -0.000067827 0.000141497 68 6 -0.000048216 0.000369584 -0.000030722 69 8 -0.000145488 -0.000162127 -0.000085281 70 8 0.000123452 -0.000071347 -0.000050196 71 7 0.000140026 -0.000230672 -0.000454107 72 6 0.000109107 0.000107578 0.000339618 73 6 -0.000082158 0.000284459 -0.000113470 74 6 -0.000068277 -0.000533996 0.000016730 75 6 -0.000266229 0.000179292 0.000306690 76 6 0.000001795 -0.000038712 -0.000018117 77 6 0.000414941 0.000777438 -0.000446859 78 6 -0.000100401 -0.000132551 0.000124313 79 7 -0.000292702 0.000111913 -0.000497628 80 6 -0.000165318 -0.000155622 0.000608211 81 6 0.000238019 0.000113572 -0.000258661 82 6 -0.000162847 -0.000316843 -0.000141401 83 6 0.000062633 0.000198462 0.000356975 84 6 -0.000060485 -0.000099240 0.000118942 85 6 0.000515094 0.000419297 0.000343135 86 6 -0.000142450 -0.000124799 0.000025519 87 7 0.000078218 0.000401793 -0.000034755 88 6 -0.000134470 -0.000157625 0.000104450 89 6 -0.000098820 -0.000029329 -0.000044777 90 6 0.000022750 0.000053634 0.000054659 91 6 -0.000136712 -0.000319075 -0.000178892 92 6 0.000007386 0.000007255 0.000010045 93 6 -0.000022636 -0.000015903 -0.000031593 94 6 -0.000126582 0.000210773 -0.000638266 95 6 0.000660737 -0.000370151 0.001240610 96 8 -0.000263140 -0.000090941 -0.000663179 97 8 -0.000366429 0.000308535 -0.000420157 98 1 -0.000004553 0.000006877 -0.000003543 99 1 0.000000695 0.000002417 0.000015963 100 1 0.000004392 0.000018414 -0.000000994 101 1 0.000009881 0.000084891 -0.000040523 102 1 0.000028607 -0.000027083 -0.000049245 103 1 -0.000027920 0.000007312 -0.000029716 104 1 0.000003134 0.000011113 -0.000007553 105 1 -0.000010687 -0.000016681 0.000023547 106 1 -0.000001368 -0.000035435 -0.000007166 107 1 -0.000353894 0.000066060 -0.000015892 108 1 -0.000379508 -0.000048777 -0.000196205 109 1 0.000172779 0.000162545 -0.000031666 110 1 0.000051711 0.000030811 0.000061529 111 1 -0.000015251 0.000153478 0.000113502 112 1 0.000005979 0.000019037 -0.000025021 113 1 0.000006622 0.000015974 -0.000020845 114 1 -0.000009442 0.000014231 -0.000004168 115 1 0.000003612 -0.000004608 -0.000001762 116 1 0.000039984 -0.000001421 0.000010157 117 1 -0.000004749 0.000001099 -0.000035824 118 1 -0.000022153 0.000060449 0.000103178 119 1 0.000056492 -0.000060588 -0.000033869 120 1 0.000023280 -0.000031654 0.000082191 121 1 -0.000001315 -0.000055319 0.000005924 122 1 0.000041869 -0.000019864 0.000086574 123 1 0.000084498 0.000030080 0.000022365 124 1 -0.000033607 0.000008492 0.000014028 125 1 -0.000087534 -0.000001002 0.000002327 126 1 0.000052776 0.000018399 0.000006363 127 1 -0.000026431 0.000012053 -0.000042662 128 1 0.000071638 -0.000027156 -0.000006381 129 1 -0.000074795 -0.000053724 0.000048615 130 6 -0.000447042 -0.000786313 0.000299508 131 8 0.000112434 0.000140004 -0.000060174 132 6 -0.000113833 0.000241928 0.001276644 133 1 -0.000127174 0.000013694 -0.000371658 134 1 0.000007433 -0.000079065 -0.000249461 135 1 0.000340724 0.000039608 -0.000261276 136 7 0.000089773 0.000372407 0.000666171 137 1 0.000086959 0.000078901 -0.000220230 138 1 0.000087303 0.000099564 -0.000151483 139 6 -0.000311895 -0.000118574 -0.000287293 140 8 0.000118747 0.000012775 0.000065219 141 6 0.000093828 0.000104598 0.000126880 142 1 -0.000001342 0.000014457 -0.000027477 143 1 0.000012584 -0.000023395 -0.000007255 144 1 -0.000000183 -0.000074351 -0.000001156 145 7 0.000337166 0.000061329 -0.000223660 146 1 0.000122500 -0.000009812 0.000109489 147 1 -0.000080148 0.000061066 0.000036847 148 6 0.000016668 -0.000173372 -0.000137116 149 8 -0.000109656 -0.000087721 0.000046359 150 6 0.000171232 0.000221779 -0.000291345 151 1 -0.000126943 0.000026922 0.000169148 152 1 -0.000042556 -0.000073888 0.000135522 153 1 0.000020756 -0.000061864 0.000017505 154 7 -0.000021989 -0.000011790 0.000163603 155 1 -0.000172076 0.000038416 -0.000049998 156 1 0.000035971 -0.000008349 -0.000054391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276644 RMS 0.000213088 Leave Link 716 at Tue Apr 1 16:22:16 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001496819 RMS 0.000174285 Search for a local minimum. Step number 35 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17429D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 DE= -6.64D-05 DEPred=-7.13D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 1.9027D+00 1.1271D+00 Trust test= 9.32D-01 RLast= 3.76D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 ITU= -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00034 0.00070 0.00231 0.00244 0.00252 Eigenvalues --- 0.00259 0.00265 0.00268 0.00284 0.00307 Eigenvalues --- 0.00313 0.00340 0.00372 0.00399 0.00437 Eigenvalues --- 0.00500 0.00516 0.00542 0.00574 0.00603 Eigenvalues --- 0.00680 0.00730 0.00761 0.00772 0.00782 Eigenvalues --- 0.00786 0.00856 0.00921 0.00964 0.01020 Eigenvalues --- 0.01059 0.01082 0.01118 0.01153 0.01174 Eigenvalues --- 0.01198 0.01248 0.01302 0.01339 0.01355 Eigenvalues --- 0.01362 0.01392 0.01412 0.01429 0.01461 Eigenvalues --- 0.01479 0.01495 0.01523 0.01543 0.01569 Eigenvalues --- 0.01586 0.01611 0.01629 0.01647 0.01685 Eigenvalues --- 0.01689 0.01757 0.01786 0.01832 0.01901 Eigenvalues --- 0.01921 0.01933 0.01957 0.01965 0.01972 Eigenvalues --- 0.01990 0.01992 0.02030 0.02041 0.02068 Eigenvalues --- 0.02081 0.02118 0.02146 0.02151 0.02170 Eigenvalues --- 0.02177 0.02207 0.02252 0.02265 0.02326 Eigenvalues --- 0.02350 0.02400 0.02435 0.02497 0.02556 Eigenvalues --- 0.02663 0.02732 0.02850 0.02974 0.03058 Eigenvalues --- 0.03323 0.03329 0.03487 0.03561 0.03679 Eigenvalues --- 0.03876 0.03931 0.04161 0.04236 0.04273 Eigenvalues --- 0.04346 0.04376 0.04506 0.04623 0.04686 Eigenvalues --- 0.04761 0.04787 0.04932 0.04981 0.05041 Eigenvalues --- 0.05098 0.05150 0.05179 0.05331 0.05334 Eigenvalues --- 0.05351 0.05354 0.05408 0.05461 0.05581 Eigenvalues --- 0.05655 0.05670 0.05674 0.05682 0.05819 Eigenvalues --- 0.05824 0.05946 0.06017 0.06173 0.06243 Eigenvalues --- 0.06391 0.06439 0.06715 0.06763 0.06845 Eigenvalues --- 0.06926 0.06952 0.06988 0.07023 0.07041 Eigenvalues --- 0.07067 0.07077 0.07101 0.07184 0.07186 Eigenvalues --- 0.07224 0.07323 0.07367 0.07390 0.07488 Eigenvalues --- 0.07505 0.07532 0.07647 0.07936 0.08026 Eigenvalues --- 0.08508 0.08693 0.08992 0.09061 0.09455 Eigenvalues --- 0.09662 0.09675 0.09776 0.09868 0.09906 Eigenvalues --- 0.10315 0.11075 0.11201 0.11546 0.11652 Eigenvalues --- 0.11864 0.12193 0.12581 0.12913 0.13056 Eigenvalues --- 0.13141 0.13331 0.13391 0.13499 0.13602 Eigenvalues --- 0.13668 0.14101 0.14386 0.14807 0.15225 Eigenvalues --- 0.15296 0.15517 0.15748 0.15820 0.15896 Eigenvalues --- 0.15924 0.15950 0.15980 0.15988 0.15994 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16017 0.16018 0.16026 0.16038 0.16056 Eigenvalues --- 0.16090 0.16100 0.16122 0.16166 0.16242 Eigenvalues --- 0.16365 0.16413 0.16778 0.17238 0.17470 Eigenvalues --- 0.17518 0.17681 0.18018 0.18434 0.18746 Eigenvalues --- 0.18886 0.19098 0.19376 0.19400 0.19790 Eigenvalues --- 0.20007 0.20057 0.20406 0.20767 0.21213 Eigenvalues --- 0.21272 0.21609 0.22247 0.22470 0.22512 Eigenvalues --- 0.22607 0.22720 0.22864 0.22909 0.23092 Eigenvalues --- 0.23406 0.23558 0.23664 0.23716 0.23748 Eigenvalues --- 0.23801 0.23811 0.23888 0.23943 0.24186 Eigenvalues --- 0.24247 0.24475 0.24536 0.24705 0.24804 Eigenvalues --- 0.24808 0.24844 0.24866 0.24899 0.24925 Eigenvalues --- 0.24935 0.24943 0.24956 0.24964 0.24977 Eigenvalues --- 0.24981 0.24989 0.24991 0.24998 0.25000 Eigenvalues --- 0.25030 0.25046 0.25213 0.25228 0.25356 Eigenvalues --- 0.25764 0.26171 0.26680 0.26978 0.27202 Eigenvalues --- 0.27514 0.27883 0.28068 0.28191 0.28261 Eigenvalues --- 0.28362 0.28512 0.28623 0.28664 0.28729 Eigenvalues --- 0.29228 0.29449 0.29641 0.30020 0.30564 Eigenvalues --- 0.30749 0.31044 0.31151 0.31388 0.31684 Eigenvalues --- 0.31816 0.32039 0.32337 0.32423 0.32462 Eigenvalues --- 0.32520 0.32624 0.32657 0.33364 0.33671 Eigenvalues --- 0.33847 0.33867 0.33888 0.33897 0.33930 Eigenvalues --- 0.33943 0.33953 0.33960 0.33963 0.33974 Eigenvalues --- 0.33976 0.33985 0.33994 0.34050 0.34123 Eigenvalues --- 0.34142 0.34170 0.34175 0.34203 0.34211 Eigenvalues --- 0.34226 0.34239 0.34248 0.34264 0.34278 Eigenvalues --- 0.34308 0.34326 0.34333 0.34339 0.34350 Eigenvalues --- 0.34365 0.34371 0.34373 0.34393 0.34410 Eigenvalues --- 0.34421 0.34425 0.34429 0.34441 0.34451 Eigenvalues --- 0.34456 0.34488 0.34508 0.34523 0.34541 Eigenvalues --- 0.34567 0.34593 0.34613 0.34633 0.34651 Eigenvalues --- 0.34664 0.34672 0.34735 0.34740 0.34807 Eigenvalues --- 0.35019 0.35321 0.35464 0.35547 0.35588 Eigenvalues --- 0.35629 0.36133 0.36221 0.36323 0.36594 Eigenvalues --- 0.37333 0.37428 0.37659 0.37787 0.38044 Eigenvalues --- 0.38775 0.38857 0.39372 0.39650 0.40062 Eigenvalues --- 0.41250 0.41714 0.41790 0.42464 0.43593 Eigenvalues --- 0.43940 0.44350 0.44657 0.44924 0.45237 Eigenvalues --- 0.45370 0.45489 0.45626 0.45926 0.45979 Eigenvalues --- 0.45998 0.46078 0.46105 0.46821 0.47635 Eigenvalues --- 0.48341 0.48439 0.48606 0.48776 0.49018 Eigenvalues --- 0.49144 0.49341 0.50047 0.51131 0.51314 Eigenvalues --- 0.52043 0.52115 0.52451 0.52583 0.53117 Eigenvalues --- 0.53984 0.54505 0.57954 0.58531 0.64433 Eigenvalues --- 0.69620 0.72220 0.77139 0.82448 0.82841 Eigenvalues --- 0.85414 0.88424 0.89729 0.90926 0.91267 Eigenvalues --- 0.91702 0.92294 0.93026 1.36686 1.64058 Eigenvalues --- 4.76952 26.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.17430506D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.64D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8070589629D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 9.38D-07 Info= 0 Equed=N FErr= 3.14D-10 BErr= 9.05D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.12D-06 Info= 0 Equed=N FErr= 2.60D-10 BErr= 3.38D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.60D-06 Info= 0 Equed=N FErr= 2.98D-10 BErr= 5.12D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.84D-06 Info= 0 Equed=N FErr= 2.39D-10 BErr= 7.33D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 9.71D-06 Info= 0 Equed=N FErr= 3.87D-11 BErr= 5.63D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59278 0.20373 -0.78786 -0.47469 1.31104 RFO-DIIS coefs: -0.84501 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01812884 RMS(Int)= 0.00042245 Iteration 2 RMS(Cart)= 0.00044904 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001303 ITry= 1 IFail=0 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98092 0.00021 -0.00085 0.00024 -0.00061 1.98031 R2 2.74454 0.00042 0.00014 0.00054 0.00068 2.74523 R3 2.58295 0.00079 -0.00000 0.00101 0.00101 2.58396 R4 2.07179 -0.00001 0.00045 -0.00022 0.00024 2.07202 R5 2.91667 0.00003 0.00054 0.00021 0.00075 2.91742 R6 2.91483 0.00016 -0.00030 0.00036 0.00006 2.91490 R7 2.07401 0.00001 -0.00003 -0.00002 -0.00005 2.07396 R8 2.06893 0.00004 -0.00043 0.00023 -0.00020 2.06873 R9 2.89077 -0.00019 -0.00006 -0.00019 -0.00024 2.89052 R10 2.06151 0.00006 0.00007 0.00009 0.00015 2.06166 R11 2.06670 0.00002 -0.00011 0.00005 -0.00006 2.06664 R12 3.48653 -0.00016 -0.00015 -0.00039 -0.00054 3.48599 R13 3.44931 -0.00003 0.00007 -0.00001 0.00006 3.44938 R14 4.69080 -0.00009 0.00126 0.00042 0.00168 4.69248 R15 2.06590 0.00001 0.00002 -0.00000 0.00001 2.06592 R16 2.06326 -0.00002 0.00009 -0.00003 0.00006 2.06332 R17 2.06724 -0.00002 0.00005 -0.00005 -0.00001 2.06724 R18 2.32085 0.00034 0.00053 0.00008 0.00061 2.32147 R19 2.58156 -0.00067 -0.00207 -0.00012 -0.00219 2.57938 R20 1.91898 0.00001 0.00036 -0.00003 0.00033 1.91931 R21 2.76285 0.00031 0.00023 0.00042 0.00065 2.76349 R22 2.59844 -0.00012 0.00080 -0.00009 0.00071 2.59916 R23 2.06882 0.00003 0.00011 -0.00001 0.00010 2.06893 R24 2.91694 -0.00019 0.00005 -0.00016 -0.00010 2.91684 R25 2.90655 0.00004 -0.00040 0.00001 -0.00039 2.90616 R26 2.06943 -0.00003 -0.00001 -0.00002 -0.00003 2.06940 R27 2.06736 -0.00001 -0.00008 0.00000 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2.06810 -0.00002 0.00001 -0.00001 0.00000 2.06810 R47 2.91263 0.00009 -0.00006 0.00006 -0.00000 2.91263 R48 2.92046 -0.00019 -0.00014 0.00003 -0.00011 2.92036 R49 2.06203 0.00009 -0.00005 0.00004 -0.00002 2.06202 R50 2.07551 0.00006 -0.00002 0.00008 0.00005 2.07556 R51 2.82757 -0.00006 -0.00004 -0.00003 -0.00008 2.82750 R52 2.62450 -0.00006 -0.00009 -0.00013 -0.00023 2.62427 R53 2.59414 0.00003 -0.00004 0.00016 0.00012 2.59426 R54 1.90663 0.00001 -0.00002 0.00002 0.00001 1.90664 R55 2.57204 0.00002 0.00022 -0.00006 0.00016 2.57220 R56 2.04011 -0.00001 -0.00001 -0.00002 -0.00003 2.04007 R57 2.49362 0.00003 0.00004 0.00009 0.00013 2.49376 R58 2.60621 -0.00005 -0.00030 0.00003 -0.00028 2.60593 R59 3.85422 -0.00010 -0.00007 -0.00025 -0.00032 3.85390 R60 2.03883 0.00001 -0.00002 -0.00002 -0.00004 2.03879 R61 2.33194 -0.00006 0.00009 -0.00001 0.00009 2.33203 R62 2.56853 -0.00002 -0.00056 -0.00002 -0.00058 2.56795 R63 3.81775 -0.00000 0.00150 -0.00043 0.00107 3.81882 R64 3.85639 0.00015 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3.10467 0.00002 0.00016 -0.00006 0.00010 3.10477 D387 -1.09320 0.00000 0.00047 -0.00028 0.00020 -1.09300 D388 0.98714 0.00002 0.00022 -0.00001 0.00022 0.98736 D389 0.04133 -0.00007 0.00389 -0.00234 0.00155 0.04288 D390 -3.09965 -0.00011 0.00270 -0.00151 0.00119 -3.09846 D391 -3.12912 -0.00001 0.00113 -0.00120 -0.00008 -3.12920 D392 0.01308 -0.00005 -0.00006 -0.00037 -0.00043 0.01265 D393 -0.06503 0.00001 -0.00231 0.00110 -0.00121 -0.06624 D394 3.09483 0.00015 -0.00267 0.00191 -0.00076 3.09408 D395 3.10586 -0.00007 0.00049 -0.00007 0.00042 3.10628 D396 -0.01746 0.00007 0.00013 0.00074 0.00087 -0.01659 D397 3.13851 -0.00003 -0.00120 0.00067 -0.00053 3.13798 D398 0.01026 -0.00001 -0.00103 0.00062 -0.00041 0.00985 D399 -0.00368 -0.00000 -0.00004 -0.00015 -0.00019 -0.00387 D400 -3.13194 0.00002 0.00014 -0.00020 -0.00006 -3.13199 D401 -0.00673 0.00004 0.00010 0.00057 0.00068 -0.00606 D402 3.13264 0.00015 0.00399 0.00090 0.00490 3.13755 D403 3.12081 0.00002 -0.00007 0.00062 0.00055 3.12136 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-2.23614 -0.00017 0.02446 -0.00055 0.02392 -2.21223 D423 -0.19937 -0.00021 0.02614 -0.00124 0.02489 -0.17447 D424 -0.17973 -0.00007 0.02193 -0.00076 0.02117 -0.15855 D425 1.93396 0.00004 0.02592 -0.00075 0.02517 1.95912 D426 -2.31245 -0.00000 0.02759 -0.00144 0.02615 -2.28631 D427 -2.19826 -0.00013 0.02154 -0.00086 0.02068 -2.17758 D428 -0.08458 -0.00003 0.02552 -0.00085 0.02468 -0.05990 D429 1.95220 -0.00007 0.02719 -0.00154 0.02565 1.97785 D430 3.07948 0.00045 -0.02434 0.00693 -0.01741 3.06208 D431 -0.05696 -0.00040 -0.02956 0.00448 -0.02509 -0.08205 D432 0.93420 0.00045 -0.02955 0.00768 -0.02187 0.91233 D433 -2.20224 -0.00040 -0.03478 0.00523 -0.02956 -2.23179 D434 -1.03723 0.00031 -0.02873 0.00684 -0.02188 -1.05911 D435 2.10951 -0.00054 -0.03396 0.00439 -0.02957 2.07995 D436 -2.42101 0.00014 0.00335 -0.00469 -0.00135 -2.42236 D437 -0.29682 -0.00016 0.00677 -0.00743 -0.00065 -0.29747 D438 1.80880 -0.00031 0.00729 -0.00841 -0.00112 1.80769 D439 0.68793 0.00030 0.00057 -0.00309 -0.00252 0.68541 D440 2.81212 0.00001 0.00399 -0.00582 -0.00183 2.81029 D441 -1.36544 -0.00014 0.00451 -0.00680 -0.00229 -1.36773 D442 -2.47188 0.00003 -0.02981 -0.00039 -0.03020 -2.50208 D443 -0.34269 0.00005 -0.03002 -0.00027 -0.03029 -0.37298 D444 1.76585 -0.00001 -0.03138 -0.00070 -0.03208 1.73377 D445 0.66422 -0.00005 -0.02884 -0.00278 -0.03162 0.63259 D446 2.79341 -0.00003 -0.02905 -0.00266 -0.03172 2.76169 D447 -1.38124 -0.00008 -0.03041 -0.00309 -0.03350 -1.41474 D448 -1.56139 0.00003 -0.04074 0.00100 -0.03974 -1.60114 D449 0.53873 0.00003 -0.04027 0.00103 -0.03924 0.49949 D450 2.65554 -0.00006 -0.03908 0.00044 -0.03864 2.61690 D451 1.54825 0.00011 -0.04244 0.00738 -0.03505 1.51320 D452 -2.63480 0.00011 -0.04196 0.00741 -0.03455 -2.66935 D453 -0.51799 0.00003 -0.04077 0.00682 -0.03395 -0.55194 Item Value Threshold Converged? Maximum Force 0.001497 0.002500 YES RMS Force 0.000174 0.001667 YES Maximum Displacement 0.189761 0.010000 NO RMS Displacement 0.018142 0.006667 NO Predicted change in Energy=-5.873657D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 16:22:17 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.681318 -1.688399 2.436697 2 1 0 16.357977 -2.004756 1.701700 3 6 0 15.044157 -0.393001 2.274408 4 1 0 15.109722 0.173043 3.211178 5 6 0 15.713672 0.392485 1.126285 6 1 0 15.852133 -0.291391 0.279153 7 1 0 15.034840 1.190660 0.809226 8 6 0 17.099177 0.956058 1.446333 9 1 0 17.745892 0.169992 1.838899 10 1 0 17.569184 1.338586 0.535968 11 16 0 17.155663 2.304283 2.704125 12 6 0 16.112502 3.554393 1.878974 13 1 0 15.069006 3.228578 1.867680 14 1 0 16.204426 4.473479 2.461203 15 1 0 16.467326 3.741649 0.861266 16 6 0 13.532308 -0.473083 1.979121 17 8 0 12.800128 0.507626 2.085203 18 7 0 21.530170 10.719826 -0.061091 19 1 0 21.312617 10.631938 -1.049272 20 6 0 21.221217 9.523554 0.721232 21 1 0 20.233955 9.609789 1.186556 22 6 0 21.263048 8.286385 -0.200796 23 1 0 22.267569 8.179328 -0.623491 24 1 0 21.047497 7.385654 0.381415 25 16 0 20.085294 8.338805 -1.603578 26 6 0 22.203978 9.282120 1.879224 27 8 0 21.797377 8.717571 2.898560 28 7 0 21.217286 9.346324 6.099000 29 1 0 20.234958 9.286952 5.860583 30 6 0 21.720807 8.349146 7.027273 31 1 0 21.959000 8.816583 7.989579 32 6 0 20.690270 7.221004 7.225528 33 1 0 20.522224 6.693907 6.281434 34 1 0 21.090931 6.511032 7.953569 35 16 0 19.064094 7.875808 7.790700 36 6 0 23.047906 7.727272 6.557111 37 8 0 23.901105 7.377019 7.381745 38 7 0 23.182192 7.538910 5.222124 39 1 0 22.541430 7.993310 4.567825 40 6 0 24.417651 6.988939 4.673220 41 1 0 24.792224 6.271468 5.409848 42 6 0 24.197108 6.294849 3.314842 43 1 0 23.875113 7.041772 2.587462 44 1 0 25.175250 5.938267 2.964927 45 6 0 23.203778 5.175925 3.322708 46 7 0 23.520707 3.859779 3.632259 47 1 0 24.431508 3.504920 3.882246 48 6 0 22.391004 3.109512 3.515627 49 1 0 22.347705 2.045111 3.690634 50 7 0 21.371554 3.866983 3.157288 51 6 0 21.861763 5.150064 3.034672 52 1 0 21.220325 5.973014 2.760278 53 6 0 25.429596 8.151456 4.560356 54 8 0 25.629951 8.776635 3.515414 55 26 0 19.468106 3.193874 2.869295 56 6 0 20.392872 -0.023468 3.630406 57 6 0 20.156918 2.603264 -0.416179 58 6 0 18.516176 6.408567 2.100178 59 6 0 18.871175 3.799434 6.168005 60 7 0 20.156556 1.611930 1.817037 61 6 0 20.401031 0.346755 2.283994 62 6 0 20.708755 -0.570502 1.185498 63 6 0 20.727310 0.192581 0.050151 64 6 0 20.354400 1.544754 0.457840 65 6 0 20.986433 -0.269910 -1.354284 66 6 0 20.787637 -2.067197 1.303480 67 6 0 19.378684 -2.702667 1.411326 68 6 0 18.507737 -2.569747 0.131597 69 8 0 19.084932 -2.684556 -0.973360 70 8 0 17.255623 -2.392391 0.311095 71 7 0 19.331297 4.301519 1.160677 72 6 0 19.677527 3.879017 -0.096663 73 6 0 19.479845 4.933030 -1.065500 74 6 0 19.002313 6.022079 -0.362455 75 6 0 18.928627 5.604965 1.033446 76 6 0 19.760571 4.810010 -2.536466 77 6 0 18.613405 7.372048 -0.871811 78 6 0 17.529834 7.371654 -1.959020 79 7 0 18.765906 4.785329 3.931233 80 6 0 18.454096 6.031913 3.441630 81 6 0 18.072109 6.922433 4.518044 82 6 0 18.151270 6.182008 5.678482 83 6 0 18.602914 4.851200 5.284873 84 6 0 17.727132 8.373162 4.330884 85 6 0 17.865638 6.584512 7.092155 86 6 0 16.453735 7.137478 7.336207 87 7 0 19.619118 2.107301 4.564028 88 6 0 19.347710 2.538554 5.835344 89 6 0 19.628405 1.487282 6.807037 90 6 0 20.072128 0.403766 6.100730 91 6 0 20.047273 0.812216 4.691265 92 6 0 19.429908 1.621150 8.287774 93 6 0 20.503771 -0.942836 6.603491 94 6 0 19.530609 -2.110562 6.291671 95 6 0 20.083552 -3.167988 5.263705 96 8 0 19.331745 -4.153353 5.084854 97 8 0 21.204574 -2.917563 4.733542 98 1 0 19.999292 2.462722 8.708352 99 1 0 18.374222 1.790123 8.543136 100 1 0 19.748414 0.713102 8.808534 101 1 0 18.478943 8.874278 3.706227 102 1 0 16.755666 8.510419 3.834072 103 1 0 17.686533 8.903796 5.286321 104 1 0 20.642060 4.185750 -2.721006 105 1 0 18.924383 4.344005 -3.077817 106 1 0 19.951614 5.787154 -2.989598 107 1 0 20.159596 -0.899649 -1.702869 108 1 0 21.150062 0.566745 -2.043696 109 1 0 21.883012 -0.902298 -1.388301 110 1 0 19.272580 -2.653775 7.209448 111 1 0 18.578764 -1.735136 5.896247 112 1 0 16.257479 8.037508 6.747394 113 1 0 15.719663 6.376983 7.048165 114 1 0 16.303174 7.378308 8.395630 115 1 0 17.846939 6.820214 -2.848311 116 1 0 16.631864 6.883271 -1.565111 117 1 0 17.267079 8.393594 -2.258375 118 1 0 19.508388 -3.771867 1.628819 119 1 0 18.850574 -2.289074 2.276051 120 1 0 21.453365 -1.228993 6.131624 121 1 0 20.680431 -0.869290 7.684901 122 1 0 21.271450 -2.477543 0.410720 123 1 0 21.359747 -2.367540 2.189510 124 1 0 18.698467 3.974969 7.224574 125 1 0 18.224720 7.429854 1.876950 126 1 0 20.355173 2.408462 -1.464339 127 1 0 20.685266 -1.044398 3.880696 128 1 0 17.989956 5.716683 7.741707 129 1 0 18.258364 7.992146 -0.045736 130 6 0 15.530610 -2.401936 3.593359 131 8 0 14.786443 -2.031946 4.506570 132 6 0 16.313591 -3.704100 3.644666 133 1 0 15.679002 -4.473242 4.098646 134 1 0 16.640003 -4.022548 2.650668 135 1 0 17.211232 -3.617865 4.274873 136 7 0 13.094863 -1.678504 1.511486 137 1 0 13.705649 -2.476313 1.625453 138 1 0 12.096875 -1.825556 1.470943 139 6 0 21.380777 11.973133 0.485414 140 8 0 21.264045 12.161842 1.688707 141 6 0 21.380178 13.119481 -0.517791 142 1 0 21.893417 13.976159 -0.074550 143 1 0 21.856731 12.857883 -1.467946 144 1 0 20.344798 13.418455 -0.720333 145 7 0 23.492365 9.606434 1.651850 146 1 0 24.218514 9.385923 2.337907 147 1 0 23.735427 10.125741 0.821303 148 6 0 21.889190 10.522527 5.901695 149 8 0 23.021172 10.700145 6.346939 150 6 0 21.156689 11.561846 5.072487 151 1 0 21.418567 11.458006 4.014238 152 1 0 20.067966 11.475866 5.156035 153 1 0 21.469225 12.555176 5.404032 154 7 0 26.060923 8.435626 5.729665 155 1 0 25.620940 8.085933 6.582167 156 1 0 26.510959 9.341845 5.778585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332293 0.0150010 0.0135903 Leave Link 202 at Tue Apr 1 16:22:17 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18771.8985293296 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 16:22:17 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75246 LenP2D= 218714. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1302 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 16:22:21 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 16:22:21 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000534 -0.000681 0.009181 Rot= 1.000000 -0.000005 -0.000111 -0.000019 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99014569370 Leave Link 401 at Tue Apr 1 16:22:31 2025, MaxMem= 4026531840 cpu: 188.6 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87644927389 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87644927389 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.835 Goal= None Shift= 0.000 GapD= 0.835 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.07D-05 MaxDP=1.04D-02 OVMax= 7.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.07D-05 CP: 1.00D+00 E= -5072.87998133290 Delta-E= -0.003532059018 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87998133290 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.751D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.749D-01 0.107D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.38D-03 DE=-3.53D-03 OVMax= 3.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.07D+00 E= -5072.87998379165 Delta-E= -0.000002458746 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87998379165 IErMin= 3 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-05 BMatP= 2.50D-05 IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 Coeff-Com: -0.551D-01 0.689D+00 0.366D+00 Coeff-En: 0.000D+00 0.479D+00 0.521D+00 Coeff: -0.238D-01 0.570D+00 0.454D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=9.56D-04 DE=-2.46D-06 OVMax= 4.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.09D+00 2.80D-01 E= -5072.88000577710 Delta-E= -0.000021985452 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88000577710 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 2.50D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.264D-01 0.299D+00 0.367D+00 0.360D+00 Coeff-En: 0.000D+00 0.000D+00 0.386D+00 0.614D+00 Coeff: -0.263D-01 0.299D+00 0.367D+00 0.361D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=4.86D-04 DE=-2.20D-05 OVMax= 2.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.09D+00 5.38D-01 4.18D-01 E= -5072.88002808006 Delta-E= -0.000022302956 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88002808006 IErMin= 5 ErrMin= 6.53D-05 ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 2.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.130D+00 0.249D+00 0.311D+00 0.323D+00 Coeff: -0.125D-01 0.130D+00 0.249D+00 0.311D+00 0.323D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=3.15D-04 DE=-2.23D-05 OVMax= 5.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.60D-07 CP: 1.00D+00 1.09D+00 5.35D-01 4.80D-01 5.18D-01 E= -5072.88003005154 Delta-E= -0.000001971486 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88003005154 IErMin= 6 ErrMin= 4.11D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-07 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-02 0.479D-01 0.139D+00 0.196D+00 0.293D+00 0.329D+00 Coeff: -0.517D-02 0.479D-01 0.139D+00 0.196D+00 0.293D+00 0.329D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.33D-07 MaxDP=1.56D-04 DE=-1.97D-06 OVMax= 3.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.98D-07 CP: 1.00D+00 1.09D+00 5.27D-01 5.23D-01 5.32D-01 CP: 5.14D-01 E= -5072.88003050193 Delta-E= -0.000000450385 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88003050193 IErMin= 7 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 7.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-03-0.698D-03 0.423D-01 0.729D-01 0.155D+00 0.289D+00 Coeff-Com: 0.442D+00 Coeff: -0.478D-03-0.698D-03 0.423D-01 0.729D-01 0.155D+00 0.289D+00 Coeff: 0.442D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=7.08D-05 DE=-4.50D-07 OVMax= 1.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.09D+00 5.39D-01 5.14D-01 5.86D-01 CP: 6.03D-01 6.18D-01 E= -5072.88003062628 Delta-E= -0.000000124346 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88003062628 IErMin= 8 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03-0.930D-02 0.316D-02 0.136D-01 0.501D-01 0.135D+00 Coeff-Com: 0.296D+00 0.511D+00 Coeff: 0.609D-03-0.930D-02 0.316D-02 0.136D-01 0.501D-01 0.135D+00 Coeff: 0.296D+00 0.511D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=4.15D-05 DE=-1.24D-07 OVMax= 7.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.09D+00 5.39D-01 5.21D-01 5.87D-01 CP: 6.43D-01 7.60D-01 9.55D-01 E= -5072.88003064909 Delta-E= -0.000000022810 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88003064909 IErMin= 9 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.516D-02-0.629D-02-0.637D-02-0.211D-02 0.199D-01 Coeff-Com: 0.787D-01 0.289D+00 0.632D+00 Coeff: 0.436D-03-0.516D-02-0.629D-02-0.637D-02-0.211D-02 0.199D-01 Coeff: 0.787D-01 0.289D+00 0.632D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=4.20D-05 DE=-2.28D-08 OVMax= 6.74D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.73D-08 CP: 1.00D+00 1.09D+00 5.39D-01 5.22D-01 6.00D-01 CP: 6.67D-01 8.31D-01 1.26D+00 1.16D+00 E= -5072.88003066157 Delta-E= -0.000000012486 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88003066157 IErMin=10 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-04 0.220D-02-0.752D-02-0.149D-01-0.374D-01-0.776D-01 Coeff-Com: -0.143D+00-0.119D+00 0.527D+00 0.871D+00 Coeff: -0.562D-04 0.220D-02-0.752D-02-0.149D-01-0.374D-01-0.776D-01 Coeff: -0.143D+00-0.119D+00 0.527D+00 0.871D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=6.29D-05 DE=-1.25D-08 OVMax= 1.02D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 1.00D+00 1.09D+00 5.40D-01 5.24D-01 6.09D-01 CP: 7.08D-01 9.57D-01 1.63D+00 1.86D+00 1.17D+00 E= -5072.88003067127 Delta-E= -0.000000009695 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88003067127 IErMin=11 ErrMin= 8.33D-07 ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.417D-02-0.300D-02-0.870D-02-0.283D-01-0.696D-01 Coeff-Com: -0.148D+00-0.224D+00 0.126D+00 0.671D+00 0.680D+00 Coeff: -0.246D-03 0.417D-02-0.300D-02-0.870D-02-0.283D-01-0.696D-01 Coeff: -0.148D+00-0.224D+00 0.126D+00 0.671D+00 0.680D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.09D-05 DE=-9.70D-09 OVMax= 6.59D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.09D+00 5.40D-01 5.26D-01 6.16D-01 CP: 7.32D-01 1.03D+00 1.91D+00 2.26D+00 1.67D+00 CP: 9.19D-01 E= -5072.88003067443 Delta-E= -0.000000003165 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88003067443 IErMin=12 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 6.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.216D-02-0.811D-04-0.191D-02-0.871D-02-0.253D-01 Coeff-Com: -0.586D-01-0.114D+00-0.539D-01 0.208D+00 0.448D+00 0.605D+00 Coeff: -0.145D-03 0.216D-02-0.811D-04-0.191D-02-0.871D-02-0.253D-01 Coeff: -0.586D-01-0.114D+00-0.539D-01 0.208D+00 0.448D+00 0.605D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=1.36D-05 DE=-3.17D-09 OVMax= 2.13D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.09D+00 5.40D-01 5.26D-01 6.19D-01 CP: 7.39D-01 1.06D+00 2.00D+00 2.42D+00 1.80D+00 CP: 1.18D+00 7.86D-01 E= -5072.88003067524 Delta-E= -0.000000000811 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88003067524 IErMin=13 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-04 0.635D-03 0.571D-03 0.505D-03-0.107D-03-0.300D-02 Coeff-Com: -0.963D-02-0.334D-01-0.683D-01 0.238D-02 0.176D+00 0.440D+00 Coeff-Com: 0.495D+00 Coeff: -0.507D-04 0.635D-03 0.571D-03 0.505D-03-0.107D-03-0.300D-02 Coeff: -0.963D-02-0.334D-01-0.683D-01 0.238D-02 0.176D+00 0.440D+00 Coeff: 0.495D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=4.73D-06 DE=-8.11D-10 OVMax= 7.71D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.38D-09 CP: 1.00D+00 1.09D+00 5.40D-01 5.26D-01 6.19D-01 CP: 7.42D-01 1.06D+00 2.02D+00 2.47D+00 1.86D+00 CP: 1.21D+00 1.03D+00 6.54D-01 E= -5072.88003067552 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88003067552 IErMin=14 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 5.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05-0.122D-03 0.436D-03 0.897D-03 0.233D-02 0.480D-02 Coeff-Com: 0.938D-02 0.714D-02-0.361D-01-0.577D-01 0.425D-02 0.165D+00 Coeff-Com: 0.393D+00 0.507D+00 Coeff: 0.171D-05-0.122D-03 0.436D-03 0.897D-03 0.233D-02 0.480D-02 Coeff: 0.938D-02 0.714D-02-0.361D-01-0.577D-01 0.425D-02 0.165D+00 Coeff: 0.393D+00 0.507D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=2.35D-06 DE=-2.80D-10 OVMax= 3.85D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.03D-09 CP: 1.00D+00 1.09D+00 5.40D-01 5.26D-01 6.20D-01 CP: 7.42D-01 1.07D+00 2.03D+00 2.49D+00 1.88D+00 CP: 1.27D+00 1.06D+00 9.33D-01 7.70D-01 E= -5072.88003067528 Delta-E= 0.000000000247 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88003067552 IErMin=15 ErrMin= 4.60D-08 ErrMax= 4.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.249D-03 0.171D-03 0.519D-03 0.170D-02 0.415D-02 Coeff-Com: 0.911D-02 0.134D-01-0.850D-02-0.409D-01-0.410D-01 0.597D-02 Coeff-Com: 0.149D+00 0.343D+00 0.564D+00 Coeff: 0.141D-04-0.249D-03 0.171D-03 0.519D-03 0.170D-02 0.415D-02 Coeff: 0.911D-02 0.134D-01-0.850D-02-0.409D-01-0.410D-01 0.597D-02 Coeff: 0.149D+00 0.343D+00 0.564D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=1.20D-06 DE= 2.47D-10 OVMax= 2.09D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.12D-09 CP: 1.00D+00 1.09D+00 5.40D-01 5.26D-01 6.20D-01 CP: 7.43D-01 1.07D+00 2.04D+00 2.49D+00 1.89D+00 CP: 1.29D+00 1.11D+00 9.93D-01 1.02D+00 1.08D+00 E= -5072.88003067478 Delta-E= 0.000000000498 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88003067552 IErMin=16 ErrMin= 3.87D-08 ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-05-0.102D-03-0.738D-04-0.553D-04 0.693D-04 0.582D-03 Coeff-Com: 0.171D-02 0.541D-02 0.101D-01-0.134D-02-0.282D-01-0.649D-01 Coeff-Com: -0.710D-01 0.635D-02 0.349D+00 0.792D+00 Coeff: 0.790D-05-0.102D-03-0.738D-04-0.553D-04 0.693D-04 0.582D-03 Coeff: 0.171D-02 0.541D-02 0.101D-01-0.134D-02-0.282D-01-0.649D-01 Coeff: -0.710D-01 0.635D-02 0.349D+00 0.792D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=1.16D-06 DE= 4.98D-10 OVMax= 1.99D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.31D-09 CP: 1.00D+00 1.09D+00 5.40D-01 5.26D-01 6.20D-01 CP: 7.43D-01 1.07D+00 2.04D+00 2.50D+00 1.89D+00 CP: 1.30D+00 1.16D+00 1.10D+00 1.18D+00 1.56D+00 CP: 1.31D+00 E= -5072.88003067602 Delta-E= -0.000000001244 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.88003067602 IErMin=17 ErrMin= 2.41D-08 ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-13 BMatP= 1.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.596D-04-0.139D-03-0.310D-03-0.841D-03-0.179D-02 Coeff-Com: -0.367D-02-0.337D-02 0.114D-01 0.208D-01 0.269D-02-0.484D-01 Coeff-Com: -0.129D+00-0.178D+00-0.566D-01 0.567D+00 0.821D+00 Coeff: -0.181D-05 0.596D-04-0.139D-03-0.310D-03-0.841D-03-0.179D-02 Coeff: -0.367D-02-0.337D-02 0.114D-01 0.208D-01 0.269D-02-0.484D-01 Coeff: -0.129D+00-0.178D+00-0.566D-01 0.567D+00 0.821D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=9.84D-07 DE=-1.24D-09 OVMax= 1.78D-06 SCF Done: E(RB3LYP) = -5072.88003068 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0158 KE= 4.994043541632D+03 PE=-4.952800568073D+04 EE= 2.068918357909D+04 Leave Link 502 at Tue Apr 1 16:29:05 2025, MaxMem= 4026531840 cpu: 7065.0 elap: 393.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 16:29:05 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75246 LenP2D= 218714. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 16:29:06 2025, MaxMem= 4026531840 cpu: 14.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 16:29:06 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 16:30:24 2025, MaxMem= 4026531840 cpu: 1415.2 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05922578D+01 4.87999233D-01-1.30487245D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000879715 0.000712429 -0.000172053 2 1 0.000029807 -0.000403272 -0.000280523 3 6 -0.000340248 0.000074099 -0.000033837 4 1 0.000069452 -0.000082896 -0.000048393 5 6 0.000109880 -0.000209632 0.000407640 6 1 -0.000078749 -0.000017069 -0.000053127 7 1 -0.000076610 0.000016486 -0.000025852 8 6 0.000130765 0.000097203 -0.000186582 9 1 0.000031119 0.000006604 0.000072907 10 1 0.000023671 0.000002036 -0.000014115 11 16 -0.000284355 0.000349540 0.000032880 12 6 -0.000018386 -0.000088851 0.000024711 13 1 0.000003581 0.000012765 0.000027259 14 1 -0.000031808 -0.000019194 -0.000018130 15 1 0.000005063 0.000008269 0.000022220 16 6 -0.000159841 -0.000110336 -0.000192392 17 8 -0.000139311 -0.000015295 -0.000029261 18 7 -0.000065484 0.000275543 -0.000036355 19 1 0.000111894 0.000011071 0.000019333 20 6 -0.000087844 -0.000288375 0.000105860 21 1 0.000007344 0.000104152 -0.000016710 22 6 0.000012440 0.000251078 -0.000115412 23 1 -0.000005890 0.000000297 0.000035321 24 1 0.000069784 -0.000021088 -0.000009363 25 16 -0.000422737 -0.000439039 0.000333862 26 6 -0.000258489 -0.000086035 0.000057601 27 8 0.000153523 -0.000138057 0.000028701 28 7 -0.000195623 0.000335968 0.000588648 29 1 0.000257926 -0.000119845 -0.000427854 30 6 -0.000125373 -0.000273465 -0.000153848 31 1 0.000021260 0.000094465 -0.000038862 32 6 0.000106114 0.000220745 -0.000054802 33 1 -0.000010694 -0.000020347 -0.000004018 34 1 -0.000017176 -0.000048437 0.000010705 35 16 -0.000267429 -0.000189043 -0.000082480 36 6 0.000174951 0.000070931 0.000169214 37 8 -0.000046859 -0.000012661 -0.000061251 38 7 -0.000057906 -0.000274549 -0.000024424 39 1 -0.000024040 0.000164449 -0.000038932 40 6 -0.000058249 0.000063797 0.000025723 41 1 0.000008816 -0.000027259 -0.000035924 42 6 -0.000074255 -0.000154370 0.000096876 43 1 0.000049516 0.000051959 -0.000082940 44 1 0.000033795 0.000016452 -0.000004942 45 6 -0.000022208 0.000080938 -0.000147299 46 7 -0.000040649 0.000094038 0.000019427 47 1 0.000007059 -0.000020859 -0.000013936 48 6 0.000018814 0.000012668 0.000215135 49 1 0.000021080 -0.000007271 -0.000056977 50 7 0.000009002 -0.000127019 -0.000210796 51 6 -0.000007664 -0.000029590 0.000032220 52 1 -0.000043557 0.000004690 -0.000007191 53 6 -0.000100006 0.000084179 0.000060521 54 8 0.000035009 -0.000032751 -0.000004478 55 26 0.000269944 -0.000490283 0.000368274 56 6 0.000130566 0.000044025 0.000144936 57 6 0.000024666 -0.000023866 -0.000161306 58 6 0.000244323 -0.000001415 -0.000273041 59 6 0.000054314 -0.000043020 -0.000091076 60 7 0.000160744 0.000079424 -0.000201978 61 6 0.000138148 -0.000074572 0.000013197 62 6 -0.000238633 -0.000160256 -0.000183318 63 6 -0.000315131 0.000303270 -0.000028439 64 6 0.000078226 0.000132777 0.000307637 65 6 0.000847749 -0.000446879 0.000433794 66 6 -0.000294502 -0.000079016 0.000048000 67 6 0.000048703 -0.000143913 -0.000033620 68 6 0.000290592 0.000341022 0.000010246 69 8 -0.000088459 0.000002259 -0.000063026 70 8 -0.000124636 -0.000022113 0.000087654 71 7 0.000191278 -0.000361556 -0.000463517 72 6 0.000174892 0.000094682 0.000464124 73 6 -0.000074224 0.000366845 -0.000153000 74 6 -0.000061959 -0.000668657 -0.000009050 75 6 -0.000382207 0.000324885 0.000266610 76 6 -0.000032327 -0.000053812 0.000010240 77 6 0.000643622 0.000912059 -0.000474644 78 6 -0.000075944 -0.000128008 0.000108454 79 7 -0.000192145 0.000140639 -0.000506549 80 6 -0.000286127 -0.000266631 0.000467801 81 6 0.000293998 0.000160508 -0.000221996 82 6 -0.000237306 -0.000233550 -0.000196764 83 6 0.000129862 0.000188546 0.000433318 84 6 -0.000077191 -0.000112109 0.000193689 85 6 0.000476161 0.000381309 0.000358483 86 6 -0.000122199 -0.000134288 0.000038339 87 7 0.000211004 0.000427673 -0.000031764 88 6 -0.000162255 -0.000120431 -0.000021241 89 6 -0.000060988 -0.000069086 0.000034601 90 6 -0.000031350 0.000019062 0.000013510 91 6 -0.000157613 -0.000393178 -0.000109779 92 6 -0.000023020 -0.000003319 -0.000013765 93 6 0.000007082 0.000069393 -0.000046074 94 6 0.000098076 -0.000023308 -0.000712033 95 6 -0.000037915 -0.000024498 0.000942164 96 8 -0.000022109 -0.000171368 -0.000468217 97 8 -0.000013402 0.000283464 -0.000361808 98 1 0.000002344 0.000002008 -0.000005694 99 1 0.000002828 0.000001056 0.000009086 100 1 0.000000575 0.000022440 -0.000000503 101 1 -0.000001594 0.000095269 -0.000044525 102 1 0.000036802 -0.000032220 -0.000062813 103 1 0.000005553 -0.000004434 -0.000043298 104 1 -0.000000863 0.000010007 -0.000009079 105 1 -0.000014227 -0.000002941 0.000023942 106 1 0.000005287 -0.000024217 -0.000008203 107 1 -0.000309690 0.000066336 -0.000142941 108 1 -0.000491254 -0.000077080 -0.000228392 109 1 0.000118180 0.000225825 -0.000046750 110 1 0.000025618 0.000051032 0.000182149 111 1 -0.000046925 0.000101897 0.000137985 112 1 -0.000002674 0.000020942 -0.000029518 113 1 0.000006515 0.000022279 -0.000026748 114 1 -0.000002120 0.000009342 -0.000012660 115 1 0.000002801 -0.000005593 -0.000009366 116 1 0.000027588 0.000003194 0.000011439 117 1 -0.000011483 -0.000003078 -0.000037315 118 1 -0.000034083 0.000071657 0.000143032 119 1 0.000004924 -0.000059953 -0.000033189 120 1 0.000009088 -0.000038935 0.000085523 121 1 -0.000012130 -0.000063843 0.000005698 122 1 0.000041624 -0.000015210 0.000085262 123 1 0.000075929 0.000021573 -0.000002577 124 1 -0.000000220 -0.000002747 0.000001000 125 1 -0.000092894 -0.000015172 -0.000008792 126 1 0.000067820 0.000006126 0.000010818 127 1 -0.000066558 0.000039723 -0.000004996 128 1 0.000064662 -0.000006989 0.000002886 129 1 -0.000088716 -0.000078301 0.000054222 130 6 -0.000561555 -0.000647013 0.000292012 131 8 0.000127057 0.000119949 -0.000082026 132 6 0.000156637 0.000321062 0.001161338 133 1 -0.000271512 -0.000048922 -0.000410815 134 1 -0.000046388 -0.000143307 -0.000278695 135 1 0.000250448 0.000172427 -0.000226226 136 7 -0.000034223 0.000122274 0.000365733 137 1 0.000112064 -0.000008611 -0.000154747 138 1 0.000029835 0.000034736 -0.000117276 139 6 0.000029632 -0.000142895 -0.000285104 140 8 0.000021407 0.000011628 0.000045856 141 6 0.000008226 0.000090694 0.000112862 142 1 -0.000002040 -0.000015312 -0.000019697 143 1 0.000000843 -0.000014963 -0.000014406 144 1 -0.000008765 -0.000048801 -0.000016565 145 7 0.000173505 0.000066586 -0.000195841 146 1 0.000114216 0.000015452 0.000142346 147 1 -0.000070483 0.000025037 -0.000014771 148 6 -0.000389528 -0.000063192 0.000174397 149 8 0.000153506 -0.000113466 -0.000034586 150 6 0.000204460 0.000001568 -0.000323136 151 1 -0.000120087 0.000049870 0.000138221 152 1 -0.000024050 -0.000041716 0.000150009 153 1 0.000042478 -0.000063648 -0.000010558 154 7 0.000245855 -0.000033035 -0.000068428 155 1 -0.000139092 -0.000038911 0.000081211 156 1 -0.000047400 0.000069561 -0.000029561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161338 RMS 0.000201950 Leave Link 716 at Tue Apr 1 16:30:25 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523523 RMS 0.000153127 Search for a local minimum. Step number 36 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15313D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 DE= -1.01D-04 DEPred=-5.87D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.9027D+00 8.3755D-01 Trust test= 1.72D+00 RLast= 2.79D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 ITU= -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00017 0.00073 0.00186 0.00231 0.00252 Eigenvalues --- 0.00259 0.00268 0.00270 0.00297 0.00306 Eigenvalues --- 0.00318 0.00338 0.00375 0.00388 0.00442 Eigenvalues --- 0.00457 0.00503 0.00542 0.00573 0.00614 Eigenvalues --- 0.00682 0.00745 0.00760 0.00770 0.00782 Eigenvalues --- 0.00799 0.00847 0.00920 0.00956 0.00993 Eigenvalues --- 0.01066 0.01081 0.01106 0.01155 0.01185 Eigenvalues --- 0.01238 0.01289 0.01313 0.01330 0.01344 Eigenvalues --- 0.01379 0.01392 0.01396 0.01424 0.01453 Eigenvalues --- 0.01471 0.01493 0.01520 0.01544 0.01566 Eigenvalues --- 0.01587 0.01608 0.01623 0.01641 0.01682 Eigenvalues --- 0.01706 0.01746 0.01794 0.01831 0.01905 Eigenvalues --- 0.01920 0.01939 0.01955 0.01964 0.01976 Eigenvalues --- 0.01993 0.02010 0.02023 0.02040 0.02069 Eigenvalues --- 0.02082 0.02119 0.02137 0.02148 0.02159 Eigenvalues --- 0.02180 0.02213 0.02252 0.02263 0.02301 Eigenvalues --- 0.02360 0.02416 0.02453 0.02495 0.02594 Eigenvalues --- 0.02631 0.02723 0.02840 0.02974 0.03059 Eigenvalues --- 0.03312 0.03327 0.03482 0.03551 0.03683 Eigenvalues --- 0.03904 0.03935 0.04135 0.04236 0.04267 Eigenvalues --- 0.04356 0.04371 0.04501 0.04621 0.04708 Eigenvalues --- 0.04761 0.04829 0.04960 0.04979 0.05068 Eigenvalues --- 0.05094 0.05145 0.05178 0.05333 0.05341 Eigenvalues --- 0.05351 0.05355 0.05396 0.05471 0.05584 Eigenvalues --- 0.05638 0.05673 0.05674 0.05689 0.05793 Eigenvalues --- 0.05831 0.05921 0.05976 0.06180 0.06249 Eigenvalues --- 0.06382 0.06463 0.06724 0.06790 0.06857 Eigenvalues --- 0.06937 0.06948 0.06989 0.07016 0.07026 Eigenvalues --- 0.07044 0.07068 0.07076 0.07184 0.07186 Eigenvalues --- 0.07222 0.07260 0.07379 0.07386 0.07409 Eigenvalues --- 0.07499 0.07525 0.07550 0.07947 0.08022 Eigenvalues --- 0.08344 0.08694 0.08998 0.09078 0.09451 Eigenvalues --- 0.09602 0.09687 0.09776 0.09821 0.09906 Eigenvalues --- 0.10215 0.10765 0.11196 0.11530 0.11652 Eigenvalues --- 0.11869 0.12187 0.12577 0.12914 0.13055 Eigenvalues --- 0.13138 0.13345 0.13370 0.13504 0.13639 Eigenvalues --- 0.13675 0.14100 0.14361 0.14830 0.15242 Eigenvalues --- 0.15284 0.15484 0.15774 0.15823 0.15852 Eigenvalues --- 0.15908 0.15940 0.15972 0.15987 0.15992 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16014 0.16020 0.16024 0.16037 0.16053 Eigenvalues --- 0.16063 0.16097 0.16108 0.16202 0.16247 Eigenvalues --- 0.16376 0.16449 0.16805 0.17243 0.17490 Eigenvalues --- 0.17604 0.17800 0.18029 0.18408 0.18749 Eigenvalues --- 0.18887 0.19136 0.19382 0.19407 0.19848 Eigenvalues --- 0.19891 0.20013 0.20440 0.20792 0.21152 Eigenvalues --- 0.21366 0.21787 0.22203 0.22408 0.22516 Eigenvalues --- 0.22621 0.22851 0.22902 0.22932 0.22978 Eigenvalues --- 0.23506 0.23558 0.23655 0.23717 0.23748 Eigenvalues --- 0.23803 0.23815 0.23907 0.23969 0.24193 Eigenvalues --- 0.24245 0.24419 0.24543 0.24689 0.24807 Eigenvalues --- 0.24810 0.24841 0.24866 0.24902 0.24922 Eigenvalues --- 0.24932 0.24946 0.24955 0.24963 0.24981 Eigenvalues --- 0.24981 0.24988 0.24991 0.25000 0.25004 Eigenvalues --- 0.25019 0.25047 0.25050 0.25299 0.25486 Eigenvalues --- 0.25667 0.26040 0.26680 0.26970 0.27189 Eigenvalues --- 0.27448 0.27882 0.28069 0.28198 0.28333 Eigenvalues --- 0.28379 0.28605 0.28661 0.28721 0.28770 Eigenvalues --- 0.29449 0.29501 0.29643 0.30081 0.30579 Eigenvalues --- 0.30820 0.30996 0.31076 0.31402 0.31663 Eigenvalues --- 0.31767 0.32025 0.32234 0.32427 0.32474 Eigenvalues --- 0.32526 0.32618 0.32663 0.33348 0.33702 Eigenvalues --- 0.33851 0.33867 0.33888 0.33897 0.33927 Eigenvalues --- 0.33948 0.33951 0.33957 0.33962 0.33968 Eigenvalues --- 0.33978 0.33985 0.33997 0.34072 0.34123 Eigenvalues --- 0.34142 0.34172 0.34173 0.34184 0.34211 Eigenvalues --- 0.34225 0.34239 0.34248 0.34264 0.34271 Eigenvalues --- 0.34309 0.34327 0.34334 0.34339 0.34353 Eigenvalues --- 0.34364 0.34371 0.34373 0.34382 0.34415 Eigenvalues --- 0.34420 0.34426 0.34429 0.34441 0.34450 Eigenvalues --- 0.34457 0.34485 0.34511 0.34526 0.34536 Eigenvalues --- 0.34567 0.34577 0.34608 0.34637 0.34654 Eigenvalues --- 0.34665 0.34673 0.34680 0.34740 0.34755 Eigenvalues --- 0.35002 0.35308 0.35465 0.35548 0.35588 Eigenvalues --- 0.35624 0.36133 0.36218 0.36323 0.36553 Eigenvalues --- 0.37331 0.37415 0.37733 0.37856 0.38016 Eigenvalues --- 0.38831 0.38926 0.39382 0.39829 0.40548 Eigenvalues --- 0.41251 0.41694 0.41847 0.42482 0.43605 Eigenvalues --- 0.43975 0.44329 0.44674 0.45016 0.45244 Eigenvalues --- 0.45373 0.45476 0.45647 0.45939 0.45997 Eigenvalues --- 0.46048 0.46104 0.46159 0.46835 0.47622 Eigenvalues --- 0.48315 0.48419 0.48574 0.48823 0.49023 Eigenvalues --- 0.49147 0.49411 0.50044 0.51136 0.51326 Eigenvalues --- 0.52041 0.52131 0.52447 0.52612 0.53110 Eigenvalues --- 0.54053 0.54498 0.57527 0.58532 0.63500 Eigenvalues --- 0.67886 0.71372 0.77235 0.82439 0.82915 Eigenvalues --- 0.85056 0.88454 0.89711 0.90919 0.91256 Eigenvalues --- 0.91724 0.92377 0.93025 1.34650 1.53910 Eigenvalues --- 4.76955 26.25117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.47437528D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.01D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1795200565D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.52D-07 Info= 0 Equed=N FErr= 4.74D-10 BErr= 4.81D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.89D-07 Info= 0 Equed=N FErr= 3.66D-10 BErr= 5.09D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.13D-06 Info= 0 Equed=N FErr= 3.33D-10 BErr= 1.03D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.86D-06 Info= 0 Equed=N FErr= 6.88D-11 BErr= 5.98D-17 Old DIIS coefficients: 2.58280 1.10306 -2.76908 -0.89648 -0.67222 Old DIIS coefficients: 3.47127 -1.81936 0.00000 0.00000 0.00000 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.05578 0.87798 -2.00000 -0.71355 -0.53505 RFO-DIIS coefs: 2.76296 -1.44812 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04881284 RMS(Int)= 0.00393130 Iteration 2 RMS(Cart)= 0.00515277 RMS(Int)= 0.00014380 Iteration 3 RMS(Cart)= 0.00012344 RMS(Int)= 0.00009280 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009280 ITry= 1 IFail=0 DXMaxC= 5.53D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98031 0.00034 -0.00002 0.00049 0.00047 1.98078 R2 2.74523 0.00017 0.00060 0.00068 0.00128 2.74650 R3 2.58396 0.00054 0.00128 0.00153 0.00280 2.58677 R4 2.07202 -0.00008 0.00087 -0.00069 0.00017 2.07220 R5 2.91742 -0.00025 0.00138 -0.00043 0.00095 2.91838 R6 2.91490 0.00021 -0.00011 0.00112 0.00101 2.91590 R7 2.07396 0.00004 0.00001 0.00002 0.00003 2.07399 R8 2.06873 0.00007 -0.00054 0.00047 -0.00007 2.06866 R9 2.89052 -0.00003 -0.00008 0.00033 0.00024 2.89077 R10 2.06166 0.00004 0.00038 0.00007 0.00045 2.06211 R11 2.06664 0.00002 -0.00020 0.00007 -0.00012 2.06651 R12 3.48599 -0.00000 -0.00141 0.00008 -0.00134 3.48465 R13 3.44938 -0.00006 -0.00014 -0.00000 -0.00014 3.44923 R14 4.69248 -0.00002 0.00872 0.00102 0.00974 4.70222 R15 2.06592 -0.00001 0.00005 -0.00007 -0.00002 2.06590 R16 2.06332 -0.00003 0.00013 -0.00001 0.00012 2.06344 R17 2.06724 -0.00002 0.00006 -0.00009 -0.00003 2.06721 R18 2.32147 0.00007 0.00177 -0.00021 0.00156 2.32302 R19 2.57938 -0.00020 -0.00696 0.00141 -0.00555 2.57382 R20 1.91931 -0.00004 0.00091 -0.00011 0.00081 1.92012 R21 2.76349 0.00026 0.00188 0.00063 0.00251 2.76600 R22 2.59916 -0.00018 0.00143 -0.00004 0.00139 2.60055 R23 2.06893 -0.00001 0.00034 -0.00017 0.00017 2.06910 R24 2.91684 -0.00016 -0.00028 -0.00015 -0.00043 2.91642 R25 2.90616 0.00010 -0.00097 0.00019 -0.00077 2.90539 R26 2.06940 -0.00002 -0.00004 -0.00004 -0.00008 2.06932 R27 2.06729 -0.00000 -0.00029 0.00010 -0.00019 2.06709 R28 3.46271 -0.00000 -0.00037 -0.00014 -0.00051 3.46220 R29 3.60366 -0.00040 0.00526 -0.00315 0.00210 3.60577 R30 2.33217 0.00004 -0.00077 0.00005 -0.00073 2.33145 R31 2.54715 0.00025 0.00190 -0.00009 0.00181 2.54896 R32 1.91352 -0.00014 -0.00043 -0.00047 -0.00090 1.91262 R33 2.74472 -0.00015 -0.00222 0.00018 -0.00204 2.74268 R34 2.58681 -0.00028 0.00030 -0.00034 -0.00003 2.58678 R35 2.07118 0.00001 -0.00037 0.00004 -0.00033 2.07085 R36 2.91166 -0.00025 0.00141 -0.00093 0.00048 2.91214 R37 2.90857 0.00002 0.00007 0.00077 0.00084 2.90940 R38 2.06783 0.00001 0.00045 0.00009 0.00054 2.06837 R39 2.06546 0.00003 -0.00005 0.00002 -0.00003 2.06543 R40 3.48071 -0.00005 -0.00120 0.00014 -0.00106 3.47964 R41 3.58137 -0.00040 -0.00139 -0.00203 -0.00341 3.57796 R42 2.33796 -0.00007 0.00074 -0.00013 0.00061 2.33856 R43 2.56035 0.00011 -0.00063 0.00005 -0.00059 2.55977 R44 1.93193 0.00011 0.00023 -0.00020 0.00003 1.93196 R45 2.75804 -0.00002 0.00028 -0.00001 0.00026 2.75830 R46 2.06810 -0.00000 -0.00008 0.00008 -0.00001 2.06809 R47 2.91263 0.00008 0.00001 0.00012 0.00012 2.91275 R48 2.92036 0.00003 -0.00038 0.00052 0.00014 2.92050 R49 2.06202 0.00008 0.00006 0.00003 0.00009 2.06211 R50 2.07556 0.00003 0.00019 0.00006 0.00025 2.07582 R51 2.82750 -0.00006 -0.00035 0.00006 -0.00029 2.82721 R52 2.62427 -0.00003 -0.00053 -0.00014 -0.00068 2.62360 R53 2.59426 -0.00002 0.00018 0.00024 0.00043 2.59469 R54 1.90664 0.00001 -0.00001 0.00004 0.00003 1.90666 R55 2.57220 -0.00003 0.00069 -0.00025 0.00042 2.57263 R56 2.04007 -0.00000 -0.00005 -0.00004 -0.00009 2.03999 R57 2.49376 0.00000 0.00025 0.00010 0.00035 2.49411 R58 2.60593 0.00001 -0.00104 0.00034 -0.00070 2.60523 R59 3.85390 -0.00010 -0.00154 -0.00007 -0.00161 3.85228 R60 2.03879 0.00003 -0.00005 0.00003 -0.00002 2.03877 R61 2.33203 -0.00001 0.00030 -0.00007 0.00023 2.33226 R62 2.56795 0.00001 -0.00147 0.00013 -0.00134 2.56661 R63 3.81882 -0.00006 0.00232 -0.00005 0.00225 3.82107 R64 3.85660 0.00010 0.00135 0.00042 0.00176 3.85836 R65 3.85130 0.00000 0.00118 0.00039 0.00157 3.85287 R66 3.81498 -0.00020 -0.00148 -0.00118 -0.00267 3.81231 R67 2.63883 -0.00024 0.00103 -0.00036 0.00068 2.63951 R68 2.63427 -0.00032 -0.00054 -0.00056 -0.00109 2.63318 R69 2.06183 -0.00006 0.00002 -0.00026 -0.00024 2.06159 R70 2.62077 -0.00002 -0.00046 0.00033 -0.00012 2.62065 R71 2.64525 0.00001 0.00042 -0.00010 0.00033 2.64558 R72 2.04919 0.00000 -0.00014 -0.00007 -0.00020 2.04899 R73 2.64144 0.00000 -0.00048 0.00006 -0.00041 2.64103 R74 2.63562 0.00035 0.00128 0.00018 0.00147 2.63709 R75 2.05086 0.00001 0.00015 -0.00003 0.00012 2.05098 R76 2.64433 0.00009 -0.00018 0.00015 -0.00002 2.64431 R77 2.62364 -0.00002 0.00010 -0.00012 -0.00001 2.62363 R78 2.05014 0.00000 0.00018 -0.00007 0.00010 2.05024 R79 2.59002 -0.00010 -0.00005 -0.00007 -0.00012 2.58989 R80 2.59868 -0.00014 0.00026 -0.00006 0.00019 2.59887 R81 2.76620 -0.00028 -0.00254 -0.00074 -0.00328 2.76293 R82 2.58530 -0.00002 0.00088 0.00001 0.00090 2.58620 R83 2.84103 -0.00010 0.00010 0.00084 0.00094 2.84197 R84 2.76032 0.00007 0.00037 0.00064 0.00101 2.76133 R85 2.83678 0.00009 0.00165 0.00051 0.00216 2.83894 R86 2.07159 0.00024 0.00189 0.00172 0.00361 2.07520 R87 2.07186 0.00001 -0.00177 -0.00049 -0.00227 2.06960 R88 2.07433 -0.00003 0.00303 0.00127 0.00430 2.07864 R89 2.92792 -0.00016 -0.00145 -0.00020 -0.00164 2.92627 R90 2.06964 -0.00005 0.00003 -0.00013 -0.00010 2.06954 R91 2.07230 0.00003 0.00038 0.00009 0.00047 2.07277 R92 2.93603 -0.00004 0.00291 -0.00070 0.00221 2.93824 R93 2.07639 -0.00005 -0.00033 -0.00001 -0.00034 2.07605 R94 2.06811 -0.00005 -0.00048 0.00012 -0.00036 2.06776 R95 2.36576 0.00001 0.00133 0.00027 0.00160 2.36736 R96 2.41372 0.00013 -0.00204 -0.00014 -0.00218 2.41154 R97 2.59057 -0.00023 0.00008 -0.00047 -0.00039 2.59018 R98 2.58920 0.00027 -0.00052 0.00042 -0.00010 2.58910 R99 2.73107 0.00009 -0.00092 0.00072 -0.00020 2.73088 R100 2.61052 -0.00022 0.00054 -0.00043 0.00012 2.61063 R101 2.83942 -0.00002 0.00046 -0.00013 0.00033 2.83976 R102 2.75664 0.00022 0.00029 0.00029 0.00058 2.75721 R103 2.82393 0.00031 -0.00069 0.00130 0.00061 2.82454 R104 2.07076 -0.00001 0.00017 0.00004 0.00021 2.07097 R105 2.07821 0.00000 0.00008 -0.00008 0.00000 2.07821 R106 2.06719 -0.00002 -0.00028 -0.00011 -0.00040 2.06679 R107 2.90068 -0.00001 -0.00074 0.00018 -0.00056 2.90012 R108 2.06402 0.00003 0.00004 0.00008 0.00012 2.06414 R109 2.06619 0.00001 0.00002 -0.00000 0.00002 2.06621 R110 2.07012 -0.00002 -0.00012 0.00002 -0.00010 2.07002 R111 2.07269 0.00001 0.00003 -0.00000 0.00003 2.07271 R112 2.59857 -0.00019 -0.00024 -0.00039 -0.00062 2.59795 R113 2.57949 0.00033 -0.00007 0.00052 0.00046 2.57995 R114 2.73691 0.00002 -0.00106 0.00013 -0.00092 2.73599 R115 2.60557 0.00018 0.00076 0.00004 0.00080 2.60637 R116 2.84003 -0.00005 0.00046 -0.00023 0.00023 2.84026 R117 2.75794 -0.00014 -0.00049 -0.00009 -0.00058 2.75736 R118 2.82959 0.00024 0.00058 0.00058 0.00116 2.83075 R119 2.07572 0.00007 0.00035 0.00019 0.00054 2.07626 R120 2.07819 -0.00001 -0.00003 -0.00004 -0.00007 2.07812 R121 2.06671 -0.00004 0.00028 -0.00011 0.00017 2.06687 R122 2.90231 0.00008 0.00054 0.00016 0.00070 2.90302 R123 2.06188 0.00001 0.00001 0.00003 0.00004 2.06192 R124 2.06601 0.00003 0.00002 0.00012 0.00014 2.06615 R125 2.07025 -0.00001 -0.00003 -0.00006 -0.00009 2.07016 R126 2.07272 -0.00001 0.00010 -0.00009 0.00001 2.07273 R127 2.58823 -0.00005 -0.00040 0.00021 -0.00020 2.58803 R128 2.58882 -0.00007 0.00069 -0.00005 0.00065 2.58947 R129 2.75677 0.00023 -0.00047 0.00038 -0.00010 2.75667 R130 2.58400 0.00005 -0.00035 0.00003 -0.00031 2.58369 R131 2.83453 -0.00001 0.00035 -0.00017 0.00018 2.83471 R132 2.77348 -0.00044 0.00041 -0.00034 0.00008 2.77356 R133 2.83611 -0.00024 -0.00039 -0.00025 -0.00064 2.83548 R134 2.07812 0.00000 -0.00002 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-0.00016 -0.00062 -3.13261 D401 -0.00606 -0.00003 -0.00220 0.00057 -0.00163 -0.00769 D402 3.13755 0.00001 0.00904 -0.00202 0.00707 -3.13857 D403 3.12136 -0.00002 0.00063 0.00074 0.00135 3.12271 D404 -0.01822 0.00002 0.01187 -0.00185 0.01006 -0.00817 D405 -1.00085 0.00001 0.00513 0.00024 0.00538 -0.99547 D406 1.09395 0.00000 0.00520 0.00025 0.00545 1.09939 D407 -3.10150 0.00001 0.00569 0.00031 0.00600 -3.09550 D408 2.15723 -0.00000 0.00186 0.00004 0.00191 2.15914 D409 -2.03116 -0.00001 0.00193 0.00004 0.00198 -2.02918 D410 0.05657 0.00000 0.00241 0.00011 0.00253 0.05911 D411 -3.10865 0.00009 0.00023 0.00024 0.00047 -3.10818 D412 0.01443 0.00002 0.00162 -0.00100 0.00063 0.01506 D413 0.03104 0.00006 -0.01047 0.00270 -0.00773 0.02331 D414 -3.12907 -0.00002 -0.00908 0.00146 -0.00757 -3.13664 D415 1.90007 0.00022 0.01628 0.00568 0.02196 1.92203 D416 -2.31669 -0.00004 0.01341 0.00597 0.01938 -2.29731 D417 -0.27072 0.00006 0.01405 0.00660 0.02065 -0.25007 D418 -1.23916 0.00027 0.02954 0.00263 0.03217 -1.20698 D419 0.82727 0.00001 0.02667 0.00292 0.02959 0.85687 D420 2.87324 0.00011 0.02732 0.00355 0.03087 2.90410 D421 1.95328 -0.00033 0.03517 0.00595 0.04114 1.99442 D422 -2.21223 -0.00021 0.04011 0.00883 0.04894 -2.16328 D423 -0.17447 -0.00025 0.04351 0.00641 0.04992 -0.12455 D424 -0.15855 -0.00010 0.03770 0.00578 0.04349 -0.11506 D425 1.95912 0.00001 0.04264 0.00866 0.05130 2.01042 D426 -2.28631 -0.00002 0.04604 0.00624 0.05227 -2.23404 D427 -2.17758 -0.00011 0.03712 0.00615 0.04328 -2.13430 D428 -0.05990 0.00001 0.04206 0.00903 0.05108 -0.00883 D429 1.97785 -0.00003 0.04545 0.00661 0.05205 2.02991 D430 3.06208 0.00020 -0.03638 -0.00011 -0.03649 3.02558 D431 -0.08205 -0.00030 -0.05974 0.00147 -0.05827 -0.14032 D432 0.91233 0.00029 -0.04360 -0.00068 -0.04428 0.86804 D433 -2.23179 -0.00020 -0.06696 0.00089 -0.06606 -2.29786 D434 -1.05911 0.00011 -0.04363 -0.00168 -0.04532 -1.10444 D435 2.07995 -0.00038 -0.06699 -0.00010 -0.06710 2.01285 D436 -2.42236 0.00018 -0.03155 0.00115 -0.03041 -2.45276 D437 -0.29747 -0.00017 -0.02851 -0.00408 -0.03259 -0.33007 D438 1.80769 -0.00026 -0.03408 -0.00312 -0.03719 1.77050 D439 0.68541 0.00033 -0.03570 0.01180 -0.02391 0.66150 D440 2.81029 -0.00002 -0.03266 0.00657 -0.02610 2.78420 D441 -1.36773 -0.00010 -0.03823 0.00753 -0.03069 -1.39842 D442 -2.50208 -0.00000 -0.05380 -0.01977 -0.07357 -2.57565 D443 -0.37298 0.00001 -0.05402 -0.01989 -0.07391 -0.44689 D444 1.73377 -0.00003 -0.05712 -0.02159 -0.07871 1.65506 D445 0.63259 0.00000 -0.05483 -0.01966 -0.07450 0.55810 D446 2.76169 0.00001 -0.05504 -0.01979 -0.07483 2.68686 D447 -1.41474 -0.00003 -0.05815 -0.02148 -0.07964 -1.49438 D448 -1.60114 0.00010 -0.06123 -0.01530 -0.07653 -1.67767 D449 0.49949 0.00014 -0.06170 -0.01341 -0.07510 0.42440 D450 2.61690 0.00005 -0.06119 -0.01435 -0.07554 2.54137 D451 1.51320 0.00002 -0.06014 -0.01209 -0.07224 1.44096 D452 -2.66935 0.00006 -0.06062 -0.01020 -0.07081 -2.74016 D453 -0.55194 -0.00003 -0.06010 -0.01113 -0.07125 -0.62319 Item Value Threshold Converged? Maximum Force 0.001524 0.002500 YES RMS Force 0.000153 0.001667 YES Maximum Displacement 0.553135 0.010000 NO RMS Displacement 0.050832 0.006667 NO Predicted change in Energy=-2.385530D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 16:30:25 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.701045 -1.706425 2.495979 2 1 0 16.367709 -2.028975 1.754216 3 6 0 15.043901 -0.421445 2.324738 4 1 0 15.098363 0.149884 3.259116 5 6 0 15.700412 0.369896 1.172455 6 1 0 15.837902 -0.314529 0.325588 7 1 0 15.012145 1.161532 0.859501 8 6 0 17.083995 0.945584 1.479616 9 1 0 17.732731 0.173942 1.897319 10 1 0 17.556017 1.300743 0.559338 11 16 0 17.138291 2.329576 2.696970 12 6 0 16.121532 3.567425 1.822047 13 1 0 15.074757 3.252755 1.802300 14 1 0 16.214537 4.501249 2.380276 15 1 0 16.494379 3.723131 0.805485 16 6 0 13.534458 -0.533004 2.024609 17 8 0 12.778437 0.430408 2.131499 18 7 0 21.602111 10.726338 -0.081577 19 1 0 21.379639 10.632038 -1.068509 20 6 0 21.262676 9.544251 0.712078 21 1 0 20.275754 9.658160 1.172359 22 6 0 21.281335 8.298483 -0.198686 23 1 0 22.282719 8.176062 -0.624534 24 1 0 21.056736 7.404867 0.390832 25 16 0 20.101399 8.358555 -1.598973 26 6 0 22.236513 9.293189 1.875007 27 8 0 21.820185 8.733992 2.892899 28 7 0 21.187162 9.329595 6.086423 29 1 0 20.217074 9.236931 5.813082 30 6 0 21.700656 8.352083 7.028361 31 1 0 21.939330 8.841275 7.979472 32 6 0 20.679286 7.220235 7.253129 33 1 0 20.513899 6.672303 6.320164 34 1 0 21.088873 6.528572 7.993699 35 16 0 19.048452 7.870263 7.808473 36 6 0 23.031031 7.730421 6.565791 37 8 0 23.881486 7.383300 7.395055 38 7 0 23.173372 7.542566 5.231883 39 1 0 22.535844 7.996691 4.574220 40 6 0 24.409907 6.987417 4.690295 41 1 0 24.776183 6.267443 5.428646 42 6 0 24.195982 6.295399 3.329730 43 1 0 23.880163 7.043549 2.600833 44 1 0 25.176001 5.937529 2.986017 45 6 0 23.200273 5.178771 3.330630 46 7 0 23.509372 3.862597 3.646313 47 1 0 24.416535 3.504010 3.904138 48 6 0 22.377506 3.116264 3.522988 49 1 0 22.329466 2.052448 3.700022 50 7 0 21.364006 3.876960 3.154074 51 6 0 21.860497 5.157176 3.030968 52 1 0 21.224573 5.982210 2.750111 53 6 0 25.428882 8.144648 4.585633 54 8 0 25.647204 8.763843 3.540583 55 26 0 19.461229 3.206042 2.862594 56 6 0 20.389270 -0.011680 3.609179 57 6 0 20.132587 2.625066 -0.429296 58 6 0 18.520451 6.428799 2.108554 59 6 0 18.857610 3.795831 6.162779 60 7 0 20.145572 1.627574 1.800196 61 6 0 20.392403 0.361469 2.263178 62 6 0 20.686950 -0.554797 1.162555 63 6 0 20.690867 0.207509 0.025970 64 6 0 20.330808 1.562108 0.439039 65 6 0 20.935438 -0.274566 -1.375709 66 6 0 20.775180 -2.051594 1.278942 67 6 0 19.376070 -2.700043 1.420047 68 6 0 18.482779 -2.603543 0.151078 69 8 0 19.040862 -2.743328 -0.961753 70 8 0 17.232871 -2.437319 0.347593 71 7 0 19.325541 4.322439 1.158478 72 6 0 19.663648 3.902880 -0.101832 73 6 0 19.468200 4.961687 -1.065727 74 6 0 19.001722 6.051437 -0.356252 75 6 0 18.929620 5.628564 1.038316 76 6 0 19.743190 4.840927 -2.538143 77 6 0 18.622293 7.406873 -0.859141 78 6 0 17.529600 7.419640 -1.936682 79 7 0 18.758880 4.794255 3.930866 80 6 0 18.454354 6.045147 3.448640 81 6 0 18.073447 6.930679 4.528891 82 6 0 18.147394 6.183139 5.685607 83 6 0 18.594170 4.853154 5.284863 84 6 0 17.729799 8.382548 4.347233 85 6 0 17.859227 6.577563 7.101692 86 6 0 16.443477 7.121659 7.345736 87 7 0 19.608087 2.112823 4.551724 88 6 0 19.334014 2.536273 5.824978 89 6 0 19.613411 1.479898 6.791420 90 6 0 20.061916 0.401865 6.080078 91 6 0 20.039178 0.817751 4.672711 92 6 0 19.412588 1.605544 8.272663 93 6 0 20.488123 -0.951180 6.568978 94 6 0 19.527519 -2.114302 6.205629 95 6 0 20.136663 -3.178309 5.216606 96 8 0 19.411092 -4.182092 5.027272 97 8 0 21.259437 -2.903894 4.703970 98 1 0 19.976998 2.448328 8.697428 99 1 0 18.355845 1.767373 8.528464 100 1 0 19.736259 0.696896 8.789214 101 1 0 18.488326 8.889197 3.734777 102 1 0 16.764886 8.521301 3.838296 103 1 0 17.674564 8.907232 5.305319 104 1 0 20.630849 4.226368 -2.726292 105 1 0 18.909678 4.364693 -3.074700 106 1 0 19.921518 5.819281 -2.993335 107 1 0 20.227563 -1.081137 -1.608716 108 1 0 20.857355 0.526432 -2.118497 109 1 0 21.944505 -0.702846 -1.466745 110 1 0 19.203409 -2.649329 7.106406 111 1 0 18.608163 -1.731643 5.745248 112 1 0 16.244558 8.024525 6.762041 113 1 0 15.714207 6.359365 7.050519 114 1 0 16.288609 7.355167 8.406185 115 1 0 17.832917 6.865680 -2.829224 116 1 0 16.630287 6.940080 -1.535209 117 1 0 17.275081 8.444603 -2.232846 118 1 0 19.521254 -3.763068 1.656312 119 1 0 18.855749 -2.276466 2.284422 120 1 0 21.451008 -1.223972 6.115965 121 1 0 20.636794 -0.900076 7.655784 122 1 0 21.242727 -2.460185 0.376825 123 1 0 21.370328 -2.345909 2.152033 124 1 0 18.681152 3.965748 7.219703 125 1 0 18.233625 7.452564 1.890424 126 1 0 20.323924 2.435512 -1.479591 127 1 0 20.687805 -1.031945 3.854331 128 1 0 17.986421 5.706216 7.745989 129 1 0 18.281113 8.028961 -0.028649 130 6 0 15.561834 -2.413089 3.660032 131 8 0 14.829879 -2.033881 4.579166 132 6 0 16.347194 -3.713084 3.714421 133 1 0 15.729757 -4.471209 4.207377 134 1 0 16.636002 -4.052576 2.715114 135 1 0 17.271658 -3.618066 4.304303 136 7 0 13.128120 -1.745376 1.555445 137 1 0 13.763069 -2.527207 1.641681 138 1 0 12.135742 -1.913240 1.483789 139 6 0 21.469249 11.988419 0.450673 140 8 0 21.354820 12.192159 1.651551 141 6 0 21.485691 13.121380 -0.567383 142 1 0 21.942879 14.001299 -0.109428 143 1 0 22.025267 12.860463 -1.483585 144 1 0 20.454287 13.378979 -0.837196 145 7 0 23.530691 9.600704 1.651545 146 1 0 24.249445 9.380937 2.345663 147 1 0 23.779882 10.130799 0.829726 148 6 0 21.834334 10.519464 5.888522 149 8 0 22.953328 10.727725 6.351740 150 6 0 21.091109 11.536557 5.040462 151 1 0 21.427456 11.483136 4.000212 152 1 0 20.007140 11.381138 5.048811 153 1 0 21.317826 12.536320 5.419969 154 7 0 26.050115 8.425334 5.760355 155 1 0 25.601910 8.078834 6.609952 156 1 0 26.519950 9.321164 5.809654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332690 0.0149551 0.0135586 Leave Link 202 at Tue Apr 1 16:30:25 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18764.2266632536 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 16:30:25 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75234 LenP2D= 218631. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1313 1304 1304 1304 1313 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 16:30:29 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 16:30:29 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001285 -0.007274 0.023475 Rot= 1.000000 -0.000048 -0.000292 -0.000132 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98937909496 Leave Link 401 at Tue Apr 1 16:30:39 2025, MaxMem= 4026531840 cpu: 188.1 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.85536466828 DIIS: error= 3.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.85536466828 IErMin= 1 ErrMin= 3.63D-03 ErrMax= 3.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.834 Goal= None Shift= 0.000 GapD= 0.834 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.70D-04 MaxDP=2.95D-02 OVMax= 2.33D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 1.00D+00 E= -5072.87993858196 Delta-E= -0.024573913684 Rises=F Damp=F DIIS: error= 5.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87993858196 IErMin= 2 ErrMin= 5.94D-04 ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 Coeff-Com: -0.704D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.700D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=4.09D-03 DE=-2.46D-02 OVMax= 4.49D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 1.07D+00 E= -5072.88000121793 Delta-E= -0.000062635972 Rises=F Damp=F DIIS: error= 7.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88000121793 IErMin= 2 ErrMin= 5.94D-04 ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.523D-01 0.668D+00 0.384D+00 Coeff-En: 0.000D+00 0.412D+00 0.588D+00 Coeff: -0.140D-01 0.481D+00 0.533D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=2.77D-03 DE=-6.26D-05 OVMax= 6.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 1.08D+00 3.10D-01 E= -5072.88006640447 Delta-E= -0.000065186530 Rises=F Damp=F DIIS: error= 6.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88006640447 IErMin= 2 ErrMin= 5.94D-04 ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.267D-01 0.309D+00 0.408D+00 0.309D+00 Coeff-En: 0.000D+00 0.000D+00 0.450D+00 0.550D+00 Coeff: -0.743D-02 0.861D-01 0.438D+00 0.483D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.63D-03 DE=-6.52D-05 OVMax= 6.17D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.41D-06 CP: 1.00D+00 1.08D+00 5.84D-01 3.07D-01 E= -5072.88018974717 Delta-E= -0.000123342707 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88018974717 IErMin= 5 ErrMin= 4.84D-04 ErrMax= 4.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 EnCoef did 8 forward-backward iterations Coeff-Com: -0.137D-01 0.144D+00 0.336D+00 0.355D+00 0.180D+00 Coeff-En: 0.000D+00 0.000D+00 0.134D+00 0.339D+00 0.527D+00 Coeff: -0.137D-01 0.143D+00 0.335D+00 0.355D+00 0.181D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=1.73D-03 DE=-1.23D-04 OVMax= 3.10D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.08D+00 5.85D-01 4.66D-01 2.79D-01 E= -5072.88027619978 Delta-E= -0.000086452605 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88027619978 IErMin= 6 ErrMin= 7.44D-05 ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 1.34D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-02 0.336D-01 0.164D+00 0.208D+00 0.154D+00 0.444D+00 Coeff: -0.403D-02 0.336D-01 0.164D+00 0.208D+00 0.154D+00 0.444D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=3.16D-04 DE=-8.65D-05 OVMax= 6.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.08D+00 5.82D-01 5.02D-01 3.09D-01 CP: 5.95D-01 E= -5072.88027850250 Delta-E= -0.000002302728 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88027850250 IErMin= 7 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 3.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03-0.210D-02 0.617D-01 0.916D-01 0.833D-01 0.337D+00 Coeff-Com: 0.429D+00 Coeff: -0.448D-03-0.210D-02 0.617D-01 0.916D-01 0.833D-01 0.337D+00 Coeff: 0.429D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.92D-07 MaxDP=1.54D-04 DE=-2.30D-06 OVMax= 5.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.87D-07 CP: 1.00D+00 1.08D+00 5.91D-01 4.94D-01 3.40D-01 CP: 7.11D-01 5.84D-01 E= -5072.88027916214 Delta-E= -0.000000659631 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88027916214 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 6.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-03-0.939D-02 0.863D-02 0.214D-01 0.271D-01 0.155D+00 Coeff-Com: 0.328D+00 0.469D+00 Coeff: 0.581D-03-0.939D-02 0.863D-02 0.214D-01 0.271D-01 0.155D+00 Coeff: 0.328D+00 0.469D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=1.19D-04 DE=-6.60D-07 OVMax= 2.33D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 1.08D+00 5.91D-01 5.02D-01 3.39D-01 CP: 7.37D-01 8.02D-01 8.69D-01 E= -5072.88027938829 Delta-E= -0.000000226159 Rises=F Damp=F DIIS: error= 7.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88027938829 IErMin= 9 ErrMin= 7.30D-06 ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.554D-02-0.914D-02-0.802D-02-0.285D-02 0.179D-01 Coeff-Com: 0.105D+00 0.296D+00 0.606D+00 Coeff: 0.479D-03-0.554D-02-0.914D-02-0.802D-02-0.285D-02 0.179D-01 Coeff: 0.105D+00 0.296D+00 0.606D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=1.23D-04 DE=-2.26D-07 OVMax= 2.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.08D+00 5.92D-01 5.04D-01 3.47D-01 CP: 7.68D-01 8.82D-01 1.19D+00 1.11D+00 E= -5072.88027948220 Delta-E= -0.000000093904 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88027948220 IErMin=10 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04 0.237D-02-0.146D-01-0.235D-01-0.235D-01-0.102D+00 Coeff-Com: -0.162D+00-0.101D+00 0.526D+00 0.898D+00 Coeff: -0.266D-04 0.237D-02-0.146D-01-0.235D-01-0.235D-01-0.102D+00 Coeff: -0.162D+00-0.101D+00 0.526D+00 0.898D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=1.95D-04 DE=-9.39D-08 OVMax= 3.44D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.08D+00 5.93D-01 5.07D-01 3.54D-01 CP: 8.19D-01 1.05D+00 1.57D+00 1.83D+00 1.13D+00 E= -5072.88027957190 Delta-E= -0.000000089702 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88027957190 IErMin=11 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.428D-02-0.760D-02-0.151D-01-0.172D-01-0.879D-01 Coeff-Com: -0.171D+00-0.204D+00 0.159D+00 0.697D+00 0.643D+00 Coeff: -0.224D-03 0.428D-02-0.760D-02-0.151D-01-0.172D-01-0.879D-01 Coeff: -0.171D+00-0.204D+00 0.159D+00 0.697D+00 0.643D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.14D-04 DE=-8.97D-08 OVMax= 2.01D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 1.08D+00 5.93D-01 5.08D-01 3.58D-01 CP: 8.47D-01 1.14D+00 1.82D+00 2.18D+00 1.61D+00 CP: 8.69D-01 E= -5072.88027959628 Delta-E= -0.000000024382 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88027959628 IErMin=12 ErrMin= 8.24D-07 ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.218D-02-0.133D-02-0.403D-02-0.529D-02-0.317D-01 Coeff-Com: -0.703D-01-0.107D+00-0.259D-01 0.229D+00 0.416D+00 0.599D+00 Coeff: -0.136D-03 0.218D-02-0.133D-02-0.403D-02-0.529D-02-0.317D-01 Coeff: -0.703D-01-0.107D+00-0.259D-01 0.229D+00 0.416D+00 0.599D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.98D-08 MaxDP=3.54D-05 DE=-2.44D-08 OVMax= 6.04D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 1.08D+00 5.93D-01 5.09D-01 3.60D-01 CP: 8.54D-01 1.17D+00 1.90D+00 2.33D+00 1.70D+00 CP: 1.08D+00 7.93D-01 E= -5072.88027959926 Delta-E= -0.000000002976 Rises=F Damp=F DIIS: error= 5.08D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88027959926 IErMin=13 ErrMin= 5.08D-07 ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-04 0.763D-03 0.338D-03-0.245D-03-0.707D-03-0.667D-02 Coeff-Com: -0.184D-01-0.379D-01-0.449D-01 0.357D-01 0.171D+00 0.416D+00 Coeff-Com: 0.485D+00 Coeff: -0.549D-04 0.763D-03 0.338D-03-0.245D-03-0.707D-03-0.667D-02 Coeff: -0.184D-01-0.379D-01-0.449D-01 0.357D-01 0.171D+00 0.416D+00 Coeff: 0.485D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=9.48D-06 DE=-2.98D-09 OVMax= 1.67D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.08D+00 5.93D-01 5.09D-01 3.60D-01 CP: 8.56D-01 1.18D+00 1.91D+00 2.35D+00 1.74D+00 CP: 1.11D+00 9.88D-01 6.97D-01 E= -5072.88027959886 Delta-E= 0.000000000400 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88027959926 IErMin=14 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05-0.806D-04 0.665D-03 0.104D-02 0.108D-02 0.447D-02 Coeff-Com: 0.731D-02 0.327D-02-0.267D-01-0.416D-01 0.441D-02 0.136D+00 Coeff-Com: 0.372D+00 0.538D+00 Coeff: -0.105D-05-0.806D-04 0.665D-03 0.104D-02 0.108D-02 0.447D-02 Coeff: 0.731D-02 0.327D-02-0.267D-01-0.416D-01 0.441D-02 0.136D+00 Coeff: 0.372D+00 0.538D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=5.63D-06 DE= 4.00D-10 OVMax= 1.05D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.08D+00 5.93D-01 5.09D-01 3.60D-01 CP: 8.57D-01 1.18D+00 1.92D+00 2.37D+00 1.76D+00 CP: 1.15D+00 1.04D+00 1.01D+00 7.93D-01 E= -5072.88027959914 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -5072.88027959926 IErMin=15 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.274D-03 0.417D-03 0.866D-03 0.103D-02 0.524D-02 Coeff-Com: 0.108D-01 0.131D-01-0.756D-02-0.417D-01-0.447D-01-0.122D-01 Coeff-Com: 0.147D+00 0.404D+00 0.524D+00 Coeff: 0.144D-04-0.274D-03 0.417D-03 0.866D-03 0.103D-02 0.524D-02 Coeff: 0.108D-01 0.131D-01-0.756D-02-0.417D-01-0.447D-01-0.122D-01 Coeff: 0.147D+00 0.404D+00 0.524D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.21D-06 DE=-2.84D-10 OVMax= 6.07D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.93D-09 CP: 1.00D+00 1.08D+00 5.93D-01 5.09D-01 3.60D-01 CP: 8.57D-01 1.18D+00 1.92D+00 2.37D+00 1.77D+00 CP: 1.17D+00 1.09D+00 1.07D+00 1.12D+00 9.95D-01 E= -5072.88027959862 Delta-E= 0.000000000520 Rises=F Damp=F DIIS: error= 9.40D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -5072.88027959926 IErMin=16 ErrMin= 9.40D-08 ErrMax= 9.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 3.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-05-0.131D-03-0.454D-04 0.606D-04 0.151D-03 0.118D-02 Coeff-Com: 0.329D-02 0.656D-02 0.751D-02-0.653D-02-0.294D-01-0.703D-01 Coeff-Com: -0.798D-01 0.315D-03 0.325D+00 0.842D+00 Coeff: 0.925D-05-0.131D-03-0.454D-04 0.606D-04 0.151D-03 0.118D-02 Coeff: 0.329D-02 0.656D-02 0.751D-02-0.653D-02-0.294D-01-0.703D-01 Coeff: -0.798D-01 0.315D-03 0.325D+00 0.842D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.36D-06 DE= 5.20D-10 OVMax= 6.58D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.45D-09 CP: 1.00D+00 1.08D+00 5.93D-01 5.09D-01 3.60D-01 CP: 8.58D-01 1.18D+00 1.93D+00 2.37D+00 1.77D+00 CP: 1.18D+00 1.14D+00 1.21D+00 1.33D+00 1.51D+00 CP: 1.34D+00 E= -5072.88027960041 Delta-E= -0.000000001786 Rises=F Damp=F DIIS: error= 5.84D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.88027960041 IErMin=17 ErrMin= 5.84D-08 ErrMax= 5.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 8.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.579D-04-0.267D-03-0.442D-03-0.474D-03-0.208D-02 Coeff-Com: -0.374D-02-0.257D-02 0.960D-02 0.187D-01 0.398D-02-0.440D-01 Coeff-Com: -0.140D+00-0.225D+00-0.537D-01 0.617D+00 0.822D+00 Coeff: -0.121D-05 0.579D-04-0.267D-03-0.442D-03-0.474D-03-0.208D-02 Coeff: -0.374D-02-0.257D-02 0.960D-02 0.187D-01 0.398D-02-0.440D-01 Coeff: -0.140D+00-0.225D+00-0.537D-01 0.617D+00 0.822D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=2.91D-06 DE=-1.79D-09 OVMax= 5.85D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.02D-09 CP: 1.00D+00 1.08D+00 5.93D-01 5.09D-01 3.60D-01 CP: 8.58D-01 1.18D+00 1.93D+00 2.38D+00 1.78D+00 CP: 1.20D+00 1.19D+00 1.32D+00 1.56D+00 1.93D+00 CP: 1.94D+00 1.20D+00 E= -5072.88027959989 Delta-E= 0.000000000517 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.88027960041 IErMin=18 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-05 0.677D-04-0.131D-03-0.254D-03-0.310D-03-0.142D-02 Coeff-Com: -0.297D-02-0.325D-02 0.297D-02 0.119D-01 0.107D-01-0.332D-02 Coeff-Com: -0.527D-01-0.121D+00-0.126D+00 0.919D-01 0.443D+00 0.750D+00 Coeff: -0.320D-05 0.677D-04-0.131D-03-0.254D-03-0.310D-03-0.142D-02 Coeff: -0.297D-02-0.325D-02 0.297D-02 0.119D-01 0.107D-01-0.332D-02 Coeff: -0.527D-01-0.121D+00-0.126D+00 0.919D-01 0.443D+00 0.750D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=1.34D-06 DE= 5.17D-10 OVMax= 2.47D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.01D-09 CP: 1.00D+00 1.08D+00 5.93D-01 5.09D-01 3.60D-01 CP: 8.58D-01 1.18D+00 1.93D+00 2.38D+00 1.78D+00 CP: 1.20D+00 1.20D+00 1.37D+00 1.66D+00 2.12D+00 CP: 2.22D+00 1.47D+00 1.05D+00 E= -5072.88027959921 Delta-E= 0.000000000684 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -5072.88027960041 IErMin=19 ErrMin= 1.32D-08 ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 9.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-05 0.324D-04-0.320D-04-0.767D-04-0.109D-03-0.501D-03 Coeff-Com: -0.118D-02-0.159D-02-0.610D-05 0.395D-02 0.617D-02 0.675D-02 Coeff-Com: -0.633D-02-0.334D-01-0.703D-01-0.645D-01 0.123D+00 0.482D+00 Coeff-Com: 0.557D+00 Coeff: -0.184D-05 0.324D-04-0.320D-04-0.767D-04-0.109D-03-0.501D-03 Coeff: -0.118D-02-0.159D-02-0.610D-05 0.395D-02 0.617D-02 0.675D-02 Coeff: -0.633D-02-0.334D-01-0.703D-01-0.645D-01 0.123D+00 0.482D+00 Coeff: 0.557D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.25D-09 MaxDP=4.19D-07 DE= 6.84D-10 OVMax= 7.01D-07 SCF Done: E(RB3LYP) = -5072.88027960 A.U. after 19 cycles NFock= 19 Conv=0.12D-08 -V/T= 2.0158 KE= 4.994037028062D+03 PE=-4.951245573077D+04 EE= 2.068131175986D+04 Leave Link 502 at Tue Apr 1 16:38:03 2025, MaxMem= 4026531840 cpu: 7971.9 elap: 443.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 16:38:03 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75234 LenP2D= 218631. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 16:38:04 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 16:38:04 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 16:39:23 2025, MaxMem= 4026531840 cpu: 1412.1 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.06146120D+01 5.01947480D-01-1.30690605D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000845787 0.000384284 0.000244550 2 1 -0.000243239 -0.000296839 -0.000334170 3 6 0.000123553 0.000167861 0.000297745 4 1 -0.000012913 -0.000161842 -0.000204556 5 6 0.000116381 -0.000728608 0.000462202 6 1 -0.000169998 0.000003680 -0.000155590 7 1 -0.000178251 -0.000013474 -0.000114508 8 6 0.000337582 -0.000164455 -0.000059801 9 1 -0.000136166 -0.000057778 0.000009940 10 1 0.000028365 0.000101440 -0.000014845 11 16 -0.000145207 0.000475187 0.000277594 12 6 0.000052047 -0.000149936 -0.000098006 13 1 0.000006656 0.000097335 0.000052055 14 1 -0.000076582 -0.000067058 0.000021490 15 1 -0.000000271 0.000002431 0.000025926 16 6 -0.000442418 0.001628276 0.000511782 17 8 0.000504103 -0.000633981 -0.000166676 18 7 -0.000751142 -0.000200342 -0.000089289 19 1 0.000328944 0.000152673 0.000153005 20 6 -0.000057636 0.000239066 0.000101380 21 1 0.000041048 -0.000009841 -0.000014249 22 6 0.000475915 0.000493326 -0.000335193 23 1 0.000078459 -0.000210857 0.000147266 24 1 -0.000079302 0.000016668 -0.000010292 25 16 -0.001019756 -0.000519071 0.000473798 26 6 0.001036383 0.000136169 -0.000341133 27 8 -0.000314391 -0.000387769 0.000336222 28 7 -0.000122755 0.000640004 -0.000138306 29 1 0.000103874 -0.000089304 -0.000005404 30 6 -0.000065227 -0.000365772 0.000117099 31 1 -0.000035577 -0.000018104 0.000029179 32 6 0.000347562 0.000123559 -0.000279809 33 1 -0.000022346 0.000005335 0.000057184 34 1 -0.000045006 -0.000049672 0.000016334 35 16 -0.000201694 -0.000011627 -0.000039081 36 6 0.000247013 0.000338861 0.000120172 37 8 -0.000364154 -0.000102542 0.000032876 38 7 -0.000330911 -0.000412142 -0.000119809 39 1 0.000211162 0.000075326 0.000011279 40 6 -0.000278101 0.000415696 0.000006702 41 1 0.000036314 -0.000021701 -0.000014411 42 6 0.000138000 -0.000125846 0.000078047 43 1 0.000050499 -0.000002155 -0.000019319 44 1 -0.000073734 0.000003718 -0.000006577 45 6 -0.000315378 0.000274998 -0.000306991 46 7 -0.000143868 -0.000213688 0.000087707 47 1 0.000037661 0.000043066 -0.000013870 48 6 0.000293469 0.000289487 0.000090713 49 1 -0.000021009 -0.000011646 -0.000033492 50 7 0.000099073 -0.000735840 -0.000073491 51 6 0.000086941 0.000193997 0.000233046 52 1 -0.000062098 -0.000001083 -0.000031479 53 6 0.000430797 -0.000499008 -0.000352932 54 8 -0.000182842 0.000108696 0.000123209 55 26 -0.000204651 0.000113240 -0.000079772 56 6 0.000109055 -0.000159916 -0.000277918 57 6 -0.000120359 0.000164992 -0.000257879 58 6 0.000166936 0.000033034 0.000407173 59 6 0.000012592 -0.000139562 0.000090250 60 7 0.000092288 0.000112639 0.000062618 61 6 0.000014557 0.000249819 0.000617021 62 6 -0.000191440 -0.000204737 -0.000813206 63 6 -0.000427813 0.000026546 0.000123414 64 6 0.000101429 -0.000160160 -0.000006195 65 6 0.001334053 -0.001078564 0.001117817 66 6 -0.000050892 -0.000076289 0.000274061 67 6 -0.000213422 0.000095022 -0.000514008 68 6 0.001114421 -0.000638331 0.000311124 69 8 -0.000071122 0.000396290 0.000082803 70 8 -0.000831364 0.000302667 0.000163233 71 7 0.000163672 -0.000448494 -0.000155785 72 6 0.000264165 -0.000170458 0.000485514 73 6 0.000041947 0.000483638 -0.000165789 74 6 -0.000109154 -0.000739887 -0.000092846 75 6 -0.000323514 0.000405027 -0.000075679 76 6 -0.000088924 -0.000067652 0.000085391 77 6 0.000983508 0.000837800 -0.000393624 78 6 0.000004620 -0.000055301 -0.000011499 79 7 0.000177300 0.000070412 -0.000100794 80 6 -0.000334495 -0.000357622 -0.000430461 81 6 0.000175391 0.000178377 0.000112410 82 6 -0.000249559 0.000173755 -0.000286644 83 6 0.000162251 0.000042880 0.000255597 84 6 -0.000139627 -0.000078598 0.000301440 85 6 0.000149541 0.000149986 0.000258151 86 6 -0.000013432 -0.000127418 0.000009995 87 7 0.000422031 -0.000019675 -0.000209383 88 6 -0.000318646 0.000160809 -0.000106945 89 6 0.000223050 -0.000028247 0.000219701 90 6 -0.000329506 -0.000205050 -0.000091976 91 6 -0.000026896 -0.000024320 0.000229069 92 6 -0.000086344 -0.000021852 -0.000059400 93 6 0.000136429 0.000329763 -0.000013419 94 6 0.000672110 -0.000646568 -0.000243637 95 6 -0.001980198 0.000371134 -0.000708036 96 8 0.000479531 0.000077056 0.000455521 97 8 0.000974569 0.000201387 0.000039390 98 1 0.000018444 -0.000019949 -0.000002228 99 1 0.000015515 -0.000005910 -0.000032272 100 1 -0.000012380 0.000019483 -0.000001798 101 1 -0.000035331 0.000071917 -0.000068378 102 1 0.000049294 -0.000013898 -0.000081339 103 1 0.000093215 -0.000066047 -0.000048554 104 1 -0.000006720 0.000006137 -0.000012874 105 1 -0.000013337 0.000026789 0.000023127 106 1 0.000010618 0.000011645 -0.000000877 107 1 -0.000280570 0.000619229 -0.000637343 108 1 -0.000991901 0.000106998 -0.000260367 109 1 0.000008693 0.000533462 -0.000125338 110 1 -0.000085814 0.000092615 0.000346867 111 1 -0.000068807 -0.000078005 0.000105622 112 1 -0.000011911 0.000023066 -0.000039105 113 1 -0.000008389 0.000025732 -0.000018003 114 1 0.000025681 -0.000011470 -0.000026671 115 1 -0.000001855 -0.000009646 -0.000027316 116 1 -0.000024298 0.000010047 0.000000994 117 1 -0.000021822 -0.000015455 -0.000014870 118 1 -0.000077823 0.000043129 0.000108287 119 1 -0.000152415 0.000024585 -0.000005467 120 1 -0.000042004 0.000032008 0.000003577 121 1 -0.000063995 -0.000069299 0.000005468 122 1 0.000124806 -0.000002435 0.000172932 123 1 0.000085307 -0.000004335 -0.000094239 124 1 0.000078417 -0.000024535 -0.000036686 125 1 -0.000044315 -0.000050573 -0.000040320 126 1 0.000196533 -0.000183528 -0.000063060 127 1 0.000024165 0.000147092 0.000105435 128 1 0.000003455 0.000035056 0.000025381 129 1 -0.000050181 -0.000073689 0.000034927 130 6 0.000006695 0.000816051 0.000320251 131 8 -0.000029046 -0.000266386 -0.000285074 132 6 0.000648302 0.000123448 0.000071942 133 1 -0.000375219 -0.000229779 -0.000226172 134 1 -0.000125682 -0.000242255 -0.000072559 135 1 -0.000305752 0.000231558 -0.000159578 136 7 -0.000308255 -0.000694455 -0.000377747 137 1 0.000080409 -0.000173642 -0.000005117 138 1 -0.000109339 -0.000105769 -0.000093661 139 6 0.000263682 -0.000019433 -0.000143157 140 8 -0.000084023 -0.000014800 0.000110414 141 6 -0.000073223 -0.000002123 0.000040669 142 1 0.000008575 -0.000048525 -0.000007590 143 1 -0.000005664 0.000034768 -0.000032413 144 1 -0.000009125 -0.000001149 -0.000022871 145 7 -0.000463074 0.000021427 0.000136797 146 1 0.000009913 0.000003922 0.000092275 147 1 -0.000018772 -0.000146245 -0.000153463 148 6 -0.000686221 -0.000298245 -0.000254624 149 8 0.000501550 0.000126090 0.000252945 150 6 -0.000028019 -0.000404747 0.000052349 151 1 0.000130022 0.000067533 -0.000045833 152 1 -0.000048298 0.000111935 0.000181824 153 1 0.000049407 -0.000008128 -0.000137596 154 7 0.000477001 -0.000073529 -0.000190347 155 1 -0.000076378 0.000077401 0.000131014 156 1 -0.000199444 0.000238127 0.000169788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980198 RMS 0.000306130 Leave Link 716 at Tue Apr 1 16:39:23 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131138 RMS 0.000192726 Search for a local minimum. Step number 37 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19273D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 DE= -2.49D-04 DEPred=-2.39D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 1.9027D+00 2.1622D+00 Trust test= 1.04D+00 RLast= 7.21D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 ITU= 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00020 0.00079 0.00146 0.00231 0.00252 Eigenvalues --- 0.00259 0.00268 0.00281 0.00294 0.00305 Eigenvalues --- 0.00316 0.00334 0.00370 0.00382 0.00430 Eigenvalues --- 0.00446 0.00504 0.00540 0.00574 0.00613 Eigenvalues --- 0.00683 0.00754 0.00758 0.00769 0.00782 Eigenvalues --- 0.00803 0.00840 0.00919 0.00947 0.00987 Eigenvalues --- 0.01065 0.01077 0.01106 0.01154 0.01199 Eigenvalues --- 0.01221 0.01271 0.01295 0.01325 0.01363 Eigenvalues --- 0.01366 0.01394 0.01414 0.01425 0.01460 Eigenvalues --- 0.01481 0.01498 0.01520 0.01548 0.01564 Eigenvalues --- 0.01586 0.01611 0.01631 0.01652 0.01678 Eigenvalues --- 0.01703 0.01755 0.01795 0.01837 0.01904 Eigenvalues --- 0.01921 0.01943 0.01955 0.01967 0.01975 Eigenvalues --- 0.02001 0.02020 0.02026 0.02042 0.02069 Eigenvalues --- 0.02083 0.02113 0.02125 0.02147 0.02159 Eigenvalues --- 0.02179 0.02213 0.02252 0.02264 0.02305 Eigenvalues --- 0.02349 0.02423 0.02449 0.02490 0.02505 Eigenvalues --- 0.02627 0.02715 0.02829 0.02974 0.03060 Eigenvalues --- 0.03325 0.03335 0.03471 0.03545 0.03693 Eigenvalues --- 0.03900 0.03923 0.04143 0.04238 0.04252 Eigenvalues --- 0.04357 0.04366 0.04501 0.04630 0.04709 Eigenvalues --- 0.04755 0.04828 0.04954 0.04976 0.05055 Eigenvalues --- 0.05086 0.05141 0.05174 0.05339 0.05341 Eigenvalues --- 0.05353 0.05354 0.05420 0.05477 0.05597 Eigenvalues --- 0.05622 0.05673 0.05675 0.05690 0.05783 Eigenvalues --- 0.05833 0.05926 0.05985 0.06184 0.06279 Eigenvalues --- 0.06352 0.06445 0.06698 0.06737 0.06836 Eigenvalues --- 0.06880 0.06959 0.06976 0.06989 0.07024 Eigenvalues --- 0.07047 0.07069 0.07074 0.07183 0.07187 Eigenvalues --- 0.07202 0.07213 0.07373 0.07384 0.07410 Eigenvalues --- 0.07483 0.07528 0.07730 0.07948 0.08011 Eigenvalues --- 0.08570 0.08741 0.09011 0.09123 0.09491 Eigenvalues --- 0.09569 0.09709 0.09772 0.09790 0.09933 Eigenvalues --- 0.10196 0.10700 0.11204 0.11525 0.11650 Eigenvalues --- 0.11870 0.12189 0.12587 0.12906 0.13059 Eigenvalues --- 0.13149 0.13344 0.13422 0.13494 0.13611 Eigenvalues --- 0.13757 0.14109 0.14307 0.14831 0.15277 Eigenvalues --- 0.15333 0.15516 0.15799 0.15827 0.15902 Eigenvalues --- 0.15918 0.15947 0.15974 0.15988 0.15994 Eigenvalues --- 0.15995 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16013 Eigenvalues --- 0.16013 0.16023 0.16029 0.16047 0.16060 Eigenvalues --- 0.16096 0.16108 0.16127 0.16205 0.16264 Eigenvalues --- 0.16366 0.16502 0.16866 0.17249 0.17483 Eigenvalues --- 0.17593 0.17826 0.18053 0.18378 0.18850 Eigenvalues --- 0.18891 0.19200 0.19394 0.19427 0.19789 Eigenvalues --- 0.19874 0.20010 0.20438 0.20760 0.21146 Eigenvalues --- 0.21348 0.21788 0.22148 0.22349 0.22519 Eigenvalues --- 0.22634 0.22837 0.22902 0.22928 0.23050 Eigenvalues --- 0.23556 0.23568 0.23666 0.23717 0.23757 Eigenvalues --- 0.23803 0.23817 0.23911 0.24098 0.24193 Eigenvalues --- 0.24261 0.24441 0.24677 0.24707 0.24813 Eigenvalues --- 0.24837 0.24841 0.24877 0.24890 0.24922 Eigenvalues --- 0.24930 0.24951 0.24962 0.24970 0.24978 Eigenvalues --- 0.24982 0.24989 0.24991 0.24999 0.25003 Eigenvalues --- 0.25039 0.25039 0.25075 0.25279 0.25501 Eigenvalues --- 0.25998 0.26179 0.26686 0.27000 0.27189 Eigenvalues --- 0.27476 0.27883 0.28084 0.28205 0.28333 Eigenvalues --- 0.28379 0.28596 0.28660 0.28720 0.28812 Eigenvalues --- 0.29449 0.29553 0.29656 0.30082 0.30578 Eigenvalues --- 0.30810 0.31016 0.31117 0.31405 0.31656 Eigenvalues --- 0.31762 0.32027 0.32220 0.32427 0.32475 Eigenvalues --- 0.32526 0.32627 0.32664 0.33418 0.33702 Eigenvalues --- 0.33867 0.33886 0.33894 0.33906 0.33928 Eigenvalues --- 0.33951 0.33955 0.33961 0.33961 0.33973 Eigenvalues --- 0.33983 0.33996 0.34018 0.34110 0.34142 Eigenvalues --- 0.34152 0.34166 0.34175 0.34203 0.34214 Eigenvalues --- 0.34225 0.34240 0.34249 0.34266 0.34272 Eigenvalues --- 0.34309 0.34329 0.34335 0.34340 0.34353 Eigenvalues --- 0.34365 0.34372 0.34373 0.34381 0.34413 Eigenvalues --- 0.34420 0.34427 0.34430 0.34442 0.34450 Eigenvalues --- 0.34457 0.34483 0.34509 0.34523 0.34536 Eigenvalues --- 0.34567 0.34608 0.34627 0.34640 0.34657 Eigenvalues --- 0.34666 0.34670 0.34728 0.34741 0.34827 Eigenvalues --- 0.35039 0.35305 0.35478 0.35555 0.35590 Eigenvalues --- 0.35632 0.36132 0.36211 0.36324 0.36540 Eigenvalues --- 0.37333 0.37413 0.37734 0.37912 0.38032 Eigenvalues --- 0.38822 0.38961 0.39375 0.39861 0.40505 Eigenvalues --- 0.41249 0.41714 0.41840 0.42509 0.43598 Eigenvalues --- 0.43976 0.44330 0.44673 0.45010 0.45250 Eigenvalues --- 0.45375 0.45472 0.45649 0.45940 0.45997 Eigenvalues --- 0.46047 0.46104 0.46175 0.46836 0.47625 Eigenvalues --- 0.48277 0.48429 0.48570 0.48865 0.49021 Eigenvalues --- 0.49160 0.49509 0.50043 0.51170 0.51328 Eigenvalues --- 0.52057 0.52167 0.52469 0.52613 0.53089 Eigenvalues --- 0.54315 0.54718 0.58444 0.58531 0.63073 Eigenvalues --- 0.67788 0.71357 0.77533 0.82411 0.82978 Eigenvalues --- 0.85294 0.88620 0.89703 0.90911 0.91353 Eigenvalues --- 0.91930 0.92576 0.93052 1.34668 1.51283 Eigenvalues --- 4.78794 26.24634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.91900643D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.49D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1275133356D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.76D-07 Info= 0 Equed=N FErr= 3.72D-10 BErr= 8.83D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.03D-06 Info= 0 Equed=N FErr= 2.97D-10 BErr= 1.02D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.49D-06 Info= 0 Equed=N FErr= 7.11D-11 BErr= 8.15D-17 Old DIIS coefficients: 1.40748 1.86752 -0.95341 -2.60225 0.19672 Old DIIS coefficients: 0.49029 3.40320 -2.80955 0.00000 0.00000 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10838 1.47066 -0.75080 -2.04925 0.15491 RFO-DIIS coefs: 0.38610 2.68000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03599535 RMS(Int)= 0.00219276 Iteration 2 RMS(Cart)= 0.00238419 RMS(Int)= 0.00005657 Iteration 3 RMS(Cart)= 0.00002151 RMS(Int)= 0.00005427 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005427 ITry= 1 IFail=0 DXMaxC= 4.53D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98078 0.00017 0.00100 -0.00043 0.00058 1.98136 R2 2.74650 -0.00032 0.00097 -0.00093 0.00005 2.74655 R3 2.58677 -0.00051 0.00198 -0.00134 0.00064 2.58741 R4 2.07220 -0.00026 0.00009 -0.00061 -0.00052 2.07168 R5 2.91838 -0.00075 0.00070 -0.00166 -0.00096 2.91742 R6 2.91590 0.00029 0.00048 0.00104 0.00152 2.91742 R7 2.07399 0.00010 -0.00000 0.00015 0.00014 2.07414 R8 2.06866 0.00014 0.00021 0.00009 0.00031 2.06897 R9 2.89077 0.00011 0.00004 0.00059 0.00063 2.89140 R10 2.06211 -0.00004 0.00033 -0.00013 0.00020 2.06231 R11 2.06651 0.00006 -0.00001 0.00004 0.00003 2.06654 R12 3.48465 0.00046 -0.00136 0.00155 0.00019 3.48484 R13 3.44923 -0.00007 -0.00026 -0.00008 -0.00035 3.44889 R14 4.70222 -0.00009 0.00641 -0.00086 0.00555 4.70777 R15 2.06590 -0.00004 -0.00001 -0.00008 -0.00010 2.06580 R16 2.06344 -0.00005 -0.00002 -0.00002 -0.00004 2.06339 R17 2.06721 -0.00002 -0.00004 -0.00006 -0.00010 2.06711 R18 2.32302 -0.00082 0.00092 -0.00082 0.00010 2.32312 R19 2.57382 0.00113 -0.00342 0.00233 -0.00109 2.57274 R20 1.92012 -0.00024 0.00033 -0.00017 0.00016 1.92027 R21 2.76600 -0.00016 0.00205 -0.00066 0.00139 2.76739 R22 2.60055 -0.00008 0.00020 0.00050 0.00070 2.60125 R23 2.06910 -0.00004 0.00018 -0.00012 0.00006 2.06916 R24 2.91642 -0.00009 -0.00056 0.00006 -0.00049 2.91592 R25 2.90539 0.00027 -0.00042 0.00031 -0.00011 2.90528 R26 2.06932 0.00004 -0.00003 -0.00002 -0.00005 2.06927 R27 2.06709 -0.00000 -0.00019 0.00011 -0.00008 2.06701 R28 3.46220 0.00023 -0.00044 0.00044 0.00000 3.46221 R29 3.60577 -0.00089 -0.00135 -0.00028 -0.00162 3.60414 R30 2.33145 0.00056 -0.00067 0.00061 -0.00007 2.33138 R31 2.54896 -0.00049 0.00170 -0.00120 0.00051 2.54946 R32 1.91262 -0.00009 -0.00064 -0.00008 -0.00072 1.91189 R33 2.74268 0.00019 -0.00145 0.00044 -0.00101 2.74166 R34 2.58678 -0.00040 -0.00024 -0.00017 -0.00041 2.58637 R35 2.07085 0.00001 -0.00012 0.00003 -0.00009 2.07076 R36 2.91214 -0.00022 -0.00010 -0.00015 -0.00025 2.91188 R37 2.90940 -0.00008 0.00010 0.00022 0.00031 2.90971 R38 2.06837 -0.00005 0.00030 -0.00004 0.00026 2.06863 R39 2.06543 0.00003 0.00005 -0.00007 -0.00002 2.06541 R40 3.47964 0.00011 -0.00067 0.00055 -0.00013 3.47951 R41 3.57796 -0.00020 -0.00349 0.00072 -0.00278 3.57518 R42 2.33856 -0.00020 0.00037 -0.00007 0.00030 2.33887 R43 2.55977 0.00022 -0.00019 -0.00011 -0.00029 2.55948 R44 1.93196 -0.00011 0.00025 -0.00040 -0.00015 1.93180 R45 2.75830 0.00011 0.00007 -0.00009 -0.00002 2.75828 R46 2.06809 0.00002 -0.00008 0.00012 0.00004 2.06813 R47 2.91275 -0.00004 0.00019 -0.00001 0.00018 2.91293 R48 2.92050 0.00019 -0.00001 0.00022 0.00021 2.92071 R49 2.06211 -0.00000 0.00011 -0.00015 -0.00004 2.06207 R50 2.07582 -0.00006 0.00025 -0.00017 0.00008 2.07589 R51 2.82721 -0.00002 -0.00037 0.00007 -0.00030 2.82691 R52 2.62360 0.00012 -0.00048 0.00014 -0.00035 2.62325 R53 2.59469 -0.00018 0.00029 -0.00015 0.00015 2.59484 R54 1.90666 0.00002 0.00002 0.00002 0.00005 1.90671 R55 2.57263 -0.00018 0.00034 -0.00045 -0.00013 2.57250 R56 2.03999 0.00001 -0.00004 0.00001 -0.00004 2.03995 R57 2.49411 -0.00002 0.00023 0.00002 0.00026 2.49437 R58 2.60523 0.00018 -0.00059 0.00053 -0.00005 2.60517 R59 3.85228 -0.00002 -0.00159 0.00059 -0.00099 3.85129 R60 2.03877 0.00004 -0.00001 0.00004 0.00003 2.03880 R61 2.33226 -0.00008 0.00014 -0.00007 0.00007 2.33233 R62 2.56661 0.00024 -0.00074 0.00019 -0.00055 2.56607 R63 3.82107 -0.00037 0.00046 -0.00012 0.00031 3.82138 R64 3.85836 -0.00010 0.00264 -0.00119 0.00145 3.85981 R65 3.85287 -0.00000 0.00128 -0.00043 0.00084 3.85371 R66 3.81231 -0.00011 -0.00210 0.00037 -0.00175 3.81056 R67 2.63951 -0.00012 0.00031 -0.00017 0.00015 2.63966 R68 2.63318 0.00002 -0.00066 0.00000 -0.00064 2.63255 R69 2.06159 -0.00011 -0.00040 0.00011 -0.00029 2.06130 R70 2.62065 0.00007 -0.00011 0.00017 0.00007 2.62071 R71 2.64558 -0.00003 0.00022 -0.00034 -0.00010 2.64548 R72 2.04899 0.00013 -0.00012 0.00016 0.00004 2.04903 R73 2.64103 -0.00007 -0.00070 0.00060 -0.00009 2.64093 R74 2.63709 -0.00041 0.00152 -0.00098 0.00055 2.63765 R75 2.05098 -0.00003 0.00015 -0.00012 0.00003 2.05101 R76 2.64431 0.00009 -0.00010 0.00020 0.00011 2.64442 R77 2.62363 -0.00004 -0.00002 -0.00016 -0.00017 2.62346 R78 2.05024 -0.00005 0.00014 -0.00018 -0.00005 2.05019 R79 2.58989 -0.00010 0.00003 -0.00014 -0.00012 2.58977 R80 2.59887 -0.00009 -0.00044 0.00035 -0.00011 2.59875 R81 2.76293 0.00030 -0.00164 0.00007 -0.00156 2.76136 R82 2.58620 0.00005 0.00054 0.00025 0.00081 2.58701 R83 2.84197 -0.00011 0.00026 0.00050 0.00076 2.84273 R84 2.76133 -0.00040 0.00055 -0.00057 -0.00003 2.76131 R85 2.83894 -0.00013 0.00104 0.00018 0.00122 2.84017 R86 2.07520 -0.00014 0.00196 0.00025 0.00221 2.07741 R87 2.06960 0.00033 -0.00096 -0.00014 -0.00110 2.06850 R88 2.07864 -0.00019 0.00172 0.00133 0.00305 2.08169 R89 2.92627 0.00013 -0.00118 0.00036 -0.00082 2.92546 R90 2.06954 -0.00009 -0.00009 -0.00011 -0.00020 2.06934 R91 2.07277 -0.00003 0.00033 -0.00013 0.00020 2.07297 R92 2.93824 -0.00057 0.00148 -0.00150 -0.00002 2.93822 R93 2.07605 -0.00003 -0.00045 0.00020 -0.00025 2.07581 R94 2.06776 0.00008 -0.00056 0.00048 -0.00008 2.06767 R95 2.36736 -0.00015 0.00072 0.00034 0.00105 2.36841 R96 2.41154 0.00088 -0.00100 0.00007 -0.00092 2.41062 R97 2.59018 -0.00010 -0.00071 0.00031 -0.00040 2.58979 R98 2.58910 0.00005 0.00031 -0.00004 0.00027 2.58937 R99 2.73088 0.00045 0.00024 0.00026 0.00050 2.73138 R100 2.61063 -0.00023 -0.00019 -0.00024 -0.00042 2.61021 R101 2.83976 -0.00011 0.00022 -0.00025 -0.00003 2.83973 R102 2.75721 -0.00027 0.00045 0.00007 0.00051 2.75773 R103 2.82454 0.00013 0.00145 -0.00021 0.00124 2.82577 R104 2.07097 -0.00001 -0.00003 0.00009 0.00006 2.07103 R105 2.07821 -0.00001 0.00005 -0.00007 -0.00002 2.07819 R106 2.06679 0.00001 -0.00016 -0.00004 -0.00019 2.06660 R107 2.90012 0.00007 -0.00029 0.00008 -0.00020 2.89992 R108 2.06414 0.00000 0.00019 -0.00010 0.00009 2.06423 R109 2.06621 0.00003 0.00005 0.00001 0.00006 2.06627 R110 2.07002 0.00002 -0.00017 0.00013 -0.00004 2.06998 R111 2.07271 -0.00001 0.00009 -0.00009 0.00000 2.07272 R112 2.59795 -0.00011 -0.00073 0.00025 -0.00048 2.59747 R113 2.57995 0.00019 0.00077 -0.00029 0.00047 2.58042 R114 2.73599 0.00005 -0.00100 0.00071 -0.00029 2.73570 R115 2.60637 -0.00027 0.00088 -0.00066 0.00022 2.60659 R116 2.84026 -0.00009 0.00010 -0.00018 -0.00008 2.84019 R117 2.75736 0.00019 -0.00088 0.00066 -0.00021 2.75715 R118 2.83075 -0.00000 0.00123 -0.00045 0.00078 2.83153 R119 2.07626 0.00005 0.00040 -0.00001 0.00039 2.07665 R120 2.07812 -0.00001 -0.00001 -0.00003 -0.00003 2.07809 R121 2.06687 -0.00008 0.00014 -0.00014 -0.00000 2.06687 R122 2.90302 -0.00004 0.00064 -0.00022 0.00041 2.90343 R123 2.06192 -0.00001 0.00011 -0.00014 -0.00003 2.06189 R124 2.06615 0.00004 0.00020 -0.00005 0.00015 2.06630 R125 2.07016 -0.00001 -0.00009 0.00002 -0.00007 2.07009 R126 2.07273 -0.00003 0.00002 -0.00008 -0.00006 2.07267 R127 2.58803 0.00016 -0.00035 0.00043 0.00007 2.58810 R128 2.58947 -0.00018 0.00067 -0.00035 0.00031 2.58978 R129 2.75667 0.00018 -0.00043 0.00047 0.00005 2.75672 R130 2.58369 -0.00003 0.00014 -0.00032 -0.00017 2.58353 R131 2.83471 -0.00009 0.00028 -0.00034 -0.00006 2.83465 R132 2.77356 -0.00017 0.00018 0.00003 0.00021 2.77378 R133 2.83548 -0.00028 0.00040 -0.00063 -0.00023 2.83525 R134 2.07807 -0.00001 -0.00001 -0.00004 -0.00005 2.07802 R135 2.07726 -0.00002 0.00005 -0.00006 -0.00002 2.07724 R136 2.06770 -0.00002 -0.00007 0.00004 -0.00003 2.06767 R137 2.93220 -0.00001 -0.00103 0.00138 0.00035 2.93255 R138 2.07593 -0.00005 0.00027 -0.00016 0.00011 2.07604 R139 2.07514 -0.00001 -0.00009 -0.00002 -0.00011 2.07503 R140 2.97674 -0.00051 -0.00032 -0.00028 -0.00060 2.97614 R141 2.07242 0.00026 0.00003 -0.00008 -0.00005 2.07237 R142 2.07319 -0.00001 -0.00037 0.00052 0.00014 2.07333 R143 2.36773 -0.00041 0.00110 -0.00071 0.00039 2.36812 R144 2.38938 0.00089 -0.00089 0.00066 -0.00023 2.38915 R145 2.33315 -0.00028 0.00033 -0.00045 -0.00012 2.33303 R146 2.87197 0.00000 -0.00117 0.00036 -0.00080 2.87117 R147 2.06922 0.00027 -0.00115 0.00071 -0.00043 2.06879 R148 2.06774 0.00011 0.00146 -0.00038 0.00108 2.06882 R149 2.08009 -0.00032 0.00085 -0.00045 0.00039 2.08048 R150 1.91027 0.00018 -0.00043 0.00046 0.00003 1.91030 R151 1.90678 0.00013 -0.00071 0.00049 -0.00022 1.90656 R152 2.31189 0.00011 0.00004 -0.00017 -0.00014 2.31176 R153 2.87854 0.00000 -0.00023 0.00010 -0.00013 2.87840 R154 2.06405 -0.00004 -0.00035 -0.00032 -0.00067 2.06338 R155 2.06892 0.00002 0.00015 0.00010 0.00025 2.06917 R156 2.07263 0.00001 0.00019 0.00027 0.00046 2.07310 R157 1.93335 0.00007 0.00025 0.00015 0.00040 1.93375 R158 1.90711 0.00004 -0.00010 0.00011 0.00001 1.90712 R159 2.32220 0.00057 -0.00061 0.00047 -0.00014 2.32206 R160 2.86969 -0.00024 0.00095 -0.00097 -0.00002 2.86967 R161 2.06845 0.00008 -0.00044 -0.00014 -0.00058 2.06788 R162 2.06941 0.00003 0.00006 -0.00054 -0.00048 2.06894 R163 2.06573 -0.00004 -0.00004 0.00052 0.00048 2.06621 R164 1.92971 0.00012 0.00032 -0.00008 0.00024 1.92995 R165 1.91384 0.00013 -0.00019 0.00008 -0.00010 1.91374 A1 2.06719 0.00007 0.00306 -0.00130 0.00254 2.06974 A2 2.10320 0.00004 0.00098 0.00046 0.00222 2.10543 A3 2.10672 -0.00008 -0.00305 0.00099 -0.00128 2.10544 A4 1.91537 0.00017 -0.00103 0.00149 0.00046 1.91583 A5 1.92702 -0.00060 0.00214 -0.00384 -0.00170 1.92532 A6 1.98373 0.00026 -0.00301 0.00123 -0.00178 1.98195 A7 1.92590 0.00026 0.00028 0.00111 0.00139 1.92729 A8 1.82553 -0.00007 0.00281 0.00025 0.00305 1.82859 A9 1.88365 0.00002 -0.00116 0.00003 -0.00113 1.88252 A10 1.88540 -0.00020 -0.00114 -0.00074 -0.00187 1.88353 A11 1.89293 0.00005 -0.00091 0.00052 -0.00039 1.89253 A12 2.01254 0.00011 0.00235 -0.00128 0.00107 2.01360 A13 1.88509 -0.00007 0.00010 -0.00100 -0.00090 1.88419 A14 1.85076 0.00010 -0.00105 0.00165 0.00061 1.85137 A15 1.93256 -0.00001 0.00050 0.00078 0.00128 1.93384 A16 1.92671 -0.00028 0.00028 -0.00028 0.00000 1.92671 A17 1.92160 -0.00013 -0.00024 0.00082 0.00058 1.92217 A18 2.02823 0.00071 0.00315 -0.00106 0.00209 2.03031 A19 1.87044 0.00013 -0.00109 0.00030 -0.00078 1.86966 A20 1.83436 -0.00000 -0.00297 0.00136 -0.00162 1.83275 A21 1.87455 -0.00045 0.00049 -0.00105 -0.00057 1.87398 A22 1.74787 0.00009 0.00123 -0.00047 0.00073 1.74860 A23 1.91325 -0.00088 -0.00242 -0.00010 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1.88274 -0.00047 0.00018 -0.00050 -0.00033 1.88241 A43 1.90795 0.00008 -0.00255 0.00176 -0.00079 1.90715 A44 1.91656 -0.00040 0.00160 -0.00113 0.00047 1.91702 A45 2.00071 0.00076 0.00035 -0.00065 -0.00031 2.00040 A46 1.88181 0.00000 0.00004 -0.00053 -0.00048 1.88133 A47 1.87066 -0.00013 -0.00138 0.00239 0.00100 1.87165 A48 1.88226 -0.00033 0.00193 -0.00181 0.00011 1.88238 A49 1.75843 -0.00005 0.00082 0.00006 0.00087 1.75931 A50 2.07639 -0.00024 0.00102 -0.00127 -0.00025 2.07614 A51 2.03219 0.00010 -0.00058 0.00053 -0.00005 2.03214 A52 2.16976 0.00013 -0.00051 0.00073 0.00022 2.16998 A53 2.04061 -0.00007 0.00568 -0.00204 0.00359 2.04420 A54 2.08712 0.00007 0.00134 -0.00018 0.00107 2.08819 A55 2.10831 0.00004 -0.00024 0.00024 -0.00006 2.10825 A56 1.91737 0.00006 -0.00298 0.00036 -0.00261 1.91476 A57 1.93354 0.00005 0.00129 -0.00005 0.00123 1.93478 A58 1.96350 -0.00008 -0.00007 0.00210 0.00201 1.96551 A59 1.92371 -0.00007 0.00136 -0.00112 0.00024 1.92395 A60 1.82639 -0.00001 -0.00001 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0.00006 -0.04688 -0.02701 -0.07390 -0.69708 Item Value Threshold Converged? Maximum Force 0.001131 0.002500 YES RMS Force 0.000193 0.001667 YES Maximum Displacement 0.453482 0.010000 NO RMS Displacement 0.036365 0.006667 NO Predicted change in Energy=-1.530066D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 16:39:23 2025, MaxMem= 4026531840 cpu: 7.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.724686 -1.715311 2.537423 2 1 0 16.380852 -2.043496 1.788376 3 6 0 15.047606 -0.441581 2.359703 4 1 0 15.089132 0.133680 3.292007 5 6 0 15.696248 0.353848 1.206457 6 1 0 15.834694 -0.330951 0.359948 7 1 0 15.001196 1.140106 0.894370 8 6 0 17.077552 0.938342 1.508873 9 1 0 17.724835 0.177094 1.947645 10 1 0 17.555352 1.273067 0.583911 11 16 0 17.126802 2.348916 2.695701 12 6 0 16.128887 3.574112 1.782492 13 1 0 15.080290 3.266288 1.755619 14 1 0 16.220604 4.518748 2.322397 15 1 0 16.515729 3.706471 0.767910 16 6 0 13.541590 -0.581267 2.050151 17 8 0 12.762547 0.362232 2.169239 18 7 0 21.648446 10.732467 -0.094860 19 1 0 21.426976 10.637192 -1.082010 20 6 0 21.292939 9.556180 0.701727 21 1 0 20.306709 9.684300 1.159826 22 6 0 21.297563 8.308767 -0.206517 23 1 0 22.295518 8.179857 -0.638394 24 1 0 21.072089 7.417387 0.385966 25 16 0 20.107905 8.373797 -1.598333 26 6 0 22.262252 9.295031 1.866137 27 8 0 21.839381 8.735905 2.881324 28 7 0 21.169285 9.322260 6.073524 29 1 0 20.207247 9.210124 5.781108 30 6 0 21.688394 8.357190 7.024345 31 1 0 21.926068 8.859833 7.968611 32 6 0 20.672989 7.223423 7.264980 33 1 0 20.507781 6.664153 6.338574 34 1 0 21.088755 6.542017 8.011578 35 16 0 19.039994 7.869651 7.818175 36 6 0 23.021174 7.735109 6.568768 37 8 0 23.868788 7.392636 7.403095 38 7 0 23.169415 7.542438 5.236347 39 1 0 22.535956 7.995861 4.574405 40 6 0 24.407368 6.983414 4.702065 41 1 0 24.767337 6.262838 5.442954 42 6 0 24.199368 6.290609 3.340872 43 1 0 23.890812 7.038710 2.608854 44 1 0 25.180432 5.929132 3.003852 45 6 0 23.199975 5.177493 3.337343 46 7 0 23.503026 3.861101 3.657136 47 1 0 24.407794 3.499647 3.919433 48 6 0 22.369730 3.117940 3.528633 49 1 0 22.318175 2.054313 3.705686 50 7 0 21.360346 3.881402 3.153707 51 6 0 21.861306 5.159992 3.032139 52 1 0 21.229152 5.986827 2.748021 53 6 0 25.431782 8.136407 4.602176 54 8 0 25.658445 8.754335 3.558106 55 26 0 19.456842 3.215016 2.860266 56 6 0 20.387466 -0.002678 3.596679 57 6 0 20.115869 2.640796 -0.436237 58 6 0 18.523332 6.443031 2.116541 59 6 0 18.849532 3.794178 6.161467 60 7 0 20.136406 1.639026 1.790835 61 6 0 20.384954 0.372341 2.251115 62 6 0 20.667871 -0.543838 1.148468 63 6 0 20.661085 0.218227 0.011217 64 6 0 20.312028 1.574421 0.428425 65 6 0 20.895985 -0.273943 -1.389302 66 6 0 20.759977 -2.040725 1.265856 67 6 0 19.365886 -2.694139 1.427491 68 6 0 18.463632 -2.630125 0.162831 69 8 0 19.013404 -2.788652 -0.952250 70 8 0 17.214346 -2.469808 0.364955 71 7 0 19.322600 4.337491 1.159113 72 6 0 19.655833 3.920309 -0.103055 73 6 0 19.462056 4.982728 -1.063704 74 6 0 19.002408 6.072284 -0.349921 75 6 0 18.931081 5.645528 1.043789 76 6 0 19.730946 4.863501 -2.537357 77 6 0 18.628819 7.431623 -0.848577 78 6 0 17.527618 7.451168 -1.917165 79 7 0 18.755188 4.801161 3.932909 80 6 0 18.453644 6.054256 3.455274 81 6 0 18.073180 6.936512 4.538152 82 6 0 18.144556 6.184610 5.692341 83 6 0 18.589388 4.855423 5.287216 84 6 0 17.727883 8.388484 4.360825 85 6 0 17.856546 6.574481 7.110155 86 6 0 16.438129 7.111409 7.355955 87 7 0 19.601122 2.116948 4.545362 88 6 0 19.325022 2.535395 5.819875 89 6 0 19.604751 1.476081 6.783036 90 6 0 20.055813 0.401350 6.068490 91 6 0 20.034561 0.822125 4.662436 92 6 0 19.402505 1.596790 8.264462 93 6 0 20.482981 -0.953488 6.551178 94 6 0 19.529682 -2.116896 6.169195 95 6 0 20.152719 -3.174220 5.182168 96 8 0 19.435229 -4.182026 4.982324 97 8 0 21.275261 -2.889161 4.675158 98 1 0 19.965075 2.439373 8.691985 99 1 0 18.345312 1.755828 8.520114 100 1 0 19.727760 0.687307 8.778512 101 1 0 18.486163 8.899237 3.751105 102 1 0 16.764136 8.526855 3.849617 103 1 0 17.668698 8.909846 5.320486 104 1 0 20.619413 4.251403 -2.729844 105 1 0 18.896172 4.385185 -3.070065 106 1 0 19.904790 5.842300 -2.993080 107 1 0 20.322720 -1.200379 -1.536227 108 1 0 20.617383 0.460999 -2.151138 109 1 0 21.959354 -0.513592 -1.548355 110 1 0 19.192898 -2.655754 7.062981 111 1 0 18.616443 -1.732055 5.698396 112 1 0 16.235549 8.015442 6.775189 113 1 0 15.712307 6.347060 7.057703 114 1 0 16.281942 7.340746 8.417089 115 1 0 17.819993 6.894609 -2.811778 116 1 0 16.628706 6.977480 -1.507955 117 1 0 17.277145 8.477477 -2.212125 118 1 0 19.518075 -3.750846 1.686034 119 1 0 18.846933 -2.256209 2.285455 120 1 0 21.451641 -1.218697 6.105899 121 1 0 20.620391 -0.911225 7.639783 122 1 0 21.218335 -2.450368 0.359641 123 1 0 21.367796 -2.330650 2.131790 124 1 0 18.671490 3.960281 7.218706 125 1 0 18.238401 7.468025 1.901653 126 1 0 20.304027 2.454194 -1.487656 127 1 0 20.691433 -1.021961 3.838530 128 1 0 17.987707 5.701743 7.751745 129 1 0 18.297601 8.054762 -0.014784 130 6 0 15.578940 -2.426919 3.698058 131 8 0 14.841720 -2.051163 4.614311 132 6 0 16.361292 -3.728335 3.749891 133 1 0 15.750381 -4.479342 4.261031 134 1 0 16.626808 -4.077840 2.746959 135 1 0 17.301285 -3.633273 4.315096 136 7 0 13.167459 -1.792519 1.553771 137 1 0 13.822013 -2.560215 1.617721 138 1 0 12.180720 -1.980632 1.459677 139 6 0 21.524018 11.998114 0.431889 140 8 0 21.410939 12.207652 1.631823 141 6 0 21.546447 13.125030 -0.592637 142 1 0 21.948797 14.023890 -0.121052 143 1 0 22.138455 12.875835 -1.479408 144 1 0 20.520721 13.340955 -0.916282 145 7 0 23.559471 9.593213 1.646075 146 1 0 24.273164 9.375278 2.346279 147 1 0 23.812008 10.131296 0.830484 148 6 0 21.802623 10.518896 5.873176 149 8 0 22.913805 10.745210 6.346426 150 6 0 21.055320 11.521401 5.011457 151 1 0 21.458123 11.521115 3.994016 152 1 0 19.983047 11.309961 4.946769 153 1 0 21.204313 12.518946 5.433612 154 7 0 26.041026 8.420720 5.781959 155 1 0 25.585496 8.075606 6.628370 156 1 0 26.514756 9.314382 5.832207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333196 0.0149236 0.0135339 Leave Link 202 at Tue Apr 1 16:39:23 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18760.0787629760 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 16:39:23 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75198 LenP2D= 218509. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1315 1300 1300 1301 1315 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 16:39:27 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 16:39:27 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.002675 0.000879 0.013599 Rot= 1.000000 -0.000012 -0.000170 -0.000007 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98902129981 Leave Link 401 at Tue Apr 1 16:39:38 2025, MaxMem= 4026531840 cpu: 187.9 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86498963188 DIIS: error= 3.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86498963188 IErMin= 1 ErrMin= 3.59D-03 ErrMax= 3.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-03 BMatP= 7.39D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.834 Goal= None Shift= 0.000 GapD= 0.834 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.37D-04 MaxDP=2.31D-02 OVMax= 1.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 1.00D+00 E= -5072.88019595184 Delta-E= -0.015206319953 Rises=F Damp=F DIIS: error= 5.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88019595184 IErMin= 2 ErrMin= 5.67D-04 ErrMax= 5.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 7.39D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.67D-03 Coeff-Com: -0.770D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.765D-01 0.108D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=3.60D-03 DE=-1.52D-02 OVMax= 3.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 1.07D+00 E= -5072.88031977445 Delta-E= -0.000123822618 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88031977445 IErMin= 3 ErrMin= 2.19D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-05 BMatP= 9.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.486D-01 0.597D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.484D-01 0.596D+00 0.453D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.91D-06 MaxDP=1.22D-03 DE=-1.24D-04 OVMax= 2.69D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.62D-06 CP: 1.00D+00 1.08D+00 6.56D-01 E= -5072.88036447828 Delta-E= -0.000044703829 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88036447828 IErMin= 3 ErrMin= 2.19D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 8.36D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.274D-01 0.319D+00 0.370D+00 0.339D+00 Coeff-En: 0.000D+00 0.000D+00 0.309D+00 0.691D+00 Coeff: -0.273D-01 0.318D+00 0.370D+00 0.340D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.31D-03 DE=-4.47D-05 OVMax= 2.30D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.99D-06 CP: 1.00D+00 1.08D+00 6.84D-01 5.26D-01 E= -5072.88038325406 Delta-E= -0.000018775780 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88038325406 IErMin= 5 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 4.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.129D-01 0.142D+00 0.232D+00 0.330D+00 0.309D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.312D+00 0.688D+00 Coeff: -0.129D-01 0.141D+00 0.232D+00 0.330D+00 0.310D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=6.40D-04 DE=-1.88D-05 OVMax= 1.04D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 6.94D-01 5.69D-01 4.68D-01 E= -5072.88039399473 Delta-E= -0.000010740667 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88039399473 IErMin= 6 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.286D-01 0.806D-01 0.156D+00 0.225D+00 0.513D+00 Coeff: -0.303D-02 0.286D-01 0.806D-01 0.156D+00 0.225D+00 0.513D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.08D-04 DE=-1.07D-05 OVMax= 4.12D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.60D-07 CP: 1.00D+00 1.08D+00 7.00D-01 6.08D-01 5.30D-01 CP: 6.77D-01 E= -5072.88039480462 Delta-E= -0.000000809890 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88039480462 IErMin= 7 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-04-0.460D-02 0.168D-01 0.544D-01 0.107D+00 0.364D+00 Coeff-Com: 0.463D+00 Coeff: 0.991D-04-0.460D-02 0.168D-01 0.544D-01 0.107D+00 0.364D+00 Coeff: 0.463D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.42D-07 MaxDP=1.12D-04 DE=-8.10D-07 OVMax= 3.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.96D-07 CP: 1.00D+00 1.08D+00 7.07D-01 6.04D-01 5.53D-01 CP: 8.05D-01 6.57D-01 E= -5072.88039506292 Delta-E= -0.000000258304 Rises=F Damp=F DIIS: error= 8.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88039506292 IErMin= 8 ErrMin= 8.64D-06 ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-03-0.913D-02-0.305D-02 0.110D-01 0.365D-01 0.176D+00 Coeff-Com: 0.357D+00 0.431D+00 Coeff: 0.664D-03-0.913D-02-0.305D-02 0.110D-01 0.365D-01 0.176D+00 Coeff: 0.357D+00 0.431D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=8.20D-05 DE=-2.58D-07 OVMax= 1.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.08D+00 7.07D-01 6.13D-01 5.60D-01 CP: 8.27D-01 8.89D-01 8.74D-01 E= -5072.88039517829 Delta-E= -0.000000115364 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88039517829 IErMin= 9 ErrMin= 5.05D-06 ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.430D-02-0.791D-02-0.119D-01-0.145D-01-0.167D-01 Coeff-Com: 0.621D-01 0.266D+00 0.726D+00 Coeff: 0.395D-03-0.430D-02-0.791D-02-0.119D-01-0.145D-01-0.167D-01 Coeff: 0.621D-01 0.266D+00 0.726D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=1.13D-04 DE=-1.15D-07 OVMax= 1.87D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.08D+00 7.08D-01 6.16D-01 5.74D-01 CP: 8.75D-01 1.03D+00 1.28D+00 1.17D+00 E= -5072.88039523997 Delta-E= -0.000000061678 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88039523997 IErMin=10 ErrMin= 3.55D-06 ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.276D-02-0.552D-02-0.202D-01-0.427D-01-0.151D+00 Coeff-Com: -0.212D+00-0.631D-01 0.723D+00 0.769D+00 Coeff: -0.117D-03 0.276D-02-0.552D-02-0.202D-01-0.427D-01-0.151D+00 Coeff: -0.212D+00-0.631D-01 0.723D+00 0.769D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=1.48D-04 DE=-6.17D-08 OVMax= 2.42D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 8.93D-08 CP: 1.00D+00 1.08D+00 7.09D-01 6.21D-01 5.85D-01 CP: 9.38D-01 1.25D+00 1.69D+00 1.91D+00 9.50D-01 E= -5072.88039528941 Delta-E= -0.000000049440 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88039528941 IErMin=11 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 8.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03 0.382D-02-0.102D-02-0.106D-01-0.265D-01-0.107D+00 Coeff-Com: -0.185D+00-0.149D+00 0.258D+00 0.573D+00 0.645D+00 Coeff: -0.242D-03 0.382D-02-0.102D-02-0.106D-01-0.265D-01-0.107D+00 Coeff: -0.185D+00-0.149D+00 0.258D+00 0.573D+00 0.645D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=8.39D-05 DE=-4.94D-08 OVMax= 1.27D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 1.00D+00 1.08D+00 7.10D-01 6.23D-01 5.93D-01 CP: 9.69D-01 1.36D+00 1.94D+00 2.23D+00 1.35D+00 CP: 8.26D-01 E= -5072.88039530180 Delta-E= -0.000000012398 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88039530180 IErMin=12 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.197D-02 0.445D-03-0.290D-02-0.883D-02-0.393D-01 Coeff-Com: -0.790D-01-0.859D-01 0.184D-01 0.220D+00 0.435D+00 0.541D+00 Coeff: -0.136D-03 0.197D-02 0.445D-03-0.290D-02-0.883D-02-0.393D-01 Coeff: -0.790D-01-0.859D-01 0.184D-01 0.220D+00 0.435D+00 0.541D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=2.58D-05 DE=-1.24D-08 OVMax= 3.08D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 1.08D+00 7.10D-01 6.24D-01 5.95D-01 CP: 9.77D-01 1.38D+00 2.01D+00 2.34D+00 1.39D+00 CP: 1.03D+00 7.43D-01 E= -5072.88039530268 Delta-E= -0.000000000877 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88039530268 IErMin=13 ErrMin= 3.40D-07 ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 6.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-04 0.644D-03 0.509D-03 0.745D-04-0.105D-02-0.639D-02 Coeff-Com: -0.188D-01-0.306D-01-0.383D-01 0.396D-01 0.177D+00 0.387D+00 Coeff-Com: 0.490D+00 Coeff: -0.490D-04 0.644D-03 0.509D-03 0.745D-04-0.105D-02-0.639D-02 Coeff: -0.188D-01-0.306D-01-0.383D-01 0.396D-01 0.177D+00 0.387D+00 Coeff: 0.490D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=8.81D-06 DE=-8.77D-10 OVMax= 1.12D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.08D+00 7.10D-01 6.24D-01 5.95D-01 CP: 9.79D-01 1.39D+00 2.02D+00 2.37D+00 1.43D+00 CP: 1.06D+00 9.48D-01 7.10D-01 E= -5072.88039530416 Delta-E= -0.000000001481 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88039530416 IErMin=14 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-05-0.142D-03 0.253D-03 0.100D-02 0.201D-02 0.770D-02 Coeff-Com: 0.110D-01 0.370D-02-0.355D-01-0.397D-01-0.266D-02 0.123D+00 Coeff-Com: 0.375D+00 0.554D+00 Coeff: 0.589D-05-0.142D-03 0.253D-03 0.100D-02 0.201D-02 0.770D-02 Coeff: 0.110D-01 0.370D-02-0.355D-01-0.397D-01-0.266D-02 0.123D+00 Coeff: 0.375D+00 0.554D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=5.47D-06 DE=-1.48D-09 OVMax= 7.18D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 1.00D+00 1.08D+00 7.10D-01 6.24D-01 5.95D-01 CP: 9.80D-01 1.40D+00 2.03D+00 2.38D+00 1.45D+00 CP: 1.10D+00 1.01D+00 1.02D+00 8.32D-01 E= -5072.88039530348 Delta-E= 0.000000000677 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88039530416 IErMin=15 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 5.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.275D-03 0.529D-04 0.722D-03 0.176D-02 0.735D-02 Coeff-Com: 0.130D-01 0.107D-01-0.160D-01-0.396D-01-0.479D-01-0.103D-01 Coeff-Com: 0.146D+00 0.404D+00 0.530D+00 Coeff: 0.172D-04-0.275D-03 0.529D-04 0.722D-03 0.176D-02 0.735D-02 Coeff: 0.130D-01 0.107D-01-0.160D-01-0.396D-01-0.479D-01-0.103D-01 Coeff: 0.146D+00 0.404D+00 0.530D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.07D-09 MaxDP=3.07D-06 DE= 6.77D-10 OVMax= 3.88D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.42D-09 CP: 1.00D+00 1.08D+00 7.10D-01 6.24D-01 5.95D-01 CP: 9.81D-01 1.40D+00 2.03D+00 2.39D+00 1.45D+00 CP: 1.12D+00 1.06D+00 1.09D+00 1.17D+00 1.02D+00 E= -5072.88039530304 Delta-E= 0.000000000447 Rises=F Damp=F DIIS: error= 8.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88039530416 IErMin=16 ErrMin= 8.38D-08 ErrMax= 8.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-05-0.887D-04-0.101D-03-0.938D-04-0.973D-05 0.314D-03 Coeff-Com: 0.196D-02 0.451D-02 0.917D-02-0.253D-02-0.274D-01-0.731D-01 Coeff-Com: -0.111D+00-0.521D-01 0.327D+00 0.924D+00 Coeff: 0.715D-05-0.887D-04-0.101D-03-0.938D-04-0.973D-05 0.314D-03 Coeff: 0.196D-02 0.451D-02 0.917D-02-0.253D-02-0.274D-01-0.731D-01 Coeff: -0.111D+00-0.521D-01 0.327D+00 0.924D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=3.77D-06 DE= 4.47D-10 OVMax= 4.74D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.73D-09 CP: 1.00D+00 1.08D+00 7.10D-01 6.24D-01 5.95D-01 CP: 9.81D-01 1.40D+00 2.03D+00 2.39D+00 1.46D+00 CP: 1.14D+00 1.13D+00 1.26D+00 1.43D+00 1.60D+00 CP: 1.32D+00 E= -5072.88039530476 Delta-E= -0.000000001721 Rises=F Damp=F DIIS: error= 4.67D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.88039530476 IErMin=17 ErrMin= 4.67D-08 ErrMax= 4.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 4.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-05 0.686D-04-0.104D-03-0.432D-03-0.885D-03-0.342D-02 Coeff-Com: -0.503D-02-0.188D-02 0.149D-01 0.179D-01 0.325D-02-0.506D-01 Coeff-Com: -0.158D+00-0.244D+00-0.182D-01 0.718D+00 0.729D+00 Coeff: -0.300D-05 0.686D-04-0.104D-03-0.432D-03-0.885D-03-0.342D-02 Coeff: -0.503D-02-0.188D-02 0.149D-01 0.179D-01 0.325D-02-0.506D-01 Coeff: -0.158D+00-0.244D+00-0.182D-01 0.718D+00 0.729D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.83D-09 MaxDP=2.76D-06 DE=-1.72D-09 OVMax= 3.79D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.53D-09 CP: 1.00D+00 1.08D+00 7.10D-01 6.24D-01 5.96D-01 CP: 9.81D-01 1.40D+00 2.04D+00 2.39D+00 1.46D+00 CP: 1.15D+00 1.17D+00 1.37D+00 1.66D+00 1.99D+00 CP: 1.86D+00 1.06D+00 E= -5072.88039530356 Delta-E= 0.000000001201 Rises=F Damp=F DIIS: error= 1.72D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.88039530476 IErMin=18 ErrMin= 1.72D-08 ErrMax= 1.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-13 BMatP= 2.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-05 0.647D-04-0.329D-04-0.222D-03-0.521D-03-0.206D-02 Coeff-Com: -0.347D-02-0.238D-02 0.608D-02 0.111D-01 0.953D-02-0.831D-02 Coeff-Com: -0.606D-01-0.128D+00-0.109D+00 0.163D+00 0.430D+00 0.694D+00 Coeff: -0.370D-05 0.647D-04-0.329D-04-0.222D-03-0.521D-03-0.206D-02 Coeff: -0.347D-02-0.238D-02 0.608D-02 0.111D-01 0.953D-02-0.831D-02 Coeff: -0.606D-01-0.128D+00-0.109D+00 0.163D+00 0.430D+00 0.694D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=1.02D-06 DE= 1.20D-09 OVMax= 1.56D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 6.93D-10 CP: 1.00D+00 1.08D+00 7.10D-01 6.24D-01 5.96D-01 CP: 9.81D-01 1.40D+00 2.04D+00 2.40D+00 1.46D+00 CP: 1.16D+00 1.18D+00 1.40D+00 1.74D+00 2.16D+00 CP: 2.08D+00 1.26D+00 9.20D-01 E= -5072.88039530325 Delta-E= 0.000000000306 Rises=F Damp=F DIIS: error= 7.39D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -5072.88039530476 IErMin=19 ErrMin= 7.39D-09 ErrMax= 7.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 5.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-05 0.273D-04-0.191D-05-0.587D-04-0.160D-03-0.648D-03 Coeff-Com: -0.122D-02-0.114D-02 0.103D-02 0.357D-02 0.533D-02 0.434D-02 Coeff-Com: -0.830D-02-0.346D-01-0.634D-01-0.307D-01 0.134D+00 0.421D+00 Coeff-Com: 0.571D+00 Coeff: -0.173D-05 0.273D-04-0.191D-05-0.587D-04-0.160D-03-0.648D-03 Coeff: -0.122D-02-0.114D-02 0.103D-02 0.357D-02 0.533D-02 0.434D-02 Coeff: -0.830D-02-0.346D-01-0.634D-01-0.307D-01 0.134D+00 0.421D+00 Coeff: 0.571D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.49D-10 MaxDP=2.38D-07 DE= 3.06D-10 OVMax= 3.92D-07 SCF Done: E(RB3LYP) = -5072.88039530 A.U. after 19 cycles NFock= 19 Conv=0.75D-09 -V/T= 2.0158 KE= 4.994033955195D+03 PE=-4.950404804303D+04 EE= 2.067705492955D+04 Leave Link 502 at Tue Apr 1 16:46:57 2025, MaxMem= 4026531840 cpu: 7891.9 elap: 439.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 16:46:57 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75198 LenP2D= 218509. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 16:46:58 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 16:46:58 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 16:48:17 2025, MaxMem= 4026531840 cpu: 1415.0 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05578239D+01 5.36905236D-01-1.30533578D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000601652 0.000305834 0.000605234 2 1 -0.000371760 -0.000188653 -0.000365286 3 6 0.000350041 -0.000096433 0.000381079 4 1 -0.000116378 -0.000163734 -0.000190309 5 6 0.000026588 -0.000548214 0.000191378 6 1 -0.000120159 0.000071341 -0.000172280 7 1 -0.000105174 0.000047663 -0.000158555 8 6 0.000325917 -0.000263182 -0.000076842 9 1 -0.000193982 -0.000046620 -0.000004306 10 1 -0.000058108 0.000106725 0.000025065 11 16 -0.000061504 0.000320966 0.000296926 12 6 0.000096409 -0.000114467 -0.000136540 13 1 -0.000002719 0.000077141 0.000019496 14 1 -0.000059483 -0.000027357 0.000044173 15 1 -0.000020421 0.000006129 0.000013605 16 6 -0.000407405 0.002166135 0.000519009 17 8 0.000651415 -0.000750855 -0.000093649 18 7 -0.000888202 -0.000412131 -0.000083160 19 1 0.000363881 0.000172559 0.000199658 20 6 0.000089636 0.000474678 -0.000012794 21 1 0.000108209 -0.000100812 0.000049079 22 6 0.000362180 0.000409248 -0.000267135 23 1 0.000077046 -0.000247955 0.000081238 24 1 -0.000152958 0.000008547 0.000016938 25 16 -0.000982876 -0.000393240 0.000362552 26 6 0.001193503 0.000227232 -0.000210816 27 8 -0.000333546 -0.000381298 0.000362399 28 7 0.000030228 0.000611284 -0.000424724 29 1 -0.000072610 -0.000068324 0.000121973 30 6 -0.000089563 -0.000316335 0.000388101 31 1 -0.000032163 -0.000091130 0.000023185 32 6 0.000341548 0.000001938 -0.000330133 33 1 -0.000016966 0.000020245 0.000090219 34 1 -0.000053782 -0.000054122 0.000021022 35 16 -0.000024421 0.000154620 0.000015175 36 6 0.000165208 0.000516418 0.000143824 37 8 -0.000505456 -0.000242259 0.000070900 38 7 -0.000281057 -0.000277294 -0.000205576 39 1 0.000225931 0.000050482 0.000002561 40 6 0.000035539 0.000169858 -0.000125611 41 1 0.000008128 -0.000064174 -0.000000968 42 6 0.000165831 -0.000048515 0.000112523 43 1 0.000027179 0.000037713 0.000027129 44 1 -0.000113273 -0.000022887 0.000008752 45 6 -0.000432562 0.000326327 -0.000134794 46 7 -0.000069341 -0.000387272 -0.000038406 47 1 0.000044399 0.000069749 -0.000051713 48 6 0.000297344 0.000374409 0.000026903 49 1 -0.000049344 -0.000006962 -0.000002257 50 7 0.000137737 -0.000855180 0.000147037 51 6 0.000122459 0.000203560 0.000077464 52 1 -0.000046169 -0.000012404 -0.000078330 53 6 -0.000298377 0.000349027 -0.000176661 54 8 0.000034724 -0.000186526 -0.000034592 55 26 -0.000465012 0.000446557 -0.000337324 56 6 0.000125017 -0.000213827 -0.000538819 57 6 -0.000122906 0.000090271 -0.000346357 58 6 0.000072652 -0.000034056 0.000480849 59 6 -0.000034728 -0.000089336 0.000117304 60 7 0.000097351 0.000062008 0.000276618 61 6 -0.000130589 0.000537286 0.001096948 62 6 0.000001200 -0.000327065 -0.001396530 63 6 -0.000704270 -0.000568798 0.000398470 64 6 0.000246489 -0.000128832 -0.000263555 65 6 0.002350880 -0.001722685 0.001944409 66 6 0.000049102 0.000012767 0.000412901 67 6 -0.000385189 0.000055982 -0.000583432 68 6 0.001897856 -0.000654766 -0.000321585 69 8 0.000051345 0.000586584 0.000520626 70 8 -0.001485272 0.000303894 0.000556450 71 7 0.000155893 -0.000387934 0.000035798 72 6 0.000173450 -0.000143118 0.000324219 73 6 0.000089990 0.000334311 -0.000071210 74 6 -0.000027579 -0.000435991 -0.000010906 75 6 -0.000280350 0.000414628 -0.000238347 76 6 -0.000057459 -0.000056162 0.000085573 77 6 0.000972752 0.000516626 -0.000193818 78 6 -0.000013174 0.000002540 -0.000123794 79 7 0.000387247 -0.000008507 0.000167886 80 6 -0.000203152 -0.000296696 -0.000730623 81 6 0.000031815 0.000106124 0.000208584 82 6 -0.000141045 0.000249076 -0.000217178 83 6 0.000094457 -0.000017659 0.000104728 84 6 -0.000172532 -0.000021504 0.000242953 85 6 -0.000106927 -0.000006551 0.000103205 86 6 0.000056493 -0.000082967 -0.000030657 87 7 0.000393789 -0.000272389 -0.000127450 88 6 -0.000194949 0.000280001 -0.000159377 89 6 0.000168584 -0.000020854 0.000207431 90 6 -0.000184620 -0.000197666 -0.000306165 91 6 -0.000028232 0.000230339 0.000444986 92 6 -0.000105963 -0.000037653 -0.000048928 93 6 0.000138927 0.000171502 0.000057053 94 6 0.000640167 -0.000665207 -0.000006420 95 6 -0.002228547 0.000470360 -0.001231446 96 8 0.000588719 0.000140218 0.000830872 97 8 0.001252087 0.000194204 0.000286224 98 1 0.000021933 -0.000016010 0.000005471 99 1 0.000017225 -0.000008508 -0.000039267 100 1 -0.000017286 0.000005434 0.000003812 101 1 -0.000046310 0.000033457 -0.000053713 102 1 0.000027201 0.000004927 -0.000060553 103 1 0.000119917 -0.000078492 -0.000033449 104 1 -0.000006542 -0.000014341 -0.000009300 105 1 -0.000006321 0.000025870 0.000014430 106 1 -0.000003005 0.000033375 -0.000000745 107 1 -0.000684822 0.001574230 -0.001498436 108 1 -0.001614079 0.000156319 -0.000277023 109 1 -0.000243294 0.000682402 -0.000119831 110 1 -0.000040447 0.000032088 0.000310713 111 1 -0.000054051 -0.000182298 0.000058401 112 1 -0.000004931 0.000018651 -0.000036519 113 1 -0.000011969 0.000012843 -0.000001807 114 1 0.000029274 -0.000016193 -0.000013508 115 1 0.000009018 -0.000005468 -0.000020697 116 1 -0.000041250 0.000020130 -0.000004662 117 1 -0.000026980 -0.000002527 -0.000000113 118 1 -0.000034902 0.000034446 0.000090017 119 1 -0.000131807 0.000049648 0.000051578 120 1 -0.000098993 0.000038810 -0.000053470 121 1 -0.000041040 -0.000002088 0.000018403 122 1 0.000154540 -0.000091061 0.000348304 123 1 0.000044176 0.000028902 -0.000149092 124 1 0.000089347 -0.000010215 -0.000025565 125 1 0.000002536 -0.000046373 -0.000048517 126 1 0.000247728 -0.000406509 -0.000149086 127 1 -0.000035979 0.000051733 0.000159529 128 1 -0.000023970 0.000022252 0.000032887 129 1 -0.000012101 -0.000060835 0.000036608 130 6 -0.000250774 0.000733795 -0.000280732 131 8 0.000081166 -0.000148275 -0.000135440 132 6 0.000870492 -0.000093655 -0.000530785 133 1 -0.000291876 -0.000221010 -0.000025508 134 1 -0.000172176 -0.000131063 0.000087439 135 1 -0.000490077 0.000199537 0.000056067 136 7 -0.000166378 -0.000964737 -0.000414461 137 1 -0.000011106 -0.000221241 0.000034396 138 1 -0.000075442 -0.000120303 -0.000103793 139 6 0.000176381 0.000032600 0.000007459 140 8 -0.000058214 -0.000045975 0.000055656 141 6 -0.000184060 -0.000058268 -0.000025590 142 1 0.000077786 -0.000032582 -0.000003089 143 1 0.000023337 0.000053380 -0.000033695 144 1 0.000030852 0.000018149 -0.000012645 145 7 -0.000535444 0.000057323 0.000390895 146 1 -0.000145047 -0.000066583 -0.000064819 147 1 0.000050834 -0.000189426 -0.000173916 148 6 -0.000557213 -0.000532900 -0.000570256 149 8 0.000463359 0.000286429 0.000392296 150 6 0.000021234 -0.000490047 0.000078884 151 1 0.000121972 0.000001200 -0.000118096 152 1 -0.000051889 0.000168650 0.000240016 153 1 -0.000008173 0.000114182 -0.000117521 154 7 0.000828261 -0.000337568 -0.000350742 155 1 0.000015311 0.000135275 0.000178256 156 1 -0.000232673 0.000241967 0.000215602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350880 RMS 0.000399415 Leave Link 716 at Tue Apr 1 16:48:17 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002676000 RMS 0.000336690 Search for a local minimum. Step number 38 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33669D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 DE= -1.16D-04 DEPred=-1.53D-04 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 3.2000D+00 1.7713D+00 Trust test= 7.56D-01 RLast= 5.90D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 ITU= 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00056 0.00079 0.00109 0.00231 0.00252 Eigenvalues --- 0.00259 0.00267 0.00278 0.00294 0.00302 Eigenvalues --- 0.00316 0.00329 0.00361 0.00380 0.00425 Eigenvalues --- 0.00445 0.00509 0.00542 0.00571 0.00610 Eigenvalues --- 0.00683 0.00739 0.00755 0.00768 0.00782 Eigenvalues --- 0.00787 0.00835 0.00918 0.00945 0.00985 Eigenvalues --- 0.01059 0.01075 0.01101 0.01135 0.01184 Eigenvalues --- 0.01221 0.01263 0.01314 0.01334 0.01356 Eigenvalues --- 0.01360 0.01394 0.01421 0.01430 0.01453 Eigenvalues --- 0.01478 0.01498 0.01525 0.01556 0.01566 Eigenvalues --- 0.01584 0.01613 0.01633 0.01651 0.01675 Eigenvalues --- 0.01707 0.01755 0.01795 0.01862 0.01906 Eigenvalues --- 0.01922 0.01942 0.01953 0.01966 0.01975 Eigenvalues --- 0.02006 0.02019 0.02030 0.02045 0.02069 Eigenvalues --- 0.02086 0.02111 0.02131 0.02147 0.02159 Eigenvalues --- 0.02185 0.02218 0.02251 0.02270 0.02309 Eigenvalues --- 0.02335 0.02425 0.02430 0.02466 0.02496 Eigenvalues --- 0.02637 0.02706 0.02831 0.02963 0.03062 Eigenvalues --- 0.03321 0.03328 0.03472 0.03544 0.03693 Eigenvalues --- 0.03885 0.03930 0.04142 0.04237 0.04244 Eigenvalues --- 0.04350 0.04380 0.04509 0.04634 0.04709 Eigenvalues --- 0.04757 0.04807 0.04922 0.04978 0.05032 Eigenvalues --- 0.05080 0.05141 0.05170 0.05340 0.05341 Eigenvalues --- 0.05352 0.05355 0.05435 0.05471 0.05595 Eigenvalues --- 0.05619 0.05672 0.05676 0.05682 0.05780 Eigenvalues --- 0.05830 0.05928 0.05983 0.06184 0.06279 Eigenvalues --- 0.06372 0.06441 0.06580 0.06742 0.06790 Eigenvalues --- 0.06887 0.06961 0.06977 0.07002 0.07018 Eigenvalues --- 0.07048 0.07070 0.07074 0.07175 0.07183 Eigenvalues --- 0.07191 0.07205 0.07373 0.07400 0.07411 Eigenvalues --- 0.07472 0.07528 0.07777 0.07957 0.08017 Eigenvalues --- 0.08375 0.08742 0.09019 0.09147 0.09456 Eigenvalues --- 0.09582 0.09726 0.09770 0.09788 0.09955 Eigenvalues --- 0.10191 0.10734 0.11208 0.11524 0.11642 Eigenvalues --- 0.11872 0.12196 0.12586 0.12901 0.13077 Eigenvalues --- 0.13142 0.13340 0.13431 0.13501 0.13596 Eigenvalues --- 0.13665 0.14106 0.14285 0.14776 0.15279 Eigenvalues --- 0.15359 0.15531 0.15808 0.15825 0.15901 Eigenvalues --- 0.15934 0.15965 0.15977 0.15984 0.15992 Eigenvalues --- 0.15995 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16005 0.16007 0.16009 0.16012 Eigenvalues --- 0.16017 0.16022 0.16037 0.16045 0.16064 Eigenvalues --- 0.16097 0.16108 0.16164 0.16226 0.16303 Eigenvalues --- 0.16375 0.16577 0.16853 0.17292 0.17496 Eigenvalues --- 0.17584 0.17743 0.18041 0.18378 0.18819 Eigenvalues --- 0.18898 0.19142 0.19386 0.19431 0.19721 Eigenvalues --- 0.19877 0.20008 0.20396 0.20676 0.21150 Eigenvalues --- 0.21361 0.21646 0.22118 0.22301 0.22526 Eigenvalues --- 0.22630 0.22834 0.22877 0.22902 0.23035 Eigenvalues --- 0.23491 0.23557 0.23644 0.23717 0.23761 Eigenvalues --- 0.23802 0.23831 0.24046 0.24166 0.24217 Eigenvalues --- 0.24264 0.24442 0.24640 0.24754 0.24808 Eigenvalues --- 0.24835 0.24853 0.24866 0.24915 0.24921 Eigenvalues --- 0.24930 0.24952 0.24962 0.24969 0.24982 Eigenvalues --- 0.24985 0.24990 0.24995 0.24998 0.25003 Eigenvalues --- 0.25027 0.25060 0.25174 0.25282 0.25450 Eigenvalues --- 0.25981 0.26590 0.26924 0.27135 0.27331 Eigenvalues --- 0.27667 0.27893 0.28062 0.28198 0.28334 Eigenvalues --- 0.28410 0.28493 0.28636 0.28663 0.28733 Eigenvalues --- 0.29449 0.29485 0.29657 0.30056 0.30576 Eigenvalues --- 0.30759 0.31089 0.31112 0.31387 0.31657 Eigenvalues --- 0.31757 0.32011 0.32236 0.32424 0.32466 Eigenvalues --- 0.32522 0.32639 0.32664 0.33418 0.33718 Eigenvalues --- 0.33866 0.33882 0.33894 0.33906 0.33930 Eigenvalues --- 0.33949 0.33954 0.33961 0.33966 0.33973 Eigenvalues --- 0.33981 0.33994 0.34033 0.34102 0.34124 Eigenvalues --- 0.34142 0.34170 0.34175 0.34210 0.34225 Eigenvalues --- 0.34238 0.34245 0.34261 0.34267 0.34308 Eigenvalues --- 0.34318 0.34322 0.34334 0.34346 0.34353 Eigenvalues --- 0.34366 0.34372 0.34374 0.34402 0.34411 Eigenvalues --- 0.34419 0.34423 0.34435 0.34441 0.34450 Eigenvalues --- 0.34456 0.34493 0.34502 0.34523 0.34540 Eigenvalues --- 0.34567 0.34607 0.34629 0.34644 0.34657 Eigenvalues --- 0.34667 0.34671 0.34735 0.34741 0.34921 Eigenvalues --- 0.35080 0.35304 0.35495 0.35569 0.35589 Eigenvalues --- 0.35644 0.36128 0.36194 0.36323 0.36550 Eigenvalues --- 0.37337 0.37414 0.37747 0.37823 0.38021 Eigenvalues --- 0.38855 0.38885 0.39375 0.39824 0.40347 Eigenvalues --- 0.41251 0.41721 0.41820 0.42533 0.43604 Eigenvalues --- 0.43960 0.44355 0.44671 0.44991 0.45241 Eigenvalues --- 0.45370 0.45474 0.45647 0.45934 0.45993 Eigenvalues --- 0.46008 0.46077 0.46108 0.46841 0.47623 Eigenvalues --- 0.48266 0.48428 0.48571 0.48823 0.49021 Eigenvalues --- 0.49148 0.49394 0.49998 0.51168 0.51321 Eigenvalues --- 0.52058 0.52118 0.52451 0.52584 0.53090 Eigenvalues --- 0.54026 0.54488 0.57997 0.58531 0.62792 Eigenvalues --- 0.68094 0.71655 0.77731 0.82427 0.82855 Eigenvalues --- 0.85216 0.88457 0.89703 0.90881 0.91282 Eigenvalues --- 0.91707 0.92332 0.93031 1.35379 1.53632 Eigenvalues --- 4.80353 26.24569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.13141931D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.16D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1079581567D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 7.40D-07 Info= 0 Equed=N FErr= 9.84D-11 BErr= 7.87D-17 Old DIIS coefficients: 0.97025 -0.46471 -0.79431 0.09143 0.22000 Old DIIS coefficients: 0.63058 0.91628 -2.88753 1.29507 1.02294 DidBck=T Rises=F RFO-DIIS coefs: 0.74874 -0.35861 -0.61297 0.07056 0.16977 RFO-DIIS coefs: 0.48662 0.70709 -2.00000 0.99941 0.78940 Iteration 1 RMS(Cart)= 0.09553711 RMS(Int)= 0.02837615 Iteration 2 RMS(Cart)= 0.02672674 RMS(Int)= 0.01040741 Iteration 3 RMS(Cart)= 0.01430773 RMS(Int)= 0.00088671 Iteration 4 RMS(Cart)= 0.00091749 RMS(Int)= 0.00006977 Iteration 5 RMS(Cart)= 0.00000287 RMS(Int)= 0.00006974 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006974 ITry= 1 IFail=0 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98136 0.00009 0.00400 -0.00041 0.00359 1.98495 R2 2.74655 -0.00048 -0.00262 -0.00017 -0.00279 2.74377 R3 2.58741 -0.00085 -0.00274 -0.00059 -0.00333 2.58408 R4 2.07168 -0.00025 -0.00101 0.00022 -0.00079 2.07088 R5 2.91742 -0.00059 -0.00210 0.00033 -0.00177 2.91565 R6 2.91742 0.00001 -0.00003 -0.00046 -0.00049 2.91693 R7 2.07414 0.00007 0.00032 0.00005 0.00037 2.07451 R8 2.06897 0.00015 0.00105 -0.00026 0.00078 2.06975 R9 2.89140 0.00017 -0.00014 -0.00019 -0.00034 2.89106 R10 2.06231 -0.00008 -0.00045 -0.00008 -0.00053 2.06178 R11 2.06654 -0.00001 0.00029 -0.00013 0.00017 2.06671 R12 3.48484 0.00067 0.00103 0.00042 0.00145 3.48629 R13 3.44889 -0.00002 -0.00020 0.00006 -0.00014 3.44875 R14 4.70777 0.00003 -0.00321 0.00042 -0.00280 4.70497 R15 2.06580 -0.00002 0.00005 0.00001 0.00006 2.06586 R16 2.06339 -0.00001 -0.00026 0.00007 -0.00020 2.06320 R17 2.06711 -0.00002 -0.00001 0.00001 0.00000 2.06711 R18 2.32312 -0.00100 -0.00156 0.00010 -0.00146 2.32166 R19 2.57274 0.00141 0.00536 -0.00107 0.00429 2.57703 R20 1.92027 -0.00029 -0.00114 0.00002 -0.00111 1.91916 R21 2.76739 -0.00039 -0.00256 -0.00025 -0.00281 2.76458 R22 2.60125 -0.00004 -0.00305 0.00039 -0.00266 2.59858 R23 2.06916 -0.00009 -0.00041 0.00001 -0.00040 2.06876 R24 2.91592 0.00006 0.00066 0.00007 0.00073 2.91665 R25 2.90528 0.00044 0.00146 -0.00006 0.00140 2.90667 R26 2.06927 0.00007 0.00006 0.00005 0.00010 2.06937 R27 2.06701 0.00003 0.00032 -0.00000 0.00031 2.06733 R28 3.46221 0.00038 -0.00034 0.00015 -0.00019 3.46202 R29 3.60414 -0.00105 -0.00966 0.00170 -0.00797 3.59617 R30 2.33138 0.00059 0.00085 0.00008 0.00093 2.33231 R31 2.54946 -0.00067 -0.00115 -0.00018 -0.00132 2.54814 R32 1.91189 0.00004 0.00042 0.00019 0.00061 1.91250 R33 2.74166 0.00034 0.00291 -0.00024 0.00268 2.74434 R34 2.58637 -0.00039 -0.00188 0.00006 -0.00182 2.58454 R35 2.07076 -0.00003 -0.00012 -0.00009 -0.00021 2.07055 R36 2.91188 -0.00012 -0.00383 0.00058 -0.00329 2.90859 R37 2.90971 -0.00019 0.00158 -0.00063 0.00098 2.91069 R38 2.06863 -0.00008 -0.00069 -0.00002 -0.00071 2.06792 R39 2.06541 0.00003 0.00057 -0.00004 0.00053 2.06594 R40 3.47951 0.00010 0.00054 -0.00003 0.00053 3.48004 R41 3.57518 0.00001 -0.00212 0.00129 -0.00086 3.57432 R42 2.33887 -0.00023 -0.00199 0.00019 -0.00180 2.33706 R43 2.55948 0.00030 0.00202 -0.00010 0.00191 2.56139 R44 1.93180 -0.00012 0.00030 0.00010 0.00040 1.93220 R45 2.75828 0.00018 -0.00051 -0.00028 -0.00077 2.75752 R46 2.06813 0.00004 -0.00015 0.00003 -0.00012 2.06801 R47 2.91293 -0.00017 -0.00012 -0.00001 -0.00011 2.91282 R48 2.92071 0.00039 -0.00032 -0.00007 -0.00040 2.92031 R49 2.06207 -0.00000 0.00032 0.00000 0.00032 2.06238 R50 2.07589 -0.00010 0.00003 -0.00009 -0.00005 2.07584 R51 2.82691 0.00007 0.00032 0.00004 0.00040 2.82731 R52 2.62325 0.00025 0.00070 0.00013 0.00085 2.62410 R53 2.59484 -0.00030 -0.00017 -0.00018 -0.00035 2.59450 R54 1.90671 0.00000 -0.00001 -0.00002 -0.00003 1.90668 R55 2.57250 -0.00007 -0.00055 0.00009 -0.00046 2.57204 R56 2.03995 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0.03822 -0.00585 0.03237 2.51629 D327 -1.71801 0.00000 0.03882 -0.00589 0.03294 -1.68507 D328 0.39431 -0.00002 0.03714 -0.00560 0.03154 0.42584 D329 3.13219 0.00006 -0.01324 0.00117 -0.01208 3.12012 D330 -0.01044 0.00035 -0.00332 0.00043 -0.00290 -0.01333 D331 -0.01617 0.00031 -0.00804 -0.00055 -0.00859 -0.02476 D332 3.12439 0.00060 0.00188 -0.00129 0.00059 3.12498 D333 -1.11782 -0.00066 -0.00464 -0.00306 -0.00770 -1.12552 D334 1.00739 -0.00001 -0.00466 -0.00347 -0.00813 0.99926 D335 3.13508 0.00016 -0.00924 -0.00232 -0.01156 3.12352 D336 2.03212 -0.00096 -0.01106 -0.00094 -0.01200 2.02013 D337 -2.12586 -0.00032 -0.01108 -0.00134 -0.01243 -2.13828 D338 0.00184 -0.00014 -0.01567 -0.00019 -0.01586 -0.01402 D339 1.13059 -0.00001 -0.00070 0.00008 -0.00062 1.12998 D340 -3.07691 -0.00000 -0.00015 0.00022 0.00007 -3.07683 D341 -0.99013 -0.00001 -0.00042 0.00005 -0.00037 -0.99050 D342 -1.05658 -0.00002 -0.00207 0.00005 -0.00202 -1.05860 D343 1.01911 -0.00001 -0.00152 0.00019 -0.00133 1.01778 D344 3.10588 -0.00002 -0.00179 0.00002 -0.00177 3.10411 D345 3.08010 0.00002 0.00255 -0.00107 0.00148 3.08158 D346 -1.12740 0.00004 0.00310 -0.00093 0.00217 -1.12523 D347 0.95938 0.00002 0.00282 -0.00110 0.00173 0.96111 D348 0.05260 -0.00027 -0.00395 -0.00002 -0.00395 0.04865 D349 -3.07043 -0.00018 0.00081 -0.00022 0.00060 -3.06982 D350 3.11560 -0.00026 -0.00168 -0.00018 -0.00184 3.11376 D351 -0.00742 -0.00017 0.00307 -0.00038 0.00271 -0.00471 D352 -0.03077 0.00011 -0.01011 0.00182 -0.00830 -0.03906 D353 3.08012 0.00008 -0.00169 -0.00008 -0.00178 3.07834 D354 -3.09431 0.00013 -0.01227 0.00200 -0.01028 -3.10459 D355 0.01658 0.00010 -0.00385 0.00010 -0.00376 0.01282 D356 -3.12814 0.00025 0.00358 0.00031 0.00387 -3.12427 D357 -0.01905 0.00016 0.00239 -0.00095 0.00143 -0.01761 D358 -0.00488 0.00016 -0.00109 0.00052 -0.00059 -0.00547 D359 3.10422 0.00008 -0.00227 -0.00075 -0.00303 3.10118 D360 0.01429 -0.00009 -0.00123 -0.00043 -0.00164 0.01265 D361 -3.13700 -0.00016 -0.01072 0.00117 -0.00955 3.13664 D362 -3.09239 -0.00001 -0.00007 0.00095 0.00089 -3.09150 D363 0.03950 -0.00008 -0.00957 0.00255 -0.00702 0.03248 D364 -0.84629 0.00008 0.00863 -0.00040 0.00822 -0.83808 D365 1.23500 0.00005 0.00983 -0.00038 0.00945 1.24445 D366 -2.94056 0.00011 0.01249 -0.00026 0.01222 -2.92834 D367 2.25481 -0.00002 0.00722 -0.00199 0.00524 2.26005 D368 -1.94708 -0.00005 0.00842 -0.00196 0.00646 -1.94061 D369 0.16055 0.00001 0.01108 -0.00185 0.00923 0.16978 D370 3.09086 -0.00004 0.01165 -0.00168 0.00996 3.10082 D371 -0.01984 -0.00001 0.00322 0.00022 0.00344 -0.01640 D372 -0.04175 0.00003 0.02049 -0.00316 0.01732 -0.02443 D373 3.13073 0.00007 0.01206 -0.00126 0.01080 3.14154 D374 -1.14163 0.00039 0.00748 -0.00323 0.00418 -1.13745 D375 1.00641 0.00023 0.00921 -0.00368 0.00549 1.01190 D376 3.10588 0.00027 0.01096 -0.00369 0.00723 3.11311 D377 1.98874 0.00030 -0.00352 -0.00138 -0.00498 1.98376 D378 -2.14640 0.00014 -0.00179 -0.00184 -0.00367 -2.15007 D379 -0.04693 0.00018 -0.00004 -0.00184 -0.00193 -0.04887 D380 1.15980 -0.00023 0.00041 0.00031 0.00071 1.16051 D381 -3.03862 -0.00023 -0.00049 0.00058 0.00009 -3.03853 D382 -0.95715 -0.00023 0.00001 0.00037 0.00038 -0.95677 D383 -1.06284 0.00019 0.00206 0.00044 0.00251 -1.06033 D384 1.02193 0.00019 0.00116 0.00071 0.00189 1.02381 D385 3.10340 0.00019 0.00166 0.00050 0.00218 3.10557 D386 3.10426 0.00004 0.00040 0.00029 0.00067 3.10493 D387 -1.09416 0.00004 -0.00050 0.00056 0.00005 -1.09411 D388 0.98731 0.00004 -0.00000 0.00035 0.00034 0.98765 D389 0.04001 0.00005 -0.01375 0.00284 -0.01092 0.02909 D390 -3.09694 0.00014 -0.01260 0.00177 -0.01083 -3.10777 D391 -3.13587 0.00006 -0.00026 0.00122 0.00096 -3.13491 D392 0.01037 0.00015 0.00089 0.00016 0.00105 0.01141 D393 -0.06882 -0.00018 0.01344 -0.00204 0.01138 -0.05744 D394 3.09170 -0.00026 0.01280 -0.00239 0.01041 3.10210 D395 3.10743 -0.00018 -0.00019 -0.00040 -0.00059 3.10684 D396 -0.01523 -0.00025 -0.00082 -0.00075 -0.00157 -0.01680 D397 -3.13845 0.00010 0.00050 -0.00053 -0.00004 -3.13849 D398 0.01306 0.00004 0.00153 -0.00050 0.00102 0.01408 D399 -0.00145 0.00002 -0.00064 0.00052 -0.00012 -0.00157 D400 -3.13312 -0.00004 0.00039 0.00055 0.00094 -3.13218 D401 -0.00753 -0.00016 0.00013 -0.00092 -0.00079 -0.00832 D402 -3.13781 -0.00036 -0.01156 0.00023 -0.01137 3.13400 D403 3.12362 -0.00010 -0.00098 -0.00095 -0.00192 3.12170 D404 -0.00667 -0.00030 -0.01267 0.00020 -0.01250 -0.01916 D405 -0.99462 0.00002 -0.00515 0.00060 -0.00455 -0.99917 D406 1.10026 0.00003 -0.00557 0.00074 -0.00482 1.09543 D407 -3.09434 0.00001 -0.00566 0.00066 -0.00499 -3.09934 D408 2.15912 -0.00005 -0.00388 0.00063 -0.00325 2.15587 D409 -2.02918 -0.00004 -0.00430 0.00077 -0.00353 -2.03271 D410 0.05940 -0.00005 -0.00439 0.00070 -0.00370 0.05571 D411 -3.10834 0.00020 -0.00018 0.00074 0.00056 -3.10778 D412 0.01456 0.00026 0.00043 0.00108 0.00150 0.01607 D413 0.02262 0.00038 0.01088 -0.00034 0.01050 0.03312 D414 -3.13767 0.00044 0.01148 0.00000 0.01145 -3.12622 D415 1.93091 0.00008 -0.01313 -0.00014 -0.01327 1.91764 D416 -2.28772 0.00016 -0.00870 -0.00099 -0.00969 -2.29740 D417 -0.24020 -0.00002 -0.01084 -0.00111 -0.01195 -0.25215 D418 -1.19742 -0.00014 -0.02688 0.00121 -0.02567 -1.22310 D419 0.86714 -0.00006 -0.02245 0.00036 -0.02209 0.84505 D420 2.91466 -0.00025 -0.02459 0.00023 -0.02436 2.89030 D421 1.99835 -0.00016 -0.07497 0.00705 -0.06792 1.93043 D422 -2.15611 -0.00013 -0.09079 0.00865 -0.08215 -2.23826 D423 -0.11932 -0.00009 -0.09421 0.01013 -0.08407 -0.20339 D424 -0.11139 -0.00012 -0.07990 0.00821 -0.07170 -0.18308 D425 2.01733 -0.00009 -0.09572 0.00980 -0.08592 1.93141 D426 -2.22906 -0.00004 -0.09914 0.01129 -0.08784 -2.31690 D427 -2.13053 0.00001 -0.07877 0.00807 -0.07070 -2.20123 D428 -0.00181 0.00004 -0.09459 0.00967 -0.08493 -0.08673 D429 2.03499 0.00009 -0.09801 0.01115 -0.08684 1.94814 D430 3.02005 -0.00071 0.07975 -0.01392 0.06583 3.08588 D431 -0.15159 0.00038 0.10170 -0.01272 0.08899 -0.06260 D432 0.86039 -0.00049 0.09758 -0.01653 0.08105 0.94144 D433 -2.31125 0.00060 0.11954 -0.01533 0.10421 -2.20703 D434 -1.11202 -0.00057 0.09674 -0.01586 0.08086 -1.03115 D435 1.99953 0.00052 0.11869 -0.01466 0.10402 2.10356 D436 -2.47921 0.00018 -0.00552 0.00456 -0.00096 -2.48017 D437 -0.35990 0.00006 -0.00923 0.00678 -0.00245 -0.36235 D438 1.73703 0.00028 -0.00949 0.00814 -0.00136 1.73566 D439 0.63254 -0.00003 0.00028 0.00595 0.00623 0.63877 D440 2.75185 -0.00014 -0.00343 0.00817 0.00474 2.75659 D441 -1.43441 0.00008 -0.00369 0.00952 0.00583 -1.42858 D442 -2.64019 0.00004 0.22254 -0.01140 0.21114 -2.42905 D443 -0.51147 -0.00003 0.22210 -0.01192 0.21018 -0.30129 D444 1.58642 0.00001 0.23416 -0.01234 0.22182 1.80824 D445 0.49489 0.00006 0.21679 -0.01371 0.20307 0.69796 D446 2.62361 -0.00001 0.21635 -0.01424 0.20211 2.82572 D447 -1.56169 0.00004 0.22840 -0.01466 0.21375 -1.34793 D448 -1.75681 0.00005 0.33617 -0.01553 0.32060 -1.43620 D449 0.34774 0.00018 0.33140 -0.01525 0.31618 0.66391 D450 2.46598 0.00010 0.31951 -0.01499 0.30452 2.77051 D451 1.36331 0.00003 0.34031 -0.01040 0.32987 1.69318 D452 -2.81533 0.00016 0.33554 -0.01012 0.32545 -2.48989 D453 -0.69708 0.00009 0.32364 -0.00986 0.31379 -0.38329 Item Value Threshold Converged? Maximum Force 0.002676 0.002500 NO RMS Force 0.000337 0.001667 YES Maximum Displacement 1.022239 0.010000 NO RMS Displacement 0.112854 0.006667 NO Predicted change in Energy=-8.749443D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 16:48:17 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.712207 -1.669128 2.430878 2 1 0 16.391930 -1.995293 1.699502 3 6 0 15.033512 -0.400303 2.237023 4 1 0 15.041274 0.171433 3.171891 5 6 0 15.714080 0.402822 1.109043 6 1 0 15.863085 -0.270911 0.255225 7 1 0 15.032937 1.200144 0.792935 8 6 0 17.094791 0.970495 1.443601 9 1 0 17.743658 0.182429 1.828711 10 1 0 17.565624 1.366336 0.539330 11 16 0 17.146258 2.303193 2.718277 12 6 0 16.101548 3.561094 1.907787 13 1 0 15.059805 3.230538 1.883186 14 1 0 16.183847 4.470680 2.506034 15 1 0 16.462129 3.767925 0.895983 16 6 0 13.539368 -0.542395 1.876513 17 8 0 12.751784 0.394095 1.986418 18 7 0 21.490504 10.714783 -0.042442 19 1 0 21.281620 10.628671 -1.032567 20 6 0 21.198869 9.508170 0.731677 21 1 0 20.211246 9.578932 1.198633 22 6 0 21.257421 8.279071 -0.200017 23 1 0 22.263121 8.190536 -0.624161 24 1 0 21.056485 7.370336 0.374979 25 16 0 20.080948 8.324344 -1.603642 26 6 0 22.188172 9.273662 1.885878 27 8 0 21.793332 8.702267 2.906108 28 7 0 21.274372 9.378632 6.106977 29 1 0 20.312854 9.314643 5.797724 30 6 0 21.749602 8.356732 7.022883 31 1 0 21.989664 8.808125 7.991981 32 6 0 20.698372 7.246035 7.196922 33 1 0 20.529689 6.733751 6.244770 34 1 0 21.080448 6.518274 7.917738 35 16 0 19.078315 7.918284 7.758029 36 6 0 23.069966 7.718628 6.551830 37 8 0 23.921559 7.357910 7.372897 38 7 0 23.196984 7.530516 5.215542 39 1 0 22.557940 7.992657 4.564769 40 6 0 24.429239 6.982202 4.658578 41 1 0 24.809730 6.264534 5.391904 42 6 0 24.200740 6.288887 3.301002 43 1 0 23.878971 7.036795 2.574242 44 1 0 25.176592 5.929182 2.947451 45 6 0 23.204256 5.172958 3.314277 46 7 0 23.518235 3.859342 3.636885 47 1 0 24.428635 3.504364 3.888251 48 6 0 22.387062 3.110236 3.528322 49 1 0 22.342436 2.047237 3.711288 50 7 0 21.369264 3.866198 3.161871 51 6 0 21.861905 5.147148 3.027198 52 1 0 21.221129 5.968682 2.746924 53 6 0 25.435785 8.148891 4.540921 54 8 0 25.626546 8.775954 3.495245 55 26 0 19.465727 3.193320 2.881552 56 6 0 20.395451 -0.017212 3.651569 57 6 0 20.149142 2.592095 -0.405514 58 6 0 18.507143 6.403583 2.099785 59 6 0 18.866153 3.810027 6.177574 60 7 0 20.151148 1.610347 1.833321 61 6 0 20.399369 0.347534 2.304080 62 6 0 20.696890 -0.576234 1.206562 63 6 0 20.698240 0.181773 0.067311 64 6 0 20.340846 1.537494 0.474160 65 6 0 20.936275 -0.271406 -1.343331 66 6 0 20.778531 -2.071047 1.342972 67 6 0 19.369849 -2.704936 1.451217 68 6 0 18.512844 -2.587168 0.161576 69 8 0 19.099202 -2.712546 -0.936351 70 8 0 17.257976 -2.407901 0.327752 71 7 0 19.326701 4.294994 1.166096 72 6 0 19.674348 3.870656 -0.089602 73 6 0 19.475859 4.922413 -1.061472 74 6 0 18.995826 6.011585 -0.361120 75 6 0 18.920709 5.597788 1.035834 76 6 0 19.755092 4.794006 -2.532211 77 6 0 18.609917 7.362716 -0.873711 78 6 0 17.526348 7.358253 -1.961117 79 7 0 18.761347 4.788462 3.937183 80 6 0 18.446951 6.032049 3.443304 81 6 0 18.069303 6.927995 4.516289 82 6 0 18.155006 6.193866 5.680454 83 6 0 18.603155 4.860893 5.291925 84 6 0 17.715527 8.375654 4.323221 85 6 0 17.885730 6.608368 7.095122 86 6 0 16.469255 7.144760 7.351700 87 7 0 19.616815 2.114266 4.579323 88 6 0 19.337756 2.546358 5.848531 89 6 0 19.609964 1.494903 6.822365 90 6 0 20.059242 0.411152 6.119777 91 6 0 20.043316 0.818656 4.709893 92 6 0 19.401613 1.630908 8.301571 93 6 0 20.489768 -0.933955 6.628432 94 6 0 19.533785 -2.109516 6.293727 95 6 0 20.103919 -3.142581 5.252154 96 8 0 19.356327 -4.122781 5.031831 97 8 0 21.234102 -2.878690 4.747372 98 1 0 19.968726 2.472935 8.724312 99 1 0 18.344427 1.800883 8.549914 100 1 0 19.716566 0.723851 8.826139 101 1 0 18.462439 8.880228 3.694998 102 1 0 16.743104 8.503268 3.825672 103 1 0 17.672757 8.910529 5.275889 104 1 0 20.634580 4.166706 -2.715661 105 1 0 18.916809 4.328525 -3.070774 106 1 0 19.948278 5.768933 -2.989229 107 1 0 20.060026 -0.806537 -1.727459 108 1 0 21.158328 0.573569 -2.008687 109 1 0 21.776954 -0.972383 -1.392653 110 1 0 19.284527 -2.670115 7.204011 111 1 0 18.576191 -1.741049 5.905993 112 1 0 16.254424 8.036040 6.755747 113 1 0 15.741886 6.372133 7.079645 114 1 0 16.328227 7.394737 8.410298 115 1 0 17.843329 6.802870 -2.848024 116 1 0 16.628690 6.871493 -1.564750 117 1 0 17.263311 8.378751 -2.265336 118 1 0 19.495985 -3.769825 1.689567 119 1 0 18.834813 -2.276787 2.304394 120 1 0 21.452338 -1.211513 6.178163 121 1 0 20.641082 -0.861491 7.713742 122 1 0 21.270284 -2.494274 0.461140 123 1 0 21.346672 -2.357285 2.236089 124 1 0 18.690189 3.987907 7.233244 125 1 0 18.209906 7.422436 1.872791 126 1 0 20.349177 2.389419 -1.452283 127 1 0 20.692689 -1.035704 3.904779 128 1 0 18.030726 5.748711 7.751512 129 1 0 18.252117 7.982745 -0.048635 130 6 0 15.514126 -2.394117 3.573261 131 8 0 14.728541 -2.035778 4.456084 132 6 0 16.311795 -3.685396 3.653844 133 1 0 15.685182 -4.450615 4.124443 134 1 0 16.634410 -4.021865 2.663417 135 1 0 17.217128 -3.577229 4.269623 136 7 0 13.189653 -1.747709 1.343028 137 1 0 13.843162 -2.514873 1.425755 138 1 0 12.207080 -1.941310 1.218645 139 6 0 21.313547 11.960722 0.511860 140 8 0 21.182143 12.137049 1.715673 141 6 0 21.312047 13.117236 -0.479422 142 1 0 21.870147 13.952334 -0.048476 143 1 0 21.743524 12.852779 -1.450087 144 1 0 20.280073 13.451767 -0.636407 145 7 0 23.472651 9.611337 1.652819 146 1 0 24.205031 9.393471 2.333423 147 1 0 23.705259 10.137277 0.823426 148 6 0 21.975039 10.538527 5.921877 149 8 0 23.099683 10.692764 6.394466 150 6 0 21.275136 11.596636 5.087817 151 1 0 21.404537 11.398987 4.018941 152 1 0 20.199242 11.632945 5.293427 153 1 0 21.719237 12.568359 5.315200 154 7 0 26.075785 8.433071 5.705706 155 1 0 25.641603 8.082015 6.560752 156 1 0 26.518714 9.343000 5.752698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332992 0.0149956 0.0135746 Leave Link 202 at Tue Apr 1 16:48:17 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18775.0669939945 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 16:48:17 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75253 LenP2D= 218765. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1302 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 16:48:21 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 16:48:21 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.007786 -0.009868 -0.046946 Rot= 1.000000 0.000164 0.000615 -0.000030 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99031638340 Leave Link 401 at Tue Apr 1 16:48:32 2025, MaxMem= 4026531840 cpu: 188.6 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.75487348766 DIIS: error= 8.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.75487348766 IErMin= 1 ErrMin= 8.55D-03 ErrMax= 8.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-02 BMatP= 5.99D-02 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.834 Goal= None Shift= 0.000 GapD= 0.834 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.72D-04 MaxDP=6.29D-02 OVMax= 5.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.72D-04 CP: 9.99D-01 E= -5072.87790849956 Delta-E= -0.123035011900 Rises=F Damp=F DIIS: error= 9.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87790849956 IErMin= 2 ErrMin= 9.14D-04 ErrMax= 9.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 5.99D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03 Coeff-Com: -0.629D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.623D-01 0.106D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.54D-05 MaxDP=1.02D-02 DE=-1.23D-01 OVMax= 1.59D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.24D-05 CP: 9.99D-01 1.06D+00 E= -5072.87775298636 Delta-E= 0.000155513197 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87790849956 IErMin= 2 ErrMin= 9.14D-04 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 1.21D-03 IDIUse=3 WtCom= 2.02D-01 WtEn= 7.98D-01 Coeff-Com: -0.515D-01 0.651D+00 0.400D+00 Coeff-En: 0.000D+00 0.526D+00 0.474D+00 Coeff: -0.104D-01 0.552D+00 0.459D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.78D-05 MaxDP=1.01D-02 DE= 1.56D-04 OVMax= 2.12D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 9.99D-01 1.08D+00 3.48D-01 E= -5072.87917725242 Delta-E= -0.001424266062 Rises=F Damp=F DIIS: error= 8.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87917725242 IErMin= 4 ErrMin= 8.45D-04 ErrMax= 8.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-04 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.45D-03 Coeff-Com: -0.294D-01 0.336D+00 0.348D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.290D+00 0.710D+00 Coeff: -0.292D-01 0.333D+00 0.347D+00 0.349D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=2.82D-03 DE=-1.42D-03 OVMax= 1.27D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 9.99D-01 1.08D+00 5.42D-01 4.34D-01 E= -5072.87982164559 Delta-E= -0.000644393167 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87982164559 IErMin= 5 ErrMin= 3.94D-04 ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 7.18D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.158D-01 0.169D+00 0.225D+00 0.294D+00 0.328D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.995D-01 0.900D+00 Coeff: -0.158D-01 0.168D+00 0.224D+00 0.293D+00 0.331D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.86D-06 MaxDP=2.03D-03 DE=-6.44D-04 OVMax= 3.68D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.03D-06 CP: 9.99D-01 1.08D+00 5.34D-01 5.13D-01 5.34D-01 E= -5072.87988603806 Delta-E= -0.000064392472 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87988603806 IErMin= 6 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: -0.546D-02 0.504D-01 0.101D+00 0.168D+00 0.322D+00 0.364D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.243D+00 0.757D+00 Coeff: -0.545D-02 0.503D-01 0.101D+00 0.168D+00 0.322D+00 0.365D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=1.05D-03 DE=-6.44D-05 OVMax= 1.90D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 9.99D-01 1.08D+00 5.29D-01 5.47D-01 5.58D-01 CP: 5.45D-01 E= -5072.87990452585 Delta-E= -0.000018487790 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87990452585 IErMin= 7 ErrMin= 7.73D-05 ErrMax= 7.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 3.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.479D-02 0.346D-01 0.767D-01 0.201D+00 0.311D+00 Coeff-Com: 0.374D+00 Coeff: -0.108D-02 0.479D-02 0.346D-01 0.767D-01 0.201D+00 0.311D+00 Coeff: 0.374D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=4.52D-04 DE=-1.85D-05 OVMax= 1.39D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 9.99D-01 1.08D+00 5.38D-01 5.31D-01 6.32D-01 CP: 6.45D-01 6.00D-01 E= -5072.87991087537 Delta-E= -0.000006349517 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87991087537 IErMin= 8 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 6.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.903D-02-0.169D-02 0.100D-01 0.555D-01 0.121D+00 Coeff-Com: 0.257D+00 0.567D+00 Coeff: 0.588D-03-0.903D-02-0.169D-02 0.100D-01 0.555D-01 0.121D+00 Coeff: 0.257D+00 0.567D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=3.66D-04 DE=-6.35D-06 OVMax= 6.67D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.03D-07 CP: 9.99D-01 1.08D+00 5.38D-01 5.43D-01 6.38D-01 CP: 6.83D-01 7.69D-01 1.01D+00 E= -5072.87991221277 Delta-E= -0.000001337397 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87991221277 IErMin= 9 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.642D-02-0.868D-02-0.109D-01-0.121D-01 0.298D-02 Coeff-Com: 0.638D-01 0.320D+00 0.651D+00 Coeff: 0.588D-03-0.642D-02-0.868D-02-0.109D-01-0.121D-01 0.298D-02 Coeff: 0.638D-01 0.320D+00 0.651D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=3.42D-04 DE=-1.34D-06 OVMax= 5.98D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.45D-07 CP: 9.99D-01 1.08D+00 5.39D-01 5.46D-01 6.51D-01 CP: 7.20D-01 8.55D-01 1.35D+00 1.22D+00 E= -5072.87991285203 Delta-E= -0.000000639262 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87991285203 IErMin=10 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04 0.162D-02-0.547D-02-0.158D-01-0.504D-01-0.863D-01 Coeff-Com: -0.138D+00-0.170D+00 0.491D+00 0.973D+00 Coeff: 0.296D-04 0.162D-02-0.547D-02-0.158D-01-0.504D-01-0.863D-01 Coeff: -0.138D+00-0.170D+00 0.491D+00 0.973D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=5.30D-04 DE=-6.39D-07 OVMax= 9.24D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 9.99D-01 1.08D+00 5.40D-01 5.50D-01 6.68D-01 CP: 7.77D-01 1.01D+00 1.76D+00 2.02D+00 1.23D+00 E= -5072.87991341949 Delta-E= -0.000000567456 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87991341949 IErMin=11 ErrMin= 5.90D-06 ErrMax= 5.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-08 BMatP= 6.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.387D-02-0.970D-03-0.855D-02-0.362D-01-0.716D-01 Coeff-Com: -0.138D+00-0.262D+00 0.148D+00 0.789D+00 0.576D+00 Coeff: -0.207D-03 0.387D-02-0.970D-03-0.855D-02-0.362D-01-0.716D-01 Coeff: -0.138D+00-0.262D+00 0.148D+00 0.789D+00 0.576D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=2.70D-04 DE=-5.67D-07 OVMax= 4.69D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.77D-01 CP: 8.05D-01 1.09D+00 2.00D+00 2.34D+00 1.73D+00 CP: 7.22D-01 E= -5072.87991356698 Delta-E= -0.000000147495 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87991356698 IErMin=12 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-09 BMatP= 4.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.225D-02 0.615D-03-0.224D-02-0.129D-01-0.288D-01 Coeff-Com: -0.614D-01-0.135D+00-0.155D-01 0.304D+00 0.399D+00 0.550D+00 Coeff: -0.144D-03 0.225D-02 0.615D-03-0.224D-02-0.129D-01-0.288D-01 Coeff: -0.614D-01-0.135D+00-0.155D-01 0.304D+00 0.399D+00 0.550D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=7.73D-05 DE=-1.47D-07 OVMax= 1.31D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.27D-08 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.79D-01 CP: 8.13D-01 1.11D+00 2.07D+00 2.48D+00 1.79D+00 CP: 9.23D-01 7.52D-01 E= -5072.87991358600 Delta-E= -0.000000019023 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87991358600 IErMin=13 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 8.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-04 0.858D-03 0.596D-03-0.134D-04-0.246D-02-0.711D-02 Coeff-Com: -0.173D-01-0.459D-01-0.367D-01 0.664D-01 0.170D+00 0.377D+00 Coeff-Com: 0.495D+00 Coeff: -0.622D-04 0.858D-03 0.596D-03-0.134D-04-0.246D-02-0.711D-02 Coeff: -0.173D-01-0.459D-01-0.367D-01 0.664D-01 0.170D+00 0.377D+00 Coeff: 0.495D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=2.00D-05 DE=-1.90D-08 OVMax= 4.31D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.80D-01 CP: 8.14D-01 1.12D+00 2.09D+00 2.51D+00 1.84D+00 CP: 9.50D-01 9.42D-01 7.55D-01 E= -5072.87991358904 Delta-E= -0.000000003041 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87991358904 IErMin=14 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-05 0.940D-05 0.272D-03 0.624D-03 0.172D-02 0.281D-02 Coeff-Com: 0.445D-02 0.395D-02-0.239D-01-0.363D-01 0.149D-01 0.132D+00 Coeff-Com: 0.377D+00 0.522D+00 Coeff: -0.640D-05 0.940D-05 0.272D-03 0.624D-03 0.172D-02 0.281D-02 Coeff: 0.445D-02 0.395D-02-0.239D-01-0.363D-01 0.149D-01 0.132D+00 Coeff: 0.377D+00 0.522D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=1.16D-05 DE=-3.04D-09 OVMax= 2.71D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.80D-01 CP: 8.15D-01 1.12D+00 2.09D+00 2.52D+00 1.86D+00 CP: 9.86D-01 9.85D-01 1.05D+00 8.14D-01 E= -5072.87991358910 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87991358910 IErMin=15 ErrMin= 3.48D-07 ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 6.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.298D-03-0.969D-05 0.480D-03 0.217D-02 0.465D-02 Coeff-Com: 0.948D-02 0.190D-01-0.447D-02-0.501D-01-0.503D-01-0.360D-01 Coeff-Com: 0.989D-01 0.383D+00 0.623D+00 Coeff: 0.171D-04-0.298D-03-0.969D-05 0.480D-03 0.217D-02 0.465D-02 Coeff: 0.948D-02 0.190D-01-0.447D-02-0.501D-01-0.503D-01-0.360D-01 Coeff: 0.989D-01 0.383D+00 0.623D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=8.89D-06 DE=-5.46D-11 OVMax= 2.09D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.80D-01 CP: 8.15D-01 1.12D+00 2.10D+00 2.53D+00 1.87D+00 CP: 1.01D+00 1.06D+00 1.15D+00 1.20D+00 1.11D+00 E= -5072.87991359167 Delta-E= -0.000000002576 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87991359167 IErMin=16 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.195D-03-0.115D-03 0.551D-04 0.702D-03 0.187D-02 Coeff-Com: 0.429D-02 0.106D-01 0.689D-02-0.176D-01-0.384D-01-0.766D-01 Coeff-Com: -0.877D-01 0.375D-01 0.414D+00 0.745D+00 Coeff: 0.136D-04-0.195D-03-0.115D-03 0.551D-04 0.702D-03 0.187D-02 Coeff: 0.429D-02 0.106D-01 0.689D-02-0.176D-01-0.384D-01-0.766D-01 Coeff: -0.877D-01 0.375D-01 0.414D+00 0.745D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=7.81D-06 DE=-2.58D-09 OVMax= 1.77D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 9.62D-09 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.80D-01 CP: 8.15D-01 1.12D+00 2.10D+00 2.53D+00 1.88D+00 CP: 1.02D+00 1.11D+00 1.30D+00 1.41D+00 1.60D+00 CP: 1.19D+00 E= -5072.87991359138 Delta-E= 0.000000000291 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.87991359167 IErMin=17 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 6.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-06 0.192D-04-0.849D-04-0.240D-03-0.710D-03-0.119D-02 Coeff-Com: -0.222D-02-0.268D-02 0.794D-02 0.154D-01-0.423D-03-0.399D-01 Coeff-Com: -0.128D+00-0.198D+00-0.396D-01 0.593D+00 0.797D+00 Coeff: 0.891D-06 0.192D-04-0.849D-04-0.240D-03-0.710D-03-0.119D-02 Coeff: -0.222D-02-0.268D-02 0.794D-02 0.154D-01-0.423D-03-0.399D-01 Coeff: -0.128D+00-0.198D+00-0.396D-01 0.593D+00 0.797D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=7.49D-06 DE= 2.91D-10 OVMax= 1.65D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 5.45D-09 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.80D-01 CP: 8.15D-01 1.12D+00 2.10D+00 2.54D+00 1.88D+00 CP: 1.04D+00 1.15D+00 1.42D+00 1.65D+00 2.02D+00 CP: 1.76D+00 1.18D+00 E= -5072.87991359116 Delta-E= 0.000000000222 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.87991359167 IErMin=18 ErrMin= 6.42D-08 ErrMax= 6.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-12 BMatP= 3.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-05 0.623D-04-0.153D-04-0.145D-03-0.579D-03-0.117D-02 Coeff-Com: -0.242D-02-0.434D-02 0.243D-02 0.134D-01 0.104D-01-0.114D-02 Coeff-Com: -0.479D-01-0.122D+00-0.142D+00 0.128D+00 0.460D+00 0.708D+00 Coeff: -0.306D-05 0.623D-04-0.153D-04-0.145D-03-0.579D-03-0.117D-02 Coeff: -0.242D-02-0.434D-02 0.243D-02 0.134D-01 0.104D-01-0.114D-02 Coeff: -0.479D-01-0.122D+00-0.142D+00 0.128D+00 0.460D+00 0.708D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=3.38D-06 DE= 2.22D-10 OVMax= 6.71D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.96D-09 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.80D-01 CP: 8.15D-01 1.12D+00 2.10D+00 2.54D+00 1.89D+00 CP: 1.04D+00 1.17D+00 1.46D+00 1.74D+00 2.21D+00 CP: 2.00D+00 1.43D+00 1.01D+00 E= -5072.87991359192 Delta-E= -0.000000000757 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -5072.87991359192 IErMin=19 ErrMin= 3.38D-08 ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 6.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-05 0.393D-04 0.938D-05-0.428D-04-0.243D-03-0.537D-03 Coeff-Com: -0.116D-02-0.236D-02-0.207D-03 0.556D-02 0.737D-02 0.894D-02 Coeff-Com: -0.204D-02-0.356D-01-0.859D-01-0.539D-01 0.119D+00 0.466D+00 Coeff-Com: 0.575D+00 Coeff: -0.239D-05 0.393D-04 0.938D-05-0.428D-04-0.243D-03-0.537D-03 Coeff: -0.116D-02-0.236D-02-0.207D-03 0.556D-02 0.737D-02 0.894D-02 Coeff: -0.204D-02-0.356D-01-0.859D-01-0.539D-01 0.119D+00 0.466D+00 Coeff: 0.575D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=1.28D-06 DE=-7.57D-10 OVMax= 2.20D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.38D-09 CP: 9.99D-01 1.08D+00 5.40D-01 5.52D-01 6.80D-01 CP: 8.15D-01 1.12D+00 2.10D+00 2.54D+00 1.89D+00 CP: 1.05D+00 1.18D+00 1.48D+00 1.77D+00 2.27D+00 CP: 2.09D+00 1.54D+00 1.20D+00 8.66D-01 E= -5072.87991359190 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -5072.87991359192 IErMin=20 ErrMin= 1.58D-08 ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-13 BMatP= 2.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-06 0.636D-05 0.882D-05 0.123D-04 0.109D-04-0.137D-04 Coeff-Com: -0.334D-04-0.239D-03-0.716D-03-0.247D-03 0.150D-02 0.541D-02 Coeff-Com: 0.109D-01 0.985D-02-0.146D-01-0.630D-01-0.444D-01 0.927D-01 Coeff-Com: 0.326D+00 0.677D+00 Coeff: -0.568D-06 0.636D-05 0.882D-05 0.123D-04 0.109D-04-0.137D-04 Coeff: -0.334D-04-0.239D-03-0.716D-03-0.247D-03 0.150D-02 0.541D-02 Coeff: 0.109D-01 0.985D-02-0.146D-01-0.630D-01-0.444D-01 0.927D-01 Coeff: 0.326D+00 0.677D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.51D-09 MaxDP=5.56D-07 DE= 1.46D-11 OVMax= 8.63D-07 SCF Done: E(RB3LYP) = -5072.87991359 A.U. after 20 cycles NFock= 20 Conv=0.15D-08 -V/T= 2.0158 KE= 4.994055329411D+03 PE=-4.953436711867D+04 EE= 2.069236488167D+04 Leave Link 502 at Tue Apr 1 16:56:27 2025, MaxMem= 4026531840 cpu: 8526.8 elap: 474.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 16:56:27 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75253 LenP2D= 218765. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 16:56:27 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 16:56:27 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 16:57:47 2025, MaxMem= 4026531840 cpu: 1422.0 elap: 79.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04670219D+01 5.47296917D-01-1.31261985D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000477358 0.000031429 0.000890197 2 1 -0.000052670 0.000036205 -0.000055658 3 6 0.000217928 0.000009397 0.000065229 4 1 -0.000043060 -0.000045886 0.000017552 5 6 -0.000048757 0.000120714 -0.000234860 6 1 0.000025686 0.000061504 0.000015805 7 1 0.000014552 -0.000006309 -0.000029754 8 6 -0.000010555 -0.000165140 0.000089311 9 1 -0.000029049 0.000026217 0.000012178 10 1 0.000007477 0.000048217 0.000048296 11 16 -0.000206526 -0.000012893 -0.000065107 12 6 0.000048050 -0.000006740 -0.000064303 13 1 0.000007241 0.000018311 0.000018708 14 1 0.000004110 0.000019379 -0.000003813 15 1 -0.000007491 -0.000003534 -0.000008639 16 6 -0.000057686 0.000091916 0.000115918 17 8 0.000035302 -0.000066606 -0.000094825 18 7 -0.000302748 -0.000081713 0.000064044 19 1 0.000041493 0.000026048 0.000007227 20 6 -0.000068225 0.000169301 -0.000063618 21 1 0.000035666 -0.000041048 0.000037393 22 6 0.000046854 -0.000046001 -0.000039661 23 1 0.000013884 -0.000029440 -0.000003458 24 1 -0.000036050 -0.000002901 0.000000089 25 16 -0.000051277 0.000000853 0.000006916 26 6 0.000298184 -0.000141035 -0.000255192 27 8 -0.000114144 0.000082239 0.000033730 28 7 0.000110173 -0.000116401 -0.000301973 29 1 -0.000027616 0.000048287 0.000178229 30 6 0.000082808 0.000022988 -0.000180667 31 1 -0.000038572 0.000013704 0.000007836 32 6 0.000042743 -0.000070136 0.000020767 33 1 -0.000001480 0.000013632 0.000001671 34 1 0.000017188 0.000014815 -0.000007340 35 16 0.000019700 0.000078954 -0.000057609 36 6 -0.000109842 -0.000201776 0.000125800 37 8 0.000112970 0.000154328 -0.000143301 38 7 -0.000018317 0.000030925 -0.000005737 39 1 0.000042869 -0.000036179 0.000041419 40 6 -0.000114194 0.000116991 0.000007567 41 1 0.000019686 0.000048005 0.000020763 42 6 0.000053258 -0.000003644 -0.000051505 43 1 -0.000002593 -0.000036116 0.000031405 44 1 -0.000013970 -0.000002106 -0.000004248 45 6 -0.000029258 0.000034247 0.000008195 46 7 0.000009540 -0.000063147 0.000041216 47 1 0.000002981 0.000016406 0.000007079 48 6 0.000049062 0.000055393 -0.000108406 49 1 -0.000018071 -0.000001918 0.000010653 50 7 -0.000004384 -0.000090974 0.000120105 51 6 -0.000008521 0.000030556 0.000003852 52 1 0.000006102 -0.000003097 0.000002519 53 6 0.000342320 -0.000470002 -0.000238622 54 8 -0.000110245 0.000174257 0.000119412 55 26 -0.000126402 0.000157092 -0.000113580 56 6 -0.000096462 -0.000035335 0.000057075 57 6 -0.000057413 0.000496984 0.000095846 58 6 -0.000049542 0.000042860 0.000183510 59 6 -0.000025074 0.000029414 0.000043797 60 7 0.000308576 0.000244684 0.000090303 61 6 -0.000043883 -0.000159068 -0.000425090 62 6 -0.000468233 0.000159580 0.000178004 63 6 0.001529025 -0.000543841 0.000328101 64 6 -0.000677475 -0.000105537 -0.000161385 65 6 -0.002136569 0.002148040 -0.001541867 66 6 0.000319658 0.000039919 0.000109518 67 6 0.000116226 -0.000057372 -0.000320557 68 6 -0.000050082 -0.000144632 0.000019603 69 8 -0.000008846 0.000100886 0.000009934 70 8 0.000069501 -0.000150378 -0.000655025 71 7 -0.000102661 0.000075008 0.000132406 72 6 0.000070902 -0.000110613 -0.000178368 73 6 0.000035590 -0.000062613 0.000053259 74 6 0.000012662 0.000090495 0.000022791 75 6 0.000084936 -0.000092147 -0.000108450 76 6 0.000007382 0.000012581 0.000013436 77 6 0.000039902 -0.000080710 0.000064013 78 6 -0.000016368 0.000027910 -0.000048370 79 7 0.000107179 -0.000053483 0.000118305 80 6 -0.000018106 -0.000008006 -0.000202496 81 6 -0.000028703 0.000020960 0.000122426 82 6 -0.000034458 0.000087438 -0.000017249 83 6 0.000032185 -0.000037802 -0.000106472 84 6 0.000036645 0.000034259 -0.000023289 85 6 -0.000122175 -0.000068863 -0.000045665 86 6 0.000036931 0.000028767 0.000006858 87 7 -0.000063480 -0.000101535 -0.000016666 88 6 0.000000558 0.000013842 -0.000076776 89 6 0.000066052 0.000018584 0.000064713 90 6 -0.000049998 -0.000055603 -0.000066318 91 6 0.000113863 0.000065510 -0.000021571 92 6 0.000004305 -0.000000564 0.000005898 93 6 -0.000004273 -0.000022669 0.000069346 94 6 0.000047504 -0.000038936 0.000091531 95 6 -0.000198294 -0.000110037 -0.000198433 96 8 0.000065893 0.000123304 0.000165251 97 8 0.000135596 -0.000081465 0.000071752 98 1 -0.000002110 -0.000000489 0.000006547 99 1 0.000000187 0.000000934 -0.000011727 100 1 -0.000006690 0.000005367 0.000002682 101 1 -0.000007288 -0.000009908 0.000027485 102 1 -0.000008771 -0.000003684 0.000012700 103 1 0.000012587 0.000007501 -0.000010299 104 1 0.000007890 -0.000013315 0.000010053 105 1 0.000003559 -0.000003421 -0.000005692 106 1 -0.000001273 0.000004100 -0.000003125 107 1 0.000885275 -0.001743099 0.001027409 108 1 0.001446754 -0.000813780 0.000459827 109 1 -0.000168195 -0.000205103 -0.000032419 110 1 -0.000013394 -0.000010622 -0.000008488 111 1 0.000013819 0.000006832 -0.000024951 112 1 -0.000006421 -0.000006093 0.000006675 113 1 0.000003437 -0.000002596 0.000000159 114 1 0.000000789 -0.000001986 -0.000001406 115 1 0.000003251 0.000000378 0.000003367 116 1 -0.000006543 0.000000769 -0.000002390 117 1 -0.000002263 -0.000000823 0.000005921 118 1 -0.000027933 -0.000015573 0.000014947 119 1 0.000049385 0.000040201 -0.000014483 120 1 -0.000037240 0.000027416 -0.000042893 121 1 -0.000005940 0.000022026 -0.000003672 122 1 -0.000147076 0.000100254 -0.000476239 123 1 -0.000048032 -0.000010154 0.000055338 124 1 0.000008188 -0.000000629 -0.000002928 125 1 0.000014280 0.000000259 0.000011320 126 1 -0.000330746 0.000486432 0.000323118 127 1 0.000078641 0.000062053 0.000045680 128 1 -0.000011472 -0.000004717 0.000001435 129 1 0.000006984 0.000003302 -0.000004137 130 6 0.000249050 0.000539278 0.000097557 131 8 -0.000095201 -0.000193115 0.000043954 132 6 0.000008294 -0.000209331 -0.000271165 133 1 0.000064499 -0.000022506 0.000047215 134 1 -0.000049811 -0.000005841 0.000129591 135 1 -0.000217152 -0.000058533 0.000045279 136 7 0.000061047 -0.000013830 0.000003542 137 1 -0.000012776 0.000008420 -0.000007628 138 1 0.000019567 -0.000000374 0.000012412 139 6 0.000726241 -0.000009837 -0.000037538 140 8 -0.000186480 -0.000005686 -0.000047144 141 6 -0.000009584 -0.000122554 -0.000106960 142 1 -0.000134283 -0.000028375 0.000056028 143 1 -0.000045600 0.000031134 0.000011778 144 1 -0.000050719 0.000084266 -0.000007157 145 7 -0.000246574 0.000119237 0.000085724 146 1 -0.000001411 -0.000041093 -0.000039093 147 1 0.000010189 -0.000015675 -0.000025509 148 6 -0.000574265 0.000732084 0.000902476 149 8 0.000338266 -0.000343811 -0.000259156 150 6 0.000077057 0.000057247 0.000239929 151 1 -0.000125630 0.000043843 -0.000102512 152 1 -0.000044451 -0.000091353 -0.000192972 153 1 0.000081054 -0.000200579 -0.000078803 154 7 -0.000140957 0.000019497 0.000110303 155 1 0.000061700 0.000026298 0.000008654 156 1 -0.000033453 0.000031971 0.000068547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148040 RMS 0.000260642 Leave Link 716 at Tue Apr 1 16:57:47 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002538822 RMS 0.000372566 Search for a local minimum. Step number 39 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37257D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 38 39 DE= 4.82D-04 DEPred=-8.75D-04 R=-5.51D-01 Trust test=-5.51D-01 RLast= 1.68D+00 DXMaxT set to 9.51D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 ITU= -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00030 0.00073 0.00173 0.00231 0.00251 Eigenvalues --- 0.00259 0.00268 0.00275 0.00298 0.00300 Eigenvalues --- 0.00312 0.00327 0.00371 0.00378 0.00426 Eigenvalues --- 0.00441 0.00507 0.00543 0.00564 0.00600 Eigenvalues --- 0.00684 0.00732 0.00755 0.00770 0.00782 Eigenvalues --- 0.00788 0.00860 0.00917 0.00949 0.01000 Eigenvalues --- 0.01061 0.01075 0.01111 0.01134 0.01183 Eigenvalues --- 0.01233 0.01266 0.01307 0.01319 0.01346 Eigenvalues --- 0.01392 0.01410 0.01418 0.01419 0.01452 Eigenvalues --- 0.01481 0.01495 0.01524 0.01554 0.01566 Eigenvalues --- 0.01598 0.01611 0.01628 0.01651 0.01669 Eigenvalues --- 0.01698 0.01756 0.01796 0.01852 0.01898 Eigenvalues --- 0.01920 0.01943 0.01953 0.01966 0.01973 Eigenvalues --- 0.01991 0.02008 0.02023 0.02041 0.02069 Eigenvalues --- 0.02085 0.02111 0.02142 0.02146 0.02160 Eigenvalues --- 0.02185 0.02201 0.02253 0.02267 0.02319 Eigenvalues --- 0.02339 0.02399 0.02432 0.02456 0.02495 Eigenvalues --- 0.02634 0.02709 0.02833 0.02969 0.03059 Eigenvalues --- 0.03322 0.03327 0.03478 0.03552 0.03684 Eigenvalues --- 0.03916 0.03937 0.04141 0.04249 0.04264 Eigenvalues --- 0.04352 0.04386 0.04512 0.04639 0.04710 Eigenvalues --- 0.04762 0.04813 0.04913 0.04978 0.05037 Eigenvalues --- 0.05098 0.05140 0.05178 0.05335 0.05343 Eigenvalues --- 0.05352 0.05356 0.05425 0.05466 0.05591 Eigenvalues --- 0.05633 0.05671 0.05675 0.05686 0.05790 Eigenvalues --- 0.05825 0.05932 0.05983 0.06188 0.06276 Eigenvalues --- 0.06398 0.06449 0.06710 0.06773 0.06842 Eigenvalues --- 0.06927 0.06956 0.07019 0.07036 0.07048 Eigenvalues --- 0.07070 0.07076 0.07159 0.07180 0.07188 Eigenvalues --- 0.07213 0.07222 0.07323 0.07380 0.07397 Eigenvalues --- 0.07505 0.07524 0.07923 0.08011 0.08221 Eigenvalues --- 0.08719 0.08770 0.09008 0.09069 0.09538 Eigenvalues --- 0.09605 0.09648 0.09772 0.09832 0.09953 Eigenvalues --- 0.10211 0.10702 0.11211 0.11560 0.11659 Eigenvalues --- 0.11893 0.12194 0.12590 0.12912 0.13081 Eigenvalues --- 0.13158 0.13327 0.13416 0.13504 0.13625 Eigenvalues --- 0.13698 0.14124 0.14359 0.14752 0.15258 Eigenvalues --- 0.15413 0.15595 0.15795 0.15814 0.15898 Eigenvalues --- 0.15916 0.15951 0.15964 0.15980 0.15991 Eigenvalues --- 0.15994 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16005 0.16007 0.16009 Eigenvalues --- 0.16022 0.16025 0.16034 0.16047 0.16061 Eigenvalues --- 0.16094 0.16106 0.16187 0.16217 0.16279 Eigenvalues --- 0.16370 0.16439 0.16820 0.17257 0.17481 Eigenvalues --- 0.17576 0.17682 0.18040 0.18410 0.18834 Eigenvalues --- 0.18902 0.19143 0.19392 0.19405 0.19812 Eigenvalues --- 0.19865 0.20009 0.20377 0.20648 0.21149 Eigenvalues --- 0.21360 0.21614 0.22173 0.22323 0.22508 Eigenvalues --- 0.22616 0.22857 0.22866 0.22915 0.23021 Eigenvalues --- 0.23471 0.23559 0.23682 0.23714 0.23777 Eigenvalues --- 0.23800 0.23830 0.24024 0.24175 0.24244 Eigenvalues --- 0.24290 0.24470 0.24638 0.24725 0.24768 Eigenvalues --- 0.24833 0.24846 0.24871 0.24887 0.24917 Eigenvalues --- 0.24931 0.24952 0.24962 0.24966 0.24980 Eigenvalues --- 0.24982 0.24988 0.24993 0.24999 0.25010 Eigenvalues --- 0.25023 0.25055 0.25107 0.25279 0.25402 Eigenvalues --- 0.25965 0.26613 0.26922 0.27065 0.27293 Eigenvalues --- 0.27698 0.27947 0.28079 0.28238 0.28321 Eigenvalues --- 0.28366 0.28451 0.28628 0.28683 0.28726 Eigenvalues --- 0.29450 0.29470 0.29660 0.30137 0.30592 Eigenvalues --- 0.30731 0.30983 0.31093 0.31388 0.31702 Eigenvalues --- 0.31837 0.32001 0.32230 0.32423 0.32464 Eigenvalues --- 0.32519 0.32627 0.32675 0.33460 0.33700 Eigenvalues --- 0.33866 0.33882 0.33893 0.33917 0.33928 Eigenvalues --- 0.33944 0.33954 0.33961 0.33963 0.33973 Eigenvalues --- 0.33985 0.33994 0.34042 0.34098 0.34127 Eigenvalues --- 0.34142 0.34173 0.34174 0.34210 0.34225 Eigenvalues --- 0.34238 0.34247 0.34263 0.34271 0.34307 Eigenvalues --- 0.34319 0.34323 0.34334 0.34343 0.34352 Eigenvalues --- 0.34366 0.34373 0.34374 0.34397 0.34410 Eigenvalues --- 0.34417 0.34422 0.34426 0.34442 0.34450 Eigenvalues --- 0.34456 0.34500 0.34513 0.34524 0.34544 Eigenvalues --- 0.34567 0.34608 0.34625 0.34644 0.34654 Eigenvalues --- 0.34670 0.34689 0.34738 0.34753 0.34851 Eigenvalues --- 0.35036 0.35366 0.35549 0.35588 0.35627 Eigenvalues --- 0.35728 0.36126 0.36191 0.36321 0.36607 Eigenvalues --- 0.37334 0.37447 0.37702 0.37780 0.38044 Eigenvalues --- 0.38838 0.38983 0.39366 0.39758 0.40450 Eigenvalues --- 0.41243 0.41741 0.41870 0.42803 0.43596 Eigenvalues --- 0.43929 0.44339 0.44679 0.44987 0.45239 Eigenvalues --- 0.45370 0.45470 0.45649 0.45934 0.45958 Eigenvalues --- 0.46000 0.46066 0.46142 0.46939 0.47643 Eigenvalues --- 0.48319 0.48438 0.48594 0.48866 0.49015 Eigenvalues --- 0.49132 0.49365 0.49988 0.51165 0.51321 Eigenvalues --- 0.52043 0.52063 0.52459 0.52605 0.53158 Eigenvalues --- 0.53742 0.54474 0.57690 0.58531 0.63228 Eigenvalues --- 0.68407 0.71389 0.77157 0.82411 0.82845 Eigenvalues --- 0.85089 0.88375 0.89698 0.90870 0.91230 Eigenvalues --- 0.91621 0.92314 0.93023 1.35177 1.53407 Eigenvalues --- 4.79390 26.38850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.16787662D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 4.82D-04 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1455552931D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 3.38D-06 Info= 0 Equed=N FErr= 5.78D-11 BErr= 6.58D-17 Old DIIS coefficients: 0.25911 0.63534 -0.18663 -0.87249 0.22467 Old DIIS coefficients: 0.46528 0.63897 0.68340 -4.62163 3.77398 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87954072 -5072.87957771 -5072.87972174 -5072.87979694 -5072.87986317 Energies = -5072.87992961 -5072.88003068 -5072.88027960 -5072.88039530 -5072.87991359 Point number 1 has energy -0.5072879541D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87957771 -5072.87972174 -5072.87979694 -5072.87986317 -5072.87992961 Energies = -5072.88003068 -5072.88027960 -5072.88039530 -5072.87991359 Point number 1 has energy -0.5072879578D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87972174 -5072.87979694 -5072.87986317 -5072.87992961 -5072.88003068 Energies = -5072.88027960 -5072.88039530 -5072.87991359 Point number 1 has energy -0.5072879722D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87979694 -5072.87986317 -5072.87992961 -5072.88003068 -5072.88027960 Energies = -5072.88039530 -5072.87991359 Point number 1 has energy -0.5072879797D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87986317 -5072.87992961 -5072.88003068 -5072.88027960 -5072.88039530 Energies = -5072.87991359 Point number 1 has energy -0.5072879863D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87992961 -5072.88003068 -5072.88027960 -5072.88039530 -5072.87991359 Point number 1 has energy -0.5072879930D+04 and has been removed EnCoef did 5 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.31104 0.61665 0.00000 0.07231 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06055833 RMS(Int)= 0.01011589 Iteration 2 RMS(Cart)= 0.01383941 RMS(Int)= 0.00080250 Iteration 3 RMS(Cart)= 0.00083302 RMS(Int)= 0.00001925 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00001917 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 ITry= 1 IFail=0 DXMaxC= 6.08D-01 DCOld= 1.00D+10 DXMaxT= 9.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98495 -0.00001 -0.00255 0.00071 -0.00184 1.98310 R2 2.74377 -0.00025 0.00182 -0.00068 0.00114 2.74491 R3 2.58408 0.00006 0.00204 -0.00082 0.00122 2.58530 R4 2.07088 -0.00001 0.00057 -0.00060 -0.00003 2.07086 R5 2.91565 0.00086 0.00122 -0.00065 0.00058 2.91622 R6 2.91693 -0.00005 0.00015 0.00019 0.00034 2.91727 R7 2.07451 -0.00005 -0.00027 0.00007 -0.00020 2.07431 R8 2.06975 -0.00000 -0.00056 0.00043 -0.00013 2.06962 R9 2.89106 0.00005 0.00017 0.00024 0.00041 2.89147 R10 2.06178 -0.00003 0.00032 -0.00018 0.00014 2.06192 R11 2.06671 -0.00002 -0.00011 0.00000 -0.00010 2.06660 R12 3.48629 -0.00078 -0.00091 0.00075 -0.00016 3.48613 R13 3.44875 0.00002 0.00013 -0.00008 0.00005 3.44880 R14 4.70497 0.00039 0.00082 -0.00067 0.00015 4.70513 R15 2.06586 -0.00001 -0.00003 -0.00004 -0.00008 2.06579 R16 2.06320 0.00001 0.00013 -0.00004 0.00009 2.06329 R17 2.06711 0.00000 0.00001 -0.00006 -0.00006 2.06705 R18 2.32166 -0.00008 0.00089 -0.00090 -0.00001 2.32165 R19 2.57703 -0.00002 -0.00248 0.00262 0.00014 2.57717 R20 1.91916 -0.00002 0.00070 -0.00054 0.00016 1.91932 R21 2.76458 -0.00005 0.00166 -0.00058 0.00108 2.76565 R22 2.59858 -0.00014 0.00168 -0.00069 0.00099 2.59958 R23 2.06876 -0.00002 0.00026 -0.00016 0.00010 2.06885 R24 2.91665 -0.00015 -0.00044 -0.00009 -0.00053 2.91613 R25 2.90667 -0.00018 -0.00090 0.00055 -0.00035 2.90632 R26 2.06937 0.00002 -0.00006 0.00007 0.00001 2.06938 R27 2.06733 0.00001 -0.00020 0.00012 -0.00008 2.06725 R28 3.46202 -0.00026 0.00017 0.00017 0.00034 3.46235 R29 3.59617 0.00004 0.00545 -0.00456 0.00090 3.59707 R30 2.33231 0.00003 -0.00058 0.00037 -0.00022 2.33209 R31 2.54814 -0.00021 0.00075 -0.00077 -0.00003 2.54811 R32 1.91250 -0.00003 -0.00030 0.00002 -0.00028 1.91222 R33 2.74434 -0.00010 -0.00162 0.00067 -0.00095 2.74339 R34 2.58454 -0.00003 0.00129 -0.00063 0.00066 2.58520 R35 2.07055 0.00000 0.00017 0.00008 0.00025 2.07081 R36 2.90859 -0.00013 0.00225 -0.00099 0.00124 2.90984 R37 2.91069 0.00015 -0.00076 -0.00008 -0.00082 2.90987 R38 2.06792 -0.00001 0.00043 -0.00021 0.00022 2.06814 R39 2.06594 -0.00001 -0.00036 0.00007 -0.00029 2.06565 R40 3.48004 -0.00002 -0.00028 0.00050 0.00023 3.48028 R41 3.57432 0.00004 0.00104 -0.00043 0.00060 3.57492 R42 2.33706 -0.00006 0.00118 -0.00032 0.00085 2.33792 R43 2.56139 0.00001 -0.00125 0.00038 -0.00087 2.56051 R44 1.93220 -0.00007 -0.00026 -0.00008 -0.00034 1.93186 R45 2.75752 0.00010 0.00051 -0.00016 0.00036 2.75788 R46 2.06801 -0.00001 0.00008 0.00003 0.00011 2.06812 R47 2.91282 0.00015 0.00005 0.00006 0.00012 2.91294 R48 2.92031 -0.00009 0.00025 0.00016 0.00041 2.92072 R49 2.06238 -0.00004 -0.00022 -0.00003 -0.00025 2.06214 R50 2.07584 -0.00001 0.00001 -0.00007 -0.00006 2.07578 R51 2.82731 0.00010 -0.00023 0.00009 -0.00013 2.82718 R52 2.62410 0.00003 -0.00051 0.00027 -0.00023 2.62386 R53 2.59450 0.00009 0.00020 -0.00010 0.00010 2.59460 R54 1.90668 -0.00000 0.00002 0.00001 0.00002 1.90670 R55 2.57204 -0.00006 0.00029 -0.00034 -0.00005 2.57200 R56 2.04006 0.00000 -0.00007 0.00003 -0.00004 2.04002 R57 2.49392 -0.00005 0.00026 -0.00010 0.00015 2.49408 R58 2.60595 0.00015 -0.00048 0.00046 -0.00000 2.60595 R59 3.85189 0.00008 -0.00022 0.00033 0.00011 3.85200 R60 2.03886 -0.00001 -0.00004 0.00005 0.00001 2.03887 R61 2.33214 -0.00003 0.00011 -0.00014 -0.00003 2.33211 R62 2.56828 0.00012 -0.00139 0.00075 -0.00064 2.56764 R63 3.81444 0.00087 0.00460 -0.00091 0.00370 3.81814 R64 3.86161 0.00003 -0.00148 -0.00022 -0.00169 3.85992 R65 3.85198 -0.00004 0.00102 -0.00036 0.00066 3.85264 R66 3.81220 -0.00009 -0.00081 0.00020 -0.00059 3.81161 R67 2.63803 0.00035 0.00106 -0.00028 0.00077 2.63881 R68 2.63393 0.00039 -0.00083 0.00019 -0.00065 2.63328 R69 2.06127 -0.00003 0.00006 -0.00007 -0.00001 2.06126 R70 2.62036 0.00028 0.00024 0.00041 0.00065 2.62101 R71 2.64558 -0.00055 -0.00009 -0.00018 -0.00028 2.64530 R72 2.05000 -0.00046 -0.00065 -0.00010 -0.00075 2.04924 R73 2.64044 0.00033 0.00038 -0.00013 0.00024 2.64068 R74 2.63663 0.00015 0.00055 -0.00035 0.00020 2.63683 R75 2.05097 -0.00001 0.00001 -0.00004 -0.00003 2.05095 R76 2.64417 0.00000 0.00017 -0.00005 0.00010 2.64428 R77 2.62362 -0.00004 -0.00009 -0.00001 -0.00012 2.62350 R78 2.05020 -0.00000 -0.00000 -0.00006 -0.00006 2.05014 R79 2.58963 0.00037 0.00011 0.00010 0.00021 2.58985 R80 2.59699 0.00062 0.00121 -0.00013 0.00109 2.59808 R81 2.76857 0.00057 -0.00461 0.00150 -0.00311 2.76546 R82 2.58587 -0.00106 0.00067 -0.00032 0.00033 2.58620 R83 2.84072 -0.00000 0.00126 -0.00010 0.00116 2.84188 R84 2.75876 0.00096 0.00168 0.00014 0.00182 2.76058 R85 2.83581 0.00027 0.00276 -0.00050 0.00225 2.83806 R86 2.07159 -0.00022 0.00359 -0.00165 0.00195 2.07353 R87 2.07525 -0.00061 -0.00441 0.00086 -0.00355 2.07170 R88 2.07056 0.00000 0.00714 -0.00115 0.00599 2.07655 R89 2.92628 -0.00011 -0.00039 0.00021 -0.00018 2.92610 R90 2.06886 0.00028 0.00035 -0.00003 0.00032 2.06918 R91 2.07214 0.00002 0.00053 -0.00018 0.00035 2.07249 R92 2.93456 0.00050 0.00236 -0.00165 0.00072 2.93528 R93 2.07587 0.00001 -0.00000 0.00004 0.00004 2.07591 R94 2.06792 -0.00002 -0.00014 0.00015 0.00001 2.06793 R95 2.36403 -0.00002 0.00283 -0.00074 0.00209 2.36612 R96 2.41593 -0.00017 -0.00343 0.00139 -0.00204 2.41389 R97 2.58948 -0.00016 0.00027 -0.00039 -0.00012 2.58936 R98 2.59042 0.00028 -0.00074 0.00054 -0.00020 2.59022 R99 2.73202 -0.00037 -0.00047 0.00053 0.00006 2.73209 R100 2.60975 -0.00021 0.00034 -0.00043 -0.00009 2.60966 R101 2.83933 -0.00001 0.00025 -0.00024 0.00002 2.83935 R102 2.75690 0.00041 0.00049 -0.00022 0.00027 2.75717 R103 2.82653 0.00003 -0.00066 0.00081 0.00015 2.82669 R104 2.07066 0.00001 0.00024 -0.00006 0.00018 2.07084 R105 2.07822 0.00000 -0.00002 -0.00002 -0.00003 2.07819 R106 2.06721 0.00000 -0.00038 0.00011 -0.00027 2.06694 R107 2.90096 0.00004 -0.00066 0.00048 -0.00018 2.90078 R108 2.06422 -0.00000 -0.00001 0.00004 0.00003 2.06425 R109 2.06623 -0.00000 0.00002 0.00004 0.00006 2.06629 R110 2.06995 0.00000 0.00004 0.00000 0.00004 2.06999 R111 2.07281 -0.00000 -0.00007 0.00003 -0.00004 2.07277 R112 2.59744 0.00012 0.00010 -0.00013 -0.00004 2.59740 R113 2.58112 -0.00012 -0.00055 0.00030 -0.00024 2.58087 R114 2.73628 0.00037 -0.00031 0.00033 0.00002 2.73629 R115 2.60588 0.00013 0.00041 -0.00022 0.00019 2.60608 R116 2.83972 0.00002 0.00031 -0.00019 0.00012 2.83984 R117 2.75706 -0.00013 0.00011 0.00003 0.00013 2.75719 R118 2.83182 0.00013 -0.00034 0.00013 -0.00021 2.83161 R119 2.07624 -0.00003 0.00022 -0.00001 0.00020 2.07644 R120 2.07822 0.00000 -0.00009 0.00003 -0.00005 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0.98765 -0.00003 -0.00023 0.00001 -0.00022 0.98743 D389 0.02909 0.00002 0.00773 -0.00205 0.00568 0.03477 D390 -3.10777 -0.00003 0.00735 -0.00083 0.00652 -3.10126 D391 -3.13491 -0.00004 -0.00018 -0.00082 -0.00100 -3.13591 D392 0.01141 -0.00009 -0.00056 0.00039 -0.00016 0.01125 D393 -0.05744 0.00031 -0.00766 0.00058 -0.00709 -0.06452 D394 3.10210 0.00003 -0.00700 0.00017 -0.00683 3.09527 D395 3.10684 0.00037 0.00032 -0.00065 -0.00032 3.10652 D396 -0.01680 0.00009 0.00098 -0.00105 -0.00007 -0.01687 D397 -3.13849 0.00001 -0.00046 0.00164 0.00118 -3.13731 D398 0.01408 -0.00001 -0.00093 0.00154 0.00060 0.01468 D399 -0.00157 0.00005 -0.00009 0.00044 0.00035 -0.00122 D400 -3.13218 0.00004 -0.00056 0.00034 -0.00023 -3.13241 D401 -0.00832 0.00000 0.00065 -0.00102 -0.00037 -0.00869 D402 3.13400 -0.00008 0.00727 -0.00676 0.00047 3.13448 D403 3.12170 0.00002 0.00116 -0.00092 0.00024 3.12194 D404 -0.01916 -0.00006 0.00777 -0.00666 0.00108 -0.01808 D405 -0.99917 0.00001 0.00268 -0.00170 0.00098 -0.99819 D406 1.09543 0.00001 0.00287 -0.00177 0.00110 1.09654 D407 -3.09934 0.00000 0.00292 -0.00190 0.00102 -3.09831 D408 2.15587 -0.00001 0.00210 -0.00183 0.00028 2.15615 D409 -2.03271 -0.00001 0.00229 -0.00189 0.00039 -2.03231 D410 0.05571 -0.00002 0.00234 -0.00202 0.00032 0.05602 D411 -3.10778 -0.00034 -0.00041 0.00095 0.00054 -3.10723 D412 0.01607 -0.00006 -0.00105 0.00134 0.00030 0.01636 D413 0.03312 -0.00026 -0.00663 0.00640 -0.00026 0.03287 D414 -3.12622 0.00002 -0.00726 0.00680 -0.00050 -3.12672 D415 1.91764 -0.00006 0.00691 -0.00425 0.00266 1.92030 D416 -2.29740 0.00006 0.00458 -0.00283 0.00175 -2.29566 D417 -0.25215 0.00001 0.00603 -0.00353 0.00250 -0.24965 D418 -1.22310 -0.00016 0.01467 -0.01102 0.00366 -1.21944 D419 0.84505 -0.00004 0.01234 -0.00960 0.00274 0.84779 D420 2.89030 -0.00008 0.01379 -0.01029 0.00349 2.89379 D421 1.93043 0.00017 0.04354 -0.01848 0.02505 1.95548 D422 -2.23826 0.00012 0.05254 -0.02188 0.03065 -2.20761 D423 -0.20339 0.00009 0.05393 -0.02337 0.03057 -0.17282 D424 -0.18308 0.00007 0.04599 -0.01955 0.02643 -0.15665 D425 1.93141 0.00002 0.05499 -0.02296 0.03203 1.96344 D426 -2.31690 -0.00002 0.05638 -0.02444 0.03195 -2.28495 D427 -2.20123 0.00007 0.04531 -0.01915 0.02615 -2.17507 D428 -0.08673 0.00002 0.05431 -0.02256 0.03175 -0.05498 D429 1.94814 -0.00001 0.05570 -0.02404 0.03167 1.97981 D430 3.08588 -0.00007 -0.04232 0.01325 -0.02906 3.05682 D431 -0.06260 0.00010 -0.05628 0.02169 -0.03459 -0.09719 D432 0.94144 -0.00008 -0.05209 0.01789 -0.03419 0.90726 D433 -2.20703 0.00009 -0.06605 0.02633 -0.03972 -2.24675 D434 -1.03115 -0.00004 -0.05189 0.01762 -0.03428 -1.06543 D435 2.10356 0.00014 -0.06585 0.02605 -0.03981 2.06375 D436 -2.48017 0.00008 0.00477 0.00528 0.01005 -2.47011 D437 -0.36235 0.00011 0.00620 0.00251 0.00871 -0.35364 D438 1.73566 0.00021 0.00605 0.00323 0.00927 1.74494 D439 0.63877 -0.00014 -0.00047 0.00392 0.00345 0.64222 D440 2.75659 -0.00011 0.00096 0.00114 0.00210 2.75869 D441 -1.42858 -0.00001 0.00081 0.00186 0.00267 -1.42591 D442 -2.42905 -0.00018 -0.13548 0.00452 -0.13096 -2.56002 D443 -0.30129 -0.00011 -0.13479 0.00465 -0.13014 -0.43143 D444 1.80824 -0.00007 -0.14217 0.00527 -0.13690 1.67133 D445 0.69796 0.00003 -0.12995 0.00880 -0.12115 0.57681 D446 2.82572 0.00009 -0.12926 0.00893 -0.12033 2.70540 D447 -1.34793 0.00013 -0.13664 0.00955 -0.12709 -1.47502 D448 -1.43620 0.00016 -0.20963 0.01761 -0.19203 -1.62823 D449 0.66391 0.00007 -0.20686 0.01803 -0.18882 0.47509 D450 2.77051 0.00021 -0.19889 0.01812 -0.18077 2.58974 D451 1.69318 -0.00012 -0.21643 0.01022 -0.20622 1.48696 D452 -2.48989 -0.00021 -0.21366 0.01064 -0.20301 -2.69290 D453 -0.38329 -0.00007 -0.20570 0.01073 -0.19497 -0.57826 Item Value Threshold Converged? Maximum Force 0.002539 0.002500 NO RMS Force 0.000373 0.001667 YES Maximum Displacement 0.608483 0.010000 NO RMS Displacement 0.066472 0.006667 NO Predicted change in Energy=-2.182326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 16:57:47 2025, MaxMem= 4026531840 cpu: 7.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.722857 -1.691525 2.497964 2 1 0 16.384774 -2.020872 1.753205 3 6 0 15.041386 -0.422325 2.311929 4 1 0 15.066909 0.153170 3.244155 5 6 0 15.701149 0.374926 1.167129 6 1 0 15.842161 -0.305910 0.317733 7 1 0 15.011418 1.165542 0.853041 8 6 0 17.082855 0.953120 1.479842 9 1 0 17.731931 0.180586 1.895094 10 1 0 17.555186 1.314538 0.562105 11 16 0 17.133177 2.332902 2.703314 12 6 0 16.117231 3.572143 1.829901 13 1 0 15.071115 3.255907 1.804439 14 1 0 16.204989 4.503546 2.392853 15 1 0 16.493854 3.733585 0.815716 16 6 0 13.540552 -0.568265 1.981209 17 8 0 12.754888 0.369365 2.094996 18 7 0 21.586710 10.723248 -0.072975 19 1 0 21.373322 10.631861 -1.061750 20 6 0 21.257359 9.535195 0.715664 21 1 0 20.272081 9.642198 1.180790 22 6 0 21.277692 8.294760 -0.202056 23 1 0 22.278231 8.175717 -0.630930 24 1 0 21.057281 7.397786 0.384084 25 16 0 20.091677 8.356292 -1.597240 26 6 0 22.237706 9.281686 1.873237 27 8 0 21.825858 8.720905 2.892493 28 7 0 21.210084 9.348523 6.091013 29 1 0 20.243328 9.265011 5.804032 30 6 0 21.711165 8.355648 7.024108 31 1 0 21.950342 8.833033 7.981045 32 6 0 20.679750 7.231523 7.232850 33 1 0 20.512530 6.694782 6.293868 34 1 0 21.080018 6.527901 7.967396 35 16 0 19.052517 7.889742 7.790216 36 6 0 23.038032 7.726656 6.560550 37 8 0 23.886595 7.374546 7.389135 38 7 0 23.177959 7.537257 5.226203 39 1 0 22.544634 7.997451 4.568776 40 6 0 24.413931 6.982933 4.683097 41 1 0 24.781245 6.262435 5.420445 42 6 0 24.198119 6.290929 3.322706 43 1 0 23.884997 7.039556 2.593113 44 1 0 25.177004 5.929739 2.979295 45 6 0 23.199814 5.176644 3.325024 46 7 0 23.509763 3.860886 3.642224 47 1 0 24.418071 3.502987 3.897036 48 6 0 22.378037 3.114243 3.523250 49 1 0 22.330882 2.050411 3.700522 50 7 0 21.363403 3.873924 3.155424 51 6 0 21.859128 5.154593 3.029712 52 1 0 21.221814 5.978750 2.749234 53 6 0 25.432475 8.140658 4.577955 54 8 0 25.645889 8.763322 3.534045 55 26 0 19.459148 3.205825 2.868223 56 6 0 20.390915 -0.009072 3.618273 57 6 0 20.131531 2.622028 -0.423826 58 6 0 18.511309 6.425226 2.109013 59 6 0 18.855702 3.799928 6.167575 60 7 0 20.141887 1.627326 1.807793 61 6 0 20.390291 0.362037 2.272094 62 6 0 20.680839 -0.557003 1.170943 63 6 0 20.680263 0.204422 0.033760 64 6 0 20.324480 1.559728 0.446805 65 6 0 20.920811 -0.266560 -1.371882 66 6 0 20.768627 -2.053015 1.296765 67 6 0 19.367566 -2.697894 1.433817 68 6 0 18.480662 -2.598244 0.162536 69 8 0 19.044404 -2.716574 -0.949192 70 8 0 17.227084 -2.446603 0.355503 71 7 0 19.323268 4.319843 1.161575 72 6 0 19.664723 3.900755 -0.097511 73 6 0 19.469509 4.959324 -1.062675 74 6 0 18.998167 6.047308 -0.354710 75 6 0 18.923640 5.625329 1.039975 76 6 0 19.743607 4.837179 -2.534922 77 6 0 18.618563 7.403555 -0.858661 78 6 0 17.525587 7.411882 -1.936454 79 7 0 18.756140 4.795122 3.934209 80 6 0 18.445497 6.043204 3.449434 81 6 0 18.064374 6.930665 4.528238 82 6 0 18.144140 6.186717 5.686699 83 6 0 18.593408 4.856810 5.288815 84 6 0 17.710928 8.379746 4.345000 85 6 0 17.864981 6.587122 7.103391 86 6 0 16.447188 7.122448 7.355058 87 7 0 19.607428 2.115137 4.558418 88 6 0 19.329776 2.539327 5.830673 89 6 0 19.607477 1.483609 6.798465 90 6 0 20.059108 0.405474 6.089065 91 6 0 20.038647 0.820185 4.681291 92 6 0 19.402276 1.610787 8.278858 93 6 0 20.495401 -0.941838 6.585851 94 6 0 19.542877 -2.116869 6.239585 95 6 0 20.131088 -3.156844 5.215139 96 8 0 19.400398 -4.153322 5.010281 97 8 0 21.253856 -2.878892 4.702097 98 1 0 19.966997 2.452833 8.704675 99 1 0 18.345019 1.774964 8.530750 100 1 0 19.722336 0.702152 8.797566 101 1 0 18.459720 8.889635 3.723147 102 1 0 16.740529 8.510840 3.844475 103 1 0 17.662814 8.907124 5.301745 104 1 0 20.626610 4.216330 -2.723913 105 1 0 18.906189 4.367400 -3.071057 106 1 0 19.928464 5.814502 -2.989913 107 1 0 20.204533 -1.058817 -1.623415 108 1 0 20.836333 0.546754 -2.102122 109 1 0 21.927424 -0.695070 -1.474878 110 1 0 19.268634 -2.669604 7.147154 111 1 0 18.596717 -1.746109 5.826308 112 1 0 16.237761 8.020571 6.767519 113 1 0 15.721071 6.353657 7.069182 114 1 0 16.298541 7.360945 8.415233 115 1 0 17.830291 6.856814 -2.827889 116 1 0 16.627413 6.931084 -1.533965 117 1 0 17.268361 8.435501 -2.235029 118 1 0 19.507500 -3.760334 1.675468 119 1 0 18.844470 -2.270457 2.294726 120 1 0 21.458718 -1.211154 6.132173 121 1 0 20.647090 -0.880080 7.671720 122 1 0 21.242635 -2.467897 0.401147 123 1 0 21.358443 -2.341798 2.175116 124 1 0 18.679252 3.970681 7.224307 125 1 0 18.218849 7.446949 1.888885 126 1 0 20.326754 2.429460 -1.472996 127 1 0 20.692491 -1.027796 3.865332 128 1 0 18.003644 5.720414 7.751669 129 1 0 18.273684 8.023557 -0.028059 130 6 0 15.548137 -2.413328 3.646930 131 8 0 14.785776 -2.048511 4.547019 132 6 0 16.333465 -3.713121 3.707879 133 1 0 15.707340 -4.473154 4.187325 134 1 0 16.632856 -4.049866 2.710198 135 1 0 17.252106 -3.618590 4.306045 136 7 0 13.181040 -1.779159 1.467033 137 1 0 13.835900 -2.545613 1.546553 138 1 0 12.195985 -1.974379 1.366467 139 6 0 21.446410 11.981892 0.464154 140 8 0 21.326748 12.179189 1.665750 141 6 0 21.457122 13.120111 -0.548032 142 1 0 21.923495 13.995341 -0.090297 143 1 0 21.985310 12.862844 -1.471900 144 1 0 20.423943 13.383998 -0.804321 145 7 0 23.529740 9.593063 1.645457 146 1 0 24.251753 9.373783 2.336743 147 1 0 23.774609 10.120831 0.820779 148 6 0 21.877906 10.526017 5.893450 149 8 0 23.002521 10.712444 6.353761 150 6 0 21.152242 11.555726 5.046241 151 1 0 21.448421 11.465010 3.996433 152 1 0 20.063436 11.448701 5.097118 153 1 0 21.435338 12.552419 5.394036 154 7 0 26.054681 8.423048 5.752381 155 1 0 25.606038 8.075625 6.601554 156 1 0 26.511287 9.325855 5.803234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333090 0.0149588 0.0135567 Leave Link 202 at Tue Apr 1 16:57:47 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18767.4898397362 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 16:57:47 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75225 LenP2D= 218647. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1313 1304 1304 1304 1313 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 16:57:51 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 16:57:51 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.006285 0.011008 0.027762 Rot= 1.000000 -0.000110 -0.000372 0.000077 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98980410929 Leave Link 401 at Tue Apr 1 16:58:02 2025, MaxMem= 4026531840 cpu: 188.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.83769090812 DIIS: error= 5.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.83769090812 IErMin= 1 ErrMin= 5.11D-03 ErrMax= 5.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.834 Goal= None Shift= 0.000 GapD= 0.834 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.21D-04 MaxDP=3.94D-02 OVMax= 3.01D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-04 CP: 1.00D+00 E= -5072.87986335910 Delta-E= -0.042172450980 Rises=F Damp=F DIIS: error= 7.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87986335910 IErMin= 2 ErrMin= 7.64D-04 ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 Coeff-Com: -0.749D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.743D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=5.37D-03 DE=-4.22D-02 OVMax= 6.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 9.99D-01 1.07D+00 E= -5072.88011765492 Delta-E= -0.000254295821 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88011765492 IErMin= 3 ErrMin= 4.35D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-04 BMatP= 2.89D-04 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.501D-01 0.621D+00 0.429D+00 Coeff-En: 0.000D+00 0.179D+00 0.821D+00 Coeff: -0.162D-01 0.322D+00 0.694D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=3.78D-03 DE=-2.54D-04 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 1.08D+00 2.61D-01 E= -5072.87988777009 Delta-E= 0.000229884830 Rises=F Damp=F DIIS: error= 5.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -5072.88011765492 IErMin= 3 ErrMin= 4.35D-04 ErrMax= 5.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-04 BMatP= 2.89D-04 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 Coeff-Com: -0.252D-01 0.288D+00 0.480D+00 0.257D+00 Coeff-En: 0.000D+00 0.000D+00 0.603D+00 0.397D+00 Coeff: -0.738D-02 0.843D-01 0.567D+00 0.356D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=2.08D-03 DE= 2.30D-04 OVMax= 8.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.54D-06 CP: 1.00D+00 1.08D+00 5.87D-01 3.11D-01 E= -5072.88037291496 Delta-E= -0.000485144865 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88037291496 IErMin= 5 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-05 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.132D-01 0.142D+00 0.396D+00 0.252D+00 0.224D+00 Coeff-En: 0.000D+00 0.000D+00 0.174D-01 0.328D-01 0.950D+00 Coeff: -0.132D-01 0.141D+00 0.395D+00 0.251D+00 0.227D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.36D-03 DE=-4.85D-04 OVMax= 2.79D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 1.08D+00 6.32D-01 3.70D-01 3.73D-01 E= -5072.88042544033 Delta-E= -0.000052525371 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88042544033 IErMin= 6 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-06 BMatP= 7.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.423D-02 0.386D-01 0.217D+00 0.154D+00 0.219D+00 0.376D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.817D-01 0.918D+00 Coeff: -0.423D-02 0.386D-01 0.217D+00 0.154D+00 0.218D+00 0.376D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=5.18D-04 DE=-5.25D-05 OVMax= 1.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.08D+00 6.28D-01 4.02D-01 3.97D-01 CP: 5.57D-01 E= -5072.88043027635 Delta-E= -0.000004836027 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88043027635 IErMin= 7 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 8.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-03-0.607D-03 0.876D-01 0.685D-01 0.127D+00 0.304D+00 Coeff-Com: 0.413D+00 Coeff: -0.455D-03-0.607D-03 0.876D-01 0.685D-01 0.127D+00 0.304D+00 Coeff: 0.413D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.56D-04 DE=-4.84D-06 OVMax= 7.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.15D-07 CP: 1.00D+00 1.08D+00 6.38D-01 3.92D-01 4.57D-01 CP: 6.75D-01 6.66D-01 E= -5072.88043163396 Delta-E= -0.000001357606 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88043163396 IErMin= 8 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-03-0.106D-01 0.707D-02 0.983D-02 0.356D-01 0.127D+00 Coeff-Com: 0.308D+00 0.522D+00 Coeff: 0.763D-03-0.106D-01 0.707D-02 0.983D-02 0.356D-01 0.127D+00 Coeff: 0.308D+00 0.522D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=2.07D-04 DE=-1.36D-06 OVMax= 3.79D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.88D-07 CP: 1.00D+00 1.08D+00 6.40D-01 4.00D-01 4.59D-01 CP: 7.30D-01 8.94D-01 9.84D-01 E= -5072.88043208969 Delta-E= -0.000000455733 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88043208969 IErMin= 9 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-03-0.605D-02-0.203D-01-0.133D-01-0.151D-01-0.104D-01 Coeff-Com: 0.630D-01 0.299D+00 0.703D+00 Coeff: 0.575D-03-0.605D-02-0.203D-01-0.133D-01-0.151D-01-0.104D-01 Coeff: 0.630D-01 0.299D+00 0.703D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=2.23D-04 DE=-4.56D-07 OVMax= 3.94D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.08D+00 6.40D-01 4.04D-01 4.75D-01 CP: 7.79D-01 1.03D+00 1.39D+00 1.19D+00 E= -5072.88043232182 Delta-E= -0.000000232129 Rises=F Damp=F DIIS: error= 7.62D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88043232182 IErMin=10 ErrMin= 7.62D-06 ErrMax= 7.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.273D-02-0.262D-01-0.214D-01-0.449D-01-0.117D+00 Coeff-Com: -0.197D+00-0.138D+00 0.705D+00 0.836D+00 Coeff: -0.552D-04 0.273D-02-0.262D-01-0.214D-01-0.449D-01-0.117D+00 Coeff: -0.197D+00-0.138D+00 0.705D+00 0.836D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=3.20D-04 DE=-2.32D-07 OVMax= 5.65D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.08D+00 6.42D-01 4.07D-01 4.92D-01 CP: 8.63D-01 1.26D+00 1.84D+00 1.98D+00 9.51D-01 E= -5072.88043252230 Delta-E= -0.000000200482 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88043252230 IErMin=11 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.430D-02-0.144D-01-0.130D-01-0.312D-01-0.903D-01 Coeff-Com: -0.179D+00-0.205D+00 0.333D+00 0.661D+00 0.535D+00 Coeff: -0.238D-03 0.430D-02-0.144D-01-0.130D-01-0.312D-01-0.903D-01 Coeff: -0.179D+00-0.205D+00 0.333D+00 0.661D+00 0.535D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=1.35D-04 DE=-2.00D-07 OVMax= 2.37D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.08D+00 6.42D-01 4.09D-01 5.00D-01 CP: 8.94D-01 1.35D+00 2.06D+00 2.25D+00 1.35D+00 CP: 6.62D-01 E= -5072.88043256308 Delta-E= -0.000000040774 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88043256308 IErMin=12 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.251D-02-0.467D-02-0.468D-02-0.127D-01-0.397D-01 Coeff-Com: -0.863D-01-0.117D+00 0.879D-01 0.292D+00 0.386D+00 0.497D+00 Coeff: -0.159D-03 0.251D-02-0.467D-02-0.468D-02-0.127D-01-0.397D-01 Coeff: -0.863D-01-0.117D+00 0.879D-01 0.292D+00 0.386D+00 0.497D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.49D-05 DE=-4.08D-08 OVMax= 5.92D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.00D+00 1.08D+00 6.43D-01 4.09D-01 5.02D-01 CP: 9.03D-01 1.38D+00 2.12D+00 2.35D+00 1.37D+00 CP: 8.90D-01 6.33D-01 E= -5072.88043256824 Delta-E= -0.000000005162 Rises=F Damp=F DIIS: error= 8.76D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88043256824 IErMin=13 ErrMin= 8.76D-07 ErrMax= 8.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-04 0.883D-03-0.204D-03-0.528D-03-0.230D-02-0.896D-02 Coeff-Com: -0.230D-01-0.398D-01-0.120D-01 0.640D-01 0.166D+00 0.382D+00 Coeff-Com: 0.474D+00 Coeff: -0.631D-04 0.883D-03-0.204D-03-0.528D-03-0.230D-02-0.896D-02 Coeff: -0.230D-01-0.398D-01-0.120D-01 0.640D-01 0.166D+00 0.382D+00 Coeff: 0.474D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=1.26D-05 DE=-5.16D-09 OVMax= 2.55D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 1.08D+00 6.43D-01 4.09D-01 5.03D-01 CP: 9.05D-01 1.38D+00 2.14D+00 2.38D+00 1.41D+00 CP: 8.89D-01 8.68D-01 7.61D-01 E= -5072.88043256969 Delta-E= -0.000000001452 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88043256969 IErMin=14 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 9.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-05-0.153D-03 0.113D-02 0.950D-03 0.203D-02 0.532D-02 Coeff-Com: 0.979D-02 0.805D-02-0.307D-01-0.412D-01-0.704D-02 0.920D-01 Coeff-Com: 0.288D+00 0.672D+00 Coeff: 0.475D-05-0.153D-03 0.113D-02 0.950D-03 0.203D-02 0.532D-02 Coeff: 0.979D-02 0.805D-02-0.307D-01-0.412D-01-0.704D-02 0.920D-01 Coeff: 0.288D+00 0.672D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=8.31D-06 DE=-1.45D-09 OVMax= 1.69D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.08D+00 6.43D-01 4.09D-01 5.03D-01 CP: 9.06D-01 1.39D+00 2.15D+00 2.39D+00 1.42D+00 CP: 9.38D-01 9.34D-01 1.02D+00 1.13D+00 E= -5072.88043257040 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88043257040 IErMin=15 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.371D-03 0.862D-03 0.831D-03 0.211D-02 0.641D-02 Coeff-Com: 0.137D-01 0.173D-01-0.175D-01-0.473D-01-0.546D-01-0.516D-01 Coeff-Com: 0.567D-01 0.452D+00 0.621D+00 Coeff: 0.221D-04-0.371D-03 0.862D-03 0.831D-03 0.211D-02 0.641D-02 Coeff: 0.137D-01 0.173D-01-0.175D-01-0.473D-01-0.546D-01-0.516D-01 Coeff: 0.567D-01 0.452D+00 0.621D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=5.05D-06 DE=-7.09D-10 OVMax= 1.13D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 8.30D-09 CP: 1.00D+00 1.08D+00 6.43D-01 4.09D-01 5.03D-01 CP: 9.06D-01 1.39D+00 2.15D+00 2.40D+00 1.43D+00 CP: 9.60D-01 9.98D-01 1.14D+00 1.50D+00 1.18D+00 E= -5072.88043257069 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.88043257069 IErMin=16 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 5.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.143D-03-0.719D-04-0.734D-06 0.214D-03 0.111D-02 Coeff-Com: 0.305D-02 0.604D-02 0.512D-02-0.674D-02-0.287D-01-0.761D-01 Coeff-Com: -0.111D+00-0.716D-01 0.369D+00 0.910D+00 Coeff: 0.108D-04-0.143D-03-0.719D-04-0.734D-06 0.214D-03 0.111D-02 Coeff: 0.305D-02 0.604D-02 0.512D-02-0.674D-02-0.287D-01-0.761D-01 Coeff: -0.111D+00-0.716D-01 0.369D+00 0.910D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=5.49D-06 DE=-2.87D-10 OVMax= 1.20D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.11D-09 CP: 1.00D+00 1.08D+00 6.43D-01 4.09D-01 5.03D-01 CP: 9.07D-01 1.39D+00 2.15D+00 2.40D+00 1.44D+00 CP: 9.80D-01 1.06D+00 1.30D+00 1.85D+00 1.78D+00 CP: 1.34D+00 E= -5072.88043257118 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 7.47D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.88043257118 IErMin=17 ErrMin= 7.47D-08 ErrMax= 7.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-05 0.739D-04-0.457D-03-0.393D-03-0.844D-03-0.224D-02 Coeff-Com: -0.435D-02-0.381D-02 0.120D-01 0.176D-01 0.520D-02-0.313D-01 Coeff-Com: -0.108D+00-0.264D+00-0.203D-01 0.664D+00 0.737D+00 Coeff: -0.272D-05 0.739D-04-0.457D-03-0.393D-03-0.844D-03-0.224D-02 Coeff: -0.435D-02-0.381D-02 0.120D-01 0.176D-01 0.520D-02-0.313D-01 Coeff: -0.108D+00-0.264D+00-0.203D-01 0.664D+00 0.737D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=3.93D-06 DE=-4.95D-10 OVMax= 8.21D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.86D-09 CP: 1.00D+00 1.08D+00 6.43D-01 4.09D-01 5.03D-01 CP: 9.07D-01 1.39D+00 2.15D+00 2.40D+00 1.44D+00 CP: 9.93D-01 1.10D+00 1.40D+00 2.11D+00 2.19D+00 CP: 1.83D+00 1.12D+00 E= -5072.88043256983 Delta-E= 0.000000001350 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.88043257118 IErMin=18 ErrMin= 3.12D-08 ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 8.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-05 0.752D-04-0.233D-03-0.214D-03-0.518D-03-0.150D-02 Coeff-Com: -0.314D-02-0.359D-02 0.524D-02 0.113D-01 0.104D-01 0.221D-02 Coeff-Com: -0.327D-01-0.129D+00-0.106D+00 0.140D+00 0.418D+00 0.690D+00 Coeff: -0.407D-05 0.752D-04-0.233D-03-0.214D-03-0.518D-03-0.150D-02 Coeff: -0.314D-02-0.359D-02 0.524D-02 0.113D-01 0.104D-01 0.221D-02 Coeff: -0.327D-01-0.129D+00-0.106D+00 0.140D+00 0.418D+00 0.690D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=1.56D-06 DE= 1.35D-09 OVMax= 2.90D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.42D-09 CP: 1.00D+00 1.08D+00 6.43D-01 4.09D-01 5.03D-01 CP: 9.07D-01 1.39D+00 2.16D+00 2.40D+00 1.44D+00 CP: 9.97D-01 1.11D+00 1.43D+00 2.20D+00 2.35D+00 CP: 2.04D+00 1.29D+00 9.29D-01 E= -5072.88043257109 Delta-E= -0.000000001259 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -5072.88043257118 IErMin=19 ErrMin= 1.75D-08 ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-13 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-05 0.309D-04-0.523D-04-0.517D-04-0.153D-03-0.448D-03 Coeff-Com: -0.104D-02-0.136D-02 0.749D-03 0.328D-02 0.519D-02 0.748D-02 Coeff-Com: 0.161D-02-0.247D-01-0.587D-01-0.473D-01 0.101D+00 0.405D+00 Coeff-Com: 0.610D+00 Coeff: -0.193D-05 0.309D-04-0.523D-04-0.517D-04-0.153D-03-0.448D-03 Coeff: -0.104D-02-0.136D-02 0.749D-03 0.328D-02 0.519D-02 0.748D-02 Coeff: 0.161D-02-0.247D-01-0.587D-01-0.473D-01 0.101D+00 0.405D+00 Coeff: 0.610D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.52D-09 MaxDP=5.34D-07 DE=-1.26D-09 OVMax= 8.70D-07 SCF Done: E(RB3LYP) = -5072.88043257 A.U. after 19 cycles NFock= 19 Conv=0.15D-08 -V/T= 2.0158 KE= 4.994050769417D+03 PE=-4.951909789496D+04 EE= 2.068467685324D+04 Leave Link 502 at Tue Apr 1 17:05:29 2025, MaxMem= 4026531840 cpu: 8042.8 elap: 447.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 17:05:29 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75225 LenP2D= 218647. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 17:05:30 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 17:05:30 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 17:06:49 2025, MaxMem= 4026531840 cpu: 1416.0 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05130967D+01 5.00523029D-01-1.30910973D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001311 0.000207695 0.000763551 2 1 -0.000101401 -0.000171806 0.000015139 3 6 0.000186437 -0.000199033 0.000125345 4 1 -0.000003675 -0.000000256 0.000000455 5 6 -0.000001009 -0.000001886 -0.000141200 6 1 -0.000040241 0.000008234 -0.000041375 7 1 -0.000021130 -0.000044394 -0.000024718 8 6 -0.000036305 -0.000079150 0.000043484 9 1 -0.000068376 0.000021148 0.000060026 10 1 0.000012009 0.000013205 0.000027192 11 16 -0.000048494 0.000002944 0.000098066 12 6 0.000041812 -0.000031642 -0.000028599 13 1 -0.000004195 0.000022241 -0.000005087 14 1 0.000002660 -0.000002430 0.000021314 15 1 -0.000005713 -0.000002838 -0.000003711 16 6 -0.000169193 0.000353906 -0.000207332 17 8 0.000116667 -0.000208260 0.000051619 18 7 -0.000177048 -0.000112410 0.000082496 19 1 0.000115663 0.000040175 0.000037975 20 6 0.000031228 0.000137545 -0.000172865 21 1 0.000044164 -0.000049214 0.000050679 22 6 0.000147008 0.000097472 -0.000069531 23 1 0.000021561 -0.000055249 0.000015818 24 1 -0.000051474 0.000005581 -0.000012272 25 16 -0.000230007 -0.000124379 0.000058850 26 6 0.000281297 0.000384517 0.000014844 27 8 -0.000128931 -0.000138147 -0.000082122 28 7 0.000101758 0.000160349 -0.000084117 29 1 -0.000069906 -0.000035387 0.000132003 30 6 -0.000004187 -0.000071297 0.000062069 31 1 0.000012243 -0.000057340 0.000015369 32 6 0.000034484 -0.000064444 -0.000079338 33 1 -0.000015171 0.000007641 0.000016822 34 1 -0.000016329 -0.000008866 -0.000000368 35 16 0.000001221 0.000058296 -0.000007047 36 6 0.000126394 0.000338121 -0.000100388 37 8 -0.000165932 -0.000129383 0.000122304 38 7 -0.000138780 -0.000088836 0.000117241 39 1 0.000066949 -0.000013829 -0.000024854 40 6 0.000048663 0.000024741 -0.000004820 41 1 0.000014453 0.000001659 0.000006868 42 6 0.000069053 0.000014421 -0.000000043 43 1 0.000004534 -0.000047181 0.000027325 44 1 -0.000033433 -0.000006621 0.000000338 45 6 -0.000114658 0.000083403 -0.000104887 46 7 -0.000001923 -0.000118387 0.000070114 47 1 0.000004966 0.000028831 -0.000004882 48 6 0.000065552 0.000099029 -0.000082980 49 1 -0.000031900 -0.000006123 0.000014823 50 7 0.000055771 -0.000236454 0.000082119 51 6 0.000025073 0.000051218 0.000087146 52 1 -0.000012953 -0.000018188 0.000010433 53 6 -0.000049419 -0.000003836 -0.000054613 54 8 -0.000020485 -0.000008727 -0.000057280 55 26 -0.000179592 0.000254598 -0.000216840 56 6 -0.000054010 -0.000050814 -0.000060619 57 6 -0.000070599 0.000136252 0.000120382 58 6 -0.000024986 0.000020174 0.000174499 59 6 -0.000025107 0.000024982 0.000027672 60 7 0.000008744 0.000064491 0.000050385 61 6 0.000009946 0.000014046 -0.000003348 62 6 -0.000195777 0.000160975 -0.000064579 63 6 -0.000027864 -0.000442964 0.000035614 64 6 0.000153644 0.000068199 -0.000141103 65 6 -0.000184099 0.000762919 -0.000547669 66 6 0.000100012 -0.000036764 -0.000043185 67 6 -0.000002279 0.000213052 -0.000155442 68 6 0.000302501 -0.000187133 0.000269787 69 8 -0.000311927 -0.000313876 -0.000223577 70 8 -0.000053665 -0.000007877 -0.000389392 71 7 -0.000063778 0.000021693 0.000129114 72 6 0.000129600 -0.000098866 -0.000068876 73 6 -0.000007722 -0.000049333 0.000042345 74 6 -0.000003796 0.000026139 0.000032683 75 6 0.000026860 0.000026113 -0.000131408 76 6 -0.000007354 -0.000006538 0.000014149 77 6 0.000182036 0.000012553 0.000020972 78 6 -0.000019603 0.000001080 -0.000059163 79 7 0.000148215 -0.000011079 0.000180546 80 6 -0.000024064 -0.000028107 -0.000256649 81 6 -0.000014503 -0.000000488 0.000111737 82 6 -0.000023116 0.000060613 -0.000060086 83 6 0.000030028 -0.000033717 -0.000050082 84 6 -0.000009939 0.000020105 -0.000010225 85 6 -0.000118571 -0.000059925 -0.000021058 86 6 0.000035900 0.000009356 -0.000001170 87 7 -0.000012138 -0.000136014 0.000011862 88 6 -0.000034570 0.000055750 -0.000082656 89 6 0.000069099 0.000010915 0.000022935 90 6 0.000025803 -0.000050614 -0.000129869 91 6 0.000100647 0.000133570 0.000113544 92 6 -0.000017994 -0.000008343 -0.000005379 93 6 -0.000021592 0.000027058 0.000079976 94 6 0.000036867 -0.000150278 0.000122805 95 6 -0.000379869 0.000044194 -0.000278130 96 8 0.000123795 0.000144307 0.000244583 97 8 0.000292385 -0.000081840 0.000023574 98 1 0.000002873 0.000001562 0.000013988 99 1 0.000000753 0.000002160 -0.000010891 100 1 -0.000005719 -0.000006354 0.000001354 101 1 -0.000010511 -0.000003289 0.000021987 102 1 -0.000013977 0.000002616 0.000007482 103 1 0.000033421 0.000001618 -0.000006689 104 1 0.000001795 -0.000004316 0.000003438 105 1 0.000000978 0.000002222 -0.000018546 106 1 -0.000001731 0.000017162 -0.000002562 107 1 0.000093083 -0.000481559 0.000759026 108 1 0.000218958 -0.000255868 -0.000016986 109 1 0.000270486 0.000103403 -0.000072980 110 1 -0.000020243 -0.000044482 -0.000021664 111 1 -0.000004568 -0.000041094 0.000011013 112 1 -0.000003905 -0.000004606 -0.000002910 113 1 0.000003827 -0.000000421 -0.000001950 114 1 -0.000002483 -0.000001489 0.000007160 115 1 0.000007107 0.000000214 0.000000813 116 1 -0.000006467 0.000009813 -0.000001568 117 1 -0.000004672 0.000010364 0.000005670 118 1 -0.000066100 -0.000010250 0.000026095 119 1 -0.000010399 -0.000008257 0.000020567 120 1 -0.000035143 0.000011802 -0.000042698 121 1 -0.000006098 0.000056908 -0.000001099 122 1 -0.000018018 0.000076199 -0.000161793 123 1 -0.000035252 -0.000029712 0.000001059 124 1 0.000018701 -0.000000248 0.000002143 125 1 0.000007631 -0.000002263 -0.000002214 126 1 -0.000040045 0.000174800 0.000122697 127 1 -0.000000722 -0.000029431 0.000069154 128 1 -0.000012856 -0.000002399 0.000007612 129 1 -0.000014882 -0.000015738 -0.000002219 130 6 -0.000104115 0.000335995 -0.000359462 131 8 0.000009867 -0.000039899 0.000105684 132 6 0.000297726 -0.000200154 -0.000405173 133 1 -0.000017685 -0.000012047 0.000107302 134 1 -0.000026555 0.000055384 0.000109110 135 1 -0.000162195 0.000038696 0.000064094 136 7 0.000003360 -0.000146291 0.000110459 137 1 -0.000109215 0.000081473 -0.000058243 138 1 0.000065254 0.000025883 -0.000045524 139 6 -0.000071205 -0.000072488 -0.000018133 140 8 0.000061751 0.000024405 0.000024935 141 6 0.000061693 -0.000050415 -0.000017271 142 1 -0.000014921 -0.000000201 0.000005414 143 1 -0.000007942 0.000014431 -0.000009203 144 1 -0.000012103 0.000005298 0.000011621 145 7 -0.000241730 -0.000019985 0.000119842 146 1 -0.000025967 0.000015011 -0.000013758 147 1 0.000027119 -0.000074241 -0.000050918 148 6 0.000050323 -0.000273253 -0.000521076 149 8 0.000024463 0.000164210 0.000308918 150 6 -0.000075335 -0.000003863 0.000306549 151 1 0.000021771 -0.000047281 -0.000080729 152 1 -0.000043516 0.000059435 0.000029077 153 1 0.000037878 -0.000001010 -0.000093318 154 7 0.000217460 -0.000087978 -0.000109367 155 1 0.000004459 0.000036035 0.000037684 156 1 -0.000072075 0.000058840 0.000060941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763551 RMS 0.000128052 Leave Link 716 at Tue Apr 1 17:06:49 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939229 RMS 0.000144600 Search for a local minimum. Step number 40 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14460D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 39 40 DE= -5.19D-04 DEPred=-2.18D-04 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.6000D+00 3.0041D+00 Trust test= 2.38D+00 RLast= 1.00D+00 DXMaxT set to 1.60D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 ITU= 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00075 0.00186 0.00231 0.00252 Eigenvalues --- 0.00259 0.00268 0.00275 0.00296 0.00310 Eigenvalues --- 0.00319 0.00334 0.00371 0.00384 0.00418 Eigenvalues --- 0.00440 0.00507 0.00544 0.00600 0.00628 Eigenvalues --- 0.00683 0.00725 0.00755 0.00771 0.00782 Eigenvalues --- 0.00796 0.00870 0.00919 0.00959 0.01000 Eigenvalues --- 0.01057 0.01077 0.01109 0.01131 0.01180 Eigenvalues --- 0.01235 0.01287 0.01317 0.01337 0.01361 Eigenvalues --- 0.01393 0.01417 0.01421 0.01442 0.01478 Eigenvalues --- 0.01492 0.01518 0.01550 0.01564 0.01589 Eigenvalues --- 0.01609 0.01614 0.01631 0.01657 0.01694 Eigenvalues --- 0.01741 0.01768 0.01796 0.01869 0.01920 Eigenvalues --- 0.01932 0.01948 0.01958 0.01967 0.01980 Eigenvalues --- 0.01994 0.02022 0.02040 0.02041 0.02069 Eigenvalues --- 0.02100 0.02113 0.02146 0.02155 0.02162 Eigenvalues --- 0.02190 0.02250 0.02261 0.02284 0.02333 Eigenvalues --- 0.02383 0.02408 0.02442 0.02494 0.02533 Eigenvalues --- 0.02676 0.02767 0.02836 0.02963 0.03061 Eigenvalues --- 0.03311 0.03328 0.03481 0.03574 0.03688 Eigenvalues --- 0.03913 0.03927 0.04151 0.04251 0.04264 Eigenvalues --- 0.04356 0.04436 0.04518 0.04640 0.04721 Eigenvalues --- 0.04769 0.04814 0.04917 0.04984 0.05045 Eigenvalues --- 0.05098 0.05143 0.05171 0.05338 0.05351 Eigenvalues --- 0.05355 0.05356 0.05432 0.05475 0.05585 Eigenvalues --- 0.05636 0.05672 0.05675 0.05686 0.05795 Eigenvalues --- 0.05827 0.05930 0.05971 0.06184 0.06279 Eigenvalues --- 0.06391 0.06447 0.06709 0.06770 0.06863 Eigenvalues --- 0.06948 0.06968 0.06987 0.07017 0.07046 Eigenvalues --- 0.07070 0.07077 0.07158 0.07182 0.07189 Eigenvalues --- 0.07208 0.07244 0.07372 0.07377 0.07441 Eigenvalues --- 0.07486 0.07524 0.07932 0.07983 0.08148 Eigenvalues --- 0.08744 0.08972 0.09109 0.09243 0.09570 Eigenvalues --- 0.09696 0.09765 0.09816 0.09934 0.10174 Eigenvalues --- 0.10700 0.11181 0.11312 0.11577 0.11656 Eigenvalues --- 0.12022 0.12201 0.12583 0.12910 0.13120 Eigenvalues --- 0.13243 0.13389 0.13459 0.13501 0.13601 Eigenvalues --- 0.13710 0.14181 0.14342 0.14736 0.15282 Eigenvalues --- 0.15395 0.15574 0.15765 0.15827 0.15897 Eigenvalues --- 0.15904 0.15932 0.15955 0.15981 0.15990 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16005 0.16006 0.16006 0.16009 Eigenvalues --- 0.16019 0.16026 0.16030 0.16054 0.16079 Eigenvalues --- 0.16102 0.16107 0.16178 0.16210 0.16366 Eigenvalues --- 0.16383 0.16732 0.17069 0.17259 0.17523 Eigenvalues --- 0.17636 0.17757 0.18110 0.18416 0.18864 Eigenvalues --- 0.18934 0.19199 0.19396 0.19436 0.19832 Eigenvalues --- 0.19998 0.20041 0.20380 0.20665 0.21146 Eigenvalues --- 0.21344 0.21617 0.22178 0.22333 0.22505 Eigenvalues --- 0.22611 0.22825 0.22875 0.22923 0.23025 Eigenvalues --- 0.23448 0.23559 0.23685 0.23699 0.23787 Eigenvalues --- 0.23801 0.23834 0.24096 0.24112 0.24261 Eigenvalues --- 0.24311 0.24443 0.24607 0.24691 0.24768 Eigenvalues --- 0.24827 0.24837 0.24871 0.24882 0.24918 Eigenvalues --- 0.24934 0.24949 0.24963 0.24969 0.24974 Eigenvalues --- 0.24982 0.24988 0.24995 0.25000 0.25006 Eigenvalues --- 0.25041 0.25055 0.25130 0.25278 0.25389 Eigenvalues --- 0.25906 0.26627 0.26915 0.27053 0.27333 Eigenvalues --- 0.27834 0.28050 0.28155 0.28256 0.28366 Eigenvalues --- 0.28412 0.28505 0.28627 0.28722 0.28768 Eigenvalues --- 0.29449 0.29631 0.29877 0.30370 0.30610 Eigenvalues --- 0.30720 0.31093 0.31369 0.31532 0.31688 Eigenvalues --- 0.31997 0.32041 0.32356 0.32423 0.32469 Eigenvalues --- 0.32521 0.32650 0.32782 0.33443 0.33714 Eigenvalues --- 0.33866 0.33881 0.33887 0.33904 0.33927 Eigenvalues --- 0.33941 0.33946 0.33954 0.33961 0.33973 Eigenvalues --- 0.33974 0.33989 0.34019 0.34054 0.34121 Eigenvalues --- 0.34142 0.34171 0.34175 0.34210 0.34225 Eigenvalues --- 0.34238 0.34247 0.34262 0.34271 0.34309 Eigenvalues --- 0.34318 0.34332 0.34335 0.34346 0.34355 Eigenvalues --- 0.34366 0.34373 0.34374 0.34409 0.34415 Eigenvalues --- 0.34421 0.34426 0.34436 0.34443 0.34450 Eigenvalues --- 0.34456 0.34497 0.34514 0.34525 0.34540 Eigenvalues --- 0.34567 0.34607 0.34619 0.34645 0.34648 Eigenvalues --- 0.34670 0.34676 0.34739 0.34760 0.34999 Eigenvalues --- 0.35187 0.35426 0.35542 0.35587 0.35624 Eigenvalues --- 0.36122 0.36181 0.36320 0.36359 0.37309 Eigenvalues --- 0.37384 0.37525 0.37736 0.37838 0.38055 Eigenvalues --- 0.38869 0.39151 0.39403 0.39730 0.41203 Eigenvalues --- 0.41429 0.41774 0.42031 0.43592 0.43853 Eigenvalues --- 0.44309 0.44655 0.44959 0.45223 0.45367 Eigenvalues --- 0.45471 0.45585 0.45660 0.45947 0.45999 Eigenvalues --- 0.46058 0.46101 0.46512 0.47629 0.48144 Eigenvalues --- 0.48373 0.48546 0.48691 0.49013 0.49104 Eigenvalues --- 0.49287 0.49972 0.50915 0.51270 0.51833 Eigenvalues --- 0.52042 0.52081 0.52450 0.52933 0.53638 Eigenvalues --- 0.54199 0.55469 0.58525 0.60915 0.63156 Eigenvalues --- 0.71095 0.76610 0.82319 0.82728 0.84904 Eigenvalues --- 0.88055 0.89605 0.90852 0.91050 0.91581 Eigenvalues --- 0.92236 0.92941 1.05670 1.47516 1.74460 Eigenvalues --- 4.85069 27.63041 Eigenvalue 1 is 1.17D-06 Eigenvector: D291 D288 D289 D286 D290 1 -0.32497 -0.32216 -0.32033 -0.31752 -0.31536 D287 D451 D452 D453 D448 1 -0.31255 -0.20146 -0.19823 -0.19043 -0.18901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.77102806D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -5.19D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2627537185D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 5.11D-06 Info= 0 Equed=N FErr= 4.36D-11 BErr= 5.97D-17 DidBck=T Rises=F RFO-DIIS coefs: -1.73284 2.70255 0.77121 -0.56696 -0.55813 RFO-DIIS coefs: 0.22696 0.30238 0.17675 0.33750 -0.65942 Iteration 1 RMS(Cart)= 0.11046863 RMS(Int)= 0.03850064 Iteration 2 RMS(Cart)= 0.03257780 RMS(Int)= 0.01816067 Iteration 3 RMS(Cart)= 0.02256310 RMS(Int)= 0.00280447 Iteration 4 RMS(Cart)= 0.00333699 RMS(Int)= 0.00007650 Iteration 5 RMS(Cart)= 0.00005596 RMS(Int)= 0.00006107 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006107 ITry= 1 IFail=0 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 1.60D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98310 -0.00002 0.00398 0.00014 0.00412 1.98722 R2 2.74491 -0.00019 -0.00260 -0.00025 -0.00285 2.74206 R3 2.58530 -0.00041 -0.00279 -0.00060 -0.00339 2.58191 R4 2.07086 0.00000 -0.00028 0.00016 -0.00012 2.07074 R5 2.91622 0.00022 -0.00213 0.00109 -0.00104 2.91519 R6 2.91727 0.00011 0.00008 -0.00071 -0.00063 2.91664 R7 2.07431 0.00002 0.00052 -0.00001 0.00051 2.07482 R8 2.06962 -0.00001 0.00037 -0.00004 0.00033 2.06995 R9 2.89147 0.00001 -0.00052 -0.00045 -0.00097 2.89050 R10 2.06192 -0.00003 -0.00030 -0.00008 -0.00038 2.06153 R11 2.06660 -0.00001 0.00026 -0.00015 0.00011 2.06671 R12 3.48613 -0.00022 0.00101 -0.00023 0.00078 3.48692 R13 3.44880 -0.00002 -0.00019 0.00008 -0.00011 3.44869 R14 4.70513 0.00014 0.00031 0.00048 0.00079 4.70592 R15 2.06579 -0.00000 0.00010 0.00005 0.00015 2.06594 R16 2.06329 0.00001 -0.00023 0.00010 -0.00013 2.06316 R17 2.06705 0.00000 0.00008 0.00001 0.00009 2.06714 R18 2.32165 -0.00023 -0.00019 -0.00011 -0.00030 2.32135 R19 2.57717 0.00004 0.00034 -0.00047 -0.00013 2.57703 R20 1.91932 -0.00007 -0.00035 -0.00018 -0.00053 1.91879 R21 2.76565 -0.00020 -0.00216 -0.00054 -0.00270 2.76296 R22 2.59958 -0.00007 -0.00184 -0.00024 -0.00208 2.59750 R23 2.06885 -0.00002 -0.00025 -0.00004 -0.00029 2.06857 R24 2.91613 0.00008 0.00110 0.00008 0.00119 2.91731 R25 2.90632 -0.00009 0.00081 -0.00000 0.00081 2.90713 R26 2.06938 0.00002 -0.00005 0.00010 0.00005 2.06944 R27 2.06725 -0.00000 0.00020 0.00001 0.00021 2.06746 R28 3.46235 -0.00002 -0.00058 0.00010 -0.00048 3.46187 R29 3.59707 -0.00011 -0.00208 -0.00085 -0.00293 3.59414 R30 2.33209 0.00004 0.00063 0.00001 0.00064 2.33273 R31 2.54811 -0.00026 -0.00017 -0.00025 -0.00042 2.54770 R32 1.91222 0.00003 0.00040 0.00024 0.00064 1.91286 R33 2.74339 -0.00000 0.00200 0.00005 0.00205 2.74544 R34 2.58520 -0.00007 -0.00157 -0.00019 -0.00175 2.58345 R35 2.07081 -0.00001 -0.00054 -0.00007 -0.00061 2.07020 R36 2.90984 0.00008 -0.00278 0.00002 -0.00272 2.90712 R37 2.90987 -0.00002 0.00181 -0.00025 0.00155 2.91142 R38 2.06814 -0.00002 -0.00043 -0.00012 -0.00055 2.06759 R39 2.06565 -0.00000 0.00061 0.00001 0.00062 2.06627 R40 3.48028 0.00010 -0.00032 -0.00004 -0.00036 3.47992 R41 3.57492 0.00007 -0.00164 0.00062 -0.00100 3.57393 R42 2.33792 0.00001 -0.00177 -0.00006 -0.00183 2.33608 R43 2.56051 0.00006 0.00179 0.00016 0.00195 2.56246 R44 1.93186 -0.00003 0.00059 0.00013 0.00072 1.93258 R45 2.75788 0.00016 -0.00091 0.00010 -0.00082 2.75706 R46 2.06812 0.00001 -0.00019 -0.00002 -0.00021 2.06792 R47 2.91294 0.00001 -0.00020 -0.00001 -0.00022 2.91273 R48 2.92072 0.00006 -0.00069 -0.00023 -0.00092 2.91980 R49 2.06214 -0.00005 0.00051 -0.00001 0.00049 2.06263 R50 2.07578 -0.00003 0.00008 -0.00003 0.00005 2.07583 R51 2.82718 -0.00001 0.00023 0.00012 0.00031 2.82749 R52 2.62386 0.00005 0.00046 0.00026 0.00071 2.62458 R53 2.59460 -0.00004 -0.00024 -0.00010 -0.00036 2.59424 R54 1.90670 -0.00001 -0.00003 -0.00003 -0.00007 1.90663 R55 2.57200 -0.00006 -0.00006 0.00008 0.00003 2.57203 R56 2.04002 0.00001 0.00008 0.00003 0.00011 2.04013 R57 2.49408 -0.00004 -0.00028 -0.00012 -0.00039 2.49369 R58 2.60595 0.00001 0.00015 -0.00007 0.00004 2.60599 R59 3.85200 -0.00001 -0.00032 0.00010 -0.00023 3.85177 R60 2.03887 -0.00001 0.00002 -0.00002 -0.00001 2.03886 R61 2.33211 0.00004 0.00005 -0.00002 0.00003 2.33214 R62 2.56764 0.00006 0.00128 0.00028 0.00156 2.56920 R63 3.81814 0.00031 -0.00848 0.00102 -0.00747 3.81067 R64 3.85992 -0.00000 0.00384 -0.00075 0.00309 3.86301 R65 3.85264 -0.00002 -0.00145 -0.00007 -0.00151 3.85112 R66 3.81161 -0.00003 0.00105 0.00038 0.00142 3.81303 R67 2.63881 0.00023 -0.00164 0.00031 -0.00132 2.63749 R68 2.63328 0.00025 0.00122 0.00028 0.00150 2.63479 R69 2.06126 0.00004 -0.00003 0.00020 0.00017 2.06143 R70 2.62101 0.00002 -0.00168 0.00043 -0.00125 2.61976 R71 2.64530 -0.00021 0.00057 -0.00006 0.00052 2.64582 R72 2.04924 -0.00016 0.00192 -0.00055 0.00137 2.05061 R73 2.64068 0.00004 -0.00038 -0.00031 -0.00069 2.63999 R74 2.63683 -0.00010 -0.00055 -0.00008 -0.00063 2.63620 R75 2.05095 -0.00000 0.00003 0.00001 0.00005 2.05099 R76 2.64428 -0.00002 -0.00013 -0.00027 -0.00038 2.64389 R77 2.62350 0.00002 0.00020 0.00013 0.00036 2.62385 R78 2.05014 -0.00000 0.00005 0.00008 0.00013 2.05027 R79 2.58985 0.00012 -0.00073 0.00028 -0.00045 2.58939 R80 2.59808 0.00026 -0.00235 0.00041 -0.00194 2.59614 R81 2.76546 0.00039 0.00661 0.00070 0.00731 2.77276 R82 2.58620 -0.00037 -0.00026 -0.00074 -0.00100 2.58520 R83 2.84188 0.00024 -0.00210 -0.00046 -0.00256 2.83932 R84 2.76058 0.00031 -0.00480 0.00127 -0.00353 2.75705 R85 2.83806 -0.00009 -0.00469 -0.00012 -0.00480 2.83326 R86 2.07353 0.00011 -0.00332 -0.00183 -0.00515 2.06838 R87 2.07170 -0.00020 0.00768 -0.00018 0.00750 2.07920 R88 2.07655 0.00021 -0.01191 -0.00030 -0.01221 2.06434 R89 2.92610 0.00022 0.00030 0.00013 0.00043 2.92653 R90 2.06918 0.00010 -0.00089 0.00027 -0.00062 2.06856 R91 2.07249 -0.00001 -0.00078 -0.00002 -0.00080 2.07169 R92 2.93528 0.00029 -0.00213 0.00047 -0.00166 2.93362 R93 2.07591 0.00001 -0.00009 0.00003 -0.00006 2.07585 R94 2.06793 0.00002 0.00013 -0.00000 0.00013 2.06806 R95 2.36612 0.00009 -0.00415 -0.00039 -0.00454 2.36158 R96 2.41389 -0.00001 0.00422 0.00082 0.00504 2.41893 R97 2.58936 -0.00005 0.00030 -0.00014 0.00015 2.58951 R98 2.59022 0.00013 0.00055 0.00008 0.00063 2.59085 R99 2.73209 -0.00008 0.00009 -0.00036 -0.00027 2.73182 R100 2.60966 -0.00003 0.00005 0.00014 0.00020 2.60986 R101 2.83935 0.00000 -0.00014 0.00007 -0.00006 2.83928 R102 2.75717 0.00004 -0.00044 -0.00043 -0.00086 2.75630 R103 2.82669 0.00007 -0.00013 -0.00027 -0.00040 2.82629 R104 2.07084 0.00000 -0.00034 0.00003 -0.00031 2.07053 R105 2.07819 0.00001 0.00004 0.00005 0.00009 2.07827 R106 2.06694 0.00002 0.00055 0.00005 0.00060 2.06754 R107 2.90078 0.00005 0.00030 0.00033 0.00063 2.90141 R108 2.06425 -0.00001 -0.00008 0.00002 -0.00007 2.06419 R109 2.06629 0.00000 -0.00013 0.00002 -0.00010 2.06619 R110 2.06999 0.00000 -0.00004 -0.00003 -0.00007 2.06991 R111 2.07277 0.00001 0.00006 0.00006 0.00012 2.07289 R112 2.59740 0.00008 0.00004 0.00009 0.00014 2.59754 R113 2.58087 -0.00008 0.00061 -0.00013 0.00047 2.58134 R114 2.73629 0.00008 0.00008 0.00002 0.00010 2.73639 R115 2.60608 -0.00007 -0.00053 0.00001 -0.00052 2.60556 R116 2.83984 0.00002 -0.00035 0.00017 -0.00018 2.83966 R117 2.75719 -0.00000 -0.00016 -0.00014 -0.00028 2.75691 R118 2.83161 -0.00004 0.00045 -0.00005 0.00040 2.83201 R119 2.07644 -0.00002 -0.00034 -0.00008 -0.00042 2.07602 R120 2.07817 0.00001 0.00010 0.00005 0.00015 2.07832 R121 2.06647 -0.00001 -0.00061 -0.00000 -0.00061 2.06586 R122 2.90308 -0.00003 -0.00012 -0.00012 -0.00025 2.90284 R123 2.06203 0.00001 0.00032 0.00007 0.00039 2.06242 R124 2.06637 -0.00000 0.00004 -0.00001 0.00002 2.06639 R125 2.07010 -0.00000 0.00003 0.00001 0.00004 2.07014 R126 2.07263 0.00001 0.00007 0.00007 0.00013 2.07276 R127 2.58807 -0.00006 -0.00026 -0.00025 -0.00050 2.58757 R128 2.58965 0.00012 -0.00053 0.00021 -0.00032 2.58933 R129 2.75685 -0.00006 -0.00016 -0.00014 -0.00030 2.75655 R130 2.58388 0.00001 0.00050 0.00003 0.00053 2.58441 R131 2.83449 0.00000 0.00001 0.00013 0.00013 2.83463 R132 2.77361 0.00012 -0.00017 -0.00001 -0.00018 2.77343 R133 2.83610 0.00007 0.00116 0.00025 0.00141 2.83751 R134 2.07807 0.00001 0.00009 0.00005 0.00015 2.07822 R135 2.07715 -0.00000 0.00001 0.00000 0.00001 2.07716 R136 2.06760 0.00000 0.00001 0.00003 0.00004 2.06764 R137 2.93237 0.00005 0.00047 -0.00031 0.00016 2.93252 R138 2.07555 -0.00002 -0.00005 -0.00004 -0.00009 2.07546 R139 2.07520 0.00000 0.00017 0.00009 0.00026 2.07546 R140 2.97416 -0.00005 -0.00033 -0.00007 -0.00040 2.97376 R141 2.07389 0.00001 0.00114 -0.00005 0.00109 2.07498 R142 2.07309 -0.00001 -0.00049 -0.00018 -0.00067 2.07242 R143 2.36695 -0.00023 -0.00109 -0.00012 -0.00120 2.36575 R144 2.39114 0.00023 0.00130 0.00035 0.00166 2.39280 R145 2.33322 0.00006 0.00057 0.00017 0.00074 2.33396 R146 2.87208 0.00014 0.00022 0.00073 0.00095 2.87303 R147 2.06970 0.00007 0.00042 0.00003 0.00044 2.07015 R148 2.06871 -0.00012 -0.00013 -0.00049 -0.00062 2.06809 R149 2.07925 -0.00010 -0.00029 -0.00011 -0.00040 2.07885 R150 1.91098 -0.00014 -0.00005 -0.00053 -0.00058 1.91040 R151 1.90718 -0.00006 -0.00012 -0.00041 -0.00053 1.90665 R152 2.31218 0.00002 0.00066 -0.00001 0.00065 2.31283 R153 2.87846 -0.00002 -0.00002 0.00006 0.00005 2.87850 R154 2.06409 -0.00000 0.00265 0.00002 0.00267 2.06676 R155 2.06897 0.00000 -0.00065 -0.00002 -0.00067 2.06830 R156 2.07249 0.00001 -0.00218 -0.00001 -0.00220 2.07029 R157 1.93387 -0.00003 -0.00031 -0.00012 -0.00043 1.93344 R158 1.90721 0.00001 0.00008 -0.00002 0.00006 1.90728 R159 2.32321 0.00016 0.00104 0.00010 0.00114 2.32435 R160 2.86881 -0.00006 0.00027 0.00013 0.00040 2.86921 R161 2.06841 0.00009 0.00020 0.00047 0.00067 2.06908 R162 2.06970 0.00004 0.00266 0.00026 0.00292 2.07262 R163 2.06534 -0.00002 -0.00212 -0.00022 -0.00234 2.06300 R164 1.93000 0.00002 -0.00040 -0.00011 -0.00051 1.92949 R165 1.91426 0.00002 0.00046 0.00005 0.00051 1.91477 A1 2.07060 0.00003 0.00502 -0.00034 0.00406 2.07466 A2 2.10714 -0.00022 0.00079 -0.00097 -0.00081 2.10633 A3 2.10442 0.00020 -0.00383 0.00137 -0.00309 2.10133 A4 1.91664 -0.00019 -0.00022 -0.00017 -0.00039 1.91625 A5 1.92394 0.00041 -0.00042 0.00139 0.00097 1.92491 A6 1.98335 0.00007 0.00522 0.00047 0.00568 1.98903 A7 1.92816 -0.00004 -0.00143 0.00017 -0.00127 1.92689 A8 1.82816 0.00010 -0.00005 -0.00078 -0.00083 1.82733 A9 1.88132 -0.00037 -0.00321 -0.00120 -0.00441 1.87691 A10 1.88444 0.00024 0.00062 0.00052 0.00114 1.88558 A11 1.89278 -0.00016 -0.00199 0.00065 -0.00134 1.89144 A12 2.01493 -0.00015 0.00369 -0.00005 0.00364 2.01857 A13 1.88256 -0.00005 -0.00056 -0.00016 -0.00072 1.88184 A14 1.85097 0.00002 -0.00192 -0.00062 -0.00254 1.84843 A15 1.93320 0.00011 -0.00002 -0.00036 -0.00038 1.93282 A16 1.92561 0.00023 -0.00380 0.00013 -0.00367 1.92193 A17 1.92132 0.00015 -0.00273 -0.00009 -0.00282 1.91850 A18 2.02952 -0.00073 0.00398 -0.00025 0.00374 2.03326 A19 1.87175 -0.00006 0.00165 0.00067 0.00232 1.87407 A20 1.83478 0.00001 0.00095 -0.00051 0.00045 1.83523 A21 1.87297 0.00042 0.00009 0.00012 0.00021 1.87318 A22 1.74700 0.00003 -0.00040 0.00050 0.00011 1.74710 A23 1.90883 0.00081 -0.00593 0.00149 -0.00444 1.90439 A24 1.88985 -0.00039 0.00455 -0.00052 0.00403 1.89388 A25 1.92563 0.00004 -0.00034 -0.00008 -0.00041 1.92521 A26 1.86267 -0.00003 -0.00029 0.00011 -0.00018 1.86249 A27 1.93080 0.00000 0.00030 0.00001 0.00031 1.93111 A28 1.91315 -0.00001 0.00044 0.00015 0.00059 1.91373 A29 1.92900 -0.00001 -0.00016 -0.00012 -0.00028 1.92872 A30 1.90125 0.00001 0.00006 -0.00006 -0.00000 1.90125 A31 2.12908 -0.00002 -0.00073 0.00042 -0.00032 2.12876 A32 2.00534 0.00008 0.00009 -0.00063 -0.00055 2.00479 A33 2.14596 -0.00006 0.00082 0.00027 0.00108 2.14704 A34 1.98699 0.00006 0.00158 0.00082 0.00242 1.98940 A35 2.02753 -0.00001 0.00501 0.00054 0.00558 2.03311 A36 2.10526 -0.00002 -0.00233 0.00017 -0.00213 2.10313 A37 1.93064 0.00006 0.00038 0.00004 0.00042 1.93106 A38 1.90615 -0.00001 0.00153 0.00023 0.00176 1.90791 A39 1.97790 -0.00006 -0.00262 -0.00028 -0.00291 1.97499 A40 1.92100 -0.00006 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0.00016 0.40299 0.00711 0.41011 -0.16815 Item Value Threshold Converged? Maximum Force 0.000939 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 1.163882 0.010000 NO RMS Displacement 0.133812 0.006667 NO Predicted change in Energy=-1.165649D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 17:06:50 2025, MaxMem= 4026531840 cpu: 7.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.701445 -1.647099 2.362764 2 1 0 16.394515 -1.972090 1.641733 3 6 0 15.024868 -0.379143 2.162675 4 1 0 15.013451 0.187409 3.100568 5 6 0 15.725500 0.431764 1.053029 6 1 0 15.881903 -0.233061 0.193356 7 1 0 15.053066 1.236448 0.736554 8 6 0 17.105196 0.987546 1.409657 9 1 0 17.752472 0.184879 1.765828 10 1 0 17.575602 1.416116 0.520200 11 16 0 17.158194 2.272766 2.732588 12 6 0 16.086667 3.546594 1.984457 13 1 0 15.049082 3.203061 1.960128 14 1 0 16.165031 4.433455 2.616370 15 1 0 16.431121 3.797126 0.976901 16 6 0 13.538542 -0.516810 1.770208 17 8 0 12.747614 0.416607 1.880420 18 7 0 21.392114 10.706248 -0.010663 19 1 0 21.190176 10.625622 -1.002486 20 6 0 21.139301 9.482667 0.748716 21 1 0 20.150463 9.516503 1.216995 22 6 0 21.236548 8.265869 -0.196371 23 1 0 22.246724 8.207595 -0.615166 24 1 0 21.055325 7.346216 0.367848 25 16 0 20.069865 8.293543 -1.608499 26 6 0 22.136445 9.268475 1.900436 27 8 0 21.757364 8.688975 2.922339 28 7 0 21.341658 9.408990 6.125818 29 1 0 20.386705 9.366147 5.792862 30 6 0 21.788430 8.355915 7.021431 31 1 0 22.028564 8.777992 8.003422 32 6 0 20.715999 7.261283 7.156662 33 1 0 20.546859 6.776317 6.190585 34 1 0 21.076881 6.507653 7.861913 35 16 0 19.103827 7.949728 7.720612 36 6 0 23.101669 7.708194 6.542387 37 8 0 23.954071 7.334089 7.355806 38 7 0 23.216305 7.524427 5.203799 39 1 0 22.573054 7.991184 4.560188 40 6 0 24.444008 6.981463 4.632362 41 1 0 24.837363 6.265996 5.360961 42 6 0 24.201418 6.287599 3.277572 43 1 0 23.870184 7.035176 2.554542 44 1 0 25.173617 5.929477 2.912551 45 6 0 23.207042 5.169854 3.302273 46 7 0 23.526046 3.858329 3.629518 47 1 0 24.438992 3.506696 3.876209 48 6 0 22.395599 3.106529 3.532725 49 1 0 22.353861 2.044392 3.721500 50 7 0 21.374165 3.858282 3.168178 51 6 0 21.863087 5.139635 3.023909 52 1 0 21.218241 5.958054 2.743859 53 6 0 25.438918 8.156420 4.502223 54 8 0 25.606477 8.787987 3.455278 55 26 0 19.471226 3.181039 2.894859 56 6 0 20.399006 -0.025006 3.686030 57 6 0 20.165636 2.561439 -0.386729 58 6 0 18.501192 6.381391 2.089461 59 6 0 18.876130 3.821796 6.187221 60 7 0 20.159162 1.593197 1.859556 61 6 0 20.406621 0.332892 2.337022 62 6 0 20.709266 -0.596425 1.242630 63 6 0 20.712795 0.157992 0.101424 64 6 0 20.354825 1.514446 0.502025 65 6 0 20.947651 -0.274164 -1.314900 66 6 0 20.784326 -2.089691 1.391079 67 6 0 19.368359 -2.711936 1.469623 68 6 0 18.546371 -2.585587 0.158774 69 8 0 19.158392 -2.726470 -0.921649 70 8 0 17.290746 -2.375886 0.292728 71 7 0 19.329542 4.269848 1.170550 72 6 0 19.684166 3.840215 -0.081409 73 6 0 19.483591 4.885125 -1.060051 74 6 0 18.994228 5.975433 -0.367860 75 6 0 18.917145 5.569916 1.031086 76 6 0 19.769234 4.750340 -2.528962 77 6 0 18.601997 7.321228 -0.889237 78 6 0 17.529610 7.303614 -1.987874 79 7 0 18.765440 4.782132 3.939616 80 6 0 18.446171 6.020572 3.435885 81 6 0 18.071265 6.925291 4.502535 82 6 0 18.164008 6.201926 5.672678 83 6 0 18.611825 4.865999 5.294343 84 6 0 17.715870 8.371105 4.299145 85 6 0 17.905619 6.631793 7.084892 86 6 0 16.490730 7.169418 7.346988 87 7 0 19.625761 2.114295 4.600601 88 6 0 19.345558 2.555079 5.866357 89 6 0 19.613165 1.508647 6.846753 90 6 0 20.060658 0.419094 6.151781 91 6 0 20.048042 0.818197 4.739510 92 6 0 19.401447 1.653973 8.324628 93 6 0 20.488702 -0.921803 6.674662 94 6 0 19.531680 -2.101617 6.357945 95 6 0 20.079305 -3.124107 5.294469 96 8 0 19.316065 -4.089300 5.063998 97 8 0 21.214567 -2.873506 4.792798 98 1 0 19.970685 2.496184 8.744260 99 1 0 18.344262 1.829560 8.569046 100 1 0 19.711315 0.748718 8.855340 101 1 0 18.459445 8.870321 3.662934 102 1 0 16.740502 8.494433 3.806187 103 1 0 17.680157 8.914044 5.247321 104 1 0 20.645553 4.116908 -2.705976 105 1 0 18.930817 4.288752 -3.070715 106 1 0 19.970725 5.722874 -2.987898 107 1 0 20.008039 -0.520841 -1.819177 108 1 0 21.452233 0.516547 -1.890017 109 1 0 21.558035 -1.179386 -1.351650 110 1 0 19.317633 -2.672295 7.271280 111 1 0 18.558520 -1.740008 6.004536 112 1 0 16.269702 8.052837 6.741656 113 1 0 15.762092 6.392605 7.090660 114 1 0 16.358321 7.432349 8.403604 115 1 0 17.860799 6.748893 -2.869963 116 1 0 16.632358 6.809876 -1.599346 117 1 0 17.260363 8.320891 -2.297546 118 1 0 19.479550 -3.777405 1.712736 119 1 0 18.818687 -2.276779 2.309949 120 1 0 21.449767 -1.206605 6.225803 121 1 0 20.642567 -0.834901 7.758639 122 1 0 21.294217 -2.522583 0.524567 123 1 0 21.329552 -2.372017 2.299302 124 1 0 18.701294 4.007305 7.241804 125 1 0 18.198976 7.397168 1.855324 126 1 0 20.370791 2.348446 -1.430793 127 1 0 20.692067 -1.043053 3.946187 128 1 0 18.057733 5.780042 7.750104 129 1 0 18.229355 7.940294 -0.070055 130 6 0 15.478827 -2.378335 3.495230 131 8 0 14.671494 -2.028112 4.361816 132 6 0 16.289661 -3.660639 3.593657 133 1 0 15.663026 -4.432534 4.053623 134 1 0 16.637112 -3.994078 2.610919 135 1 0 17.179361 -3.538278 4.228979 136 7 0 13.201490 -1.714348 1.211640 137 1 0 13.854932 -2.481608 1.291174 138 1 0 12.223176 -1.905473 1.055555 139 6 0 21.178783 11.938276 0.560253 140 8 0 21.035927 12.093318 1.765857 141 6 0 21.165484 13.112653 -0.409754 142 1 0 21.811463 13.902568 -0.016205 143 1 0 21.493874 12.847518 -1.419598 144 1 0 20.148230 13.515721 -0.464168 145 7 0 23.413241 9.629703 1.661895 146 1 0 24.155748 9.412656 2.331504 147 1 0 23.635112 10.149246 0.825528 148 6 0 22.077224 10.548430 5.953802 149 8 0 23.200878 10.668112 6.439564 150 6 0 21.404390 11.637119 5.136894 151 1 0 21.332791 11.354958 4.081392 152 1 0 20.388536 11.834905 5.500008 153 1 0 21.998161 12.549793 5.216008 154 7 0 26.100715 8.439446 5.655620 155 1 0 25.681920 8.085266 6.516839 156 1 0 26.529948 9.356226 5.699802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0332759 0.0150298 0.0135881 Leave Link 202 at Tue Apr 1 17:06:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18780.4230056326 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 17:06:50 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75299 LenP2D= 218864. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1312 1301 1303 1303 1312 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 17:06:53 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 17:06:53 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.012889 -0.024524 -0.056881 Rot= 1.000000 0.000256 0.000770 -0.000176 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99110366134 Leave Link 401 at Tue Apr 1 17:07:04 2025, MaxMem= 4026531840 cpu: 187.9 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.70799975801 DIIS: error= 1.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.70799975801 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-02 BMatP= 8.26D-02 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.49D-03 MaxDP=1.21D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-03 CP: 1.00D+00 E= -5070.61093767259 Delta-E= 2.097062085424 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.03D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -5072.70799975801 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 2.03D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D+00 BMatP= 8.26D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.969D+00 0.310D-01 Coeff: 0.969D+00 0.310D-01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.13D-04 MaxDP=7.22D-02 DE= 2.10D+00 OVMax= 1.71D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 4.07D-04 CP: 9.99D-01 4.66D-02 E= -5072.87232596144 Delta-E= -2.261388288851 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87232596144 IErMin= 3 ErrMin= 2.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.91D-03 BMatP= 8.26D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.447D-01 0.100D+01 Coeff: -0.455D-01 0.447D-01 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=2.01D-02 DE=-2.26D+00 OVMax= 2.32D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.59D-05 CP: 9.98D-01 7.75D-02 1.01D+00 E= -5072.87526633763 Delta-E= -0.002940376195 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87526633763 IErMin= 3 ErrMin= 2.11D-03 ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-03 BMatP= 6.91D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.242D-01 0.626D+00 0.395D+00 Coeff: -0.453D-01 0.242D-01 0.626D+00 0.395D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=1.35D-02 DE=-2.94D-03 OVMax= 2.29D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.32D-05 CP: 9.99D-01 7.85D-02 1.03D+00 5.07D-01 E= -5072.87826491402 Delta-E= -0.002998576383 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87826491402 IErMin= 5 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-03 BMatP= 4.85D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-01 0.138D-01 0.382D+00 0.324D+00 0.310D+00 Coeff: -0.304D-01 0.138D-01 0.382D+00 0.324D+00 0.310D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=7.74D-03 DE=-3.00D-03 OVMax= 1.40D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 9.99D-01 7.76D-02 1.03D+00 5.68D-01 4.83D-01 E= -5072.87901818118 Delta-E= -0.000753267166 Rises=F Damp=F DIIS: error= 9.56D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87901818118 IErMin= 6 ErrMin= 9.56D-04 ErrMax= 9.56D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.34D-04 BMatP= 1.66D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.466D-02 0.154D+00 0.184D+00 0.309D+00 0.361D+00 Coeff: -0.134D-01 0.466D-02 0.154D+00 0.184D+00 0.309D+00 0.361D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=3.78D-03 DE=-7.53D-04 OVMax= 6.54D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.51D-06 CP: 9.99D-01 7.81D-02 1.03D+00 5.72D-01 5.60D-01 CP: 4.18D-01 E= -5072.87934151389 Delta-E= -0.000323332704 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87934151389 IErMin= 7 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-05 BMatP= 5.34D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-02 0.958D-03 0.422D-01 0.741D-01 0.156D+00 0.267D+00 Coeff-Com: 0.463D+00 Coeff: -0.419D-02 0.958D-03 0.422D-01 0.741D-01 0.156D+00 0.267D+00 Coeff: 0.463D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.18D-06 MaxDP=9.03D-04 DE=-3.23D-04 OVMax= 2.75D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.60D-06 CP: 9.99D-01 7.78D-02 1.03D+00 5.68D-01 5.89D-01 CP: 4.58D-01 6.01D-01 E= -5072.87937026217 Delta-E= -0.000028748280 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87937026217 IErMin= 8 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.18D-06 BMatP= 4.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-03-0.361D-04 0.724D-02 0.259D-01 0.592D-01 0.147D+00 Coeff-Com: 0.322D+00 0.440D+00 Coeff: -0.990D-03-0.361D-04 0.724D-02 0.259D-01 0.592D-01 0.147D+00 Coeff: 0.322D+00 0.440D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=3.79D-04 DE=-2.87D-05 OVMax= 2.03D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 9.99D-01 7.78D-02 1.03D+00 5.76D-01 5.80D-01 CP: 4.79D-01 7.44D-01 6.04D-01 E= -5072.87937741558 Delta-E= -0.000007153416 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87937741558 IErMin= 9 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-06 BMatP= 7.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.229D-03-0.419D-02 0.290D-02 0.530D-02 0.569D-01 Coeff-Com: 0.135D+00 0.351D+00 0.452D+00 Coeff: 0.191D-03-0.229D-03-0.419D-02 0.290D-02 0.530D-02 0.569D-01 Coeff: 0.135D+00 0.351D+00 0.452D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=3.86D-04 DE=-7.15D-06 OVMax= 8.33D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 9.99D-01 7.77D-02 1.03D+00 5.77D-01 5.87D-01 CP: 4.92D-01 7.37D-01 8.21D-01 7.79D-01 E= -5072.87938033488 Delta-E= -0.000002919296 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87938033488 IErMin=10 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.27D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.135D-03-0.472D-02-0.478D-02-0.140D-01 0.161D-02 Coeff-Com: -0.206D-03 0.110D+00 0.276D+00 0.636D+00 Coeff: 0.387D-03-0.135D-03-0.472D-02-0.478D-02-0.140D-01 0.161D-02 Coeff: -0.206D-03 0.110D+00 0.276D+00 0.636D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=3.98D-04 DE=-2.92D-06 OVMax= 6.84D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.07D-07 CP: 9.99D-01 7.78D-02 1.03D+00 5.78D-01 5.88D-01 CP: 5.03D-01 7.70D-01 8.93D-01 1.04D+00 1.20D+00 E= -5072.87938135383 Delta-E= -0.000001018947 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87938135383 IErMin=11 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.41D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03 0.413D-04-0.409D-03-0.416D-02-0.116D-01-0.284D-01 Coeff-Com: -0.734D-01-0.122D+00-0.807D-01 0.377D+00 0.943D+00 Coeff: 0.116D-03 0.413D-04-0.409D-03-0.416D-02-0.116D-01-0.284D-01 Coeff: -0.734D-01-0.122D+00-0.807D-01 0.377D+00 0.943D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=5.26D-04 DE=-1.02D-06 OVMax= 9.25D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.38D-07 CP: 9.99D-01 7.77D-02 1.03D+00 5.79D-01 5.90D-01 CP: 5.11D-01 8.05D-01 1.02D+00 1.29D+00 1.86D+00 CP: 1.35D+00 E= -5072.87938207996 Delta-E= -0.000000726130 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87938207996 IErMin=12 ErrMin= 7.98D-06 ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.81D-08 BMatP= 9.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-04 0.813D-04 0.135D-02-0.173D-02-0.368D-02-0.249D-01 Coeff-Com: -0.592D-01-0.142D+00-0.166D+00 0.762D-01 0.770D+00 0.550D+00 Coeff: -0.424D-04 0.813D-04 0.135D-02-0.173D-02-0.368D-02-0.249D-01 Coeff: -0.592D-01-0.142D+00-0.166D+00 0.762D-01 0.770D+00 0.550D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=2.93D-04 DE=-7.26D-07 OVMax= 4.99D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 9.99D-01 7.77D-02 1.03D+00 5.79D-01 5.91D-01 CP: 5.14D-01 8.23D-01 1.09D+00 1.44D+00 2.15D+00 CP: 1.89D+00 7.45D-01 E= -5072.87938233240 Delta-E= -0.000000252447 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87938233240 IErMin=13 ErrMin= 4.46D-06 ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-08 BMatP= 7.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-04 0.455D-04 0.122D-02 0.320D-03 0.279D-02-0.875D-02 Coeff-Com: -0.139D-01-0.588D-01-0.921D-01-0.107D+00 0.182D+00 0.442D+00 Coeff-Com: 0.652D+00 Coeff: -0.782D-04 0.455D-04 0.122D-02 0.320D-03 0.279D-02-0.875D-02 Coeff: -0.139D-01-0.588D-01-0.921D-01-0.107D+00 0.182D+00 0.442D+00 Coeff: 0.652D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=1.90D-04 DE=-2.52D-07 OVMax= 3.06D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 9.99D-01 7.77D-02 1.03D+00 5.79D-01 5.92D-01 CP: 5.16D-01 8.34D-01 1.12D+00 1.54D+00 2.39D+00 CP: 2.08D+00 1.16D+00 8.55D-01 E= -5072.87938241212 Delta-E= -0.000000079719 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87938241212 IErMin=14 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-04 0.138D-04 0.601D-03 0.652D-03 0.347D-02-0.947D-03 Coeff-Com: 0.503D-02-0.924D-02-0.283D-01-0.101D+00-0.558D-01 0.199D+00 Coeff-Com: 0.501D+00 0.486D+00 Coeff: -0.496D-04 0.138D-04 0.601D-03 0.652D-03 0.347D-02-0.947D-03 Coeff: 0.503D-02-0.924D-02-0.283D-01-0.101D+00-0.558D-01 0.199D+00 Coeff: 0.501D+00 0.486D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=5.90D-05 DE=-7.97D-08 OVMax= 9.80D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.19D-08 CP: 9.99D-01 7.78D-02 1.03D+00 5.79D-01 5.92D-01 CP: 5.16D-01 8.36D-01 1.14D+00 1.56D+00 2.46D+00 CP: 2.20D+00 1.21D+00 1.11D+00 6.92D-01 E= -5072.87938242920 Delta-E= -0.000000017084 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87938242920 IErMin=15 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04-0.212D-05 0.104D-03 0.372D-03 0.200D-02 0.144D-02 Coeff-Com: 0.806D-02 0.100D-01 0.574D-02-0.449D-01-0.931D-01 0.206D-01 Coeff-Com: 0.191D+00 0.351D+00 0.548D+00 Coeff: -0.161D-04-0.212D-05 0.104D-03 0.372D-03 0.200D-02 0.144D-02 Coeff: 0.806D-02 0.100D-01 0.574D-02-0.449D-01-0.931D-01 0.206D-01 Coeff: 0.191D+00 0.351D+00 0.548D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=1.97D-05 DE=-1.71D-08 OVMax= 4.75D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 4.07D-08 CP: 9.99D-01 7.78D-02 1.03D+00 5.79D-01 5.93D-01 CP: 5.16D-01 8.38D-01 1.14D+00 1.57D+00 2.48D+00 CP: 2.24D+00 1.27D+00 1.16D+00 9.06D-01 8.02D-01 E= -5072.87938243232 Delta-E= -0.000000003114 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87938243232 IErMin=16 ErrMin= 5.66D-07 ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-06-0.480D-05-0.772D-04 0.854D-04 0.615D-03 0.107D-02 Coeff-Com: 0.443D-02 0.874D-02 0.103D-01-0.714D-02-0.491D-01-0.330D-01 Coeff-Com: 0.137D-01 0.118D+00 0.360D+00 0.571D+00 Coeff: 0.884D-06-0.480D-05-0.772D-04 0.854D-04 0.615D-03 0.107D-02 Coeff: 0.443D-02 0.874D-02 0.103D-01-0.714D-02-0.491D-01-0.330D-01 Coeff: 0.137D-01 0.118D+00 0.360D+00 0.571D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=1.01D-05 DE=-3.11D-09 OVMax= 2.42D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 9.99D-01 7.78D-02 1.03D+00 5.79D-01 5.93D-01 CP: 5.16D-01 8.38D-01 1.14D+00 1.57D+00 2.49D+00 CP: 2.26D+00 1.29D+00 1.21D+00 9.46D-01 1.03D+00 CP: 1.05D+00 E= -5072.87938243536 Delta-E= -0.000000003038 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.87938243536 IErMin=17 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-10 BMatP= 5.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-05-0.239D-05-0.772D-04-0.514D-04-0.166D-03 0.247D-03 Coeff-Com: 0.572D-03 0.271D-02 0.524D-02 0.869D-02-0.463D-02-0.276D-01 Coeff-Com: -0.472D-01-0.272D-01 0.686D-01 0.359D+00 0.662D+00 Coeff: 0.507D-05-0.239D-05-0.772D-04-0.514D-04-0.166D-03 0.247D-03 Coeff: 0.572D-03 0.271D-02 0.524D-02 0.869D-02-0.463D-02-0.276D-01 Coeff: -0.472D-01-0.272D-01 0.686D-01 0.359D+00 0.662D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=7.55D-06 DE=-3.04D-09 OVMax= 1.76D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 9.99D-01 7.78D-02 1.03D+00 5.79D-01 5.93D-01 CP: 5.16D-01 8.38D-01 1.14D+00 1.57D+00 2.49D+00 CP: 2.27D+00 1.31D+00 1.24D+00 1.01D+00 1.14D+00 CP: 1.43D+00 1.22D+00 E= -5072.87938243473 Delta-E= 0.000000000629 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.87938243536 IErMin=18 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-05 0.119D-05-0.108D-04-0.861D-04-0.495D-03-0.435D-03 Coeff-Com: -0.220D-02-0.321D-02-0.223D-02 0.104D-01 0.255D-01-0.327D-03 Coeff-Com: -0.423D-01-0.890D-01-0.161D+00-0.827D-01 0.483D+00 0.865D+00 Coeff: 0.310D-05 0.119D-05-0.108D-04-0.861D-04-0.495D-03-0.435D-03 Coeff: -0.220D-02-0.321D-02-0.223D-02 0.104D-01 0.255D-01-0.327D-03 Coeff: -0.423D-01-0.890D-01-0.161D+00-0.827D-01 0.483D+00 0.865D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=8.76D-06 DE= 6.29D-10 OVMax= 1.97D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 7.80D-09 CP: 9.99D-01 7.78D-02 1.03D+00 5.79D-01 5.93D-01 CP: 5.16D-01 8.38D-01 1.14D+00 1.57D+00 2.50D+00 CP: 2.27D+00 1.32D+00 1.26D+00 1.06D+00 1.30D+00 CP: 1.81D+00 1.88D+00 1.34D+00 E= -5072.87938243517 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -5072.87938243536 IErMin=19 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-11 BMatP= 4.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-07 0.143D-05 0.226D-04-0.263D-04-0.235D-03-0.301D-03 Coeff-Com: -0.151D-02-0.285D-02-0.344D-02 0.226D-02 0.160D-01 0.109D-01 Coeff-Com: -0.449D-02-0.368D-01-0.112D+00-0.190D+00 0.179D-01 0.488D+00 Coeff-Com: 0.816D+00 Coeff: -0.411D-07 0.143D-05 0.226D-04-0.263D-04-0.235D-03-0.301D-03 Coeff: -0.151D-02-0.285D-02-0.344D-02 0.226D-02 0.160D-01 0.109D-01 Coeff: -0.449D-02-0.368D-01-0.112D+00-0.190D+00 0.179D-01 0.488D+00 Coeff: 0.816D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=5.67D-06 DE=-4.44D-10 OVMax= 1.16D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 4.35D-09 CP: 9.99D-01 7.78D-02 1.03D+00 5.79D-01 5.93D-01 CP: 5.16D-01 8.38D-01 1.14D+00 1.58D+00 2.50D+00 CP: 2.27D+00 1.32D+00 1.27D+00 1.08D+00 1.38D+00 CP: 2.07D+00 2.27D+00 1.78D+00 1.16D+00 E= -5072.87938243612 Delta-E= -0.000000000946 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -5072.87938243612 IErMin=20 ErrMin= 9.22D-08 ErrMax= 9.22D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.52D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.773D-06 0.216D-04 0.692D-05-0.409D-04-0.798D-04 Coeff-Com: -0.508D-03-0.113D-02-0.190D-02-0.124D-02 0.432D-02 0.803D-02 Coeff-Com: 0.855D-02-0.682D-03-0.337D-01-0.116D+00-0.136D+00 0.882D-01 Coeff-Com: 0.593D+00 0.588D+00 Coeff: -0.101D-05 0.773D-06 0.216D-04 0.692D-05-0.409D-04-0.798D-04 Coeff: -0.508D-03-0.113D-02-0.190D-02-0.124D-02 0.432D-02 0.803D-02 Coeff: 0.855D-02-0.682D-03-0.337D-01-0.116D+00-0.136D+00 0.882D-01 Coeff: 0.593D+00 0.588D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=2.73D-06 DE=-9.46D-10 OVMax= 5.17D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -5072.87938243525 Delta-E= 0.000000000862 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -5072.87938243612 IErMin=20 ErrMin= 4.26D-08 ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-12 BMatP= 9.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-06 0.434D-05 0.900D-05 0.223D-04 0.371D-04 0.449D-04 Coeff-Com: 0.250D-04-0.366D-03-0.136D-02-0.126D-02 0.247D-02 0.651D-02 Coeff-Com: 0.866D-02 0.579D-02-0.291D-01-0.883D-01-0.520D-01 0.187D+00 Coeff-Com: 0.354D+00 0.608D+00 Coeff: -0.321D-06 0.434D-05 0.900D-05 0.223D-04 0.371D-04 0.449D-04 Coeff: 0.250D-04-0.366D-03-0.136D-02-0.126D-02 0.247D-02 0.651D-02 Coeff: 0.866D-02 0.579D-02-0.291D-01-0.883D-01-0.520D-01 0.187D+00 Coeff: 0.354D+00 0.608D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.36D-09 MaxDP=7.69D-07 DE= 8.62D-10 OVMax= 1.32D-06 SCF Done: E(RB3LYP) = -5072.87938244 A.U. after 21 cycles NFock= 21 Conv=0.24D-08 -V/T= 2.0158 KE= 4.994055498781D+03 PE=-4.954515286581D+04 EE= 2.069779497896D+04 Leave Link 502 at Tue Apr 1 17:15:42 2025, MaxMem= 4026531840 cpu: 9304.2 elap: 518.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 17:15:42 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75299 LenP2D= 218864. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 17:15:43 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 17:15:43 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 17:17:02 2025, MaxMem= 4026531840 cpu: 1419.8 elap: 79.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04252496D+01 6.15491862D-01-1.31460892D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000715081 -0.000282420 0.000028278 2 1 0.000055677 0.000432199 0.000159249 3 6 0.000086720 0.000473567 -0.000217763 4 1 -0.000003629 -0.000102468 0.000064870 5 6 -0.000026756 0.000262302 -0.000338918 6 1 0.000087948 0.000099380 0.000105423 7 1 0.000036328 0.000023865 0.000026966 8 6 0.000060637 -0.000114395 0.000192279 9 1 0.000083194 0.000006610 -0.000074121 10 1 0.000030429 0.000016425 0.000062225 11 16 -0.000369294 -0.000021908 -0.000207614 12 6 0.000031835 0.000034282 -0.000092516 13 1 0.000015133 -0.000018419 0.000012900 14 1 0.000002885 0.000018388 -0.000025430 15 1 -0.000001180 0.000005134 -0.000006842 16 6 0.000048995 -0.000629218 0.000595683 17 8 -0.000125064 0.000206522 -0.000325570 18 7 -0.000228359 0.000034432 -0.000051440 19 1 -0.000100546 -0.000017488 -0.000048429 20 6 -0.000129491 0.000123506 0.000074252 21 1 -0.000018982 -0.000012895 0.000012467 22 6 -0.000147255 -0.000286967 0.000070002 23 1 -0.000031557 0.000019865 -0.000033102 24 1 0.000018768 -0.000000739 0.000027020 25 16 0.000270589 0.000240694 -0.000117122 26 6 -0.000016505 -0.000880739 -0.000395720 27 8 0.000060117 0.000363566 0.000146618 28 7 0.000087072 -0.000463978 -0.000474613 29 1 0.000048331 0.000113295 0.000093743 30 6 0.000191652 0.000265774 -0.000316192 31 1 -0.000108546 0.000098444 0.000037975 32 6 -0.000025240 -0.000062182 0.000133032 33 1 0.000032820 -0.000000308 -0.000038232 34 1 0.000030686 0.000063504 -0.000009912 35 16 0.000007240 -0.000004126 0.000028289 36 6 -0.000411995 -0.000972163 0.000349479 37 8 0.000466522 0.000579335 -0.000518467 38 7 0.000161100 0.000210947 -0.000155923 39 1 -0.000063566 -0.000061545 0.000127152 40 6 -0.000345341 0.000251220 0.000037264 41 1 0.000022232 0.000125623 0.000032473 42 6 0.000019773 -0.000055259 -0.000123430 43 1 -0.000016307 -0.000021032 0.000022481 44 1 0.000036280 0.000015613 -0.000016401 45 6 0.000174351 -0.000087345 0.000046207 46 7 -0.000028323 0.000111929 0.000090788 47 1 -0.000004843 -0.000010622 0.000053883 48 6 0.000035645 -0.000064787 -0.000205576 49 1 0.000013660 0.000008289 0.000005604 50 7 -0.000105282 0.000144456 0.000113187 51 6 -0.000096009 0.000022608 -0.000018238 52 1 0.000027646 0.000022459 0.000018669 53 6 0.001034825 -0.001223337 -0.000659888 54 8 -0.000328349 0.000443464 0.000408212 55 26 -0.000003552 -0.000100620 0.000043443 56 6 -0.000119990 0.000068328 0.000018704 57 6 -0.000043171 0.000561245 0.000051252 58 6 -0.000085995 0.000090146 0.000127790 59 6 0.000016640 -0.000037678 0.000059755 60 7 0.000516632 0.000323296 0.000106477 61 6 -0.000013211 -0.000250620 -0.000589532 62 6 -0.000329587 0.000245365 0.000325312 63 6 0.000866466 -0.000385503 0.000391596 64 6 -0.000904153 -0.000053804 0.000141062 65 6 0.000335401 0.002089424 -0.000960199 66 6 0.000139631 -0.000037901 0.000009391 67 6 0.000122743 -0.000194901 -0.000145930 68 6 -0.000460867 0.000287783 0.000106049 69 8 -0.000107639 0.000155788 -0.000155971 70 8 0.000518164 -0.000479324 -0.000810594 71 7 -0.000110821 0.000181704 0.000082179 72 6 -0.000014148 -0.000071056 -0.000251378 73 6 0.000029940 -0.000028032 0.000012127 74 6 0.000059466 0.000127907 -0.000035898 75 6 0.000190864 -0.000307846 -0.000042245 76 6 0.000042589 0.000032670 -0.000008197 77 6 -0.000217628 -0.000162784 0.000089273 78 6 -0.000018061 0.000052860 -0.000004722 79 7 0.000029635 -0.000081040 -0.000066374 80 6 -0.000010273 0.000054877 0.000048972 81 6 -0.000015147 0.000054800 0.000053341 82 6 -0.000050468 0.000064642 0.000072395 83 6 0.000029155 0.000031711 -0.000179688 84 6 0.000089441 0.000012626 -0.000084182 85 6 -0.000092263 -0.000060330 -0.000096780 86 6 0.000022681 0.000068737 0.000035134 87 7 -0.000164137 -0.000156864 -0.000147361 88 6 0.000040360 -0.000067448 0.000099012 89 6 0.000006332 0.000084480 0.000144103 90 6 -0.000164746 -0.000063164 -0.000049330 91 6 0.000098933 0.000071814 -0.000169232 92 6 0.000055089 0.000018147 0.000036916 93 6 -0.000004254 -0.000149949 0.000036588 94 6 0.000057665 0.000357617 -0.000093744 95 6 0.000340196 -0.000640935 0.000212783 96 8 -0.000114318 0.000093531 -0.000209247 97 8 -0.000367856 0.000007685 0.000136520 98 1 -0.000012596 -0.000006973 -0.000005940 99 1 0.000001209 -0.000000676 -0.000010430 100 1 -0.000015881 0.000037883 0.000005630 101 1 0.000003961 -0.000020839 0.000024433 102 1 0.000000824 -0.000011999 0.000045972 103 1 -0.000034364 0.000034860 0.000004511 104 1 0.000010726 0.000003047 0.000007589 105 1 0.000004799 -0.000002598 0.000014353 106 1 0.000004569 -0.000025042 -0.000000832 107 1 -0.000469140 -0.001737404 0.000665077 108 1 0.000994710 -0.001179472 0.000383527 109 1 -0.000279850 -0.000201492 -0.000090194 110 1 0.000076166 0.000041310 0.000024470 111 1 0.000041939 0.000128817 -0.000058518 112 1 -0.000015422 -0.000014221 0.000027508 113 1 0.000002676 -0.000003577 -0.000001561 114 1 0.000000583 -0.000002874 -0.000020611 115 1 -0.000011727 0.000009360 0.000014141 116 1 0.000002955 -0.000015964 0.000000803 117 1 0.000011340 -0.000025577 0.000007933 118 1 0.000084117 -0.000026050 -0.000056397 119 1 0.000088507 0.000074347 -0.000058588 120 1 -0.000009099 0.000033649 -0.000005130 121 1 -0.000000165 -0.000048690 -0.000027688 122 1 -0.000138960 0.000054810 -0.000443008 123 1 0.000004782 -0.000000147 0.000056268 124 1 -0.000020599 -0.000009904 -0.000013708 125 1 0.000004356 -0.000003136 0.000032851 126 1 -0.000315135 0.000526749 0.000297350 127 1 0.000165837 0.000174807 -0.000023889 128 1 0.000012440 0.000002420 0.000000765 129 1 0.000031248 0.000036949 -0.000014518 130 6 0.000875300 0.000515695 0.001180801 131 8 -0.000213104 -0.000392660 -0.000231236 132 6 -0.000564256 -0.000189019 0.000052706 133 1 0.000189541 -0.000005768 -0.000098409 134 1 -0.000029862 -0.000117340 0.000080954 135 1 -0.000198167 -0.000130763 -0.000013238 136 7 0.000175169 0.000361896 -0.000135851 137 1 0.000112561 -0.000118342 0.000054386 138 1 -0.000102017 -0.000057944 0.000099473 139 6 0.001231254 0.000131205 0.000042854 140 8 -0.000389443 -0.000081904 -0.000027768 141 6 -0.000190948 -0.000072643 -0.000113340 142 1 -0.000120701 -0.000047157 0.000081633 143 1 -0.000046270 -0.000000785 0.000020470 144 1 -0.000046874 0.000088503 -0.000050706 145 7 -0.000035458 0.000333593 0.000022129 146 1 0.000030216 -0.000069358 -0.000079165 147 1 -0.000006585 0.000076030 0.000037632 148 6 -0.000901696 0.001337523 0.002256523 149 8 0.000336287 -0.000652040 -0.000890227 150 6 0.000306747 0.000035558 -0.000520165 151 1 -0.000155690 0.000161785 -0.000011611 152 1 0.000016572 -0.000221556 -0.000142448 153 1 0.000025113 -0.000170737 0.000018460 154 7 -0.000713854 0.000238460 0.000532580 155 1 0.000127010 -0.000014088 -0.000035271 156 1 0.000037026 -0.000011259 0.000041888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256523 RMS 0.000312187 Leave Link 716 at Tue Apr 1 17:17:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003193864 RMS 0.000421947 Search for a local minimum. Step number 41 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42195D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 40 41 DE= 1.05D-03 DEPred=-1.17D-03 R=-9.01D-01 Trust test=-9.01D-01 RLast= 2.00D+00 DXMaxT set to 8.00D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 ITU= 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00000 0.00078 0.00215 0.00231 0.00254 Eigenvalues --- 0.00259 0.00267 0.00275 0.00280 0.00305 Eigenvalues --- 0.00315 0.00332 0.00360 0.00391 0.00411 Eigenvalues --- 0.00441 0.00511 0.00545 0.00606 0.00663 Eigenvalues --- 0.00684 0.00704 0.00761 0.00771 0.00782 Eigenvalues --- 0.00793 0.00873 0.00919 0.00963 0.00993 Eigenvalues --- 0.01049 0.01081 0.01100 0.01130 0.01179 Eigenvalues --- 0.01235 0.01267 0.01306 0.01332 0.01359 Eigenvalues --- 0.01396 0.01415 0.01420 0.01452 0.01480 Eigenvalues --- 0.01495 0.01514 0.01557 0.01570 0.01585 Eigenvalues --- 0.01611 0.01620 0.01637 0.01656 0.01690 Eigenvalues --- 0.01737 0.01774 0.01805 0.01871 0.01920 Eigenvalues --- 0.01936 0.01950 0.01957 0.01961 0.01971 Eigenvalues --- 0.01988 0.02023 0.02043 0.02049 0.02069 Eigenvalues --- 0.02102 0.02117 0.02146 0.02152 0.02165 Eigenvalues --- 0.02188 0.02249 0.02262 0.02276 0.02330 Eigenvalues --- 0.02366 0.02410 0.02442 0.02495 0.02562 Eigenvalues --- 0.02690 0.02824 0.02983 0.03028 0.03117 Eigenvalues --- 0.03313 0.03329 0.03493 0.03581 0.03672 Eigenvalues --- 0.03935 0.03940 0.04162 0.04260 0.04282 Eigenvalues --- 0.04345 0.04476 0.04542 0.04667 0.04711 Eigenvalues --- 0.04769 0.04840 0.04916 0.04978 0.05034 Eigenvalues --- 0.05124 0.05143 0.05182 0.05333 0.05346 Eigenvalues --- 0.05352 0.05357 0.05429 0.05476 0.05564 Eigenvalues --- 0.05639 0.05671 0.05674 0.05695 0.05799 Eigenvalues --- 0.05820 0.05936 0.05981 0.06177 0.06276 Eigenvalues --- 0.06381 0.06431 0.06659 0.06767 0.06851 Eigenvalues --- 0.06885 0.06960 0.07019 0.07041 0.07069 Eigenvalues --- 0.07075 0.07091 0.07156 0.07180 0.07187 Eigenvalues --- 0.07219 0.07255 0.07282 0.07364 0.07520 Eigenvalues --- 0.07524 0.07569 0.07940 0.07978 0.08127 Eigenvalues --- 0.08359 0.08801 0.09006 0.09031 0.09582 Eigenvalues --- 0.09605 0.09766 0.09826 0.09925 0.10041 Eigenvalues --- 0.10216 0.10725 0.11218 0.11541 0.11670 Eigenvalues --- 0.11957 0.12204 0.12597 0.12914 0.13124 Eigenvalues --- 0.13180 0.13365 0.13429 0.13489 0.13562 Eigenvalues --- 0.13741 0.14124 0.14378 0.14724 0.15273 Eigenvalues --- 0.15448 0.15679 0.15765 0.15822 0.15886 Eigenvalues --- 0.15920 0.15934 0.15959 0.15983 0.15986 Eigenvalues --- 0.15993 0.15993 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16007 0.16008 0.16010 Eigenvalues --- 0.16019 0.16027 0.16038 0.16061 0.16071 Eigenvalues --- 0.16093 0.16128 0.16201 0.16293 0.16364 Eigenvalues --- 0.16472 0.16785 0.17095 0.17264 0.17513 Eigenvalues --- 0.17676 0.17887 0.18071 0.18413 0.18865 Eigenvalues --- 0.18874 0.19170 0.19367 0.19394 0.19837 Eigenvalues --- 0.19962 0.20076 0.20362 0.20612 0.21152 Eigenvalues --- 0.21472 0.21646 0.22174 0.22349 0.22522 Eigenvalues --- 0.22592 0.22826 0.22877 0.22962 0.23037 Eigenvalues --- 0.23461 0.23560 0.23661 0.23717 0.23782 Eigenvalues --- 0.23797 0.23834 0.24078 0.24223 0.24261 Eigenvalues --- 0.24353 0.24429 0.24513 0.24686 0.24771 Eigenvalues --- 0.24802 0.24829 0.24859 0.24905 0.24922 Eigenvalues --- 0.24931 0.24948 0.24960 0.24964 0.24976 Eigenvalues --- 0.24982 0.24988 0.24996 0.25007 0.25026 Eigenvalues --- 0.25028 0.25061 0.25300 0.25333 0.25447 Eigenvalues --- 0.25947 0.26670 0.26939 0.27139 0.27257 Eigenvalues --- 0.27866 0.28091 0.28094 0.28207 0.28363 Eigenvalues --- 0.28421 0.28612 0.28634 0.28722 0.29073 Eigenvalues --- 0.29443 0.29568 0.29769 0.30242 0.30596 Eigenvalues --- 0.30712 0.31090 0.31403 0.31619 0.31696 Eigenvalues --- 0.31991 0.32123 0.32421 0.32440 0.32519 Eigenvalues --- 0.32539 0.32659 0.32828 0.33527 0.33726 Eigenvalues --- 0.33867 0.33884 0.33895 0.33902 0.33930 Eigenvalues --- 0.33943 0.33947 0.33959 0.33963 0.33973 Eigenvalues --- 0.33983 0.33992 0.34041 0.34116 0.34141 Eigenvalues --- 0.34170 0.34174 0.34209 0.34223 0.34234 Eigenvalues --- 0.34242 0.34258 0.34270 0.34293 0.34308 Eigenvalues --- 0.34319 0.34332 0.34340 0.34350 0.34358 Eigenvalues --- 0.34366 0.34373 0.34375 0.34401 0.34412 Eigenvalues --- 0.34418 0.34426 0.34432 0.34444 0.34455 Eigenvalues --- 0.34458 0.34486 0.34518 0.34531 0.34566 Eigenvalues --- 0.34569 0.34607 0.34618 0.34648 0.34653 Eigenvalues --- 0.34671 0.34736 0.34760 0.34769 0.34996 Eigenvalues --- 0.35253 0.35428 0.35520 0.35587 0.35619 Eigenvalues --- 0.36112 0.36168 0.36317 0.36446 0.37313 Eigenvalues --- 0.37326 0.37438 0.37703 0.37821 0.38303 Eigenvalues --- 0.38867 0.39358 0.39649 0.40225 0.41213 Eigenvalues --- 0.41525 0.41840 0.42030 0.43603 0.43814 Eigenvalues --- 0.44345 0.44656 0.44705 0.45212 0.45364 Eigenvalues --- 0.45461 0.45501 0.45703 0.45947 0.46003 Eigenvalues --- 0.46049 0.46086 0.46742 0.47095 0.47641 Eigenvalues --- 0.48263 0.48533 0.48619 0.48975 0.49034 Eigenvalues --- 0.49262 0.49948 0.51016 0.51294 0.51896 Eigenvalues --- 0.52018 0.52159 0.52382 0.52932 0.53718 Eigenvalues --- 0.53989 0.55488 0.58517 0.59189 0.65506 Eigenvalues --- 0.71280 0.76307 0.76763 0.82425 0.83292 Eigenvalues --- 0.85144 0.88534 0.89901 0.90848 0.91493 Eigenvalues --- 0.91652 0.92285 0.93029 1.39052 1.50486 Eigenvalues --- 4.76889 27.34312 Eigenvalue 1 is 1.55D-06 Eigenvector: D291 D288 D289 D286 D290 1 -0.32262 -0.32031 -0.31953 -0.31722 -0.31289 D287 D451 D452 D453 D448 1 -0.31058 -0.20585 -0.20242 -0.19448 -0.19185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.02265662D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 1.05D-03 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2505026806D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 2.45D-05 Info= 0 Equed=N FErr= 1.05D-11 BErr= 1.06D-16 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87972174 -5072.87979694 -5072.87986317 -5072.87992961 -5072.88003068 Energies = -5072.88027960 -5072.88039530 -5072.87991359 -5072.88043257 -5072.87938244 Point number 1 has energy -0.5072879722D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87979694 -5072.87986317 -5072.87992961 -5072.88003068 -5072.88027960 Energies = -5072.88039530 -5072.87991359 -5072.88043257 -5072.87938244 Point number 1 has energy -0.5072879797D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.87986317 -5072.87992961 -5072.88003068 -5072.88027960 -5072.88039530 Energies = -5072.87991359 -5072.88043257 -5072.87938244 Point number 1 has energy -0.5072879863D+04 and has been removed EnCoef did 7 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.25399 0.00000 0.00000 0.64667 0.00000 En-DIIS coefs: 0.00000 0.09934 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09491992 RMS(Int)= 0.02982460 Iteration 2 RMS(Cart)= 0.02688023 RMS(Int)= 0.01184213 Iteration 3 RMS(Cart)= 0.01632912 RMS(Int)= 0.00115269 Iteration 4 RMS(Cart)= 0.00119261 RMS(Int)= 0.00005002 Iteration 5 RMS(Cart)= 0.00000470 RMS(Int)= 0.00004991 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004991 ITry= 1 IFail=0 DXMaxC= 1.07D+00 DCOld= 1.00D+10 DXMaxT= 8.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98722 -0.00021 -0.00442 0.00155 -0.00287 1.98435 R2 2.74206 0.00003 0.00315 -0.00105 0.00210 2.74416 R3 2.58191 0.00097 0.00366 -0.00100 0.00266 2.58457 R4 2.07074 0.00000 0.00071 -0.00084 -0.00013 2.07061 R5 2.91519 0.00113 0.00159 -0.00057 0.00102 2.91621 R6 2.91664 -0.00016 0.00033 0.00017 0.00049 2.91713 R7 2.07482 -0.00013 -0.00052 0.00015 -0.00037 2.07445 R8 2.06995 -0.00001 -0.00074 0.00070 -0.00004 2.06991 R9 2.89050 -0.00010 0.00061 0.00013 0.00074 2.89124 R10 2.06153 0.00002 0.00050 -0.00022 0.00028 2.06181 R11 2.06671 -0.00003 -0.00011 -0.00016 -0.00027 2.06644 R12 3.48692 -0.00109 -0.00138 0.00099 -0.00039 3.48653 R13 3.44869 0.00005 0.00019 -0.00016 0.00003 3.44872 R14 4.70592 0.00026 -0.00030 0.00147 0.00116 4.70708 R15 2.06594 -0.00001 -0.00009 -0.00000 -0.00010 2.06584 R16 2.06316 0.00000 0.00016 -0.00001 0.00015 2.06331 R17 2.06714 0.00001 -0.00001 -0.00013 -0.00014 2.06700 R18 2.32135 0.00021 0.00109 -0.00121 -0.00012 2.32123 R19 2.57703 -0.00022 -0.00233 0.00266 0.00033 2.57737 R20 1.91879 0.00007 0.00098 -0.00084 0.00014 1.91893 R21 2.76296 0.00012 0.00286 -0.00097 0.00189 2.76485 R22 2.59750 -0.00007 0.00252 -0.00108 0.00144 2.59894 R23 2.06857 0.00002 0.00041 -0.00024 0.00017 2.06874 R24 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Converged? Maximum Force 0.003194 0.002500 NO RMS Force 0.000422 0.001667 YES Maximum Displacement 1.067656 0.010000 NO RMS Displacement 0.113126 0.006667 NO Predicted change in Energy=-7.649872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 17:17:03 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.727597 -1.682779 2.481935 2 1 0 16.390587 -2.015385 1.738649 3 6 0 15.040162 -0.418382 2.288376 4 1 0 15.051795 0.157100 3.220731 5 6 0 15.705991 0.382980 1.149987 6 1 0 15.850629 -0.294718 0.298597 7 1 0 15.018398 1.175188 0.834683 8 6 0 17.086704 0.958941 1.470507 9 1 0 17.735007 0.182764 1.879989 10 1 0 17.559770 1.329131 0.556756 11 16 0 17.135061 2.328197 2.706143 12 6 0 16.114815 3.571546 1.843738 13 1 0 15.069953 3.251408 1.814504 14 1 0 16.198385 4.497972 2.415486 15 1 0 16.491309 3.744062 0.831360 16 6 0 13.544248 -0.573605 1.940393 17 8 0 12.750534 0.357832 2.046554 18 7 0 21.558116 10.719885 -0.060550 19 1 0 21.350716 10.630278 -1.050551 20 6 0 21.240738 9.525951 0.723311 21 1 0 20.255440 9.622259 1.190582 22 6 0 21.270293 8.289288 -0.199306 23 1 0 22.272321 8.176829 -0.626576 24 1 0 21.053090 7.388902 0.382880 25 16 0 20.087700 8.349688 -1.597213 26 6 0 22.224741 9.276804 1.878996 27 8 0 21.819060 8.708256 2.896574 28 7 0 21.232659 9.358708 6.097800 29 1 0 20.267810 9.282734 5.802199 30 6 0 21.724316 8.355054 7.024800 31 1 0 21.964218 8.823434 7.985911 32 6 0 20.685220 7.236465 7.221359 33 1 0 20.517338 6.707999 6.277926 34 1 0 21.078010 6.524234 7.951746 35 16 0 19.060770 7.901556 7.778987 36 6 0 23.048395 7.721731 6.558312 37 8 0 23.900313 7.370527 7.383359 38 7 0 23.182804 7.531355 5.223269 39 1 0 22.547497 7.992238 4.568089 40 6 0 24.418606 6.981871 4.675261 41 1 0 24.791420 6.262279 5.410701 42 6 0 24.199958 6.290396 3.315044 43 1 0 23.885156 7.039544 2.586623 44 1 0 25.177932 5.929204 2.969050 45 6 0 23.201670 5.176031 3.319664 46 7 0 23.513352 3.860751 3.637784 47 1 0 24.422701 3.503961 3.890425 48 6 0 22.381877 3.113274 3.522742 49 1 0 22.335706 2.049600 3.701294 50 7 0 21.365762 3.871733 3.156681 51 6 0 21.860329 5.152643 3.027665 52 1 0 21.221466 5.975818 2.747829 53 6 0 25.430706 8.144762 4.568024 54 8 0 25.635412 8.771128 3.524632 55 26 0 19.460955 3.204000 2.872482 56 6 0 20.391706 -0.009859 3.628302 57 6 0 20.135975 2.614978 -0.418135 58 6 0 18.508328 6.420045 2.106396 59 6 0 18.859772 3.805172 6.170942 60 7 0 20.143208 1.624020 1.815988 61 6 0 20.390503 0.359016 2.281885 62 6 0 20.678490 -0.562859 1.180704 63 6 0 20.673629 0.196987 0.042957 64 6 0 20.325012 1.554171 0.455371 65 6 0 20.905126 -0.264085 -1.366777 66 6 0 20.765997 -2.058013 1.313320 67 6 0 19.363788 -2.700801 1.445397 68 6 0 18.485373 -2.605151 0.168524 69 8 0 19.054806 -2.725642 -0.939315 70 8 0 17.229671 -2.454374 0.354130 71 7 0 19.325032 4.314619 1.163144 72 6 0 19.669782 3.894604 -0.094647 73 6 0 19.475513 4.951880 -1.061554 74 6 0 18.999015 6.039197 -0.356247 75 6 0 18.922825 5.619229 1.038904 76 6 0 19.753421 4.828321 -2.532935 77 6 0 18.616923 7.394032 -0.862955 78 6 0 17.526924 7.397422 -1.944212 79 7 0 18.758172 4.795003 3.935452 80 6 0 18.444124 6.041004 3.447637 81 6 0 18.063029 6.930909 4.524705 82 6 0 18.146803 6.190578 5.685097 83 6 0 18.597269 4.860281 5.290189 84 6 0 17.704921 8.378428 4.338506 85 6 0 17.872139 6.595532 7.101666 86 6 0 16.454093 7.128556 7.356653 87 7 0 19.610609 2.116771 4.564849 88 6 0 19.332452 2.543498 5.836219 89 6 0 19.608336 1.489056 6.805841 90 6 0 20.060096 0.409436 6.098570 91 6 0 20.040471 0.821750 4.690156 92 6 0 19.401242 1.618685 8.285796 93 6 0 20.498250 -0.935434 6.600827 94 6 0 19.546256 -2.113903 6.265366 95 6 0 20.123998 -3.148719 5.230251 96 8 0 19.389496 -4.141864 5.024668 97 8 0 21.245568 -2.871652 4.713155 98 1 0 19.966575 2.460462 8.711376 99 1 0 18.343849 1.784880 8.535676 100 1 0 19.718956 0.710338 8.806411 101 1 0 18.449647 8.888722 3.712149 102 1 0 16.732093 8.505278 3.841577 103 1 0 17.660147 8.908552 5.293747 104 1 0 20.635693 4.205655 -2.719212 105 1 0 18.916500 4.359886 -3.071028 106 1 0 19.941193 5.805085 -2.988073 107 1 0 20.133992 -0.988435 -1.655390 108 1 0 20.887254 0.571666 -2.077786 109 1 0 21.877725 -0.763347 -1.465410 110 1 0 19.292447 -2.670946 7.176524 111 1 0 18.590412 -1.748288 5.870427 112 1 0 16.240593 8.024048 6.766533 113 1 0 15.728628 6.357209 7.076057 114 1 0 16.308743 7.370533 8.416498 115 1 0 17.836394 6.842672 -2.834195 116 1 0 16.629249 6.913876 -1.543974 117 1 0 17.266896 8.419836 -2.244560 118 1 0 19.501029 -3.762070 1.693517 119 1 0 18.836778 -2.268509 2.301573 120 1 0 21.460109 -1.206613 6.145411 121 1 0 20.653599 -0.866753 7.685803 122 1 0 21.245631 -2.477945 0.423251 123 1 0 21.350738 -2.342335 2.196355 124 1 0 18.683686 3.978093 7.227401 125 1 0 18.212676 7.440377 1.884179 126 1 0 20.333706 2.418725 -1.466273 127 1 0 20.691902 -1.028434 3.877718 128 1 0 18.015249 5.731324 7.752459 129 1 0 18.266656 8.013104 -0.033906 130 6 0 15.539046 -2.408290 3.625909 131 8 0 14.762080 -2.049609 4.515981 132 6 0 16.323072 -3.709034 3.691078 133 1 0 15.689476 -4.471969 4.156141 134 1 0 16.636920 -4.040003 2.696004 135 1 0 17.232150 -3.616470 4.303503 136 7 0 13.200948 -1.785620 1.417569 137 1 0 13.861082 -2.547311 1.497826 138 1 0 12.219593 -1.986868 1.296200 139 6 0 21.406548 11.974705 0.481572 140 8 0 21.278874 12.165088 1.683531 141 6 0 21.414647 13.118675 -0.524129 142 1 0 21.910403 13.981477 -0.073150 143 1 0 21.914247 12.858403 -1.462911 144 1 0 20.380922 13.405494 -0.750874 145 7 0 23.512926 9.604062 1.652920 146 1 0 24.238490 9.384105 2.340221 147 1 0 23.753128 10.133303 0.827789 148 6 0 21.915938 10.526590 5.898864 149 8 0 23.045343 10.696234 6.354546 150 6 0 21.202091 11.565111 5.052443 151 1 0 21.423205 11.417330 3.990699 152 1 0 20.114446 11.523948 5.177057 153 1 0 21.561667 12.555653 5.341658 154 7 0 26.055608 8.429330 5.740983 155 1 0 25.610042 8.079695 6.590830 156 1 0 26.501044 9.337787 5.792571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333325 0.0149681 0.0135564 Leave Link 202 at Tue Apr 1 17:17:03 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18771.0570814644 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 17:17:03 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75236 LenP2D= 218681. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1313 1303 1304 1304 1313 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 17:17:06 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 17:17:06 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.010808 0.020398 0.047947 Rot= 1.000000 -0.000182 -0.000640 0.000152 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98980884575 Leave Link 401 at Tue Apr 1 17:17:17 2025, MaxMem= 4026531840 cpu: 188.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.75879579616 DIIS: error= 9.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.75879579616 IErMin= 1 ErrMin= 9.73D-03 ErrMax= 9.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-02 BMatP= 5.86D-02 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.832 Goal= None Shift= 0.000 GapD= 0.832 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.45D-04 MaxDP=6.60D-02 OVMax= 5.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.45D-04 CP: 9.99D-01 E= -5072.87853545861 Delta-E= -0.119739662452 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87853545861 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-04 BMatP= 5.86D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.717D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.707D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.73D-05 MaxDP=8.98D-03 DE=-1.20D-01 OVMax= 1.02D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.15D-05 CP: 9.99D-01 1.07D+00 E= -5072.87927252571 Delta-E= -0.000737067105 Rises=F Damp=F DIIS: error= 6.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.87927252571 IErMin= 3 ErrMin= 6.43D-04 ErrMax= 6.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-04 BMatP= 8.90D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: -0.477D-01 0.595D+00 0.452D+00 Coeff-En: 0.000D+00 0.200D+00 0.800D+00 Coeff: -0.474D-01 0.593D+00 0.455D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=4.91D-03 DE=-7.37D-04 OVMax= 1.07D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 9.99D-01 1.08D+00 5.32D-01 E= -5072.87996706878 Delta-E= -0.000694543072 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87996706878 IErMin= 4 ErrMin= 4.11D-04 ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 8.90D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: -0.262D-01 0.310D+00 0.329D+00 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.203D+00 0.797D+00 Coeff: -0.260D-01 0.308D+00 0.329D+00 0.389D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.78D-03 DE=-6.95D-04 OVMax= 7.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 9.99D-01 1.08D+00 6.29D-01 5.19D-01 E= -5072.88014412012 Delta-E= -0.000177051337 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88014412012 IErMin= 5 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-05 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.120D-01 0.134D+00 0.181D+00 0.328D+00 0.368D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.220D+00 0.780D+00 Coeff: -0.119D-01 0.134D+00 0.181D+00 0.328D+00 0.369D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=1.72D-03 DE=-1.77D-04 OVMax= 3.49D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 9.99D-01 1.08D+00 6.33D-01 5.90D-01 5.43D-01 E= -5072.88017718991 Delta-E= -0.000033069784 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88017718991 IErMin= 6 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 6.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.372D-02 0.368D-01 0.763D-01 0.201D+00 0.363D+00 0.326D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.305D+00 0.695D+00 Coeff: -0.371D-02 0.367D-01 0.761D-01 0.201D+00 0.363D+00 0.327D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=9.74D-04 DE=-3.31D-05 OVMax= 1.81D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 9.99D-01 1.09D+00 6.27D-01 6.42D-01 5.78D-01 CP: 5.06D-01 E= -5072.88019698918 Delta-E= -0.000019799270 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88019698918 IErMin= 7 ErrMin= 4.87D-05 ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 3.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-03 0.125D-02 0.227D-01 0.908D-01 0.210D+00 0.257D+00 Coeff-Com: 0.419D+00 Coeff: -0.475D-03 0.125D-02 0.227D-01 0.908D-01 0.210D+00 0.257D+00 Coeff: 0.419D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.48D-04 DE=-1.98D-05 OVMax= 1.14D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 9.99D-01 1.09D+00 6.34D-01 6.29D-01 6.70D-01 CP: 5.94D-01 7.24D-01 E= -5072.88020033944 Delta-E= -0.000003350262 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88020033944 IErMin= 8 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 3.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-03-0.103D-01-0.614D-02 0.871D-02 0.505D-01 0.101D+00 Coeff-Com: 0.326D+00 0.529D+00 Coeff: 0.764D-03-0.103D-01-0.614D-02 0.871D-02 0.505D-01 0.101D+00 Coeff: 0.326D+00 0.529D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=3.83D-04 DE=-3.35D-06 OVMax= 6.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.67D-07 CP: 9.99D-01 1.09D+00 6.36D-01 6.44D-01 6.71D-01 CP: 6.65D-01 9.72D-01 9.54D-01 E= -5072.88020181601 Delta-E= -0.000001476576 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88020181601 IErMin= 9 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 6.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-03-0.672D-02-0.101D-01-0.197D-01-0.278D-01-0.928D-02 Coeff-Com: 0.807D-01 0.315D+00 0.677D+00 Coeff: 0.601D-03-0.672D-02-0.101D-01-0.197D-01-0.278D-01-0.928D-02 Coeff: 0.807D-01 0.315D+00 0.677D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.91D-04 DE=-1.48D-06 OVMax= 6.75D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.96D-07 CP: 9.99D-01 1.09D+00 6.38D-01 6.50D-01 6.92D-01 CP: 7.09D-01 1.13D+00 1.35D+00 1.16D+00 E= -5072.88020253623 Delta-E= -0.000000720214 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88020253623 IErMin=10 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-04 0.234D-02-0.457D-02-0.271D-01-0.719D-01-0.973D-01 Coeff-Com: -0.209D+00-0.149D+00 0.682D+00 0.875D+00 Coeff: -0.645D-04 0.234D-02-0.457D-02-0.271D-01-0.719D-01-0.973D-01 Coeff: -0.209D+00-0.149D+00 0.682D+00 0.875D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=5.89D-04 DE=-7.20D-07 OVMax= 1.02D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 9.99D-01 1.09D+00 6.40D-01 6.56D-01 7.20D-01 CP: 7.98D-01 1.40D+00 1.79D+00 1.96D+00 9.97D-01 E= -5072.88020317536 Delta-E= -0.000000639135 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88020317536 IErMin=11 ErrMin= 4.09D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.403D-02-0.396D-03-0.153D-01-0.482D-01-0.734D-01 Coeff-Com: -0.188D+00-0.209D+00 0.323D+00 0.673D+00 0.534D+00 Coeff: -0.241D-03 0.403D-02-0.396D-03-0.153D-01-0.482D-01-0.734D-01 Coeff: -0.188D+00-0.209D+00 0.323D+00 0.673D+00 0.534D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=2.31D-04 DE=-6.39D-07 OVMax= 3.97D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 9.99D-01 1.09D+00 6.40D-01 6.60D-01 7.31D-01 CP: 8.29D-01 1.50D+00 1.99D+00 2.23D+00 1.35D+00 CP: 6.67D-01 E= -5072.88020328887 Delta-E= -0.000000113512 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88020328887 IErMin=12 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.239D-02 0.623D-03-0.551D-02-0.200D-01-0.330D-01 Coeff-Com: -0.920D-01-0.119D+00 0.958D-01 0.303D+00 0.380D+00 0.488D+00 Coeff: -0.157D-03 0.239D-02 0.623D-03-0.551D-02-0.200D-01-0.330D-01 Coeff: -0.920D-01-0.119D+00 0.958D-01 0.303D+00 0.380D+00 0.488D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=5.47D-05 DE=-1.14D-07 OVMax= 9.58D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.81D-08 CP: 9.99D-01 1.09D+00 6.41D-01 6.60D-01 7.33D-01 CP: 8.37D-01 1.52D+00 2.05D+00 2.31D+00 1.38D+00 CP: 8.90D-01 6.15D-01 E= -5072.88020330455 Delta-E= -0.000000015680 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88020330455 IErMin=13 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-04 0.757D-03 0.568D-03-0.182D-03-0.260D-02-0.586D-02 Coeff-Com: -0.200D-01-0.346D-01-0.138D-01 0.503D-01 0.148D+00 0.389D+00 Coeff-Com: 0.488D+00 Coeff: -0.554D-04 0.757D-03 0.568D-03-0.182D-03-0.260D-02-0.586D-02 Coeff: -0.200D-01-0.346D-01-0.138D-01 0.503D-01 0.148D+00 0.389D+00 Coeff: 0.488D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.77D-08 MaxDP=2.49D-05 DE=-1.57D-08 OVMax= 4.71D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 9.99D-01 1.09D+00 6.41D-01 6.61D-01 7.34D-01 CP: 8.39D-01 1.53D+00 2.06D+00 2.34D+00 1.42D+00 CP: 8.92D-01 8.63D-01 7.81D-01 E= -5072.88020330895 Delta-E= -0.000000004391 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88020330895 IErMin=14 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-05-0.145D-03 0.166D-03 0.122D-02 0.330D-02 0.449D-02 Coeff-Com: 0.107D-01 0.905D-02-0.298D-01-0.442D-01-0.947D-02 0.974D-01 Coeff-Com: 0.272D+00 0.685D+00 Coeff: 0.578D-05-0.145D-03 0.166D-03 0.122D-02 0.330D-02 0.449D-02 Coeff: 0.107D-01 0.905D-02-0.298D-01-0.442D-01-0.947D-02 0.974D-01 Coeff: 0.272D+00 0.685D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=1.48D-05 DE=-4.39D-09 OVMax= 2.87D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 9.99D-01 1.09D+00 6.41D-01 6.61D-01 7.34D-01 CP: 8.40D-01 1.53D+00 2.07D+00 2.35D+00 1.43D+00 CP: 9.43D-01 9.37D-01 1.02D+00 1.14D+00 E= -5072.88020331079 Delta-E= -0.000000001848 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88020331079 IErMin=15 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 3.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-04-0.355D-03-0.717D-04 0.931D-03 0.321D-02 0.509D-02 Coeff-Com: 0.141D-01 0.174D-01-0.160D-01-0.469D-01-0.555D-01-0.607D-01 Coeff-Com: 0.273D-01 0.461D+00 0.651D+00 Coeff: 0.225D-04-0.355D-03-0.717D-04 0.931D-03 0.321D-02 0.509D-02 Coeff: 0.141D-01 0.174D-01-0.160D-01-0.469D-01-0.555D-01-0.607D-01 Coeff: 0.273D-01 0.461D+00 0.651D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=9.86D-06 DE=-1.85D-09 OVMax= 2.05D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 9.99D-01 1.09D+00 6.41D-01 6.61D-01 7.35D-01 CP: 8.41D-01 1.54D+00 2.07D+00 2.36D+00 1.44D+00 CP: 9.65D-01 1.00D+00 1.16D+00 1.55D+00 1.19D+00 E= -5072.88020331210 Delta-E= -0.000000001302 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.88020331210 IErMin=16 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-05-0.128D-03-0.128D-03-0.997D-04 0.140D-03 0.657D-03 Coeff-Com: 0.249D-02 0.537D-02 0.589D-02-0.406D-02-0.271D-01-0.836D-01 Coeff-Com: -0.121D+00-0.803D-01 0.381D+00 0.921D+00 Coeff: 0.990D-05-0.128D-03-0.128D-03-0.997D-04 0.140D-03 0.657D-03 Coeff: 0.249D-02 0.537D-02 0.589D-02-0.406D-02-0.271D-01-0.836D-01 Coeff: -0.121D+00-0.803D-01 0.381D+00 0.921D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=9.97D-06 DE=-1.30D-09 OVMax= 2.11D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 9.33D-09 CP: 9.99D-01 1.09D+00 6.41D-01 6.61D-01 7.35D-01 CP: 8.41D-01 1.54D+00 2.07D+00 2.36D+00 1.45D+00 CP: 9.88D-01 1.07D+00 1.32D+00 1.92D+00 1.80D+00 CP: 1.30D+00 E= -5072.88020331134 Delta-E= 0.000000000757 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.88020331210 IErMin=17 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-05 0.632D-04-0.574D-04-0.475D-03-0.128D-02-0.174D-02 Coeff-Com: -0.433D-02-0.371D-02 0.112D-01 0.175D-01 0.471D-02-0.348D-01 Coeff-Com: -0.101D+00-0.257D+00-0.456D-02 0.675D+00 0.700D+00 Coeff: -0.267D-05 0.632D-04-0.574D-04-0.475D-03-0.128D-02-0.174D-02 Coeff: -0.433D-02-0.371D-02 0.112D-01 0.175D-01 0.471D-02-0.348D-01 Coeff: -0.101D+00-0.257D+00-0.456D-02 0.675D+00 0.700D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=6.43D-06 DE= 7.57D-10 OVMax= 1.31D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 5.03D-09 CP: 9.99D-01 1.09D+00 6.41D-01 6.61D-01 7.35D-01 CP: 8.41D-01 1.54D+00 2.08D+00 2.37D+00 1.45D+00 CP: 1.00D+00 1.10D+00 1.41D+00 2.16D+00 2.18D+00 CP: 1.75D+00 1.05D+00 E= -5072.88020331158 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.88020331210 IErMin=18 ErrMin= 7.00D-08 ErrMax= 7.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-05 0.686D-04-0.287D-05-0.256D-03-0.810D-03-0.118D-02 Coeff-Com: -0.319D-02-0.356D-02 0.504D-02 0.114D-01 0.101D-01 0.912D-03 Coeff-Com: -0.297D-01-0.133D+00-0.104D+00 0.173D+00 0.428D+00 0.648D+00 Coeff: -0.396D-05 0.686D-04-0.287D-05-0.256D-03-0.810D-03-0.118D-02 Coeff: -0.319D-02-0.356D-02 0.504D-02 0.114D-01 0.101D-01 0.912D-03 Coeff: -0.297D-01-0.133D+00-0.104D+00 0.173D+00 0.428D+00 0.648D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=2.52D-06 DE=-2.44D-10 OVMax= 4.57D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.50D-09 CP: 9.99D-01 1.09D+00 6.41D-01 6.61D-01 7.35D-01 CP: 8.41D-01 1.54D+00 2.08D+00 2.37D+00 1.45D+00 CP: 1.00D+00 1.11D+00 1.44D+00 2.25D+00 2.32D+00 CP: 1.94D+00 1.19D+00 8.98D-01 E= -5072.88020331279 Delta-E= -0.000000001208 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -5072.88020331279 IErMin=19 ErrMin= 2.61D-08 ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 5.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05 0.280D-04 0.107D-04-0.536D-04-0.224D-03-0.329D-03 Coeff-Com: -0.996D-03-0.131D-02 0.607D-03 0.310D-02 0.508D-02 0.789D-02 Coeff-Com: 0.348D-02-0.244D-01-0.615D-01-0.418D-01 0.104D+00 0.384D+00 Coeff-Com: 0.623D+00 Coeff: -0.183D-05 0.280D-04 0.107D-04-0.536D-04-0.224D-03-0.329D-03 Coeff: -0.996D-03-0.131D-02 0.607D-03 0.310D-02 0.508D-02 0.789D-02 Coeff: 0.348D-02-0.244D-01-0.615D-01-0.418D-01 0.104D+00 0.384D+00 Coeff: 0.623D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.68D-09 MaxDP=9.22D-07 DE=-1.21D-09 OVMax= 1.52D-06 SCF Done: E(RB3LYP) = -5072.88020331 A.U. after 19 cycles NFock= 19 Conv=0.27D-08 -V/T= 2.0158 KE= 4.994061491407D+03 PE=-4.952626821752D+04 EE= 2.068826944134D+04 Leave Link 502 at Tue Apr 1 17:24:51 2025, MaxMem= 4026531840 cpu: 8151.7 elap: 453.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 17:24:51 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75236 LenP2D= 218681. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 17:24:52 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 17:24:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 17:26:11 2025, MaxMem= 4026531840 cpu: 1420.5 elap: 79.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04785634D+01 5.41625409D-01-1.31134270D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000090143 0.000361944 0.000967322 2 1 0.000052662 -0.000150497 0.000095855 3 6 0.000125129 -0.000056246 0.000162817 4 1 0.000055694 0.000071272 0.000016518 5 6 0.000061497 0.000017050 -0.000153627 6 1 -0.000050481 -0.000036585 0.000000759 7 1 -0.000026371 -0.000146985 0.000064190 8 6 -0.000099759 -0.000020956 0.000147223 9 1 -0.000032497 0.000031464 0.000049879 10 1 0.000073277 0.000014013 0.000002002 11 16 -0.000070099 -0.000074896 0.000028990 12 6 0.000013435 0.000021529 0.000022326 13 1 0.000016480 0.000032520 0.000013801 14 1 0.000005938 0.000001427 -0.000000350 15 1 0.000011697 -0.000007323 -0.000012982 16 6 0.000051154 -0.000266483 -0.000540069 17 8 -0.000125119 0.000038856 0.000152338 18 7 0.000082143 0.000028214 0.000165232 19 1 0.000037542 -0.000004645 -0.000022294 20 6 0.000006312 0.000000105 -0.000160517 21 1 -0.000015932 -0.000022464 0.000009581 22 6 0.000228449 0.000071788 -0.000056359 23 1 0.000031910 0.000004704 0.000047249 24 1 -0.000016222 0.000042690 -0.000032212 25 16 0.000047615 -0.000011752 -0.000043268 26 6 0.000245119 0.000568095 -0.000034915 27 8 -0.000159846 -0.000117602 -0.000139210 28 7 -0.000007621 -0.000040938 -0.000015345 29 1 -0.000083710 0.000031885 0.000289700 30 6 0.000013960 -0.000122285 -0.000105898 31 1 0.000034528 -0.000080897 0.000037570 32 6 -0.000076145 -0.000012391 0.000052062 33 1 -0.000011787 0.000004072 -0.000013747 34 1 -0.000000220 0.000006339 -0.000007398 35 16 -0.000005240 0.000036082 -0.000065746 36 6 0.000105733 0.000717375 -0.000442150 37 8 -0.000172121 -0.000344063 0.000387919 38 7 -0.000219484 -0.000096482 0.000244315 39 1 0.000095906 -0.000081811 0.000023393 40 6 0.000093798 -0.000115324 -0.000021227 41 1 0.000026270 -0.000007555 -0.000005169 42 6 -0.000000054 0.000060028 -0.000036257 43 1 0.000005729 -0.000074157 0.000044572 44 1 -0.000009004 0.000006961 0.000015335 45 6 0.000025623 -0.000035841 -0.000088946 46 7 0.000002932 -0.000015187 0.000057680 47 1 -0.000008049 0.000011818 0.000006139 48 6 -0.000023643 -0.000005047 -0.000060639 49 1 -0.000021613 -0.000004569 0.000024001 50 7 0.000040499 -0.000035298 0.000002684 51 6 -0.000027126 0.000029225 0.000139476 52 1 0.000015333 -0.000011121 0.000031816 53 6 -0.000025404 0.000158304 0.000260683 54 8 0.000137484 -0.000023382 -0.000073012 55 26 -0.000037231 0.000215119 -0.000189850 56 6 -0.000084673 0.000017873 0.000194889 57 6 -0.000009655 0.000193125 0.000366155 58 6 -0.000063386 0.000037855 0.000060222 59 6 -0.000020473 0.000057094 0.000026595 60 7 0.000119688 0.000007913 -0.000031272 61 6 0.000093819 -0.000190033 -0.000531734 62 6 -0.000426054 0.000342130 0.000610527 63 6 0.000954178 -0.000101038 -0.000040552 64 6 -0.000419704 0.000041337 -0.000249379 65 6 -0.002004517 0.002260655 -0.001832537 66 6 0.000259832 -0.000030940 -0.000120665 67 6 0.000165786 0.000182674 -0.000081551 68 6 -0.000581353 -0.000370291 0.000388669 69 8 0.000048323 -0.000145625 -0.000316648 70 8 0.000349487 0.000023013 -0.000667010 71 7 -0.000146073 0.000155391 0.000172762 72 6 0.000171925 -0.000106653 -0.000177926 73 6 -0.000080106 -0.000208572 0.000054895 74 6 0.000007980 0.000191297 0.000042166 75 6 0.000044612 -0.000101210 -0.000068753 76 6 -0.000025061 0.000010943 -0.000011798 77 6 -0.000202182 -0.000228807 0.000079095 78 6 0.000015699 -0.000011605 0.000013693 79 7 0.000084866 0.000030176 0.000179893 80 6 0.000002617 0.000089221 -0.000115115 81 6 -0.000041095 -0.000045072 0.000047358 82 6 0.000009464 0.000077373 0.000045080 83 6 -0.000008463 -0.000117518 -0.000078826 84 6 0.000090473 0.000023049 -0.000099544 85 6 -0.000170316 -0.000205381 -0.000092531 86 6 0.000061119 0.000060507 -0.000000779 87 7 -0.000192946 -0.000041917 0.000061598 88 6 -0.000002292 -0.000027447 -0.000087155 89 6 0.000079791 0.000015214 -0.000007576 90 6 0.000051432 -0.000000666 -0.000013309 91 6 0.000161582 0.000030863 -0.000024068 92 6 0.000017027 0.000005455 -0.000017308 93 6 -0.000069858 0.000062154 0.000015586 94 6 0.000049086 -0.000128445 0.000359387 95 6 -0.000070513 0.000115624 -0.000292522 96 8 0.000038442 0.000010973 0.000121630 97 8 0.000063244 -0.000241205 0.000088931 98 1 0.000000203 0.000004334 0.000007381 99 1 -0.000009376 0.000005662 -0.000002209 100 1 -0.000000708 -0.000010499 -0.000001424 101 1 -0.000015042 -0.000030988 0.000030546 102 1 -0.000021807 0.000007485 0.000041311 103 1 -0.000005355 0.000032883 0.000031392 104 1 0.000004827 -0.000005546 0.000019033 105 1 0.000003712 -0.000004072 -0.000031534 106 1 -0.000006301 0.000006643 0.000004938 107 1 0.000924897 -0.001836031 0.001448713 108 1 0.001416135 -0.000657692 0.000306837 109 1 0.000027743 -0.000358977 -0.000044252 110 1 -0.000081461 -0.000048919 -0.000104264 111 1 0.000026196 0.000011699 -0.000027555 112 1 -0.000008298 -0.000004495 0.000013404 113 1 0.000011439 -0.000004331 0.000000701 114 1 -0.000004884 0.000001490 0.000005388 115 1 0.000009584 -0.000007073 -0.000000413 116 1 -0.000007076 0.000001946 -0.000004056 117 1 0.000010664 0.000008500 0.000014011 118 1 -0.000094569 -0.000041717 -0.000024127 119 1 -0.000026088 -0.000016524 -0.000041526 120 1 0.000007303 0.000021292 -0.000041543 121 1 -0.000014393 0.000037071 -0.000014840 122 1 -0.000101832 0.000138463 -0.000455961 123 1 -0.000080360 -0.000046603 0.000068238 124 1 0.000011848 -0.000014955 -0.000006688 125 1 0.000021161 0.000023888 -0.000006669 126 1 -0.000254645 0.000479413 0.000259615 127 1 0.000020817 -0.000051674 0.000037495 128 1 -0.000044953 0.000015450 -0.000021527 129 1 -0.000018111 0.000005124 -0.000002049 130 6 -0.000828056 -0.000275047 -0.000754771 131 8 0.000261740 0.000191666 0.000362527 132 6 0.000371606 -0.000028582 -0.000265484 133 1 0.000014635 0.000108471 0.000181474 134 1 0.000040913 0.000109003 0.000096097 135 1 -0.000015186 -0.000064443 0.000056870 136 7 -0.000086007 0.000137055 0.000137002 137 1 -0.000055206 0.000086715 -0.000058912 138 1 -0.000002486 0.000013398 0.000005849 139 6 -0.000304594 -0.000161493 -0.000099117 140 8 0.000117935 0.000108943 0.000033890 141 6 0.000289563 -0.000073286 -0.000031796 142 1 -0.000101320 0.000014438 0.000006584 143 1 -0.000037540 0.000017852 0.000003451 144 1 -0.000053198 0.000017250 0.000046189 145 7 -0.000282603 -0.000098158 -0.000048026 146 1 0.000010150 -0.000027686 0.000040087 147 1 -0.000014789 -0.000092334 -0.000034626 148 6 0.000588971 -0.000158665 -0.001032933 149 8 -0.000159164 0.000161911 0.000523319 150 6 -0.000307500 0.000288152 0.000791173 151 1 0.000062944 -0.000073864 -0.000025806 152 1 -0.000107319 0.000024739 -0.000151973 153 1 0.000079280 -0.000149376 -0.000138099 154 7 0.000195011 0.000053540 -0.000311017 155 1 -0.000014446 -0.000098122 0.000048674 156 1 -0.000015282 0.000007095 -0.000051808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260655 RMS 0.000277160 Leave Link 716 at Tue Apr 1 17:26:11 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002517265 RMS 0.000328908 Search for a local minimum. Step number 42 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32891D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 40 41 42 DE= -8.21D-04 DEPred=-7.65D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.70D+00 DXNew= 1.3454D+00 5.1056D+00 Trust test= 1.07D+00 RLast= 1.70D+00 DXMaxT set to 1.35D+00 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 ITU= -1 0 Eigenvalues --- -0.06342 0.00000 0.00073 0.00139 0.00230 Eigenvalues --- 0.00250 0.00257 0.00260 0.00268 0.00284 Eigenvalues --- 0.00307 0.00317 0.00338 0.00356 0.00402 Eigenvalues --- 0.00417 0.00452 0.00513 0.00547 0.00603 Eigenvalues --- 0.00646 0.00685 0.00692 0.00756 0.00771 Eigenvalues --- 0.00782 0.00789 0.00859 0.00918 0.00964 Eigenvalues --- 0.00987 0.01032 0.01079 0.01094 0.01130 Eigenvalues --- 0.01176 0.01229 0.01292 0.01333 0.01338 Eigenvalues --- 0.01358 0.01396 0.01405 0.01421 0.01451 Eigenvalues --- 0.01479 0.01500 0.01512 0.01553 0.01570 Eigenvalues --- 0.01585 0.01610 0.01627 0.01639 0.01662 Eigenvalues --- 0.01686 0.01734 0.01794 0.01844 0.01888 Eigenvalues --- 0.01919 0.01940 0.01953 0.01963 0.01964 Eigenvalues --- 0.01984 0.02002 0.02022 0.02045 0.02068 Eigenvalues --- 0.02083 0.02109 0.02123 0.02146 0.02158 Eigenvalues --- 0.02182 0.02208 0.02244 0.02264 0.02305 Eigenvalues --- 0.02333 0.02377 0.02430 0.02448 0.02495 Eigenvalues --- 0.02638 0.02700 0.02843 0.02975 0.03068 Eigenvalues --- 0.03310 0.03327 0.03492 0.03530 0.03680 Eigenvalues --- 0.03888 0.03922 0.04115 0.04235 0.04252 Eigenvalues --- 0.04334 0.04391 0.04508 0.04618 0.04708 Eigenvalues --- 0.04755 0.04818 0.04906 0.04978 0.04994 Eigenvalues --- 0.05075 0.05145 0.05176 0.05290 0.05338 Eigenvalues --- 0.05352 0.05356 0.05443 0.05465 0.05559 Eigenvalues --- 0.05628 0.05671 0.05673 0.05683 0.05793 Eigenvalues --- 0.05821 0.05926 0.05975 0.06059 0.06212 Eigenvalues --- 0.06294 0.06392 0.06488 0.06652 0.06763 Eigenvalues --- 0.06899 0.06949 0.06953 0.07016 0.07025 Eigenvalues --- 0.07046 0.07069 0.07078 0.07181 0.07183 Eigenvalues --- 0.07199 0.07217 0.07279 0.07361 0.07375 Eigenvalues --- 0.07489 0.07523 0.07529 0.07923 0.08022 Eigenvalues --- 0.08187 0.08716 0.08990 0.09099 0.09364 Eigenvalues --- 0.09603 0.09687 0.09763 0.09835 0.09943 Eigenvalues --- 0.10212 0.10694 0.11202 0.11494 0.11649 Eigenvalues --- 0.11792 0.12199 0.12549 0.12865 0.13061 Eigenvalues --- 0.13136 0.13336 0.13396 0.13474 0.13525 Eigenvalues --- 0.13651 0.14109 0.14353 0.14697 0.14715 Eigenvalues --- 0.15295 0.15409 0.15608 0.15738 0.15859 Eigenvalues --- 0.15894 0.15908 0.15928 0.15973 0.15979 Eigenvalues --- 0.15990 0.15993 0.15995 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16011 0.16019 0.16031 0.16054 0.16063 Eigenvalues --- 0.16072 0.16096 0.16147 0.16202 0.16295 Eigenvalues --- 0.16381 0.16543 0.16835 0.17201 0.17395 Eigenvalues --- 0.17506 0.17682 0.18020 0.18369 0.18836 Eigenvalues --- 0.18848 0.19125 0.19365 0.19418 0.19620 Eigenvalues --- 0.19911 0.19963 0.20325 0.20555 0.21140 Eigenvalues --- 0.21354 0.21559 0.22146 0.22332 0.22456 Eigenvalues --- 0.22600 0.22644 0.22815 0.22883 0.23037 Eigenvalues --- 0.23342 0.23556 0.23584 0.23641 0.23717 Eigenvalues --- 0.23776 0.23827 0.23904 0.24179 0.24231 Eigenvalues --- 0.24282 0.24364 0.24449 0.24551 0.24761 Eigenvalues --- 0.24803 0.24828 0.24856 0.24884 0.24919 Eigenvalues --- 0.24930 0.24945 0.24958 0.24961 0.24973 Eigenvalues --- 0.24978 0.24987 0.24992 0.24997 0.25004 Eigenvalues --- 0.25024 0.25026 0.25060 0.25289 0.25373 Eigenvalues --- 0.25877 0.26661 0.26857 0.27100 0.27201 Eigenvalues --- 0.27860 0.27973 0.28097 0.28187 0.28354 Eigenvalues --- 0.28379 0.28491 0.28618 0.28663 0.28729 Eigenvalues --- 0.29424 0.29493 0.29686 0.30090 0.30588 Eigenvalues --- 0.30645 0.30938 0.31110 0.31403 0.31685 Eigenvalues --- 0.31856 0.32010 0.32237 0.32422 0.32461 Eigenvalues --- 0.32519 0.32627 0.32674 0.33359 0.33666 Eigenvalues --- 0.33865 0.33871 0.33882 0.33894 0.33927 Eigenvalues --- 0.33941 0.33944 0.33955 0.33958 0.33965 Eigenvalues --- 0.33972 0.33991 0.34022 0.34054 0.34120 Eigenvalues --- 0.34142 0.34170 0.34174 0.34210 0.34225 Eigenvalues --- 0.34238 0.34247 0.34259 0.34272 0.34306 Eigenvalues --- 0.34313 0.34325 0.34333 0.34342 0.34355 Eigenvalues --- 0.34363 0.34370 0.34374 0.34381 0.34411 Eigenvalues --- 0.34417 0.34425 0.34430 0.34443 0.34454 Eigenvalues --- 0.34455 0.34473 0.34516 0.34530 0.34560 Eigenvalues --- 0.34567 0.34607 0.34617 0.34648 0.34650 Eigenvalues --- 0.34669 0.34682 0.34738 0.34762 0.34971 Eigenvalues --- 0.35191 0.35392 0.35517 0.35587 0.35619 Eigenvalues --- 0.35880 0.36113 0.36170 0.36318 0.36600 Eigenvalues --- 0.37322 0.37423 0.37509 0.37803 0.38224 Eigenvalues --- 0.38809 0.38859 0.39383 0.39746 0.40401 Eigenvalues --- 0.41232 0.41741 0.41808 0.42515 0.43602 Eigenvalues --- 0.43988 0.44411 0.44652 0.45025 0.45210 Eigenvalues --- 0.45367 0.45476 0.45678 0.45851 0.45951 Eigenvalues --- 0.46001 0.46046 0.46084 0.46740 0.47636 Eigenvalues --- 0.48196 0.48469 0.48550 0.48783 0.48959 Eigenvalues --- 0.49075 0.49252 0.49942 0.51031 0.51296 Eigenvalues --- 0.51950 0.52069 0.52364 0.52424 0.52912 Eigenvalues --- 0.53784 0.54382 0.57505 0.58536 0.64385 Eigenvalues --- 0.68140 0.71311 0.76437 0.82404 0.82758 Eigenvalues --- 0.85039 0.88355 0.89681 0.90773 0.91179 Eigenvalues --- 0.91556 0.92246 0.93015 1.34643 1.49967 Eigenvalues --- 4.75074 26.42366 Eigenvalue 1 is -6.34D-02 should be greater than 0.000000 Eigenvector: D453 D102 D452 D100 D451 1 0.19843 -0.19557 0.18135 -0.17818 0.17490 D8 D10 D438 D436 D437 1 0.16579 0.16385 -0.14985 -0.14544 -0.13779 Eigenvalue 2 is 8.25D-07 Eigenvector: D286 D289 D288 D291 D287 1 -0.29170 -0.29139 -0.28916 -0.28885 -0.27818 D290 D451 D452 D453 D448 1 -0.27787 -0.23847 -0.23563 -0.22622 -0.21315 Use linear search instead of GDIIS. RFO step: Lambda=-6.35128965D-02 EMin=-6.34238502D-02 I= 1 Eig= -6.34D-02 Dot1= 1.42D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.42D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.76D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08704392 RMS(Int)= 0.00213791 Iteration 2 RMS(Cart)= 0.00406428 RMS(Int)= 0.00038450 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00038445 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038445 ITry= 1 IFail=0 DXMaxC= 5.40D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98435 0.00001 0.00000 0.01290 0.01290 1.99725 R2 2.74416 -0.00021 0.00000 -0.00499 -0.00499 2.73916 R3 2.58457 -0.00027 0.00000 -0.01989 -0.01989 2.56469 R4 2.07061 0.00005 0.00000 0.00065 0.00065 2.07126 R5 2.91621 0.00041 0.00000 -0.01659 -0.01659 2.89962 R6 2.91713 0.00028 0.00000 0.02008 0.02008 2.93721 R7 2.07445 0.00002 0.00000 0.00475 0.00475 2.07920 R8 2.06991 -0.00011 0.00000 -0.00208 -0.00208 2.06783 R9 2.89124 0.00007 0.00000 0.00887 0.00887 2.90011 R10 2.06181 -0.00002 0.00000 -0.00101 -0.00101 2.06080 R11 2.06644 0.00003 0.00000 0.00294 0.00294 2.06938 R12 3.48653 -0.00058 0.00000 0.00874 0.00874 3.49527 R13 3.44872 -0.00000 0.00000 -0.00291 -0.00291 3.44581 R14 4.70708 0.00022 0.00000 0.01449 0.01449 4.72157 R15 2.06584 -0.00003 0.00000 -0.00072 -0.00072 2.06512 R16 2.06331 0.00000 0.00000 -0.00018 -0.00018 2.06312 R17 2.06700 0.00001 0.00000 0.00034 0.00034 2.06734 R18 2.32123 0.00012 0.00000 0.00105 0.00105 2.32228 R19 2.57737 -0.00021 0.00000 -0.00269 -0.00269 2.57467 R20 1.91893 0.00001 0.00000 -0.00090 -0.00090 1.91803 R21 2.76485 -0.00009 0.00000 -0.00219 -0.00219 2.76266 R22 2.59894 -0.00007 0.00000 -0.00073 -0.00073 2.59820 R23 2.06874 0.00002 0.00000 -0.00024 -0.00024 2.06850 R24 2.91620 -0.00003 0.00000 0.00189 0.00189 2.91809 R25 2.90671 -0.00033 0.00000 -0.00106 -0.00106 2.90565 R26 2.06946 0.00001 0.00000 0.00058 0.00058 2.07004 R27 2.06734 -0.00005 0.00000 -0.00166 -0.00166 2.06568 R28 3.46203 -0.00020 0.00000 0.00989 0.00989 3.47191 R29 3.59326 0.00035 0.00000 0.00601 0.00601 3.59927 R30 2.33233 -0.00001 0.00000 -0.00013 -0.00013 2.33220 R31 2.54772 -0.00032 0.00000 -0.00258 -0.00258 2.54514 R32 1.91235 -0.00001 0.00000 -0.00001 -0.00001 1.91234 R33 2.74393 -0.00012 0.00000 -0.00223 -0.00223 2.74170 R34 2.58443 0.00016 0.00000 -0.00222 -0.00222 2.58221 R35 2.07067 0.00001 0.00000 -0.00107 -0.00107 2.06960 R36 2.90895 0.00016 0.00000 0.00531 0.00535 2.91430 R37 2.91036 0.00012 0.00000 -0.00492 -0.00483 2.90553 R38 2.06796 0.00001 0.00000 0.00007 0.00007 2.06803 R39 2.06579 -0.00001 0.00000 0.00099 0.00099 2.06678 R40 3.48045 0.00014 0.00000 0.00423 0.00432 3.48477 R41 3.57418 0.00014 0.00000 -0.00246 -0.00244 3.57175 R42 2.33732 0.00024 0.00000 0.00407 0.00407 2.34139 R43 2.56101 0.00010 0.00000 0.00685 0.00689 2.56790 R44 1.93204 -0.00011 0.00000 -0.00034 -0.00034 1.93171 R45 2.75761 0.00045 0.00000 0.00859 0.00868 2.76629 R46 2.06808 0.00001 0.00000 0.00086 0.00086 2.06895 R47 2.91296 0.00017 0.00000 0.00195 0.00197 2.91493 R48 2.92032 0.00026 0.00000 0.01530 0.01530 2.93562 R49 2.06224 -0.00008 0.00000 0.00012 0.00012 2.06236 R50 2.07578 -0.00002 0.00000 -0.00038 -0.00038 2.07540 R51 2.82728 0.00007 0.00000 0.00057 0.00053 2.82781 R52 2.62414 -0.00005 0.00000 0.00214 0.00215 2.62629 R53 2.59451 0.00018 0.00000 -0.00217 -0.00219 2.59232 R54 1.90670 -0.00001 0.00000 -0.00070 -0.00070 1.90599 R55 2.57183 -0.00012 0.00000 0.00143 0.00139 2.57322 R56 2.04004 0.00001 0.00000 0.00061 0.00061 2.04065 R57 2.49397 -0.00006 0.00000 -0.00149 -0.00152 2.49245 R58 2.60616 0.00014 0.00000 -0.00256 -0.00255 2.60361 R59 3.85195 0.00009 0.00000 -0.00556 -0.00562 3.84633 R60 2.03887 -0.00003 0.00000 0.00012 0.00012 2.03898 R61 2.33204 0.00007 0.00000 0.00147 0.00147 2.33351 R62 2.56844 -0.00020 0.00000 -0.00711 -0.00711 2.56133 R63 3.81612 0.00083 0.00000 0.00948 0.00949 3.82561 R64 3.86068 0.00006 0.00000 0.00054 0.00055 3.86123 R65 3.85203 -0.00003 0.00000 0.00339 0.00334 3.85537 R66 3.81171 -0.00004 0.00000 -0.00103 -0.00104 3.81067 R67 2.63812 0.00042 0.00000 0.01099 0.01099 2.64912 R68 2.63376 0.00025 0.00000 -0.00359 -0.00359 2.63017 R69 2.06129 0.00006 0.00000 0.00490 0.00490 2.06619 R70 2.62125 -0.00003 0.00000 -0.01598 -0.01599 2.60526 R71 2.64523 -0.00042 0.00000 0.00396 0.00395 2.64917 R72 2.04947 -0.00038 0.00000 0.00054 0.00054 2.05001 R73 2.64065 0.00018 0.00000 -0.01130 -0.01134 2.62931 R74 2.63664 0.00018 0.00000 0.00377 0.00375 2.64039 R75 2.05091 0.00002 0.00000 0.00157 0.00157 2.05248 R76 2.64419 0.00000 0.00000 -0.00300 -0.00299 2.64120 R77 2.62345 -0.00001 0.00000 0.00365 0.00368 2.62712 R78 2.05017 -0.00001 0.00000 0.00031 0.00031 2.05047 R79 2.58999 0.00024 0.00000 -0.00625 -0.00624 2.58375 R80 2.59740 0.00064 0.00000 0.00633 0.00634 2.60374 R81 2.76791 0.00014 0.00000 -0.00622 -0.00623 2.76168 R82 2.58545 -0.00065 0.00000 0.01042 0.01041 2.59586 R83 2.84134 0.00019 0.00000 0.00420 0.00420 2.84554 R84 2.76027 0.00085 0.00000 -0.00577 -0.00576 2.75452 R85 2.83681 0.00035 0.00000 0.00212 0.00212 2.83893 R86 2.07236 0.00018 0.00000 -0.00014 -0.00014 2.07222 R87 2.07383 -0.00072 0.00000 -0.00695 -0.00695 2.06688 R88 2.07435 0.00019 0.00000 0.00566 0.00566 2.08001 R89 2.92561 0.00022 0.00000 0.00669 0.00669 2.93229 R90 2.06889 0.00027 0.00000 0.00142 0.00142 2.07032 R91 2.07226 0.00002 0.00000 0.00036 0.00036 2.07262 R92 2.93435 0.00056 0.00000 0.00548 0.00548 2.93984 R93 2.07585 0.00002 0.00000 0.00003 0.00003 2.07588 R94 2.06807 -0.00003 0.00000 -0.00032 -0.00032 2.06775 R95 2.36486 0.00032 0.00000 0.00386 0.00386 2.36872 R96 2.41558 -0.00044 0.00000 0.00302 0.00302 2.41860 R97 2.58920 -0.00010 0.00000 -0.00265 -0.00264 2.58656 R98 2.59052 0.00031 0.00000 0.00625 0.00622 2.59675 R99 2.73226 -0.00035 0.00000 -0.00105 -0.00106 2.73120 R100 2.60944 -0.00009 0.00000 0.00206 0.00205 2.61149 R101 2.83929 0.00001 0.00000 0.00118 0.00118 2.84046 R102 2.75707 0.00040 0.00000 -0.00647 -0.00648 2.75060 R103 2.82723 0.00013 0.00000 0.00165 0.00165 2.82888 R104 2.07079 0.00000 0.00000 0.00001 0.00001 2.07081 R105 2.07819 0.00001 0.00000 0.00102 0.00102 2.07921 R106 2.06705 0.00000 0.00000 0.00075 0.00075 2.06780 R107 2.90135 -0.00004 0.00000 -0.00195 -0.00195 2.89940 R108 2.06427 0.00001 0.00000 0.00090 0.00090 2.06516 R109 2.06628 0.00001 0.00000 0.00099 0.00099 2.06728 R110 2.06994 0.00000 0.00000 -0.00039 -0.00039 2.06955 R111 2.07281 0.00000 0.00000 0.00133 0.00133 2.07414 R112 2.59733 0.00021 0.00000 -0.00045 -0.00047 2.59686 R113 2.58103 -0.00016 0.00000 0.00295 0.00298 2.58400 R114 2.73667 0.00015 0.00000 -0.00962 -0.00973 2.72695 R115 2.60591 0.00008 0.00000 0.00095 0.00092 2.60684 R116 2.83976 0.00002 0.00000 0.00067 0.00067 2.84043 R117 2.75703 -0.00013 0.00000 -0.00452 -0.00449 2.75254 R118 2.83213 -0.00008 0.00000 -0.00600 -0.00606 2.82607 R119 2.07641 -0.00004 0.00000 -0.00006 -0.00006 2.07635 R120 2.07820 0.00000 0.00000 0.00087 0.00087 2.07907 R121 2.06623 0.00004 0.00000 0.00105 0.00105 2.06727 R122 2.90304 -0.00003 0.00000 -0.00052 -0.00052 2.90253 R123 2.06220 -0.00003 0.00000 -0.00105 -0.00105 2.06115 R124 2.06640 -0.00001 0.00000 0.00081 0.00081 2.06721 R125 2.07010 -0.00000 0.00000 -0.00047 -0.00047 2.06963 R126 2.07264 0.00001 0.00000 0.00113 0.00113 2.07377 R127 2.58820 -0.00021 0.00000 -0.01034 -0.01032 2.57788 R128 2.58938 0.00031 0.00000 0.00862 0.00860 2.59798 R129 2.75675 -0.00008 0.00000 0.00259 0.00260 2.75935 R130 2.58409 0.00001 0.00000 -0.00239 -0.00238 2.58171 R131 2.83456 -0.00001 0.00000 -0.00103 -0.00103 2.83353 R132 2.77347 0.00021 0.00000 -0.00423 -0.00423 2.76924 R133 2.83643 0.00016 0.00000 0.00214 0.00214 2.83856 R134 2.07810 0.00001 0.00000 0.00104 0.00104 2.07915 R135 2.07710 0.00001 0.00000 0.00080 0.00080 2.07790 R136 2.06757 0.00001 0.00000 0.00129 0.00129 2.06886 R137 2.93219 0.00017 0.00000 0.00496 0.00496 2.93715 R138 2.07536 0.00002 0.00000 0.00157 0.00157 2.07693 R139 2.07528 -0.00001 0.00000 0.00098 0.00098 2.07626 R140 2.97360 0.00014 0.00000 -0.00608 -0.00608 2.96752 R141 2.07434 -0.00004 0.00000 -0.00026 -0.00026 2.07407 R142 2.07293 -0.00001 0.00000 -0.00056 -0.00056 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Maximum Force 0.002517 0.002500 NO RMS Force 0.000329 0.001667 YES Maximum Displacement 0.540065 0.010000 NO RMS Displacement 0.086800 0.006667 NO Predicted change in Energy=-1.282386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 17:26:12 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.709486 -1.696105 2.479489 2 1 0 16.376387 -2.057589 1.743549 3 6 0 14.991634 -0.454738 2.267934 4 1 0 14.998917 0.132523 3.193366 5 6 0 15.662465 0.335703 1.136736 6 1 0 15.815323 -0.353749 0.293008 7 1 0 14.962429 1.110392 0.809342 8 6 0 17.035285 0.933720 1.472832 9 1 0 17.677648 0.163756 1.901529 10 1 0 17.519249 1.294491 0.559158 11 16 0 17.095407 2.313337 2.703332 12 6 0 16.081479 3.567256 1.852105 13 1 0 15.032657 3.261447 1.825699 14 1 0 16.177739 4.489864 2.427834 15 1 0 16.455858 3.740042 0.838794 16 6 0 13.489807 -0.594239 1.892543 17 8 0 12.702691 0.339497 2.029584 18 7 0 21.491314 10.833747 -0.013036 19 1 0 21.316703 10.751808 -1.009515 20 6 0 21.208118 9.613947 0.741383 21 1 0 20.210527 9.664935 1.189002 22 6 0 21.306136 8.385366 -0.188942 23 1 0 22.319457 8.315493 -0.599114 24 1 0 21.120860 7.480283 0.395338 25 16 0 20.119753 8.357458 -1.591521 26 6 0 22.172566 9.382511 1.916328 27 8 0 21.761707 8.759788 2.899451 28 7 0 21.324268 9.374110 6.104416 29 1 0 20.377659 9.314409 5.751656 30 6 0 21.748777 8.336580 7.025431 31 1 0 21.965112 8.765872 8.009472 32 6 0 20.676398 7.236889 7.163302 33 1 0 20.517420 6.725102 6.209148 34 1 0 21.037204 6.503850 7.890376 35 16 0 19.050628 7.917587 7.705599 36 6 0 23.078658 7.699859 6.589509 37 8 0 23.851591 7.270196 7.457327 38 7 0 23.233045 7.516260 5.251974 39 1 0 22.612585 7.992452 4.593799 40 6 0 24.448609 6.940599 4.674133 41 1 0 24.831444 6.218640 5.402752 42 6 0 24.181359 6.239096 3.326606 43 1 0 23.863854 6.987508 2.598507 44 1 0 25.149688 5.865921 2.967109 45 6 0 23.175567 5.131158 3.337003 46 7 0 23.479762 3.813075 3.655727 47 1 0 24.386950 3.450691 3.906683 48 6 0 22.342636 3.072446 3.543448 49 1 0 22.287363 2.008777 3.721395 50 7 0 21.335956 3.836206 3.165441 51 6 0 21.835177 5.114749 3.045614 52 1 0 21.198810 5.938981 2.762976 53 6 0 25.481549 8.082017 4.465698 54 8 0 25.650522 8.623925 3.369059 55 26 0 19.433491 3.180210 2.860313 56 6 0 20.356096 -0.030986 3.636398 57 6 0 20.150695 2.579573 -0.422905 58 6 0 18.501563 6.400254 2.067310 59 6 0 18.812987 3.799516 6.149666 60 7 0 20.122449 1.594652 1.806917 61 6 0 20.364726 0.336262 2.283534 62 6 0 20.658729 -0.585189 1.187983 63 6 0 20.679238 0.168934 0.040009 64 6 0 20.323379 1.522987 0.445693 65 6 0 20.946922 -0.320466 -1.354885 66 6 0 20.715670 -2.080520 1.355788 67 6 0 19.284470 -2.665860 1.485488 68 6 0 18.446833 -2.640264 0.174802 69 8 0 19.043375 -2.909477 -0.894242 70 8 0 17.200545 -2.377004 0.299388 71 7 0 19.320812 4.286664 1.146241 72 6 0 19.682356 3.861761 -0.103646 73 6 0 19.499181 4.916092 -1.075087 74 6 0 19.021687 6.009745 -0.378174 75 6 0 18.922132 5.594977 1.013477 76 6 0 19.786564 4.786114 -2.544731 77 6 0 18.651957 7.367178 -0.889655 78 6 0 17.586921 7.353894 -1.994004 79 7 0 18.729276 4.781724 3.909857 80 6 0 18.425410 6.025704 3.411252 81 6 0 18.046877 6.922159 4.476821 82 6 0 18.121305 6.188209 5.642469 83 6 0 18.560974 4.851844 5.265042 84 6 0 17.699648 8.371702 4.283047 85 6 0 17.848079 6.615412 7.049361 86 6 0 16.435454 7.168257 7.290180 87 7 0 19.571462 2.102921 4.559362 88 6 0 19.284961 2.533690 5.821613 89 6 0 19.559640 1.481666 6.796260 90 6 0 20.025556 0.401841 6.101024 91 6 0 20.003416 0.804529 4.692196 92 6 0 19.345021 1.615497 8.274216 93 6 0 20.485781 -0.932285 6.615429 94 6 0 19.594627 -2.161888 6.284237 95 6 0 20.243160 -3.152716 5.252908 96 8 0 19.581529 -4.195998 5.041827 97 8 0 21.360019 -2.821050 4.748011 98 1 0 19.903709 2.462212 8.700201 99 1 0 18.285496 1.775892 8.520696 100 1 0 19.667120 0.709381 8.797450 101 1 0 18.449047 8.875463 3.657031 102 1 0 16.729226 8.503877 3.781804 103 1 0 17.655685 8.906308 5.236461 104 1 0 20.668092 4.159636 -2.721544 105 1 0 18.952931 4.319040 -3.090164 106 1 0 19.981221 5.761295 -3.001318 107 1 0 20.205375 -1.098972 -1.570539 108 1 0 20.910417 0.463355 -2.116835 109 1 0 21.934240 -0.803000 -1.417281 110 1 0 19.355135 -2.735980 7.188495 111 1 0 18.624696 -1.847299 5.880616 112 1 0 16.235643 8.056640 6.683952 113 1 0 15.703828 6.400304 7.017341 114 1 0 16.286562 7.429237 8.345638 115 1 0 17.925456 6.802476 -2.876089 116 1 0 16.688169 6.857535 -1.612895 117 1 0 17.318565 8.372775 -2.301511 118 1 0 19.353818 -3.714041 1.806779 119 1 0 18.755742 -2.155491 2.296199 120 1 0 21.458718 -1.173663 6.164797 121 1 0 20.633984 -0.846869 7.700741 122 1 0 21.206639 -2.549064 0.495744 123 1 0 21.268765 -2.342211 2.266027 124 1 0 18.634302 3.976263 7.205222 125 1 0 18.214040 7.421854 1.836368 126 1 0 20.364816 2.387204 -1.468836 127 1 0 20.647801 -1.053305 3.891852 128 1 0 17.978412 5.759456 7.712696 129 1 0 18.273971 7.980251 -0.067729 130 6 0 15.560774 -2.392778 3.634674 131 8 0 14.835763 -2.008776 4.559771 132 6 0 16.490290 -3.591585 3.735377 133 1 0 15.955883 -4.375655 4.285366 134 1 0 16.787392 -3.942878 2.741881 135 1 0 17.419398 -3.364777 4.285448 136 7 0 13.117338 -1.787177 1.349902 137 1 0 13.763291 -2.560502 1.392543 138 1 0 12.134171 -1.960842 1.211448 139 6 0 21.266824 12.070296 0.544571 140 8 0 21.136147 12.249345 1.748505 141 6 0 21.293985 13.230488 -0.440984 142 1 0 21.767541 14.095624 0.030720 143 1 0 21.817812 12.991784 -1.372493 144 1 0 20.260403 13.503415 -0.682208 145 7 0 23.462379 9.712201 1.712286 146 1 0 24.178347 9.476530 2.404948 147 1 0 23.713304 10.247950 0.895392 148 6 0 22.030907 10.535935 5.970252 149 8 0 23.081472 10.732591 6.581184 150 6 0 21.326169 11.626563 5.187315 151 1 0 21.617366 11.559364 4.133938 152 1 0 20.230870 11.562321 5.247150 153 1 0 21.648659 12.597995 5.567369 154 7 0 26.231790 8.388389 5.552149 155 1 0 25.839487 8.112173 6.454832 156 1 0 26.717801 9.275990 5.506781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0331295 0.0148759 0.0135028 Leave Link 202 at Tue Apr 1 17:26:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18727.0528396979 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 17:26:12 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75050 LenP2D= 218061. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1268 1289 1302 1309 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 17:26:16 2025, MaxMem= 4026531840 cpu: 61.5 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 17:26:16 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.006577 -0.025740 0.017827 Rot= 1.000000 -0.000291 -0.000325 -0.000266 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98268167890 Leave Link 401 at Tue Apr 1 17:26:26 2025, MaxMem= 4026531840 cpu: 187.1 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.78607279193 DIIS: error= 4.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.78607279193 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-02 BMatP= 4.83D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.836 Goal= None Shift= 0.000 GapD= 0.836 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.04D-04 MaxDP=3.27D-02 OVMax= 2.87D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.04D-04 CP: 9.99D-01 E= -5072.86592083012 Delta-E= -0.079848038189 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.86592083012 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 4.83D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.412D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.407D-02 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.57D-05 MaxDP=2.16D-02 DE=-7.98D-02 OVMax= 2.09D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.56D-05 CP: 9.99D-01 1.01D+00 E= -5072.86157815213 Delta-E= 0.004342677988 Rises=F Damp=F DIIS: error= 2.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.86592083012 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 2.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-03 BMatP= 2.32D-03 IDIUse=3 WtCom= 1.59D-01 WtEn= 8.41D-01 Coeff-Com: -0.475D-01 0.698D+00 0.349D+00 Coeff-En: 0.000D+00 0.723D+00 0.277D+00 Coeff: -0.756D-02 0.719D+00 0.288D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=1.37D-02 DE= 4.34D-03 OVMax= 1.46D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 9.99D-01 1.05D+00 4.52D-01 E= -5072.86823778283 Delta-E= -0.006659630701 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.86823778283 IErMin= 4 ErrMin= 2.25D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 2.32D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: -0.214D-01 0.255D+00 0.757D-01 0.691D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.214D-01 0.254D+00 0.755D-01 0.691D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.70D-03 DE=-6.66D-03 OVMax= 3.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 9.99D-01 1.06D+00 4.08D-01 7.65D-01 E= -5072.86824729649 Delta-E= -0.000009513660 Rises=F Damp=F DIIS: error= 4.68D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.86824729649 IErMin= 4 ErrMin= 2.25D-04 ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 3.16D-01 WtEn= 6.84D-01 Coeff-Com: -0.115D-01 0.123D+00 0.196D-01 0.563D+00 0.306D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.475D+00 0.525D+00 Coeff: -0.362D-02 0.388D-01 0.619D-02 0.503D+00 0.456D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=3.25D-03 DE=-9.51D-06 OVMax= 6.63D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.08D-06 CP: 9.99D-01 1.06D+00 3.72D-01 9.78D-01 1.39D-01 E= -5072.86819976893 Delta-E= 0.000047527559 Rises=F Damp=F DIIS: error= 7.07D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -5072.86824729649 IErMin= 4 ErrMin= 2.25D-04 ErrMax= 7.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 3.16D-01 WtEn= 6.84D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.438D-02 0.382D-01 0.776D-02 0.320D+00 0.410D+00 0.228D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.125D+00 0.518D+00 0.358D+00 Coeff: -0.138D-02 0.121D-01 0.245D-02 0.187D+00 0.484D+00 0.317D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=2.10D-03 DE= 4.75D-05 OVMax= 3.56D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 9.99D-01 1.06D+00 4.13D-01 9.49D-01 4.35D-01 CP: 3.06D-01 E= -5072.86832820394 Delta-E= -0.000128435004 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.86832820394 IErMin= 7 ErrMin= 9.16D-05 ErrMax= 9.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-03 0.906D-03 0.121D-02 0.105D+00 0.322D+00 0.234D+00 Coeff-Com: 0.338D+00 Coeff: -0.762D-03 0.906D-03 0.121D-02 0.105D+00 0.322D+00 0.234D+00 Coeff: 0.338D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=3.33D-04 DE=-1.28D-04 OVMax= 1.27D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 9.99D-01 1.06D+00 4.09D-01 9.25D-01 5.74D-01 CP: 3.95D-01 4.28D-01 E= -5072.86834018743 Delta-E= -0.000011983491 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.86834018743 IErMin= 8 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-03-0.940D-02-0.104D-02 0.450D-02 0.159D+00 0.134D+00 Coeff-Com: 0.274D+00 0.439D+00 Coeff: 0.470D-03-0.940D-02-0.104D-02 0.450D-02 0.159D+00 0.134D+00 Coeff: 0.274D+00 0.439D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.12D-04 DE=-1.20D-05 OVMax= 5.47D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.04D-07 CP: 9.99D-01 1.06D+00 4.09D-01 9.38D-01 5.70D-01 CP: 4.33D-01 6.14D-01 7.39D-01 E= -5072.86834176370 Delta-E= -0.000001576278 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.86834176370 IErMin= 9 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.680D-02-0.108D-02-0.225D-01 0.297D-01 0.348D-01 Coeff-Com: 0.105D+00 0.300D+00 0.561D+00 Coeff: 0.506D-03-0.680D-02-0.108D-02-0.225D-01 0.297D-01 0.348D-01 Coeff: 0.105D+00 0.300D+00 0.561D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=2.10D-04 DE=-1.58D-06 OVMax= 3.77D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 9.99D-01 1.06D+00 4.10D-01 9.42D-01 5.90D-01 CP: 4.52D-01 6.71D-01 1.03D+00 1.04D+00 E= -5072.86834230607 Delta-E= -0.000000542364 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.86834230607 IErMin=10 ErrMin= 8.68D-06 ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.318D-03-0.238D-03-0.180D-01-0.547D-01-0.384D-01 Coeff-Com: -0.561D-01 0.528D-02 0.405D+00 0.758D+00 Coeff: 0.145D-03-0.318D-03-0.238D-03-0.180D-01-0.547D-01-0.384D-01 Coeff: -0.561D-01 0.528D-02 0.405D+00 0.758D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.38D-07 MaxDP=2.63D-04 DE=-5.42D-07 OVMax= 4.58D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 9.99D-01 1.06D+00 4.10D-01 9.48D-01 6.02D-01 CP: 4.80D-01 7.63D-01 1.26D+00 1.57D+00 1.10D+00 E= -5072.86834271752 Delta-E= -0.000000411448 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.86834271752 IErMin=11 ErrMin= 5.17D-06 ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 6.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03 0.439D-02 0.584D-03-0.813D-03-0.666D-01-0.560D-01 Coeff-Com: -0.117D+00-0.189D+00-0.171D-01 0.637D+00 0.805D+00 Coeff: -0.213D-03 0.439D-02 0.584D-03-0.813D-03-0.666D-01-0.560D-01 Coeff: -0.117D+00-0.189D+00-0.171D-01 0.637D+00 0.805D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.67D-07 MaxDP=2.79D-04 DE=-4.11D-07 OVMax= 4.93D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 9.99D-01 1.06D+00 4.10D-01 9.54D-01 6.16D-01 CP: 5.03D-01 8.54D-01 1.54D+00 2.03D+00 1.78D+00 CP: 9.79D-01 E= -5072.86834295668 Delta-E= -0.000000239164 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.86834295668 IErMin=12 ErrMin= 3.21D-06 ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.307D-02 0.474D-03 0.436D-02-0.293D-01-0.270D-01 Coeff-Com: -0.628D-01-0.128D+00-0.131D+00 0.200D+00 0.557D+00 0.614D+00 Coeff: -0.184D-03 0.307D-02 0.474D-03 0.436D-02-0.293D-01-0.270D-01 Coeff: -0.628D-01-0.128D+00-0.131D+00 0.200D+00 0.557D+00 0.614D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=1.14D-04 DE=-2.39D-07 OVMax= 2.13D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 9.99D-01 1.06D+00 4.10D-01 9.56D-01 6.22D-01 CP: 5.13D-01 8.87D-01 1.64D+00 2.25D+00 1.98D+00 CP: 1.33D+00 7.87D-01 E= -5072.86834299827 Delta-E= -0.000000041593 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.86834299827 IErMin=13 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-04 0.939D-03 0.151D-03 0.312D-02-0.302D-02-0.416D-02 Coeff-Com: -0.129D-01-0.391D-01-0.866D-01-0.291D-01 0.181D+00 0.427D+00 Coeff-Com: 0.563D+00 Coeff: -0.689D-04 0.939D-03 0.151D-03 0.312D-02-0.302D-02-0.416D-02 Coeff: -0.129D-01-0.391D-01-0.866D-01-0.291D-01 0.181D+00 0.427D+00 Coeff: 0.563D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=3.81D-05 DE=-4.16D-08 OVMax= 8.01D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.32D-08 CP: 9.99D-01 1.06D+00 4.10D-01 9.56D-01 6.24D-01 CP: 5.16D-01 9.00D-01 1.68D+00 2.32D+00 2.09D+00 CP: 1.39D+00 1.00D+00 7.81D-01 E= -5072.86834300688 Delta-E= -0.000000008604 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.86834300688 IErMin=14 ErrMin= 6.01D-07 ErrMax= 6.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-05-0.521D-04-0.834D-05 0.109D-02 0.440D-02 0.311D-02 Coeff-Com: 0.531D-02 0.250D-02-0.284D-01-0.644D-01-0.204D-02 0.150D+00 Coeff-Com: 0.377D+00 0.552D+00 Coeff: -0.686D-05-0.521D-04-0.834D-05 0.109D-02 0.440D-02 0.311D-02 Coeff: 0.531D-02 0.250D-02-0.284D-01-0.644D-01-0.204D-02 0.150D+00 Coeff: 0.377D+00 0.552D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=1.34D-05 DE=-8.60D-09 OVMax= 3.05D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 9.99D-01 1.06D+00 4.10D-01 9.56D-01 6.24D-01 CP: 5.17D-01 9.03D-01 1.69D+00 2.34D+00 2.11D+00 CP: 1.45D+00 1.05D+00 9.84D-01 8.34D-01 E= -5072.86834300490 Delta-E= 0.000000001975 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.86834300688 IErMin=15 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 7.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-05-0.206D-03-0.339D-04 0.203D-03 0.360D-02 0.289D-02 Coeff-Com: 0.601D-02 0.862D-02-0.430D-02-0.396D-01-0.337D-01 0.281D-01 Coeff-Com: 0.162D+00 0.380D+00 0.487D+00 Coeff: 0.758D-05-0.206D-03-0.339D-04 0.203D-03 0.360D-02 0.289D-02 Coeff: 0.601D-02 0.862D-02-0.430D-02-0.396D-01-0.337D-01 0.281D-01 Coeff: 0.162D+00 0.380D+00 0.487D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=5.78D-06 DE= 1.98D-09 OVMax= 1.31D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 9.99D-01 1.06D+00 4.10D-01 9.56D-01 6.24D-01 CP: 5.17D-01 9.04D-01 1.69D+00 2.34D+00 2.12D+00 CP: 1.46D+00 1.08D+00 1.03D+00 1.09D+00 8.47D-01 E= -5072.86834300665 Delta-E= -0.000000001750 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.86834300688 IErMin=16 ErrMin= 3.11D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-05-0.142D-03-0.231D-04-0.301D-03 0.101D-02 0.975D-03 Coeff-Com: 0.256D-02 0.582D-02 0.913D-02-0.363D-02-0.264D-01-0.434D-01 Coeff-Com: -0.353D-01 0.584D-01 0.391D+00 0.640D+00 Coeff: 0.905D-05-0.142D-03-0.231D-04-0.301D-03 0.101D-02 0.975D-03 Coeff: 0.256D-02 0.582D-02 0.913D-02-0.363D-02-0.264D-01-0.434D-01 Coeff: -0.353D-01 0.584D-01 0.391D+00 0.640D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=7.54D-06 DE=-1.75D-09 OVMax= 1.16D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 9.65D-09 CP: 9.99D-01 1.06D+00 4.10D-01 9.56D-01 6.24D-01 CP: 5.17D-01 9.04D-01 1.69D+00 2.35D+00 2.13D+00 CP: 1.47D+00 1.11D+00 1.12D+00 1.23D+00 1.34D+00 CP: 9.84D-01 E= -5072.86834300667 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -5072.86834300688 IErMin=17 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 7.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-05 0.229D-04 0.477D-05-0.371D-03-0.154D-02-0.112D-02 Coeff-Com: -0.189D-02-0.914D-03 0.103D-01 0.232D-01 0.529D-03-0.547D-01 Coeff-Com: -0.135D+00-0.202D+00 0.523D-02 0.546D+00 0.812D+00 Coeff: 0.229D-05 0.229D-04 0.477D-05-0.371D-03-0.154D-02-0.112D-02 Coeff: -0.189D-02-0.914D-03 0.103D-01 0.232D-01 0.529D-03-0.547D-01 Coeff: -0.135D+00-0.202D+00 0.523D-02 0.546D+00 0.812D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=9.31D-06 DE=-1.82D-11 OVMax= 1.51D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 5.65D-09 CP: 9.99D-01 1.06D+00 4.10D-01 9.56D-01 6.24D-01 CP: 5.17D-01 9.05D-01 1.69D+00 2.35D+00 2.13D+00 CP: 1.48D+00 1.14D+00 1.21D+00 1.46D+00 1.71D+00 CP: 1.61D+00 1.14D+00 E= -5072.86834300791 Delta-E= -0.000000001237 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.86834300791 IErMin=18 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-05 0.678D-04 0.117D-04-0.123D-03-0.137D-02-0.108D-02 Coeff-Com: -0.220D-02-0.279D-02 0.278D-02 0.159D-01 0.107D-01-0.168D-01 Coeff-Com: -0.700D-01-0.144D+00-0.156D+00 0.789D-01 0.493D+00 0.794D+00 Coeff: -0.192D-05 0.678D-04 0.117D-04-0.123D-03-0.137D-02-0.108D-02 Coeff: -0.220D-02-0.279D-02 0.278D-02 0.159D-01 0.107D-01-0.168D-01 Coeff: -0.700D-01-0.144D+00-0.156D+00 0.789D-01 0.493D+00 0.794D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=5.64D-06 DE=-1.24D-09 OVMax= 9.53D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.88D-09 CP: 9.99D-01 1.06D+00 4.10D-01 9.56D-01 6.24D-01 CP: 5.17D-01 9.05D-01 1.70D+00 2.35D+00 2.14D+00 CP: 1.49D+00 1.16D+00 1.25D+00 1.59D+00 1.98D+00 CP: 1.93D+00 1.56D+00 1.01D+00 E= -5072.86834300752 Delta-E= 0.000000000389 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -5072.86834300791 IErMin=19 ErrMin= 3.46D-08 ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 8.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.392D-04 0.649D-05-0.112D-04-0.603D-03-0.484D-03 Coeff-Com: -0.107D-02-0.168D-02-0.255D-03 0.581D-02 0.702D-02 0.648D-04 Coeff-Com: -0.192D-01-0.540D-01-0.106D+00-0.577D-01 0.165D+00 0.527D+00 Coeff-Com: 0.535D+00 Coeff: -0.164D-05 0.392D-04 0.649D-05-0.112D-04-0.603D-03-0.484D-03 Coeff: -0.107D-02-0.168D-02-0.255D-03 0.581D-02 0.702D-02 0.648D-04 Coeff: -0.192D-01-0.540D-01-0.106D+00-0.577D-01 0.165D+00 0.527D+00 Coeff: 0.535D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=1.37D-06 DE= 3.89D-10 OVMax= 2.43D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.26D-09 CP: 9.99D-01 1.06D+00 4.10D-01 9.56D-01 6.24D-01 CP: 5.17D-01 9.05D-01 1.70D+00 2.35D+00 2.14D+00 CP: 1.49D+00 1.16D+00 1.26D+00 1.62D+00 2.05D+00 CP: 2.02D+00 1.64D+00 1.19D+00 7.84D-01 E= -5072.86834300686 Delta-E= 0.000000000655 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -5072.86834300791 IErMin=20 ErrMin= 1.43D-08 ErrMax= 1.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-13 BMatP= 2.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-06 0.941D-05 0.178D-05 0.180D-04-0.803D-04-0.572D-04 Coeff-Com: -0.184D-03-0.396D-03-0.700D-03 0.196D-03 0.180D-02 0.342D-02 Coeff-Com: 0.297D-02-0.130D-02-0.303D-01-0.506D-01-0.448D-02 0.148D+00 Coeff-Com: 0.310D+00 0.622D+00 Coeff: -0.609D-06 0.941D-05 0.178D-05 0.180D-04-0.803D-04-0.572D-04 Coeff: -0.184D-03-0.396D-03-0.700D-03 0.196D-03 0.180D-02 0.342D-02 Coeff: 0.297D-02-0.130D-02-0.303D-01-0.506D-01-0.448D-02 0.148D+00 Coeff: 0.310D+00 0.622D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.23D-09 MaxDP=3.85D-07 DE= 6.55D-10 OVMax= 7.08D-07 SCF Done: E(RB3LYP) = -5072.86834301 A.U. after 20 cycles NFock= 20 Conv=0.12D-08 -V/T= 2.0158 KE= 4.993950821369D+03 PE=-4.943798978023D+04 EE= 2.064411777615D+04 Leave Link 502 at Tue Apr 1 17:34:20 2025, MaxMem= 4026531840 cpu: 8503.2 elap: 473.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 17:34:20 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75050 LenP2D= 218061. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 17:34:21 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 17:34:21 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 17:35:39 2025, MaxMem= 4026531840 cpu: 1405.4 elap: 78.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04424299D+01 7.84936830D-01-1.32914394D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005474450 -0.004311094 -0.008245719 2 1 -0.004926987 0.007319853 -0.001584854 3 6 -0.000594161 0.000978434 -0.002068884 4 1 -0.001655834 -0.001037407 0.000224183 5 6 0.000674275 0.003980878 -0.003099880 6 1 0.001849664 0.002142942 0.001172429 7 1 0.000826601 0.002194690 -0.000730591 8 6 -0.000122674 -0.000585383 -0.001636227 9 1 0.000744066 -0.000217583 -0.000684484 10 1 -0.000208543 -0.000481504 0.000909569 11 16 -0.001391521 -0.001777940 -0.000978278 12 6 0.000202310 0.000212198 -0.000802831 13 1 -0.000225266 -0.000613116 -0.000044790 14 1 0.000097114 0.000140504 -0.000082963 15 1 -0.000176320 0.000170484 0.000014592 16 6 0.000066849 0.000078813 0.006653453 17 8 0.001757313 0.000325688 -0.001219742 18 7 -0.002144349 -0.001865449 -0.000507435 19 1 -0.000369513 0.000098394 -0.000367698 20 6 -0.001606380 0.001618266 0.000933231 21 1 -0.000119169 -0.000369923 -0.000034266 22 6 -0.003847022 -0.002530627 0.001506848 23 1 -0.001014538 0.000045609 -0.001353135 24 1 0.000879102 -0.000755049 0.001048517 25 16 0.002033617 0.002162781 -0.001993732 26 6 -0.001294088 -0.009000398 -0.002668932 27 8 0.001302061 0.002397366 0.003584975 28 7 -0.000086655 -0.002982708 -0.002774299 29 1 0.000633330 0.000497474 -0.001493514 30 6 0.000328014 0.002627572 -0.001500456 31 1 -0.000551026 0.001696330 -0.000225907 32 6 0.000826247 -0.001263742 0.000237329 33 1 0.000435407 0.000634803 -0.000411350 34 1 0.000130931 0.000116587 -0.000494783 35 16 0.001132206 0.001965086 0.000242138 36 6 -0.003002085 -0.013202016 0.009480303 37 8 0.004043652 0.005270406 -0.011965386 38 7 0.005583230 0.002266313 -0.004524639 39 1 -0.001487933 0.000891182 0.001556875 40 6 -0.002634239 0.002639969 0.002639397 41 1 0.001135096 0.001991510 0.001021518 42 6 -0.000541813 -0.001993817 -0.001438385 43 1 0.000115913 0.000613288 0.000227439 44 1 -0.000011622 0.000192803 -0.000758566 45 6 0.001137202 -0.000010882 0.002500270 46 7 -0.000701968 0.000245184 0.000665702 47 1 0.000221305 -0.000116285 0.000314737 48 6 0.001570348 0.000055113 -0.001762602 49 1 0.000313796 0.000234724 -0.000026076 50 7 -0.001626344 0.000120086 0.001249040 51 6 -0.000549161 0.000617834 -0.001377078 52 1 0.000192385 0.000252674 -0.000142347 53 6 0.002261137 -0.008393573 -0.008957329 54 8 -0.002307593 0.003596689 0.003595939 55 26 0.000306702 0.000446757 -0.000088606 56 6 -0.000778046 -0.000376192 -0.003381479 57 6 -0.001278833 0.005956365 -0.003452385 58 6 -0.001145929 0.001194392 0.004873995 59 6 0.000367236 -0.001455544 0.001119075 60 7 -0.000506646 0.003028063 0.001232004 61 6 -0.000961557 -0.000040253 0.000219601 62 6 0.001070673 -0.002227534 -0.002853088 63 6 0.002621499 -0.001565411 0.006264236 64 6 0.000820085 -0.003496238 0.005057951 65 6 -0.001610461 -0.005908227 0.004543876 66 6 -0.001235519 0.000389346 0.000254773 67 6 -0.000142020 -0.002480274 -0.001770208 68 6 0.001329407 0.002306565 -0.001272034 69 8 -0.001672619 0.002100048 0.002019516 70 8 0.001941191 -0.002972122 0.000830210 71 7 -0.000956585 0.000753951 0.001623296 72 6 -0.000722908 0.000361155 -0.001396614 73 6 0.000207568 0.000880405 -0.000812184 74 6 0.001855117 0.000991118 -0.001478932 75 6 0.002990914 -0.004473915 -0.002688726 76 6 0.000357390 0.000350085 0.000147517 77 6 0.000061451 -0.001026926 0.002407107 78 6 0.000359882 0.001799341 -0.001459335 79 7 0.000443513 -0.002332106 -0.000694702 80 6 0.000614586 -0.000517638 -0.002256182 81 6 -0.000705531 0.001162543 0.002357060 82 6 -0.000637720 0.001652062 0.000323924 83 6 0.000426848 0.001436320 -0.003669493 84 6 -0.000221822 0.000397395 0.000111895 85 6 0.000185075 -0.000300264 0.000712703 86 6 0.000050224 0.000812764 0.000375262 87 7 0.000471712 -0.003447981 -0.003566348 88 6 -0.000076545 0.000537949 0.002504162 89 6 -0.000190297 0.001327925 0.002332193 90 6 -0.002804352 -0.001773620 -0.000547208 91 6 0.000198660 0.002486539 -0.001557470 92 6 0.000165098 0.000043076 0.000789319 93 6 0.001445675 -0.000430183 0.001682232 94 6 0.000332211 0.003833315 -0.002100760 95 6 0.004086827 -0.007339792 -0.001534588 96 8 -0.001444447 0.002996216 0.000504037 97 8 -0.003863558 0.001918478 0.001705297 98 1 -0.000134829 -0.000277726 -0.000079439 99 1 0.000221273 -0.000068695 -0.000198963 100 1 -0.000222522 0.000488428 0.000022105 101 1 0.000203372 -0.000192148 0.000171982 102 1 0.000107610 -0.000193530 0.000201702 103 1 0.000219999 -0.000168521 -0.000605051 104 1 0.000063652 0.000162389 -0.000175907 105 1 0.000105130 0.000152354 0.000394884 106 1 0.000237263 -0.000153893 -0.000025104 107 1 0.000406720 -0.001177429 -0.004557927 108 1 -0.001075586 0.001262306 0.000431479 109 1 -0.000775366 0.001458768 -0.000173378 110 1 0.001321010 0.000585109 0.000303181 111 1 -0.000289469 0.000435498 -0.000339709 112 1 -0.000134326 -0.000349834 0.000361670 113 1 -0.000137063 -0.000093291 0.000024833 114 1 0.000101500 -0.000126250 -0.000328213 115 1 -0.000391229 0.000349353 0.000273567 116 1 0.000106144 -0.000073055 0.000166406 117 1 -0.000046150 -0.000437568 -0.000091187 118 1 0.002759781 0.000006713 0.000492522 119 1 -0.000573825 0.000876108 -0.000813166 120 1 0.000103097 0.000128034 0.000712222 121 1 -0.000123655 -0.000426816 -0.000246697 122 1 -0.001016730 0.000703559 -0.000142113 123 1 0.000558157 -0.001206412 -0.000721136 124 1 -0.000191093 0.000155743 -0.000047039 125 1 0.000111650 -0.000621287 0.000644377 126 1 -0.000278602 0.000193771 0.000122027 127 1 0.001061360 0.002659004 -0.000590303 128 1 0.000173908 -0.000366705 0.000482384 129 1 0.000013917 -0.000346378 -0.000384287 130 6 0.013698248 0.009260935 0.012733823 131 8 -0.003758006 -0.006117427 -0.003338030 132 6 -0.005583478 -0.003320017 0.001795582 133 1 0.003508434 -0.001613983 -0.000892498 134 1 -0.000735696 -0.002329072 0.001356927 135 1 -0.004417951 -0.001352936 -0.000427331 136 7 0.004273030 0.000239678 -0.000034827 137 1 0.001291680 -0.002123785 0.000074267 138 1 -0.000706921 -0.000103774 -0.000053110 139 6 0.010789780 0.003609570 0.001519409 140 8 -0.003243890 -0.002702387 -0.000900616 141 6 -0.003030913 0.000211041 -0.001021396 142 1 -0.000398240 -0.001057318 0.000595234 143 1 -0.000481163 -0.000243577 0.000092584 144 1 -0.000197521 0.001361288 -0.001222115 145 7 0.000921947 0.003324961 0.002515829 146 1 -0.000601591 -0.001068648 -0.003529746 147 1 0.000748241 0.000922685 0.000023646 148 6 -0.013279729 0.009335119 0.022876429 149 8 0.004694168 -0.005264811 -0.008565524 150 6 0.002798540 -0.000861277 -0.008146283 151 1 -0.003112567 0.002183262 -0.001732581 152 1 0.003011926 -0.001508019 -0.000618386 153 1 0.000965672 -0.000398410 0.000761184 154 7 -0.006665342 -0.001264470 0.009326070 155 1 0.003008215 0.001644288 -0.001267921 156 1 0.000441958 0.000017499 0.001561435 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876429 RMS 0.002893208 Leave Link 716 at Tue Apr 1 17:35:39 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012067740 RMS 0.002452882 Search for a local minimum. Step number 43 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24529D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 42 43 40 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 ITU= -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00081 0.00203 0.00232 0.00254 Eigenvalues --- 0.00259 0.00263 0.00268 0.00289 0.00308 Eigenvalues --- 0.00315 0.00343 0.00358 0.00394 0.00426 Eigenvalues --- 0.00453 0.00513 0.00546 0.00581 0.00630 Eigenvalues --- 0.00688 0.00727 0.00761 0.00771 0.00782 Eigenvalues --- 0.00797 0.00888 0.00917 0.00965 0.00995 Eigenvalues --- 0.01050 0.01087 0.01116 0.01130 0.01191 Eigenvalues --- 0.01239 0.01302 0.01331 0.01343 0.01372 Eigenvalues --- 0.01396 0.01420 0.01422 0.01460 0.01484 Eigenvalues --- 0.01504 0.01520 0.01556 0.01580 0.01585 Eigenvalues --- 0.01615 0.01619 0.01633 0.01677 0.01696 Eigenvalues --- 0.01730 0.01795 0.01849 0.01873 0.01919 Eigenvalues --- 0.01938 0.01953 0.01958 0.01963 0.01983 Eigenvalues --- 0.02004 0.02023 0.02043 0.02067 0.02082 Eigenvalues --- 0.02111 0.02129 0.02146 0.02158 0.02180 Eigenvalues --- 0.02194 0.02244 0.02261 0.02280 0.02314 Eigenvalues --- 0.02357 0.02406 0.02442 0.02495 0.02615 Eigenvalues --- 0.02697 0.02842 0.02947 0.03061 0.03265 Eigenvalues --- 0.03307 0.03434 0.03494 0.03642 0.03688 Eigenvalues --- 0.03920 0.03979 0.04157 0.04237 0.04272 Eigenvalues --- 0.04336 0.04402 0.04539 0.04628 0.04728 Eigenvalues --- 0.04764 0.04855 0.04935 0.04991 0.05051 Eigenvalues --- 0.05097 0.05134 0.05170 0.05336 0.05356 Eigenvalues --- 0.05357 0.05385 0.05410 0.05478 0.05540 Eigenvalues --- 0.05634 0.05676 0.05679 0.05688 0.05811 Eigenvalues --- 0.05846 0.05911 0.05943 0.06173 0.06268 Eigenvalues --- 0.06400 0.06529 0.06612 0.06692 0.06825 Eigenvalues --- 0.06924 0.06932 0.06941 0.06993 0.07038 Eigenvalues --- 0.07059 0.07061 0.07069 0.07185 0.07190 Eigenvalues --- 0.07195 0.07229 0.07259 0.07377 0.07467 Eigenvalues --- 0.07517 0.07530 0.07919 0.07972 0.08082 Eigenvalues --- 0.08479 0.08834 0.08925 0.08991 0.09502 Eigenvalues --- 0.09554 0.09756 0.09947 0.10048 0.10149 Eigenvalues --- 0.10252 0.10771 0.11258 0.11567 0.11734 Eigenvalues --- 0.11891 0.12206 0.12598 0.12920 0.13088 Eigenvalues --- 0.13220 0.13354 0.13457 0.13522 0.13568 Eigenvalues --- 0.13709 0.14168 0.14355 0.14685 0.15308 Eigenvalues --- 0.15404 0.15574 0.15750 0.15844 0.15863 Eigenvalues --- 0.15911 0.15939 0.15963 0.15982 0.15988 Eigenvalues --- 0.15992 0.15992 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16006 0.16007 0.16010 0.16014 Eigenvalues --- 0.16018 0.16034 0.16053 0.16058 0.16081 Eigenvalues --- 0.16115 0.16155 0.16189 0.16292 0.16385 Eigenvalues --- 0.16435 0.16768 0.16905 0.17332 0.17415 Eigenvalues --- 0.17528 0.17919 0.17993 0.18377 0.18811 Eigenvalues --- 0.18951 0.19113 0.19276 0.19377 0.19917 Eigenvalues --- 0.19970 0.20051 0.20344 0.20648 0.21159 Eigenvalues --- 0.21454 0.21669 0.22219 0.22410 0.22536 Eigenvalues --- 0.22565 0.22803 0.22879 0.22975 0.23028 Eigenvalues --- 0.23381 0.23560 0.23662 0.23709 0.23765 Eigenvalues --- 0.23813 0.23848 0.24031 0.24184 0.24240 Eigenvalues --- 0.24305 0.24347 0.24581 0.24670 0.24747 Eigenvalues --- 0.24786 0.24798 0.24841 0.24871 0.24886 Eigenvalues --- 0.24899 0.24913 0.24945 0.24946 0.24959 Eigenvalues --- 0.24972 0.24974 0.24986 0.24995 0.25006 Eigenvalues --- 0.25014 0.25081 0.25288 0.25304 0.25851 Eigenvalues --- 0.26439 0.26647 0.26845 0.27170 0.27373 Eigenvalues --- 0.27876 0.28041 0.28167 0.28355 0.28367 Eigenvalues --- 0.28527 0.28621 0.28721 0.28830 0.29003 Eigenvalues --- 0.29547 0.29654 0.29922 0.30296 0.30594 Eigenvalues --- 0.30656 0.31029 0.31304 0.31502 0.31737 Eigenvalues --- 0.31995 0.32150 0.32381 0.32434 0.32484 Eigenvalues --- 0.32540 0.32707 0.32762 0.33411 0.33677 Eigenvalues --- 0.33866 0.33879 0.33893 0.33916 0.33922 Eigenvalues --- 0.33930 0.33946 0.33959 0.33967 0.33972 Eigenvalues --- 0.33979 0.33983 0.34025 0.34111 0.34142 Eigenvalues --- 0.34170 0.34171 0.34199 0.34211 0.34226 Eigenvalues --- 0.34240 0.34253 0.34265 0.34272 0.34303 Eigenvalues --- 0.34312 0.34322 0.34334 0.34347 0.34353 Eigenvalues --- 0.34367 0.34372 0.34374 0.34393 0.34411 Eigenvalues --- 0.34416 0.34426 0.34430 0.34442 0.34452 Eigenvalues --- 0.34456 0.34518 0.34526 0.34535 0.34567 Eigenvalues --- 0.34602 0.34617 0.34643 0.34647 0.34670 Eigenvalues --- 0.34692 0.34703 0.34739 0.34848 0.35009 Eigenvalues --- 0.35127 0.35403 0.35550 0.35585 0.35630 Eigenvalues --- 0.36048 0.36116 0.36180 0.36320 0.36818 Eigenvalues --- 0.37318 0.37466 0.37482 0.37820 0.38231 Eigenvalues --- 0.38852 0.38987 0.39411 0.39786 0.41009 Eigenvalues --- 0.41238 0.41735 0.42030 0.42947 0.43611 Eigenvalues --- 0.44075 0.44543 0.44777 0.45020 0.45208 Eigenvalues --- 0.45369 0.45477 0.45666 0.45939 0.45984 Eigenvalues --- 0.46013 0.46044 0.46089 0.46766 0.47648 Eigenvalues --- 0.48345 0.48513 0.48535 0.48953 0.49026 Eigenvalues --- 0.49240 0.49515 0.49961 0.51043 0.51301 Eigenvalues --- 0.51874 0.52067 0.52386 0.52456 0.52989 Eigenvalues --- 0.53693 0.54412 0.57023 0.58548 0.65941 Eigenvalues --- 0.69938 0.71243 0.76095 0.82459 0.82737 Eigenvalues --- 0.84876 0.88258 0.89712 0.91026 0.91131 Eigenvalues --- 0.91553 0.92229 0.93016 1.35152 1.52045 Eigenvalues --- 4.79985 26.44993 RFO step: Lambda=-5.41837423D-04 EMin= 2.95000108D-06 Quartic linear search produced a step of -0.97864. Iteration 1 RMS(Cart)= 0.11254578 RMS(Int)= 0.01450529 Iteration 2 RMS(Cart)= 0.02046528 RMS(Int)= 0.00128830 Iteration 3 RMS(Cart)= 0.00136049 RMS(Int)= 0.00008630 Iteration 4 RMS(Cart)= 0.00000594 RMS(Int)= 0.00008620 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008620 ITry= 1 IFail=0 DXMaxC= 7.85D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99725 -0.00451 -0.01384 0.00062 -0.01322 1.98403 R2 2.73916 -0.00150 0.00562 -0.00063 0.00499 2.74416 R3 2.56469 0.01207 0.02017 -0.00231 0.01786 2.58255 R4 2.07126 -0.00038 -0.00039 -0.00093 -0.00132 2.06993 R5 2.89962 0.00720 0.01625 -0.00279 0.01347 2.91308 R6 2.93721 -0.00762 -0.01951 0.00300 -0.01651 2.92070 R7 2.07920 -0.00199 -0.00479 0.00055 -0.00424 2.07496 R8 2.06783 0.00124 0.00175 0.00038 0.00213 2.06996 R9 2.90011 -0.00223 -0.00845 0.00150 -0.00695 2.89316 R10 2.06080 0.00032 0.00109 -0.00024 0.00085 2.06166 R11 2.06938 -0.00101 -0.00272 0.00015 -0.00257 2.06682 R12 3.49527 -0.00280 -0.00895 0.00233 -0.00662 3.48866 R13 3.44581 0.00042 0.00292 -0.00059 0.00234 3.44815 R14 4.72157 0.00062 -0.01610 0.00028 -0.01582 4.70575 R15 2.06512 0.00039 0.00065 -0.00018 0.00047 2.06559 R16 2.06312 0.00008 0.00016 -0.00002 0.00014 2.06326 R17 2.06734 -0.00005 -0.00028 -0.00019 -0.00047 2.06687 R18 2.32228 -0.00101 -0.00062 -0.00168 -0.00230 2.31998 R19 2.57467 0.00042 0.00244 0.00392 0.00636 2.58103 R20 1.91803 0.00042 0.00126 -0.00110 0.00016 1.91819 R21 2.76266 0.00062 0.00293 -0.00064 0.00228 2.76495 R22 2.59820 0.00012 0.00135 -0.00045 0.00089 2.59909 R23 2.06850 0.00008 0.00035 -0.00020 0.00015 2.06865 R24 2.91809 -0.00281 -0.00193 -0.00063 -0.00256 2.91554 R25 2.90565 0.00114 0.00066 0.00064 0.00130 2.90695 R26 2.07004 -0.00043 -0.00064 0.00023 -0.00041 2.06963 R27 2.06568 0.00104 0.00154 -0.00007 0.00147 2.06715 R28 3.47191 -0.00231 -0.00935 0.00151 -0.00784 3.46407 R29 3.59927 -0.00263 -0.00215 -0.00827 -0.01042 3.58885 R30 2.33220 0.00121 -0.00011 0.00061 0.00051 2.33271 R31 2.54514 0.00195 0.00291 -0.00206 0.00085 2.54599 R32 1.91234 -0.00010 -0.00011 -0.00014 -0.00025 1.91208 R33 2.74170 0.00180 0.00166 0.00015 0.00181 2.74350 R34 2.58221 -0.00003 0.00293 -0.00081 0.00212 2.58433 R35 2.06960 0.00035 0.00118 0.00031 0.00150 2.07110 R36 2.91430 -0.00413 -0.00437 0.00001 -0.00431 2.90999 R37 2.90553 0.00180 0.00424 -0.00137 0.00284 2.90837 R38 2.06803 -0.00000 0.00011 -0.00018 -0.00008 2.06795 R39 2.06678 -0.00036 -0.00111 -0.00007 -0.00117 2.06561 R40 3.48477 -0.00250 -0.00440 0.00196 -0.00246 3.48231 R41 3.57175 -0.00077 0.00311 -0.00052 0.00261 3.57436 R42 2.34139 -0.00769 -0.00340 0.00044 -0.00296 2.33843 R43 2.56790 -0.00553 -0.00723 0.00048 -0.00675 2.56116 R44 1.93171 0.00032 0.00015 -0.00048 -0.00033 1.93138 R45 2.76629 -0.00694 -0.00823 0.00092 -0.00734 2.75895 R46 2.06895 -0.00024 -0.00081 0.00028 -0.00053 2.06842 R47 2.91493 0.00063 -0.00195 0.00055 -0.00140 2.91353 R48 2.93562 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-0.00133 -0.00263 -0.00621 D317 0.00798 0.00106 -0.00579 -0.00186 -0.00764 0.00034 D318 -3.13114 -0.00027 -0.00776 0.00323 -0.00453 -3.13566 D319 -0.00091 -0.00132 0.00646 0.00087 0.00732 0.00641 D320 -3.13415 -0.00261 0.00285 0.00028 0.00313 -3.13102 D321 3.13807 0.00008 0.00854 -0.00450 0.00403 -3.14109 D322 0.00483 -0.00121 0.00493 -0.00509 -0.00017 0.00466 D323 -0.63648 0.00082 -0.00237 -0.00825 -0.01062 -0.64710 D324 1.44564 0.00086 -0.00291 -0.00825 -0.01116 1.43449 D325 -2.72646 0.00088 -0.00273 -0.00876 -0.01149 -2.73796 D326 2.50816 -0.00081 -0.00479 -0.00197 -0.00677 2.50139 D327 -1.69290 -0.00077 -0.00533 -0.00197 -0.00731 -1.70021 D328 0.41818 -0.00076 -0.00516 -0.00249 -0.00765 0.41054 D329 3.12285 0.00136 0.00318 0.00208 0.00527 3.12812 D330 -0.00636 0.00121 -0.00538 0.00036 -0.00502 -0.01137 D331 -0.02662 0.00263 0.00657 0.00264 0.00921 -0.01742 D332 3.12736 0.00248 -0.00199 0.00092 -0.00108 3.12628 D333 -1.13795 0.00323 0.01783 0.00896 0.02677 -1.11118 D334 0.99037 0.00306 0.01469 0.00932 0.02403 1.01440 D335 3.10470 0.00501 0.02519 0.00588 0.03106 3.13576 D336 2.01339 0.00169 0.01364 0.00826 0.02188 2.03527 D337 -2.14147 0.00152 0.01049 0.00863 0.01914 -2.12233 D338 -0.02715 0.00347 0.02100 0.00518 0.02618 -0.00097 D339 1.13769 -0.00215 -0.00697 0.00188 -0.00509 1.13260 D340 -3.06937 -0.00222 -0.00698 0.00176 -0.00523 -3.07460 D341 -0.98264 -0.00227 -0.00715 0.00191 -0.00525 -0.98789 D342 -1.06657 0.00163 0.00850 -0.00100 0.00750 -1.05907 D343 1.00956 0.00156 0.00848 -0.00112 0.00736 1.01692 D344 3.09629 0.00152 0.00831 -0.00097 0.00734 3.10363 D345 3.08423 0.00068 -0.00247 0.00296 0.00049 3.08472 D346 -1.12283 0.00061 -0.00249 0.00284 0.00035 -1.12248 D347 0.96390 0.00056 -0.00266 0.00299 0.00033 0.96423 D348 0.04392 -0.00063 0.00280 -0.01129 -0.00848 0.03545 D349 -3.06917 -0.00080 -0.00319 -0.00621 -0.00942 -3.07860 D350 3.11038 -0.00055 0.00310 -0.00414 -0.00105 3.10933 D351 -0.00272 -0.00071 -0.00290 0.00093 -0.00200 -0.00472 D352 -0.03680 0.00058 0.00320 0.00473 0.00793 -0.02887 D353 3.07638 0.00102 0.00503 0.00680 0.01185 3.08823 D354 -3.10380 0.00051 0.00299 -0.00238 0.00062 -3.10318 D355 0.00939 0.00095 0.00482 -0.00031 0.00453 0.01392 D356 -3.11885 0.00010 -0.00597 0.00375 -0.00220 -3.12105 D357 -0.01068 0.00005 -0.00550 0.00767 0.00217 -0.00851 D358 -0.00524 0.00021 -0.00018 -0.00121 -0.00137 -0.00661 D359 3.10293 0.00016 0.00030 0.00270 0.00301 3.10593 D360 0.01048 0.00034 0.00293 0.00097 0.00389 0.01437 D361 3.13247 0.00032 0.00822 0.00018 0.00839 3.14086 D362 -3.09541 0.00042 0.00256 -0.00329 -0.00073 -3.09615 D363 0.02657 0.00039 0.00785 -0.00407 0.00377 0.03034 D364 -0.83565 0.00000 -0.00264 0.00612 0.00348 -0.83216 D365 1.24577 0.00006 -0.00230 0.00509 0.00281 1.24858 D366 -2.92697 0.00020 -0.00354 0.00527 0.00173 -2.92523 D367 2.26442 -0.00008 -0.00212 0.01102 0.00890 2.27332 D368 -1.93734 -0.00002 -0.00177 0.01000 0.00822 -1.92912 D369 0.17310 0.00012 -0.00301 0.01017 0.00715 0.18025 D370 3.10004 -0.00034 -0.00300 0.00163 -0.00137 3.09867 D371 -0.01278 -0.00083 -0.00500 -0.00044 -0.00545 -0.01823 D372 -0.02321 -0.00039 -0.00806 0.00235 -0.00571 -0.02892 D373 -3.13604 -0.00089 -0.01006 0.00028 -0.00978 3.13736 D374 -1.13782 0.00103 -0.00271 -0.00256 -0.00522 -1.14305 D375 1.01076 0.00070 -0.00245 -0.00127 -0.00368 1.00708 D376 3.11072 0.00095 -0.00193 -0.00173 -0.00362 3.10710 D377 1.98107 0.00102 0.00342 -0.00346 0.00000 1.98107 D378 -2.15354 0.00069 0.00368 -0.00217 0.00155 -2.15199 D379 -0.05357 0.00094 0.00420 -0.00263 0.00161 -0.05197 D380 1.15863 0.00007 0.00158 -0.00010 0.00149 1.16012 D381 -3.04198 0.00016 0.00344 -0.00036 0.00309 -3.03889 D382 -0.95919 0.00005 0.00227 -0.00023 0.00205 -0.95715 D383 -1.05961 -0.00016 -0.00173 -0.00074 -0.00249 -1.06210 D384 1.02296 -0.00007 0.00014 -0.00100 -0.00088 1.02208 D385 3.10575 -0.00017 -0.00104 -0.00087 -0.00193 3.10382 D386 3.10676 0.00003 -0.00216 -0.00050 -0.00265 3.10410 D387 -1.09385 0.00012 -0.00030 -0.00076 -0.00105 -1.09490 D388 0.98893 0.00001 -0.00147 -0.00063 -0.00209 0.98684 D389 0.02747 0.00052 0.00714 0.00207 0.00921 0.03668 D390 -3.10113 0.00023 -0.00012 0.00544 0.00532 -3.09581 D391 -3.14101 0.00017 0.00499 -0.00252 0.00248 -3.13853 D392 0.01357 -0.00012 -0.00227 0.00085 -0.00140 0.01216 D393 -0.06874 0.00065 0.00412 -0.00667 -0.00256 -0.07130 D394 3.08825 -0.00003 0.00687 -0.00655 0.00031 3.08855 D395 3.10003 0.00102 0.00635 -0.00200 0.00435 3.10437 D396 -0.02617 0.00034 0.00910 -0.00189 0.00721 -0.01896 D397 -3.12421 -0.00041 -0.01283 0.00385 -0.00898 -3.13319 D398 0.02183 -0.00025 -0.00699 0.00411 -0.00288 0.01895 D399 0.00456 -0.00012 -0.00565 0.00053 -0.00513 -0.00057 D400 -3.13259 0.00004 0.00018 0.00080 0.00097 -3.13162 D401 -0.01946 0.00030 0.01054 -0.00159 0.00896 -0.01050 D402 3.11458 0.00024 0.01947 -0.01162 0.00784 3.12242 D403 3.11746 0.00013 0.00439 -0.00187 0.00252 3.11998 D404 -0.03168 0.00006 0.01331 -0.01190 0.00140 -0.03028 D405 -0.99642 -0.00005 -0.00173 -0.00248 -0.00421 -1.00063 D406 1.09920 -0.00014 -0.00260 -0.00234 -0.00494 1.09425 D407 -3.09589 -0.00015 -0.00237 -0.00287 -0.00524 -3.10113 D408 2.15059 0.00015 0.00544 -0.00216 0.00329 2.15387 D409 -2.03698 0.00006 0.00457 -0.00201 0.00256 -2.03443 D410 0.05111 0.00005 0.00480 -0.00254 0.00226 0.05337 D411 -3.09712 -0.00105 -0.00990 0.00236 -0.00753 -3.10465 D412 0.02924 -0.00038 -0.01261 0.00223 -0.01037 0.01888 D413 0.05164 -0.00098 -0.01837 0.01188 -0.00648 0.04515 D414 -3.10519 -0.00031 -0.02108 0.01175 -0.00932 -3.11450 D415 1.94317 -0.00116 -0.02238 -0.00648 -0.02889 1.91428 D416 -2.28197 -0.00058 -0.01340 -0.00634 -0.01973 -2.30170 D417 -0.24505 0.00032 -0.00451 -0.00746 -0.01198 -0.25702 D418 -1.20733 -0.00123 -0.01185 -0.01832 -0.03018 -1.23751 D419 0.85072 -0.00066 -0.00287 -0.01818 -0.02102 0.82969 D420 2.88764 0.00024 0.00603 -0.01930 -0.01327 2.87437 D421 1.92037 0.00049 0.03437 -0.00697 0.02741 1.94777 D422 -2.23990 0.00072 0.03160 -0.00556 0.02604 -2.21386 D423 -0.20334 -0.00008 0.02987 -0.00872 0.02116 -0.18218 D424 -0.18208 0.00010 0.02488 -0.00572 0.01916 -0.16292 D425 1.94084 0.00034 0.02211 -0.00431 0.01779 1.95863 D426 -2.30578 -0.00046 0.02039 -0.00747 0.01291 -2.29287 D427 -2.19528 -0.00041 0.01977 -0.00513 0.01465 -2.18063 D428 -0.07236 -0.00018 0.01701 -0.00371 0.01328 -0.05908 D429 1.96420 -0.00098 0.01528 -0.00688 0.00840 1.97260 D430 3.06041 0.00087 -0.00352 -0.01419 -0.01771 3.04270 D431 -0.06938 -0.00135 -0.02722 -0.00388 -0.03110 -0.10048 D432 0.90124 0.00137 0.00589 -0.01321 -0.00733 0.89391 D433 -2.22855 -0.00086 -0.01781 -0.00290 -0.02072 -2.24927 D434 -1.06754 0.00137 0.00206 -0.01326 -0.01119 -1.07872 D435 2.08585 -0.00086 -0.02164 -0.00294 -0.02457 2.06128 D436 -2.55287 0.00333 0.08099 0.03685 0.11783 -2.43504 D437 -0.43256 0.00327 0.07723 0.03003 0.10722 -0.32534 D438 1.65877 0.00432 0.08432 0.03236 0.11665 1.77543 D439 0.70625 -0.00394 -0.06266 0.02368 -0.03894 0.66731 D440 2.82656 -0.00400 -0.06641 0.01686 -0.04954 2.77701 D441 -1.36530 -0.00295 -0.05932 0.01919 -0.04011 -1.40541 D442 -2.48224 -0.00108 -0.07611 -0.11335 -0.18949 -2.67174 D443 -0.34901 -0.00160 -0.08066 -0.11216 -0.19284 -0.54186 D444 1.75324 -0.00117 -0.08015 -0.11824 -0.19844 1.55480 D445 0.58485 0.00159 -0.00787 -0.09954 -0.10737 0.47748 D446 2.71808 0.00107 -0.01241 -0.09835 -0.11072 2.60737 D447 -1.46285 0.00151 -0.01191 -0.10443 -0.11632 -1.57917 D448 -1.61870 0.00453 -0.00933 -0.14018 -0.14963 -1.76833 D449 0.48782 0.00416 -0.01245 -0.13510 -0.14758 0.34024 D450 2.60805 0.00307 -0.01793 -0.12737 -0.14537 2.46268 D451 1.67560 -0.00317 -0.18461 -0.15890 -0.34348 1.33212 D452 -2.50107 -0.00354 -0.18773 -0.15382 -0.34143 -2.84250 D453 -0.38083 -0.00463 -0.19321 -0.14608 -0.33923 -0.72006 Item Value Threshold Converged? Maximum Force 0.012068 0.002500 NO RMS Force 0.002453 0.001667 NO Maximum Displacement 0.785369 0.010000 NO RMS Displacement 0.119438 0.006667 NO Predicted change in Energy=-1.420220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 17:35:40 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.744591 -1.694930 2.563436 2 1 0 16.381720 -2.038998 1.803188 3 6 0 15.045505 -0.436451 2.373073 4 1 0 15.074773 0.147935 3.299061 5 6 0 15.687550 0.351437 1.214045 6 1 0 15.823532 -0.338793 0.370988 7 1 0 14.989120 1.132908 0.895693 8 6 0 17.068689 0.941288 1.511481 9 1 0 17.715495 0.183594 1.956210 10 1 0 17.545204 1.273141 0.584652 11 16 0 17.116259 2.362397 2.688909 12 6 0 16.126301 3.581212 1.759428 13 1 0 15.076807 3.277034 1.730627 14 1 0 16.216492 4.530420 2.291372 15 1 0 16.518412 3.703406 0.745727 16 6 0 13.541889 -0.599711 2.054860 17 8 0 12.748475 0.330526 2.165999 18 7 0 21.653067 10.741534 -0.088055 19 1 0 21.451022 10.649440 -1.078533 20 6 0 21.303883 9.562902 0.705476 21 1 0 20.321845 9.690475 1.172011 22 6 0 21.296976 8.318439 -0.206450 23 1 0 22.292930 8.175345 -0.638961 24 1 0 21.062262 7.430136 0.387195 25 16 0 20.096150 8.389960 -1.589630 26 6 0 22.278792 9.291091 1.863928 27 8 0 21.854150 8.724112 2.874866 28 7 0 21.170499 9.329037 6.083022 29 1 0 20.195703 9.246530 5.824633 30 6 0 21.681590 8.349203 7.024527 31 1 0 21.916435 8.836241 7.977840 32 6 0 20.659374 7.219099 7.246402 33 1 0 20.493505 6.670343 6.314266 34 1 0 21.066400 6.527556 7.988631 35 16 0 19.027477 7.870970 7.801144 36 6 0 23.013223 7.725848 6.569734 37 8 0 23.851981 7.376391 7.409752 38 7 0 23.165498 7.532957 5.236895 39 1 0 22.541698 7.995777 4.572639 40 6 0 24.404278 6.974944 4.702504 41 1 0 24.762432 6.251347 5.441552 42 6 0 24.195912 6.283715 3.340207 43 1 0 23.893428 7.033798 2.607907 44 1 0 25.175995 5.917471 3.006150 45 6 0 23.193441 5.173207 3.331697 46 7 0 23.501745 3.854675 3.640307 47 1 0 24.409656 3.494860 3.893771 48 6 0 22.370072 3.109839 3.513821 49 1 0 22.321480 2.044629 3.682501 50 7 0 21.356789 3.872707 3.149288 51 6 0 21.853374 5.154429 3.034482 52 1 0 21.216938 5.980370 2.757089 53 6 0 25.434188 8.124449 4.599009 54 8 0 25.654036 8.743128 3.554139 55 26 0 19.450127 3.214749 2.854866 56 6 0 20.382489 -0.004112 3.589915 57 6 0 20.124634 2.647093 -0.439291 58 6 0 18.506715 6.439656 2.111480 59 6 0 18.843581 3.791973 6.156198 60 7 0 20.131024 1.639774 1.784925 61 6 0 20.377556 0.372537 2.244632 62 6 0 20.661514 -0.543215 1.139664 63 6 0 20.662048 0.220943 0.004091 64 6 0 20.309913 1.576459 0.422495 65 6 0 20.908940 -0.261702 -1.397213 66 6 0 20.750806 -2.039998 1.264970 67 6 0 19.352369 -2.686045 1.425630 68 6 0 18.444898 -2.612429 0.168147 69 8 0 18.990792 -2.725375 -0.953806 70 8 0 17.190856 -2.489905 0.380544 71 7 0 19.321752 4.339052 1.155749 72 6 0 19.665890 3.926143 -0.104015 73 6 0 19.477093 4.991313 -1.064009 74 6 0 19.004901 6.075602 -0.351885 75 6 0 18.923936 5.646463 1.039956 76 6 0 19.751710 4.875269 -2.536503 77 6 0 18.629728 7.436682 -0.849635 78 6 0 17.532051 7.448359 -1.923122 79 7 0 18.748585 4.799717 3.928331 80 6 0 18.434332 6.048775 3.448864 81 6 0 18.047887 6.929582 4.531132 82 6 0 18.126759 6.179793 5.685675 83 6 0 18.581920 4.853502 5.283058 84 6 0 17.685857 8.377462 4.356187 85 6 0 17.842839 6.571918 7.103465 86 6 0 16.423556 7.103442 7.353952 87 7 0 19.596082 2.114880 4.538905 88 6 0 19.318180 2.533342 5.812623 89 6 0 19.600844 1.474646 6.776297 90 6 0 20.056450 0.401184 6.062715 91 6 0 20.031146 0.820256 4.656660 92 6 0 19.395900 1.594867 8.257097 93 6 0 20.511460 -0.941124 6.555886 94 6 0 19.568766 -2.130567 6.230834 95 6 0 20.149859 -3.160638 5.195056 96 8 0 19.439627 -4.176295 5.016490 97 8 0 21.256301 -2.863553 4.654654 98 1 0 19.959095 2.435955 8.686932 99 1 0 18.338298 1.755843 8.509443 100 1 0 19.717435 0.684298 8.771523 101 1 0 18.427394 8.895306 3.732034 102 1 0 16.712176 8.505498 3.861181 103 1 0 17.640167 8.899936 5.315694 104 1 0 20.636307 4.257436 -2.728193 105 1 0 18.915253 4.405250 -3.073990 106 1 0 19.933619 5.854770 -2.987963 107 1 0 20.424582 -1.238274 -1.523947 108 1 0 20.533235 0.432197 -2.156113 109 1 0 21.986440 -0.387400 -1.589459 110 1 0 19.322444 -2.684931 7.145915 111 1 0 18.607631 -1.773984 5.839855 112 1 0 16.214436 8.004921 6.771273 113 1 0 15.699723 6.335321 7.060760 114 1 0 16.271164 7.335053 8.415110 115 1 0 17.833008 6.894345 -2.816651 116 1 0 16.634959 6.967847 -1.517933 117 1 0 17.274408 8.472683 -2.219235 118 1 0 19.494084 -3.744389 1.683835 119 1 0 18.838817 -2.246818 2.286575 120 1 0 21.469726 -1.200462 6.086529 121 1 0 20.680363 -0.874575 7.638997 122 1 0 21.214249 -2.456246 0.364268 123 1 0 21.352965 -2.325477 2.136029 124 1 0 18.668059 3.956997 7.213924 125 1 0 18.213518 7.462087 1.895616 126 1 0 20.323775 2.464898 -1.489123 127 1 0 20.686195 -1.023268 3.833980 128 1 0 17.980616 5.701846 7.747265 129 1 0 18.287719 8.053110 -0.015078 130 6 0 15.579919 -2.416842 3.712084 131 8 0 14.827380 -2.053949 4.621090 132 6 0 16.355765 -3.723786 3.753089 133 1 0 15.714696 -4.488123 4.207023 134 1 0 16.660132 -4.042397 2.750864 135 1 0 17.268659 -3.647393 4.361649 136 7 0 13.188955 -1.817685 1.547460 137 1 0 13.848948 -2.579497 1.629031 138 1 0 12.204569 -2.022677 1.458954 139 6 0 21.534750 12.006231 0.439410 140 8 0 21.419028 12.215495 1.639405 141 6 0 21.547807 13.133174 -0.585153 142 1 0 21.925081 14.040075 -0.108795 143 1 0 22.155523 12.896957 -1.464990 144 1 0 20.521794 13.326998 -0.922062 145 7 0 23.573358 9.595360 1.647881 146 1 0 24.286529 9.372324 2.347524 147 1 0 23.827548 10.124570 0.826985 148 6 0 21.829211 10.508952 5.872936 149 8 0 22.960443 10.703158 6.315019 150 6 0 21.095546 11.526100 5.019316 151 1 0 21.496905 11.519080 4.000978 152 1 0 20.018019 11.341072 4.958082 153 1 0 21.269499 12.520777 5.438442 154 7 0 26.052570 8.412022 5.774294 155 1 0 25.596186 8.071791 6.622697 156 1 0 26.504957 9.317305 5.822216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333128 0.0149291 0.0135412 Leave Link 202 at Tue Apr 1 17:35:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18759.7527280848 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 17:35:40 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75190 LenP2D= 218483. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1315 1300 1300 1302 1315 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 17:35:43 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 17:35:43 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.008478 0.013688 0.023221 Rot= 1.000000 -0.000098 -0.000330 0.000139 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.004149 0.045015 0.014125 Rot= 1.000000 0.000137 -0.000129 0.000451 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.14D-02 Max alpha theta= 4.826 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 17:35:46 2025, MaxMem= 4026531840 cpu: 55.2 elap: 3.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.84586350823 DIIS: error= 6.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.84586350823 IErMin= 1 ErrMin= 6.00D-03 ErrMax= 6.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-02 BMatP= 1.62D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.899 Goal= None Shift= 0.000 GapD= 85.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.16D-04 MaxDP=3.64D-02 OVMax= 3.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 1.00D+00 E= -5072.87996899594 Delta-E= -0.034105487706 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87996899594 IErMin= 2 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 1.62D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.732D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.725D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=5.34D-03 DE=-3.41D-02 OVMax= 4.74D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.11D-05 CP: 1.00D+00 1.06D+00 E= -5072.88023858061 Delta-E= -0.000269584674 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88023858061 IErMin= 3 ErrMin= 4.31D-04 ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.51D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.479D-01 0.584D+00 0.464D+00 Coeff-En: 0.000D+00 0.369D-02 0.996D+00 Coeff: -0.477D-01 0.581D+00 0.467D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.19D-03 DE=-2.70D-04 OVMax= 3.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.07D+00 6.43D-01 E= -5072.88038888615 Delta-E= -0.000150305535 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88038888615 IErMin= 4 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-05 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.260D-01 0.297D+00 0.349D+00 0.380D+00 Coeff-En: 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.259D-01 0.296D+00 0.348D+00 0.381D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=1.54D-03 DE=-1.50D-04 OVMax= 3.30D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.82D-06 CP: 1.00D+00 1.07D+00 6.73D-01 5.33D-01 E= -5072.88042536996 Delta-E= -0.000036483816 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88042536996 IErMin= 4 ErrMin= 2.71D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 7.43D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: -0.143D-01 0.156D+00 0.228D+00 0.349D+00 0.281D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.308D+00 0.692D+00 Coeff: -0.143D-01 0.156D+00 0.227D+00 0.349D+00 0.282D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=1.05D-03 DE=-3.65D-05 OVMax= 1.71D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 1.07D+00 6.76D-01 5.90D-01 5.12D-01 E= -5072.88044622325 Delta-E= -0.000020853287 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88044622325 IErMin= 6 ErrMin= 7.60D-05 ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 3.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.374D-01 0.815D-01 0.178D+00 0.246D+00 0.461D+00 Coeff: -0.387D-02 0.374D-01 0.815D-01 0.178D+00 0.246D+00 0.461D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=4.34D-04 DE=-2.09D-05 OVMax= 7.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 1.08D+00 6.80D-01 6.28D-01 5.60D-01 CP: 6.89D-01 E= -5072.88044924832 Delta-E= -0.000003025067 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88044924832 IErMin= 7 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-04-0.306D-02 0.143D-01 0.586D-01 0.119D+00 0.313D+00 Coeff-Com: 0.498D+00 Coeff: -0.402D-04-0.306D-02 0.143D-01 0.586D-01 0.119D+00 0.313D+00 Coeff: 0.498D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=2.21D-04 DE=-3.03D-06 OVMax= 5.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.04D-07 CP: 1.00D+00 1.08D+00 6.87D-01 6.24D-01 6.14D-01 CP: 8.09D-01 7.55D-01 E= -5072.88044994324 Delta-E= -0.000000694919 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88044994324 IErMin= 8 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 4.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.843D-03-0.109D-01-0.742D-02 0.564D-02 0.361D-01 0.139D+00 Coeff-Com: 0.393D+00 0.444D+00 Coeff: 0.843D-03-0.109D-01-0.742D-02 0.564D-02 0.361D-01 0.139D+00 Coeff: 0.393D+00 0.444D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=1.61D-04 DE=-6.95D-07 OVMax= 2.89D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.51D-07 CP: 1.00D+00 1.08D+00 6.88D-01 6.39D-01 6.23D-01 CP: 8.48D-01 1.03D+00 8.99D-01 E= -5072.88045036139 Delta-E= -0.000000418153 Rises=F Damp=F DIIS: error= 8.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88045036139 IErMin= 9 ErrMin= 8.24D-06 ErrMax= 8.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-03-0.558D-02-0.111D-01-0.226D-01-0.315D-01-0.537D-01 Coeff-Com: 0.199D-01 0.265D+00 0.839D+00 Coeff: 0.553D-03-0.558D-02-0.111D-01-0.226D-01-0.315D-01-0.537D-01 Coeff: 0.199D-01 0.265D+00 0.839D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=2.42D-04 DE=-4.18D-07 OVMax= 3.86D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.08D+00 6.90D-01 6.46D-01 6.49D-01 CP: 9.27D-01 1.24D+00 1.38D+00 1.31D+00 E= -5072.88045063450 Delta-E= -0.000000273107 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88045063450 IErMin=10 ErrMin= 5.19D-06 ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 3.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-04 0.267D-02-0.487D-02-0.248D-01-0.544D-01-0.147D+00 Coeff-Com: -0.263D+00-0.689D-01 0.760D+00 0.801D+00 Coeff: -0.886D-04 0.267D-02-0.487D-02-0.248D-01-0.544D-01-0.147D+00 Coeff: -0.263D+00-0.689D-01 0.760D+00 0.801D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=2.80D-04 DE=-2.73D-07 OVMax= 4.30D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.08D+00 6.91D-01 6.52D-01 6.76D-01 CP: 1.02D+00 1.52D+00 1.82D+00 2.08D+00 9.33D-01 E= -5072.88045080660 Delta-E= -0.000000172102 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88045080660 IErMin=11 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.391D-02-0.435D-03-0.128D-01-0.338D-01-0.996D-01 Coeff-Com: -0.214D+00-0.132D+00 0.339D+00 0.630D+00 0.520D+00 Coeff: -0.241D-03 0.391D-02-0.435D-03-0.128D-01-0.338D-01-0.996D-01 Coeff: -0.214D+00-0.132D+00 0.339D+00 0.630D+00 0.520D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=1.14D-04 DE=-1.72D-07 OVMax= 1.71D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.84D-08 CP: 1.00D+00 1.08D+00 6.92D-01 6.55D-01 6.87D-01 CP: 1.05D+00 1.63D+00 2.02D+00 2.31D+00 1.29D+00 CP: 6.31D-01 E= -5072.88045083779 Delta-E= -0.000000031192 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88045083779 IErMin=12 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.216D-02 0.703D-03-0.366D-02-0.120D-01-0.375D-01 Coeff-Com: -0.919D-01-0.749D-01 0.691D-01 0.262D+00 0.365D+00 0.521D+00 Coeff: -0.149D-03 0.216D-02 0.703D-03-0.366D-02-0.120D-01-0.375D-01 Coeff: -0.919D-01-0.749D-01 0.691D-01 0.262D+00 0.365D+00 0.521D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.61D-05 DE=-3.12D-08 OVMax= 5.66D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.08D+00 6.92D-01 6.56D-01 6.89D-01 CP: 1.06D+00 1.65D+00 2.08D+00 2.40D+00 1.31D+00 CP: 8.28D-01 7.15D-01 E= -5072.88045084128 Delta-E= -0.000000003489 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88045084128 IErMin=13 ErrMin= 7.20D-07 ErrMax= 7.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-04 0.853D-03 0.567D-03-0.348D-03-0.259D-02-0.894D-02 Coeff-Com: -0.269D-01-0.300D-01-0.135D-01 0.740D-01 0.172D+00 0.386D+00 Coeff-Com: 0.448D+00 Coeff: -0.634D-04 0.853D-03 0.567D-03-0.348D-03-0.259D-02-0.894D-02 Coeff: -0.269D-01-0.300D-01-0.135D-01 0.740D-01 0.172D+00 0.386D+00 Coeff: 0.448D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=1.08D-05 DE=-3.49D-09 OVMax= 1.99D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.08D+00 6.92D-01 6.56D-01 6.89D-01 CP: 1.06D+00 1.66D+00 2.09D+00 2.42D+00 1.34D+00 CP: 8.38D-01 9.21D-01 7.13D-01 E= -5072.88045084272 Delta-E= -0.000000001441 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88045084272 IErMin=14 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 6.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-05-0.144D-03 0.166D-03 0.107D-02 0.233D-02 0.685D-02 Coeff-Com: 0.131D-01 0.434D-02-0.350D-01-0.389D-01-0.283D-02 0.100D+00 Coeff-Com: 0.345D+00 0.603D+00 Coeff: 0.574D-05-0.144D-03 0.166D-03 0.107D-02 0.233D-02 0.685D-02 Coeff: 0.131D-01 0.434D-02-0.350D-01-0.389D-01-0.283D-02 0.100D+00 Coeff: 0.345D+00 0.603D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=7.79D-06 DE=-1.44D-09 OVMax= 1.44D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.08D+00 6.92D-01 6.56D-01 6.90D-01 CP: 1.06D+00 1.66D+00 2.10D+00 2.43D+00 1.36D+00 CP: 8.79D-01 9.97D-01 1.03D+00 9.69D-01 E= -5072.88045084382 Delta-E= -0.000000001099 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88045084382 IErMin=15 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-04-0.377D-03-0.571D-04 0.904D-03 0.251D-02 0.791D-02 Coeff-Com: 0.182D-01 0.125D-01-0.211D-01-0.516D-01-0.568D-01-0.524D-01 Coeff-Com: 0.104D+00 0.421D+00 0.615D+00 Coeff: 0.243D-04-0.377D-03-0.571D-04 0.904D-03 0.251D-02 0.791D-02 Coeff: 0.182D-01 0.125D-01-0.211D-01-0.516D-01-0.568D-01-0.524D-01 Coeff: 0.104D+00 0.421D+00 0.615D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=4.86D-06 DE=-1.10D-09 OVMax= 9.22D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 1.00D+00 1.08D+00 6.92D-01 6.56D-01 6.90D-01 CP: 1.06D+00 1.67D+00 2.10D+00 2.44D+00 1.37D+00 CP: 9.03D-01 1.07D+00 1.17D+00 1.34D+00 1.12D+00 E= -5072.88045084383 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.88045084383 IErMin=16 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 5.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.145D-03-0.122D-03-0.509D-04 0.216D-03 0.913D-03 Coeff-Com: 0.340D-02 0.493D-02 0.664D-02-0.887D-02-0.319D-01-0.855D-01 Coeff-Com: -0.121D+00-0.690D-01 0.376D+00 0.925D+00 Coeff: 0.113D-04-0.145D-03-0.122D-03-0.509D-04 0.216D-03 0.913D-03 Coeff: 0.340D-02 0.493D-02 0.664D-02-0.887D-02-0.319D-01-0.855D-01 Coeff: -0.121D+00-0.690D-01 0.376D+00 0.925D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=5.38D-06 DE=-1.46D-11 OVMax= 1.12D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.18D-09 CP: 1.00D+00 1.08D+00 6.92D-01 6.56D-01 6.90D-01 CP: 1.06D+00 1.67D+00 2.10D+00 2.44D+00 1.37D+00 CP: 9.25D-01 1.15D+00 1.36D+00 1.64D+00 1.70D+00 CP: 1.28D+00 E= -5072.88045084359 Delta-E= 0.000000000240 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.88045084383 IErMin=17 ErrMin= 8.35D-08 ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-05 0.498D-04-0.613D-04-0.406D-03-0.854D-03-0.257D-02 Coeff-Com: -0.508D-02-0.150D-02 0.136D-01 0.148D-01-0.641D-04-0.413D-01 Coeff-Com: -0.136D+00-0.228D+00 0.200D-01 0.684D+00 0.684D+00 Coeff: -0.175D-05 0.498D-04-0.613D-04-0.406D-03-0.854D-03-0.257D-02 Coeff: -0.508D-02-0.150D-02 0.136D-01 0.148D-01-0.641D-04-0.413D-01 Coeff: -0.136D+00-0.228D+00 0.200D-01 0.684D+00 0.684D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=3.46D-06 DE= 2.40D-10 OVMax= 7.15D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.67D-09 CP: 1.00D+00 1.08D+00 6.92D-01 6.56D-01 6.90D-01 CP: 1.06D+00 1.67D+00 2.11D+00 2.44D+00 1.38D+00 CP: 9.38D-01 1.20D+00 1.46D+00 1.86D+00 2.03D+00 CP: 1.73D+00 1.00D+00 E= -5072.88045084438 Delta-E= -0.000000000786 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88045084438 IErMin=18 ErrMin= 2.66D-08 ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 7.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-05 0.669D-04-0.695D-05-0.237D-03-0.572D-03-0.182D-02 Coeff-Com: -0.398D-02-0.222D-02 0.662D-02 0.112D-01 0.839D-02-0.241D-02 Coeff-Com: -0.514D-01-0.123D+00-0.833D-01 0.180D+00 0.424D+00 0.638D+00 Coeff: -0.388D-05 0.669D-04-0.695D-05-0.237D-03-0.572D-03-0.182D-02 Coeff: -0.398D-02-0.222D-02 0.662D-02 0.112D-01 0.839D-02-0.241D-02 Coeff: -0.514D-01-0.123D+00-0.833D-01 0.180D+00 0.424D+00 0.638D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=1.26D-06 DE=-7.86D-10 OVMax= 2.49D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.16D-09 CP: 1.00D+00 1.08D+00 6.92D-01 6.56D-01 6.90D-01 CP: 1.06D+00 1.67D+00 2.11D+00 2.44D+00 1.38D+00 CP: 9.41D-01 1.21D+00 1.50D+00 1.93D+00 2.16D+00 CP: 1.87D+00 1.15D+00 8.54D-01 E= -5072.88045084363 Delta-E= 0.000000000749 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -5072.88045084438 IErMin=19 ErrMin= 1.02D-08 ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-05 0.297D-04 0.604D-05-0.632D-04-0.188D-03-0.595D-03 Coeff-Com: -0.139D-02-0.984D-03 0.145D-02 0.385D-02 0.469D-02 0.571D-02 Coeff-Com: -0.591D-02-0.308D-01-0.504D-01-0.146D-01 0.124D+00 0.354D+00 Coeff-Com: 0.611D+00 Coeff: -0.192D-05 0.297D-04 0.604D-05-0.632D-04-0.188D-03-0.595D-03 Coeff: -0.139D-02-0.984D-03 0.145D-02 0.385D-02 0.469D-02 0.571D-02 Coeff: -0.591D-02-0.308D-01-0.504D-01-0.146D-01 0.124D+00 0.354D+00 Coeff: 0.611D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.08D-09 MaxDP=3.73D-07 DE= 7.49D-10 OVMax= 6.25D-07 SCF Done: E(RB3LYP) = -5072.88045084 A.U. after 19 cycles NFock= 19 Conv=0.11D-08 -V/T= 2.0158 KE= 4.994029074028D+03 PE=-4.950355403458D+04 EE= 2.067689178162D+04 Leave Link 502 at Tue Apr 1 17:43:12 2025, MaxMem= 4026531840 cpu: 7994.6 elap: 445.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 17:43:12 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75190 LenP2D= 218483. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 17:43:12 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 17:43:13 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 17:44:31 2025, MaxMem= 4026531840 cpu: 1417.1 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04728399D+01 5.54366929D-01-1.30365107D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000227643 0.000132867 -0.000229012 2 1 -0.000303569 0.000459727 0.000116365 3 6 -0.000167585 -0.000616629 -0.000233075 4 1 -0.000114104 0.000170414 0.000139195 5 6 0.000183271 0.000937792 -0.000732297 6 1 0.000233966 0.000130492 0.000158004 7 1 0.000171914 0.000124419 0.000108396 8 6 -0.000368167 0.000225703 -0.000162297 9 1 0.000103914 0.000010254 0.000010307 10 1 0.000001068 -0.000210640 0.000101372 11 16 0.000038480 -0.000628191 -0.000028870 12 6 0.000022666 0.000120192 0.000036521 13 1 -0.000035627 -0.000135098 -0.000095525 14 1 0.000077806 0.000053012 0.000001339 15 1 -0.000020335 0.000028270 -0.000036255 16 6 0.000339953 -0.001326146 -0.000950255 17 8 -0.000288638 0.000398786 0.000474623 18 7 0.000830630 -0.000009531 0.000227172 19 1 -0.000116397 -0.000144966 -0.000134472 20 6 0.000143078 -0.000122165 -0.000335097 21 1 -0.000036658 -0.000022656 0.000039617 22 6 -0.000618085 -0.000372549 0.000383116 23 1 -0.000168629 0.000186052 -0.000249695 24 1 0.000146923 -0.000082812 0.000094242 25 16 0.000799722 0.000343437 -0.000524842 26 6 -0.000990091 0.000298700 0.000485857 27 8 0.000371055 0.000079045 -0.000099107 28 7 -0.000029719 -0.000145608 0.000595785 29 1 -0.000209252 0.000005699 -0.000212855 30 6 -0.000196551 0.000269034 0.000158621 31 1 0.000113230 -0.000006065 -0.000026069 32 6 -0.000276141 -0.000199630 0.000133306 33 1 0.000043449 0.000075108 -0.000092207 34 1 -0.000032283 -0.000008726 -0.000070674 35 16 0.000235553 0.000217089 0.000063635 36 6 0.000402792 0.000012161 0.000462357 37 8 0.000335591 -0.000068327 -0.001046615 38 7 0.000589844 0.000301773 -0.000211562 39 1 -0.000279168 0.000054124 0.000039403 40 6 0.000454036 -0.000480827 0.000307873 41 1 0.000105117 0.000176802 0.000108556 42 6 -0.000166759 -0.000048862 -0.000128308 43 1 -0.000011588 0.000092320 0.000048068 44 1 0.000037406 0.000003001 -0.000075234 45 6 0.000256705 -0.000160011 0.000349263 46 7 0.000056262 0.000089219 0.000038558 47 1 -0.000008707 -0.000025532 0.000003725 48 6 -0.000093278 -0.000154277 -0.000187067 49 1 0.000015347 0.000023899 0.000049771 50 7 -0.000109670 0.000326131 0.000087834 51 6 -0.000118648 -0.000046254 -0.000158240 52 1 0.000057659 -0.000008172 0.000038196 53 6 -0.001549890 0.001076337 -0.000132119 54 8 0.000414151 -0.000319302 0.000001517 55 26 0.000163409 0.000205021 -0.000189505 56 6 -0.000098229 0.000105855 -0.000493671 57 6 0.000090888 -0.000290861 -0.000137805 58 6 -0.000216869 0.000021271 0.000005706 59 6 0.000032851 -0.000034671 -0.000009902 60 7 -0.000471055 -0.000287313 0.000009263 61 6 -0.000059612 0.000224279 0.000562169 62 6 0.000365651 -0.000297942 -0.000323503 63 6 -0.001632428 -0.000533950 0.000433571 64 6 0.001232612 0.000084880 0.000316692 65 6 0.003398014 -0.000789959 0.001578666 66 6 -0.000439391 0.000018604 -0.000304989 67 6 -0.000116567 0.000364250 0.000471711 68 6 0.000663140 -0.000062697 -0.001205403 69 8 -0.000282091 -0.000127632 0.000633492 70 8 0.000030373 0.000037672 0.000378803 71 7 -0.000284115 0.000362640 0.000283686 72 6 -0.000088916 0.000337105 -0.000415237 73 6 -0.000166743 -0.000404091 0.000065994 74 6 0.000329969 0.000765338 0.000039762 75 6 0.000429966 -0.000566958 -0.000264764 76 6 0.000073863 0.000062453 -0.000076374 77 6 -0.000552253 -0.000703200 0.000491344 78 6 -0.000032257 0.000172908 -0.000153928 79 7 0.000065015 -0.000208671 0.000183416 80 6 0.000338844 0.000267530 0.000102246 81 6 -0.000207038 -0.000095558 0.000078346 82 6 0.000173810 -0.000052928 0.000241740 83 6 -0.000138429 0.000112976 -0.000514419 84 6 0.000031866 0.000079321 -0.000295414 85 6 -0.000125645 -0.000251192 -0.000048424 86 6 0.000043787 0.000192975 0.000003330 87 7 -0.000326738 -0.000471488 -0.000116283 88 6 0.000156720 -0.000039729 0.000371794 89 6 -0.000174408 0.000199219 -0.000039025 90 6 0.000154111 0.000008240 -0.000175192 91 6 0.000057119 0.000573902 -0.000045008 92 6 0.000054111 0.000015368 0.000108198 93 6 -0.000034889 -0.000238949 0.000212377 94 6 -0.000484132 0.000739304 0.000288974 95 6 0.001784512 -0.000856291 0.000196813 96 8 -0.000470713 0.000333619 -0.000142567 97 8 -0.000912487 -0.000084544 0.000151785 98 1 -0.000017012 -0.000006493 0.000012197 99 1 0.000003979 0.000003091 0.000007253 100 1 -0.000010756 0.000007716 0.000001683 101 1 0.000044076 -0.000097726 0.000077261 102 1 -0.000057409 0.000006490 0.000115786 103 1 -0.000027846 0.000051763 0.000008351 104 1 0.000003902 0.000012435 0.000002223 105 1 0.000023728 -0.000006455 -0.000017022 106 1 0.000010222 -0.000001015 0.000002330 107 1 -0.001715940 0.001281904 -0.001284999 108 1 -0.001890209 0.000018487 -0.000160434 109 1 0.000078601 0.000508464 0.000060156 110 1 0.000188503 -0.000140915 -0.000393951 111 1 0.000004695 0.000054112 -0.000067300 112 1 -0.000002018 -0.000053741 0.000060191 113 1 0.000003164 -0.000029672 0.000012756 114 1 -0.000021086 0.000001133 0.000005931 115 1 -0.000022987 0.000049240 0.000063099 116 1 0.000025835 0.000004646 0.000010519 117 1 0.000017203 -0.000006430 0.000009471 118 1 0.000315945 0.000007473 -0.000018947 119 1 -0.000053328 0.000016739 -0.000022065 120 1 0.000076487 -0.000054603 0.000085343 121 1 -0.000001339 0.000115716 -0.000037436 122 1 0.000038896 0.000027685 0.000423767 123 1 -0.000037093 -0.000139334 -0.000084834 124 1 -0.000065354 0.000031003 0.000034260 125 1 0.000042773 -0.000002267 0.000062355 126 1 0.000140577 -0.000523284 -0.000423793 127 1 -0.000028244 -0.000064956 -0.000101245 128 1 -0.000023919 -0.000069317 0.000016196 129 1 -0.000053552 -0.000045174 -0.000037471 130 6 -0.000742012 -0.001151305 -0.000623901 131 8 0.000341616 0.000231508 0.000308391 132 6 -0.000221508 -0.000179432 -0.000195054 133 1 0.000576077 0.000169872 0.000395477 134 1 0.000088696 0.000187015 0.000248268 135 1 -0.000047618 -0.000371863 0.000114159 136 7 0.000687547 0.000651553 0.000876027 137 1 -0.000107795 0.000122213 -0.000127148 138 1 0.000148008 0.000161690 -0.000072743 139 6 -0.001303229 0.000120496 0.000207376 140 8 0.000430587 -0.000143088 -0.000013522 141 6 0.000034289 0.000034999 -0.000081022 142 1 0.000178163 0.000041475 0.000006476 143 1 0.000058506 -0.000018357 0.000010197 144 1 0.000092194 -0.000004752 0.000002058 145 7 0.000303733 0.000039131 0.000177738 146 1 -0.000105411 -0.000156336 -0.000427015 147 1 0.000100597 0.000053299 0.000074362 148 6 0.001518499 -0.001096221 -0.001735859 149 8 -0.001127514 0.000395288 0.000684723 150 6 0.000135521 0.000733133 -0.000212759 151 1 -0.000301437 -0.000193523 -0.000088248 152 1 0.000205882 -0.000119606 0.000315419 153 1 -0.000104818 0.000280268 0.000136286 154 7 -0.000520179 -0.000676663 0.000739884 155 1 0.000211088 0.000134048 -0.000156931 156 1 0.000079991 -0.000166550 0.000046417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398014 RMS 0.000423202 Leave Link 716 at Tue Apr 1 17:44:31 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002891027 RMS 0.000342183 Search for a local minimum. Step number 44 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34218D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 38 40 44 DE= -1.83D-05 DEPred=-1.42D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-01 DXNew= 2.2627D+00 2.7665D+00 Trust test= 1.29D+00 RLast= 9.22D-01 DXMaxT set to 2.26D+00 ITU= 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 ITU= 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00083 0.00153 0.00231 0.00242 Eigenvalues --- 0.00254 0.00259 0.00268 0.00285 0.00317 Eigenvalues --- 0.00318 0.00338 0.00358 0.00395 0.00423 Eigenvalues --- 0.00449 0.00513 0.00541 0.00570 0.00630 Eigenvalues --- 0.00686 0.00723 0.00761 0.00771 0.00782 Eigenvalues --- 0.00789 0.00891 0.00923 0.00967 0.00993 Eigenvalues --- 0.01037 0.01081 0.01099 0.01129 0.01178 Eigenvalues --- 0.01235 0.01304 0.01332 0.01345 0.01368 Eigenvalues --- 0.01397 0.01417 0.01423 0.01453 0.01479 Eigenvalues --- 0.01495 0.01520 0.01557 0.01574 0.01588 Eigenvalues --- 0.01611 0.01617 0.01635 0.01670 0.01693 Eigenvalues --- 0.01728 0.01795 0.01850 0.01859 0.01919 Eigenvalues --- 0.01935 0.01945 0.01958 0.01963 0.01981 Eigenvalues --- 0.02009 0.02023 0.02045 0.02067 0.02089 Eigenvalues --- 0.02110 0.02132 0.02145 0.02158 0.02183 Eigenvalues --- 0.02207 0.02248 0.02263 0.02308 0.02330 Eigenvalues --- 0.02353 0.02445 0.02475 0.02495 0.02617 Eigenvalues --- 0.02675 0.02843 0.02944 0.03067 0.03248 Eigenvalues --- 0.03319 0.03412 0.03497 0.03657 0.03673 Eigenvalues --- 0.03900 0.03951 0.04161 0.04236 0.04261 Eigenvalues --- 0.04332 0.04476 0.04526 0.04633 0.04713 Eigenvalues --- 0.04762 0.04821 0.04902 0.04995 0.05043 Eigenvalues --- 0.05105 0.05150 0.05168 0.05336 0.05352 Eigenvalues --- 0.05355 0.05371 0.05422 0.05489 0.05550 Eigenvalues --- 0.05642 0.05671 0.05673 0.05682 0.05796 Eigenvalues --- 0.05822 0.05904 0.05950 0.06158 0.06246 Eigenvalues --- 0.06375 0.06544 0.06631 0.06713 0.06842 Eigenvalues --- 0.06900 0.06956 0.06998 0.07008 0.07044 Eigenvalues --- 0.07068 0.07079 0.07098 0.07179 0.07184 Eigenvalues --- 0.07199 0.07212 0.07347 0.07367 0.07467 Eigenvalues --- 0.07474 0.07522 0.07882 0.07964 0.08054 Eigenvalues --- 0.08609 0.08875 0.09036 0.09126 0.09516 Eigenvalues --- 0.09604 0.09783 0.09791 0.09860 0.09955 Eigenvalues --- 0.10202 0.10770 0.11206 0.11562 0.11645 Eigenvalues --- 0.11845 0.12198 0.12564 0.12900 0.13086 Eigenvalues --- 0.13149 0.13344 0.13385 0.13477 0.13573 Eigenvalues --- 0.13630 0.14115 0.14379 0.14661 0.15273 Eigenvalues --- 0.15293 0.15470 0.15747 0.15815 0.15863 Eigenvalues --- 0.15916 0.15940 0.15962 0.15982 0.15988 Eigenvalues --- 0.15991 0.15993 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16006 0.16007 0.16010 0.16014 Eigenvalues --- 0.16019 0.16039 0.16054 0.16056 0.16078 Eigenvalues --- 0.16120 0.16175 0.16190 0.16305 0.16392 Eigenvalues --- 0.16434 0.16730 0.16984 0.17309 0.17494 Eigenvalues --- 0.17568 0.17963 0.18025 0.18403 0.18740 Eigenvalues --- 0.19001 0.19069 0.19358 0.19409 0.19904 Eigenvalues --- 0.19953 0.20019 0.20375 0.20646 0.21159 Eigenvalues --- 0.21385 0.21647 0.22232 0.22450 0.22483 Eigenvalues --- 0.22587 0.22778 0.22877 0.22956 0.23028 Eigenvalues --- 0.23349 0.23559 0.23664 0.23708 0.23760 Eigenvalues --- 0.23819 0.23854 0.24035 0.24215 0.24235 Eigenvalues --- 0.24294 0.24357 0.24613 0.24731 0.24808 Eigenvalues --- 0.24824 0.24850 0.24897 0.24920 0.24926 Eigenvalues --- 0.24936 0.24955 0.24963 0.24967 0.24974 Eigenvalues --- 0.24983 0.24989 0.24993 0.25013 0.25022 Eigenvalues --- 0.25036 0.25097 0.25315 0.25351 0.25913 Eigenvalues --- 0.26537 0.26644 0.26882 0.27198 0.27449 Eigenvalues --- 0.27871 0.28046 0.28167 0.28329 0.28362 Eigenvalues --- 0.28535 0.28625 0.28720 0.28867 0.29179 Eigenvalues --- 0.29558 0.29645 0.30174 0.30454 0.30613 Eigenvalues --- 0.30668 0.30953 0.31303 0.31522 0.31766 Eigenvalues --- 0.31978 0.32205 0.32386 0.32441 0.32482 Eigenvalues --- 0.32555 0.32697 0.32773 0.33423 0.33705 Eigenvalues --- 0.33845 0.33867 0.33891 0.33909 0.33921 Eigenvalues --- 0.33930 0.33946 0.33959 0.33967 0.33973 Eigenvalues --- 0.33977 0.33983 0.34023 0.34115 0.34142 Eigenvalues --- 0.34170 0.34172 0.34201 0.34211 0.34226 Eigenvalues --- 0.34241 0.34254 0.34265 0.34275 0.34303 Eigenvalues --- 0.34313 0.34332 0.34334 0.34347 0.34359 Eigenvalues --- 0.34368 0.34372 0.34376 0.34402 0.34413 Eigenvalues --- 0.34417 0.34426 0.34430 0.34443 0.34452 Eigenvalues --- 0.34456 0.34521 0.34530 0.34555 0.34567 Eigenvalues --- 0.34593 0.34614 0.34642 0.34647 0.34671 Eigenvalues --- 0.34691 0.34705 0.34739 0.34869 0.34990 Eigenvalues --- 0.35103 0.35396 0.35556 0.35586 0.35632 Eigenvalues --- 0.36099 0.36163 0.36246 0.36322 0.36753 Eigenvalues --- 0.37317 0.37482 0.37591 0.37816 0.38493 Eigenvalues --- 0.38844 0.38979 0.39407 0.39803 0.41131 Eigenvalues --- 0.41277 0.41720 0.42202 0.43287 0.43612 Eigenvalues --- 0.44120 0.44554 0.44884 0.45188 0.45255 Eigenvalues --- 0.45370 0.45506 0.45702 0.45946 0.45998 Eigenvalues --- 0.46038 0.46068 0.46194 0.46914 0.47651 Eigenvalues --- 0.48327 0.48511 0.48528 0.48897 0.49026 Eigenvalues --- 0.49262 0.49492 0.49964 0.51200 0.51351 Eigenvalues --- 0.51896 0.52063 0.52439 0.52670 0.53073 Eigenvalues --- 0.53779 0.54487 0.56970 0.58548 0.66086 Eigenvalues --- 0.69816 0.71304 0.76001 0.82473 0.82691 Eigenvalues --- 0.84788 0.88199 0.89705 0.90931 0.91162 Eigenvalues --- 0.91547 0.92245 0.93016 1.35200 1.51713 Eigenvalues --- 4.80607 26.46444 RFO step: Lambda=-3.13717941D-04 EMin= 1.03572592D-05 Quartic linear search produced a step of -0.43081. Iteration 1 RMS(Cart)= 0.04965897 RMS(Int)= 0.00158219 Iteration 2 RMS(Cart)= 0.00197614 RMS(Int)= 0.00006358 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00006342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006342 ITry= 1 IFail=0 DXMaxC= 5.23D-01 DCOld= 1.00D+10 DXMaxT= 2.26D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98403 -0.00042 -0.00040 -0.00384 -0.00424 1.97979 R2 2.74416 0.00021 0.00032 0.00317 0.00350 2.74766 R3 2.58255 0.00080 0.00119 0.00609 0.00728 2.58982 R4 2.06993 0.00021 0.00040 0.00191 0.00231 2.07224 R5 2.91308 0.00069 0.00135 0.00497 0.00632 2.91941 R6 2.92070 -0.00080 -0.00148 -0.00266 -0.00413 2.91656 R7 2.07496 -0.00017 -0.00028 -0.00104 -0.00132 2.07364 R8 2.06996 -0.00005 -0.00015 -0.00130 -0.00145 2.06851 R9 2.89316 -0.00054 -0.00073 -0.00074 -0.00147 2.89169 R10 2.06166 0.00006 0.00011 0.00089 0.00100 2.06266 R11 2.06682 -0.00015 -0.00009 -0.00040 -0.00049 2.06633 R12 3.48866 -0.00003 -0.00109 -0.00394 -0.00503 3.48362 R13 3.44815 0.00007 0.00028 0.00072 0.00100 3.44915 R14 4.70575 -0.00022 -0.00027 0.00537 0.00510 4.71086 R15 2.06559 0.00007 0.00008 0.00014 0.00022 2.06582 R16 2.06326 0.00005 0.00001 0.00019 0.00020 2.06347 R17 2.06687 0.00003 0.00008 0.00024 0.00032 2.06719 R18 2.31998 0.00053 0.00072 0.00381 0.00452 2.32451 R19 2.58103 -0.00127 -0.00167 -0.00986 -0.01153 2.56951 R20 1.91819 0.00017 0.00049 0.00266 0.00315 1.92134 R21 2.76495 -0.00017 0.00031 0.00385 0.00416 2.76910 R22 2.59909 0.00012 0.00021 0.00346 0.00366 2.60276 R23 2.06865 0.00005 0.00009 0.00078 0.00087 2.06952 R24 2.91554 0.00012 0.00025 -0.00008 0.00017 2.91571 R25 2.90695 -0.00010 -0.00027 -0.00223 -0.00250 2.90445 R26 2.06963 -0.00008 -0.00011 -0.00055 -0.00065 2.06898 R27 2.06715 0.00009 0.00004 -0.00028 -0.00023 2.06691 R28 3.46407 -0.00013 -0.00074 -0.00168 -0.00242 3.46165 R29 3.58885 0.00024 0.00354 0.01815 0.02169 3.61054 R30 2.33271 -0.00024 -0.00027 -0.00179 -0.00205 2.33066 R31 2.54599 0.00030 0.00092 0.00423 0.00515 2.55114 R32 1.91208 0.00026 0.00006 -0.00053 -0.00047 1.91161 R33 2.74350 0.00021 -0.00005 -0.00315 -0.00320 2.74030 R34 2.58433 0.00029 0.00038 0.00312 0.00350 2.58783 R35 2.07110 -0.00000 -0.00012 -0.00020 -0.00033 2.07077 R36 2.90999 0.00024 -0.00006 0.00372 0.00367 2.91366 R37 2.90837 0.00000 0.00064 0.00110 0.00172 2.91009 R38 2.06795 0.00003 0.00008 0.00108 0.00116 2.06912 R39 2.06561 -0.00005 0.00002 -0.00044 -0.00042 2.06518 R40 3.48231 -0.00009 -0.00088 -0.00287 -0.00376 3.47855 R41 3.57436 0.00024 0.00024 0.00030 0.00056 3.57492 R42 2.33843 -0.00046 -0.00022 0.00134 0.00112 2.33955 R43 2.56116 -0.00096 -0.00028 -0.00272 -0.00299 2.55816 R44 1.93138 0.00017 0.00021 0.00028 0.00049 1.93186 R45 2.75895 -0.00107 -0.00046 -0.00056 -0.00105 2.75791 R46 2.06842 -0.00001 -0.00013 -0.00020 -0.00033 2.06809 R47 2.91353 -0.00012 -0.00025 -0.00061 -0.00087 2.91266 R48 2.92315 -0.00091 -0.00105 -0.00232 -0.00337 2.91978 R49 2.06178 0.00003 0.00015 0.00026 0.00041 2.06219 R50 2.07551 0.00006 0.00012 0.00046 0.00058 2.07609 R51 2.82718 -0.00000 0.00000 -0.00031 -0.00033 2.82685 R52 2.62449 -0.00005 -0.00027 -0.00177 -0.00206 2.62243 R53 2.59414 0.00013 0.00020 0.00101 0.00122 2.59536 R54 1.90667 0.00000 0.00001 0.00007 0.00008 1.90675 R55 2.57132 0.00014 0.00029 0.00131 0.00159 2.57291 R56 2.04010 -0.00002 -0.00004 -0.00023 -0.00026 2.03984 R57 2.49386 0.00008 0.00009 0.00077 0.00088 2.49474 R58 2.60658 -0.00011 -0.00027 -0.00157 -0.00186 2.60473 R59 3.85196 0.00003 0.00002 -0.00109 -0.00107 3.85090 R60 2.03896 -0.00005 -0.00004 -0.00021 -0.00025 2.03871 R61 2.33200 -0.00009 0.00005 0.00048 0.00053 2.33252 R62 2.56779 0.00029 -0.00007 -0.00313 -0.00320 2.56459 R63 3.82124 -0.00060 -0.00134 0.00083 -0.00052 3.82072 R64 3.85779 0.00014 0.00092 0.00259 0.00347 3.86126 R65 3.85273 0.00002 -0.00004 0.00151 0.00146 3.85420 R66 3.81098 0.00015 0.00027 -0.00120 -0.00095 3.81003 R67 2.63999 -0.00031 -0.00051 -0.00038 -0.00088 2.63911 R68 2.63274 0.00027 0.00023 -0.00043 -0.00019 2.63255 R69 2.06187 0.00003 -0.00026 -0.00074 -0.00100 2.06086 R70 2.62070 -0.00001 0.00013 -0.00020 -0.00004 2.62066 R71 2.64482 0.00045 0.00021 0.00069 0.00091 2.64573 R72 2.04841 0.00052 0.00036 0.00108 0.00144 2.04985 R73 2.63980 0.00010 0.00038 0.00141 0.00182 2.64162 R74 2.63657 -0.00012 0.00011 0.00166 0.00179 2.63836 R75 2.05097 -0.00003 -0.00001 0.00010 0.00009 2.05106 R76 2.64405 -0.00008 0.00010 0.00070 0.00082 2.64487 R77 2.62355 -0.00003 -0.00002 -0.00041 -0.00041 2.62314 R78 2.05001 0.00005 0.00006 0.00014 0.00019 2.05020 R79 2.58968 -0.00011 0.00007 0.00023 0.00031 2.58999 R80 2.59947 -0.00075 -0.00060 -0.00119 -0.00178 2.59770 R81 2.76455 0.00044 0.00039 -0.00593 -0.00554 2.75901 R82 2.58655 0.00017 -0.00015 0.00215 0.00199 2.58854 R83 2.84342 -0.00011 -0.00066 0.00050 -0.00016 2.84326 R84 2.76216 -0.00113 -0.00068 -0.00170 -0.00239 2.75977 R85 2.83934 -0.00053 -0.00055 0.00248 0.00193 2.84127 R86 2.07385 -0.00024 -0.00014 0.00619 0.00605 2.07990 R87 2.06886 0.00077 0.00122 -0.00197 -0.00075 2.06811 R88 2.08193 0.00001 -0.00232 0.00445 0.00214 2.08407 R89 2.92683 -0.00058 -0.00031 -0.00262 -0.00293 2.92390 R90 2.06949 -0.00034 -0.00014 -0.00049 -0.00063 2.06886 R91 2.07254 -0.00005 -0.00002 0.00071 0.00069 2.07322 R92 2.93376 -0.00009 0.00065 0.00451 0.00517 2.93892 R93 2.07599 0.00003 -0.00003 -0.00027 -0.00030 2.07569 R94 2.06826 0.00001 -0.00014 -0.00074 -0.00089 2.06738 R95 2.36747 -0.00068 -0.00058 0.00271 0.00212 2.36959 R96 2.41467 0.00004 -0.00034 -0.00639 -0.00673 2.40794 R97 2.58826 0.00042 0.00047 0.00207 0.00252 2.59078 R98 2.59174 -0.00054 -0.00065 -0.00330 -0.00396 2.58778 R99 2.73313 0.00008 -0.00045 -0.00144 -0.00189 2.73124 R100 2.60876 0.00038 0.00039 0.00166 0.00207 2.61083 R101 2.83907 0.00010 0.00012 0.00085 0.00097 2.84004 R102 2.75663 -0.00025 0.00023 0.00146 0.00170 2.75832 R103 2.82894 -0.00033 -0.00097 -0.00314 -0.00411 2.82484 R104 2.07093 -0.00000 -0.00004 0.00014 0.00010 2.07103 R105 2.07824 -0.00001 -0.00002 -0.00007 -0.00010 2.07815 R106 2.06692 -0.00000 0.00001 -0.00058 -0.00057 2.06635 R107 2.90145 0.00006 -0.00029 -0.00202 -0.00231 2.89914 R108 2.06443 -0.00004 -0.00007 -0.00011 -0.00018 2.06424 R109 2.06655 -0.00008 -0.00011 -0.00034 -0.00045 2.06610 R110 2.06996 -0.00002 0.00001 0.00001 0.00002 2.06998 R111 2.07294 -0.00001 -0.00007 -0.00029 -0.00037 2.07257 R112 2.59711 -0.00003 0.00013 0.00039 0.00052 2.59763 R113 2.58137 -0.00024 -0.00021 -0.00137 -0.00160 2.57977 R114 2.73617 -0.00008 0.00005 -0.00082 -0.00075 2.73542 R115 2.60575 -0.00003 0.00014 0.00118 0.00133 2.60708 R116 2.83964 0.00005 0.00008 0.00060 0.00068 2.84032 R117 2.75687 0.00009 0.00014 0.00036 0.00052 2.75739 R118 2.83112 0.00003 0.00021 0.00045 0.00066 2.83179 R119 2.07664 -0.00006 -0.00009 0.00013 0.00005 2.07669 R120 2.07825 -0.00000 -0.00004 -0.00023 -0.00027 2.07799 R121 2.06640 0.00003 0.00003 0.00090 0.00093 2.06733 R122 2.90282 0.00003 0.00011 0.00095 0.00106 2.90388 R123 2.06187 0.00006 0.00007 -0.00016 -0.00009 2.06178 R124 2.06656 -0.00008 -0.00008 -0.00030 -0.00039 2.06617 R125 2.07001 0.00002 0.00004 0.00005 0.00008 2.07009 R126 2.07261 0.00001 0.00001 0.00002 0.00003 2.07264 R127 2.58740 0.00028 0.00029 0.00146 0.00172 2.58913 R128 2.59051 -0.00019 -0.00037 -0.00100 -0.00138 2.58913 R129 2.75758 -0.00037 -0.00031 -0.00127 -0.00159 2.75599 R130 2.58354 0.00011 0.00015 -0.00010 0.00008 2.58361 R131 2.83410 0.00012 0.00017 0.00059 0.00076 2.83486 R132 2.77298 0.00045 0.00027 0.00127 0.00156 2.77453 R133 2.83587 0.00026 0.00010 -0.00069 -0.00059 2.83528 R134 2.07816 -0.00001 -0.00004 -0.00024 -0.00028 2.07789 R135 2.07708 -0.00000 0.00003 0.00017 0.00020 2.07728 R136 2.06764 -0.00001 -0.00002 0.00002 0.00000 2.06764 R137 2.93310 -0.00011 -0.00032 -0.00063 -0.00095 2.93215 R138 2.07511 0.00004 0.00019 0.00123 0.00142 2.07653 R139 2.07533 -0.00003 -0.00006 -0.00054 -0.00059 2.07474 R140 2.97087 0.00041 0.00142 0.00712 0.00853 2.97940 R141 2.07472 -0.00030 -0.00036 -0.00307 -0.00343 2.07129 R142 2.07336 0.00004 -0.00012 -0.00001 -0.00012 2.07324 R143 2.36622 0.00002 0.00031 0.00284 0.00315 2.36937 R144 2.39370 -0.00088 -0.00110 -0.00633 -0.00743 2.38627 R145 2.33310 0.00009 0.00005 -0.00002 0.00003 2.33314 R146 2.87320 0.00038 -0.00048 -0.00309 -0.00357 2.86963 R147 2.07116 -0.00029 -0.00063 -0.00342 -0.00405 2.06711 R148 2.06889 -0.00026 -0.00008 0.00041 0.00033 2.06922 R149 2.07832 -0.00000 0.00040 0.00340 0.00380 2.08211 R150 1.91096 -0.00017 0.00001 -0.00064 -0.00063 1.91033 R151 1.90747 -0.00017 -0.00013 -0.00080 -0.00093 1.90654 R152 2.31225 -0.00008 -0.00003 -0.00076 -0.00079 2.31146 R153 2.87828 0.00008 0.00007 -0.00007 0.00001 2.87829 R154 2.06294 0.00010 0.00050 -0.00042 0.00008 2.06302 R155 2.06943 0.00003 -0.00020 0.00008 -0.00011 2.06931 R156 2.07335 -0.00009 -0.00037 0.00040 0.00003 2.07338 R157 1.93442 -0.00033 -0.00024 -0.00043 -0.00066 1.93375 R158 1.90717 -0.00001 0.00002 -0.00015 -0.00013 1.90704 R159 2.32432 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0.00833 0.00752 0.04420 D390 -3.09581 0.00010 -0.00235 0.00504 0.00270 -3.09311 D391 -3.13853 0.00000 0.00113 0.00092 0.00205 -3.13648 D392 0.01216 0.00005 -0.00039 -0.00237 -0.00277 0.00939 D393 -0.07130 -0.00026 0.00292 -0.00527 -0.00233 -0.07363 D394 3.08855 -0.00011 0.00289 -0.00308 -0.00018 3.08837 D395 3.10437 -0.00021 0.00092 0.00214 0.00308 3.10745 D396 -0.01896 -0.00006 0.00090 0.00433 0.00523 -0.01373 D397 -3.13319 0.00003 -0.00178 -0.00376 -0.00555 -3.13873 D398 0.01895 0.00002 -0.00184 -0.00551 -0.00734 0.01161 D399 -0.00057 -0.00002 -0.00028 -0.00054 -0.00081 -0.00138 D400 -3.13162 -0.00003 -0.00034 -0.00229 -0.00260 -3.13422 D401 -0.01050 -0.00001 0.00078 0.00301 0.00379 -0.00671 D402 3.12242 0.00007 0.00519 0.02608 0.03140 -3.12936 D403 3.11998 -0.00001 0.00084 0.00486 0.00568 3.12566 D404 -0.03028 0.00007 0.00526 0.02793 0.03329 0.00302 D405 -1.00063 0.00001 0.00105 0.00668 0.00772 -0.99291 D406 1.09425 0.00000 0.00098 0.00667 0.00764 1.10190 D407 -3.10113 -0.00000 0.00121 0.00766 0.00886 -3.09227 D408 2.15387 -0.00000 0.00098 0.00453 0.00552 2.15940 D409 -2.03443 -0.00000 0.00091 0.00453 0.00545 -2.02898 D410 0.05337 -0.00001 0.00114 0.00551 0.00666 0.06004 D411 -3.10465 0.00020 -0.00111 -0.00256 -0.00369 -3.10835 D412 0.01888 0.00005 -0.00108 -0.00470 -0.00579 0.01309 D413 0.04515 0.00013 -0.00529 -0.02451 -0.02968 0.01547 D414 -3.11450 -0.00002 -0.00526 -0.02665 -0.03178 3.13690 D415 1.91428 -0.00009 0.00259 0.01758 0.02018 1.93446 D416 -2.30170 0.00002 0.00260 0.01646 0.01905 -2.28265 D417 -0.25702 -0.00001 0.00318 0.01996 0.02314 -0.23388 D418 -1.23751 -0.00001 0.00779 0.04479 0.05258 -1.18493 D419 0.82969 0.00010 0.00779 0.04367 0.05145 0.88114 D420 2.87437 0.00008 0.00837 0.04717 0.05554 2.92991 D421 1.94777 0.00039 0.00332 0.06650 0.06982 2.01760 D422 -2.21386 0.00014 0.00269 0.07554 0.07824 -2.13562 D423 -0.18218 0.00021 0.00403 0.08167 0.08570 -0.09648 D424 -0.16292 0.00016 0.00270 0.06568 0.06838 -0.09454 D425 1.95863 -0.00008 0.00207 0.07472 0.07680 2.03543 D426 -2.29287 -0.00002 0.00341 0.08085 0.08426 -2.20862 D427 -2.18063 0.00014 0.00240 0.06408 0.06648 -2.11415 D428 -0.05908 -0.00011 0.00176 0.07313 0.07490 0.01582 D429 1.97260 -0.00004 0.00311 0.07926 0.08236 2.05496 D430 3.04270 0.00038 0.00608 -0.02117 -0.01511 3.02759 D431 -0.10048 -0.00018 0.00142 -0.06095 -0.05954 -0.16002 D432 0.89391 0.00027 0.00575 -0.03463 -0.02888 0.86503 D433 -2.24927 -0.00029 0.00108 -0.07441 -0.07332 -2.32258 D434 -1.07872 0.00041 0.00573 -0.03434 -0.02861 -1.10734 D435 2.06128 -0.00015 0.00106 -0.07413 -0.07305 1.98824 D436 -2.43504 -0.00055 -0.01511 -0.06796 -0.08308 -2.51812 D437 -0.32534 -0.00018 -0.01219 -0.05715 -0.06934 -0.39468 D438 1.77543 -0.00021 -0.01313 -0.06403 -0.07718 1.69824 D439 0.66731 -0.00005 -0.01081 -0.05577 -0.06657 0.60073 D440 2.77701 0.00032 -0.00789 -0.04496 -0.05283 2.72418 D441 -1.40541 0.00029 -0.00883 -0.05184 -0.06068 -1.46609 D442 -2.67174 0.00032 0.04813 -0.08511 -0.03697 -2.70871 D443 -0.54186 0.00019 0.04757 -0.08653 -0.03894 -0.58080 D444 1.55480 0.00021 0.05021 -0.09125 -0.04104 1.51376 D445 0.47748 -0.00010 0.04279 -0.10008 -0.05730 0.42019 D446 2.60737 -0.00022 0.04223 -0.10149 -0.05926 2.54810 D447 -1.57917 -0.00020 0.04487 -0.10622 -0.06136 -1.64053 D448 -1.76833 -0.00002 0.06035 -0.17368 -0.11334 -1.88166 D449 0.34024 -0.00020 0.05810 -0.17617 -0.11807 0.22217 D450 2.46268 -0.00042 0.05474 -0.17572 -0.12098 2.34170 D451 1.33212 0.00065 0.06671 -0.15321 -0.08650 1.24562 D452 -2.84250 0.00047 0.06445 -0.15569 -0.09123 -2.93373 D453 -0.72006 0.00025 0.06109 -0.15524 -0.09415 -0.81421 Item Value Threshold Converged? Maximum Force 0.002891 0.002500 NO RMS Force 0.000342 0.001667 YES Maximum Displacement 0.523171 0.010000 NO RMS Displacement 0.049828 0.006667 NO Predicted change in Energy=-3.372151D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 17:44:32 2025, MaxMem= 4026531840 cpu: 7.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.730902 -1.738297 2.571581 2 1 0 16.381589 -2.063337 1.817560 3 6 0 15.054726 -0.462386 2.401454 4 1 0 15.102799 0.111864 3.334415 5 6 0 15.694080 0.337135 1.244449 6 1 0 15.827175 -0.346872 0.396784 7 1 0 14.995208 1.122733 0.940178 8 6 0 17.076114 0.926342 1.534931 9 1 0 17.725807 0.176262 1.989548 10 1 0 17.553459 1.239642 0.602395 11 16 0 17.124362 2.364142 2.687636 12 6 0 16.151929 3.574342 1.727850 13 1 0 15.101416 3.274153 1.690988 14 1 0 16.243208 4.531513 2.245366 15 1 0 16.556474 3.678020 0.716794 16 6 0 13.546900 -0.605773 2.104941 17 8 0 12.765803 0.335593 2.234566 18 7 0 21.707256 10.731294 -0.113427 19 1 0 21.478193 10.630642 -1.098889 20 6 0 21.322091 9.570659 0.693920 21 1 0 20.337138 9.725403 1.146979 22 6 0 21.302958 8.314764 -0.202173 23 1 0 22.297528 8.168663 -0.635989 24 1 0 21.066045 7.431603 0.398006 25 16 0 20.114080 8.389803 -1.593766 26 6 0 22.282518 9.300140 1.862968 27 8 0 21.850876 8.745560 2.876491 28 7 0 21.131641 9.304445 6.053961 29 1 0 20.174706 9.167813 5.755799 30 6 0 21.665810 8.366393 7.022221 31 1 0 21.901030 8.892774 7.954090 32 6 0 20.666396 7.223700 7.291857 33 1 0 20.504575 6.644865 6.376632 34 1 0 21.096979 6.562788 8.048235 35 16 0 19.027456 7.855305 7.842652 36 6 0 23.004687 7.751422 6.574254 37 8 0 23.855933 7.424716 7.411736 38 7 0 23.156585 7.547360 5.244649 39 1 0 22.520701 7.990088 4.577764 40 6 0 24.398342 6.987281 4.720946 41 1 0 24.752309 6.267784 5.465733 42 6 0 24.202695 6.294106 3.358275 43 1 0 23.899413 7.041899 2.623646 44 1 0 25.186991 5.933501 3.029508 45 6 0 23.203355 5.181036 3.347203 46 7 0 23.501236 3.864002 3.667336 47 1 0 24.403197 3.499589 3.935236 48 6 0 22.367140 3.123211 3.530177 49 1 0 22.312968 2.059540 3.705832 50 7 0 21.361322 3.889864 3.151506 51 6 0 21.866098 5.167121 3.034481 52 1 0 21.237918 5.996683 2.749686 53 6 0 25.422876 8.140446 4.632543 54 8 0 25.671220 8.751226 3.589080 55 26 0 19.458514 3.223163 2.855725 56 6 0 20.392431 0.004743 3.579563 57 6 0 20.101172 2.656631 -0.445643 58 6 0 18.532882 6.456819 2.125450 59 6 0 18.847734 3.788457 6.158597 60 7 0 20.134014 1.650669 1.779251 61 6 0 20.383913 0.382523 2.235100 62 6 0 20.654704 -0.532175 1.129831 63 6 0 20.633361 0.231122 -0.007390 64 6 0 20.300550 1.588565 0.416148 65 6 0 20.847579 -0.265281 -1.410355 66 6 0 20.752921 -2.029211 1.243923 67 6 0 19.366554 -2.692836 1.421699 68 6 0 18.450469 -2.637574 0.166144 69 8 0 18.992974 -2.775007 -0.955976 70 8 0 17.201413 -2.508339 0.382512 71 7 0 19.323032 4.352519 1.158305 72 6 0 19.647708 3.937282 -0.107297 73 6 0 19.452838 5.003219 -1.063713 74 6 0 19.002114 6.093004 -0.343986 75 6 0 18.936647 5.661714 1.048946 76 6 0 19.715643 4.887649 -2.538922 77 6 0 18.630108 7.454458 -0.836527 78 6 0 17.520896 7.483941 -1.895975 79 7 0 18.757074 4.805674 3.934341 80 6 0 18.461744 6.062698 3.462939 81 6 0 18.080136 6.939821 4.549375 82 6 0 18.146386 6.181589 5.700030 83 6 0 18.588631 4.853450 5.288222 84 6 0 17.737644 8.393084 4.376637 85 6 0 17.850997 6.562699 7.118851 86 6 0 16.430802 7.097784 7.359844 87 7 0 19.601194 2.118554 4.536337 88 6 0 19.325816 2.531866 5.813262 89 6 0 19.608954 1.470198 6.772247 90 6 0 20.061507 0.398927 6.053372 91 6 0 20.038664 0.825022 4.648526 92 6 0 19.409498 1.586161 8.254539 93 6 0 20.483530 -0.960503 6.527660 94 6 0 19.528236 -2.114834 6.124572 95 6 0 20.164206 -3.180233 5.151824 96 8 0 19.436834 -4.177152 4.930158 97 8 0 21.295292 -2.902888 4.663680 98 1 0 19.970538 2.429363 8.682671 99 1 0 18.352461 1.741296 8.513296 100 1 0 19.738982 0.676440 8.765427 101 1 0 18.498496 8.904462 3.770616 102 1 0 16.775383 8.534666 3.863627 103 1 0 17.675081 8.911150 5.338142 104 1 0 20.604455 4.277589 -2.736234 105 1 0 18.879546 4.408913 -3.069122 106 1 0 19.886245 5.867531 -2.993223 107 1 0 20.369793 -1.252312 -1.504648 108 1 0 20.439323 0.412600 -2.166340 109 1 0 21.921693 -0.382457 -1.631274 110 1 0 19.163415 -2.650254 7.008664 111 1 0 18.631985 -1.720862 5.629420 112 1 0 16.231679 8.006047 6.784630 113 1 0 15.706860 6.335481 7.051939 114 1 0 16.268161 7.319556 8.421599 115 1 0 17.802417 6.928298 -2.794520 116 1 0 16.622345 7.014612 -1.480994 117 1 0 17.274869 8.512704 -2.185795 118 1 0 19.531856 -3.748203 1.677374 119 1 0 18.852454 -2.259413 2.284660 120 1 0 21.456411 -1.225120 6.090680 121 1 0 20.609452 -0.928892 7.617863 122 1 0 21.203709 -2.436064 0.332970 123 1 0 21.372430 -2.317113 2.102383 124 1 0 18.667420 3.950373 7.216103 125 1 0 18.252498 7.484006 1.914961 126 1 0 20.279997 2.469818 -1.499101 127 1 0 20.700527 -1.014398 3.815684 128 1 0 17.978161 5.685573 7.755137 129 1 0 18.309996 8.078118 0.001212 130 6 0 15.591185 -2.453034 3.732543 131 8 0 14.866201 -2.071724 4.656308 132 6 0 16.368790 -3.756535 3.779369 133 1 0 15.776311 -4.494484 4.327953 134 1 0 16.596599 -4.123967 2.773344 135 1 0 17.332309 -3.660788 4.305147 136 7 0 13.172861 -1.814972 1.608166 137 1 0 13.830680 -2.580580 1.663328 138 1 0 12.185822 -2.005751 1.523099 139 6 0 21.603611 12.004867 0.400657 140 8 0 21.496254 12.228249 1.598459 141 6 0 21.650302 13.119526 -0.636293 142 1 0 22.001046 14.035200 -0.156363 143 1 0 22.297983 12.873358 -1.484237 144 1 0 20.639325 13.300710 -1.022181 145 7 0 23.584199 9.586846 1.648648 146 1 0 24.291454 9.369525 2.355544 147 1 0 23.842404 10.136378 0.842577 148 6 0 21.738850 10.513433 5.841942 149 8 0 22.839255 10.772018 6.321861 150 6 0 20.973281 11.491072 4.966803 151 1 0 21.457882 11.582237 3.990441 152 1 0 19.935218 11.188839 4.797507 153 1 0 20.992649 12.473491 5.447516 154 7 0 26.012974 8.424892 5.821097 155 1 0 25.546760 8.080135 6.661751 156 1 0 26.501967 9.309721 5.875441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333647 0.0149003 0.0135144 Leave Link 202 at Tue Apr 1 17:44:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.4289527835 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 17:44:32 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75170 LenP2D= 218524. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1296 1296 1307 1309 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 17:44:36 2025, MaxMem= 4026531840 cpu: 61.5 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 17:44:36 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.007245 -0.018235 0.007797 Rot= 1.000000 -0.000015 -0.000059 -0.000279 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98771043767 Leave Link 401 at Tue Apr 1 17:44:46 2025, MaxMem= 4026531840 cpu: 188.5 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.85348475236 DIIS: error= 3.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.85348475236 IErMin= 1 ErrMin= 3.58D-03 ErrMax= 3.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.832 Goal= None Shift= 0.000 GapD= 0.832 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-04 MaxDP=1.71D-02 OVMax= 2.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 1.00D+00 E= -5072.87941522092 Delta-E= -0.025930468564 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87941522092 IErMin= 2 ErrMin= 4.00D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: -0.578D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.576D-01 0.106D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=3.81D-03 DE=-2.59D-02 OVMax= 1.17D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 1.06D+00 E= -5072.87908086034 Delta-E= 0.000334360579 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87941522092 IErMin= 2 ErrMin= 4.00D-04 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-04 BMatP= 2.86D-04 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.523D-01 0.704D+00 0.348D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.124D-01 0.674D+00 0.338D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=2.74D-03 DE= 3.34D-04 OVMax= 1.26D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 1.08D+00 3.31D-01 E= -5072.87977467193 Delta-E= -0.000693811588 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87977467193 IErMin= 4 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-05 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: -0.260D-01 0.306D+00 0.238D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.909D-01 0.909D+00 Coeff: -0.259D-01 0.305D+00 0.238D+00 0.483D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.10D-03 DE=-6.94D-04 OVMax= 5.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.89D-06 CP: 1.00D+00 1.08D+00 4.49D-01 4.89D-01 E= -5072.87981500681 Delta-E= -0.000040334882 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87981500681 IErMin= 5 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 6.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.122D-01 0.127D+00 0.140D+00 0.423D+00 0.322D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.339D+00 0.661D+00 Coeff: -0.122D-01 0.127D+00 0.140D+00 0.423D+00 0.322D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=1.05D-03 DE=-4.03D-05 OVMax= 2.15D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.08D+00 4.41D-01 6.12D-01 4.72D-01 E= -5072.87984171358 Delta-E= -0.000026706763 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87984171358 IErMin= 6 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-06 BMatP= 3.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.537D-02 0.487D-01 0.739D-01 0.272D+00 0.286D+00 0.324D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.155D+00 0.845D+00 Coeff: -0.536D-02 0.487D-01 0.738D-01 0.272D+00 0.286D+00 0.325D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=4.53D-04 DE=-2.67D-05 OVMax= 1.03D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.08D+00 4.34D-01 6.75D-01 4.74D-01 CP: 4.85D-01 E= -5072.87984616375 Delta-E= -0.000004450176 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87984616375 IErMin= 7 ErrMin= 4.27D-05 ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 8.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.360D-02 0.227D-01 0.115D+00 0.161D+00 0.292D+00 Coeff-Com: 0.407D+00 Coeff: -0.105D-02 0.360D-02 0.227D-01 0.115D+00 0.161D+00 0.292D+00 Coeff: 0.407D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.95D-04 DE=-4.45D-06 OVMax= 6.10D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 1.00D+00 1.08D+00 4.45D-01 6.63D-01 5.31D-01 CP: 5.43D-01 4.91D-01 E= -5072.87984758335 Delta-E= -0.000001419601 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87984758335 IErMin= 8 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.840D-02-0.714D-03 0.186D-01 0.452D-01 0.124D+00 Coeff-Com: 0.262D+00 0.559D+00 Coeff: 0.436D-03-0.840D-02-0.714D-03 0.186D-01 0.452D-01 0.124D+00 Coeff: 0.262D+00 0.559D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=1.16D-04 DE=-1.42D-06 OVMax= 1.74D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.08D+00 4.44D-01 6.70D-01 5.31D-01 CP: 5.82D-01 6.07D-01 8.91D-01 E= -5072.87984774875 Delta-E= -0.000000165393 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87984774875 IErMin= 9 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.582D-02-0.334D-02-0.306D-02 0.804D-02 0.397D-01 Coeff-Com: 0.111D+00 0.353D+00 0.500D+00 Coeff: 0.409D-03-0.582D-02-0.334D-02-0.306D-02 0.804D-02 0.397D-01 Coeff: 0.111D+00 0.353D+00 0.500D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=7.13D-05 DE=-1.65D-07 OVMax= 1.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.08D+00 4.44D-01 6.70D-01 5.39D-01 CP: 5.91D-01 6.40D-01 1.10D+00 1.01D+00 E= -5072.87984780103 Delta-E= -0.000000052281 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87984780103 IErMin=10 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-04 0.241D-03-0.173D-02-0.105D-01-0.157D-01-0.314D-01 Coeff-Com: -0.502D-01-0.329D-01 0.317D+00 0.825D+00 Coeff: 0.578D-04 0.241D-03-0.173D-02-0.105D-01-0.157D-01-0.314D-01 Coeff: -0.502D-01-0.329D-01 0.317D+00 0.825D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.11D-04 DE=-5.23D-08 OVMax= 1.76D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.96D-08 CP: 1.00D+00 1.08D+00 4.44D-01 6.72D-01 5.42D-01 CP: 6.10D-01 6.87D-01 1.33D+00 1.50D+00 1.19D+00 E= -5072.87984784675 Delta-E= -0.000000045722 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87984784675 IErMin=11 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 7.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.353D-02 0.610D-03-0.612D-02-0.163D-01-0.469D-01 Coeff-Com: -0.101D+00-0.225D+00-0.366D-01 0.633D+00 0.795D+00 Coeff: -0.186D-03 0.353D-02 0.610D-03-0.612D-02-0.163D-01-0.469D-01 Coeff: -0.101D+00-0.225D+00-0.366D-01 0.633D+00 0.795D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=1.11D-04 DE=-4.57D-08 OVMax= 1.70D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.59D-08 CP: 1.00D+00 1.08D+00 4.44D-01 6.73D-01 5.46D-01 CP: 6.23D-01 7.28D-01 1.57D+00 1.91D+00 1.83D+00 CP: 1.09D+00 E= -5072.87984787286 Delta-E= -0.000000026113 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87984787286 IErMin=12 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.237D-02 0.927D-03-0.105D-02-0.628D-02-0.227D-01 Coeff-Com: -0.526D-01-0.145D+00-0.128D+00 0.162D+00 0.552D+00 0.639D+00 Coeff: -0.147D-03 0.237D-02 0.927D-03-0.105D-02-0.628D-02-0.227D-01 Coeff: -0.526D-01-0.145D+00-0.128D+00 0.162D+00 0.552D+00 0.639D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=5.52D-05 DE=-2.61D-08 OVMax= 7.86D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 1.08D+00 4.44D-01 6.74D-01 5.48D-01 CP: 6.28D-01 7.48D-01 1.68D+00 2.14D+00 2.07D+00 CP: 1.44D+00 8.82D-01 E= -5072.87984787740 Delta-E= -0.000000004540 Rises=F Damp=F DIIS: error= 8.65D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87984787740 IErMin=13 ErrMin= 8.65D-07 ErrMax= 8.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-04 0.503D-03 0.416D-03 0.112D-02 0.724D-03-0.102D-02 Coeff-Com: -0.477D-02-0.301D-01-0.763D-01-0.864D-01 0.132D+00 0.440D+00 Coeff-Com: 0.624D+00 Coeff: -0.415D-04 0.503D-03 0.416D-03 0.112D-02 0.724D-03-0.102D-02 Coeff: -0.477D-02-0.301D-01-0.763D-01-0.864D-01 0.132D+00 0.440D+00 Coeff: 0.624D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=2.47D-05 DE=-4.54D-09 OVMax= 2.95D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.08D+00 4.44D-01 6.74D-01 5.48D-01 CP: 6.31D-01 7.56D-01 1.72D+00 2.22D+00 2.20D+00 CP: 1.56D+00 1.12D+00 8.78D-01 E= -5072.87984787846 Delta-E= -0.000000001055 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87984787846 IErMin=14 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-11 BMatP= 3.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-05-0.143D-03 0.712D-04 0.850D-03 0.163D-02 0.363D-02 Coeff-Com: 0.714D-02 0.961D-02-0.219D-01-0.842D-01-0.254D-01 0.146D+00 Coeff-Com: 0.387D+00 0.576D+00 Coeff: 0.204D-05-0.143D-03 0.712D-04 0.850D-03 0.163D-02 0.363D-02 Coeff: 0.714D-02 0.961D-02-0.219D-01-0.842D-01-0.254D-01 0.146D+00 Coeff: 0.387D+00 0.576D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=7.49D-06 DE=-1.06D-09 OVMax= 8.80D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.27D-09 CP: 1.00D+00 1.08D+00 4.44D-01 6.74D-01 5.49D-01 CP: 6.32D-01 7.58D-01 1.73D+00 2.24D+00 2.23D+00 CP: 1.62D+00 1.19D+00 1.04D+00 8.82D-01 E= -5072.87984787933 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.87984787933 IErMin=15 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 7.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-05-0.170D-03-0.240D-04 0.329D-03 0.874D-03 0.237D-02 Coeff-Com: 0.513D-02 0.111D-01-0.213D-03-0.357D-01-0.380D-01 0.118D-01 Coeff-Com: 0.125D+00 0.341D+00 0.576D+00 Coeff: 0.814D-05-0.170D-03-0.240D-04 0.329D-03 0.874D-03 0.237D-02 Coeff: 0.513D-02 0.111D-01-0.213D-03-0.357D-01-0.380D-01 0.118D-01 Coeff: 0.125D+00 0.341D+00 0.576D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=3.15D-06 DE=-8.69D-10 OVMax= 4.02D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.88D-09 CP: 1.00D+00 1.08D+00 4.44D-01 6.74D-01 5.49D-01 CP: 6.32D-01 7.59D-01 1.74D+00 2.25D+00 2.24D+00 CP: 1.63D+00 1.22D+00 1.10D+00 1.09D+00 1.02D+00 E= -5072.87984787768 Delta-E= 0.000000001648 Rises=F Damp=F DIIS: error= 9.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.87984787933 IErMin=16 ErrMin= 9.38D-08 ErrMax= 9.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-05-0.798D-04-0.457D-04-0.669D-04 0.786D-04 0.471D-03 Coeff-Com: 0.139D-02 0.509D-02 0.809D-02 0.396D-02-0.204D-01-0.465D-01 Coeff-Com: -0.496D-01 0.499D-01 0.464D+00 0.584D+00 Coeff: 0.568D-05-0.798D-04-0.457D-04-0.669D-04 0.786D-04 0.471D-03 Coeff: 0.139D-02 0.509D-02 0.809D-02 0.396D-02-0.204D-01-0.465D-01 Coeff: -0.496D-01 0.499D-01 0.464D+00 0.584D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.97D-09 MaxDP=2.71D-06 DE= 1.65D-09 OVMax= 3.46D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.66D-09 CP: 1.00D+00 1.08D+00 4.44D-01 6.74D-01 5.49D-01 CP: 6.32D-01 7.59D-01 1.74D+00 2.25D+00 2.24D+00 CP: 1.64D+00 1.24D+00 1.17D+00 1.23D+00 1.46D+00 CP: 8.66D-01 E= -5072.87984787791 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.87984787933 IErMin=17 ErrMin= 6.63D-08 ErrMax= 6.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 8.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-06 0.266D-04-0.250D-04-0.239D-03-0.421D-03-0.940D-03 Coeff-Com: -0.167D-02-0.187D-02 0.714D-02 0.236D-01 0.354D-02-0.476D-01 Coeff-Com: -0.113D+00-0.145D+00 0.871D-01 0.506D+00 0.683D+00 Coeff: 0.340D-06 0.266D-04-0.250D-04-0.239D-03-0.421D-03-0.940D-03 Coeff: -0.167D-02-0.187D-02 0.714D-02 0.236D-01 0.354D-02-0.476D-01 Coeff: -0.113D+00-0.145D+00 0.871D-01 0.506D+00 0.683D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=2.76D-06 DE=-2.29D-10 OVMax= 3.13D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.10D-09 CP: 1.00D+00 1.08D+00 4.44D-01 6.74D-01 5.49D-01 CP: 6.32D-01 7.59D-01 1.74D+00 2.25D+00 2.24D+00 CP: 1.65D+00 1.26D+00 1.22D+00 1.40D+00 1.77D+00 CP: 1.43D+00 9.53D-01 E= -5072.87984787882 Delta-E= -0.000000000913 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -5072.87984787933 IErMin=18 ErrMin= 3.62D-08 ErrMax= 3.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 3.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-05 0.524D-04 0.277D-06-0.147D-03-0.344D-03-0.879D-03 Coeff-Com: -0.183D-02-0.360D-02 0.169D-02 0.156D-01 0.115D-01-0.147D-01 Coeff-Com: -0.616D-01-0.128D+00-0.138D+00 0.115D+00 0.512D+00 0.693D+00 Coeff: -0.207D-05 0.524D-04 0.277D-06-0.147D-03-0.344D-03-0.879D-03 Coeff: -0.183D-02-0.360D-02 0.169D-02 0.156D-01 0.115D-01-0.147D-01 Coeff: -0.616D-01-0.128D+00-0.138D+00 0.115D+00 0.512D+00 0.693D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=1.95D-06 DE=-9.13D-10 OVMax= 2.24D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.19D-09 CP: 1.00D+00 1.08D+00 4.44D-01 6.74D-01 5.49D-01 CP: 6.32D-01 7.59D-01 1.74D+00 2.25D+00 2.25D+00 CP: 1.66D+00 1.28D+00 1.25D+00 1.49D+00 2.05D+00 CP: 1.64D+00 1.37D+00 1.03D+00 E= -5072.87984787850 Delta-E= 0.000000000327 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=15 EnMin= -5072.87984787933 IErMin=19 ErrMin= 1.63D-08 ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05 0.282D-04 0.838D-05-0.258D-04-0.103D-03-0.315D-03 Coeff-Com: -0.745D-03-0.192D-02-0.115D-02 0.318D-02 0.698D-02 0.534D-02 Coeff-Com: -0.586D-02-0.411D-01-0.126D+00-0.872D-01 0.129D+00 0.483D+00 Coeff-Com: 0.637D+00 Coeff: -0.159D-05 0.282D-04 0.838D-05-0.258D-04-0.103D-03-0.315D-03 Coeff: -0.745D-03-0.192D-02-0.115D-02 0.318D-02 0.698D-02 0.534D-02 Coeff: -0.586D-02-0.411D-01-0.126D+00-0.872D-01 0.129D+00 0.483D+00 Coeff: 0.637D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.11D-09 MaxDP=1.00D-06 DE= 3.27D-10 OVMax= 1.20D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 6.50D-10 CP: 1.00D+00 1.08D+00 4.44D-01 6.74D-01 5.49D-01 CP: 6.32D-01 7.59D-01 1.74D+00 2.26D+00 2.25D+00 CP: 1.66D+00 1.28D+00 1.27D+00 1.54D+00 2.16D+00 CP: 1.80D+00 1.54D+00 1.33D+00 9.47D-01 E= -5072.87984787798 Delta-E= 0.000000000517 Rises=F Damp=F DIIS: error= 7.26D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -5072.87984787933 IErMin=20 ErrMin= 7.26D-09 ErrMax= 7.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 4.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-06 0.196D-05 0.487D-05 0.263D-04 0.360D-04 0.667D-04 Coeff-Com: 0.705D-04-0.103D-03-0.116D-02-0.253D-02 0.901D-03 0.732D-02 Coeff-Com: 0.140D-01 0.116D-01-0.376D-01-0.832D-01-0.672D-01 0.975D-01 Coeff-Com: 0.390D+00 0.671D+00 Coeff: -0.358D-06 0.196D-05 0.487D-05 0.263D-04 0.360D-04 0.667D-04 Coeff: 0.705D-04-0.103D-03-0.116D-02-0.253D-02 0.901D-03 0.732D-02 Coeff: 0.140D-01 0.116D-01-0.376D-01-0.832D-01-0.672D-01 0.975D-01 Coeff: 0.390D+00 0.671D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.04D-10 MaxDP=4.31D-07 DE= 5.17D-10 OVMax= 5.44D-07 SCF Done: E(RB3LYP) = -5072.87984788 A.U. after 20 cycles NFock= 20 Conv=0.90D-09 -V/T= 2.0158 KE= 4.994038527611D+03 PE=-4.950064316600D+04 EE= 2.067529583773D+04 Leave Link 502 at Tue Apr 1 17:52:31 2025, MaxMem= 4026531840 cpu: 8340.9 elap: 464.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 17:52:31 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75170 LenP2D= 218524. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 17:52:32 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 17:52:32 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 17:53:50 2025, MaxMem= 4026531840 cpu: 1417.4 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05620432D+01 5.05168638D-01-1.30151731D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000962171 0.000562807 0.000719429 2 1 -0.000355094 -0.000951528 -0.000422429 3 6 0.000692233 -0.000059343 0.000756950 4 1 -0.000081604 -0.000359182 -0.000283827 5 6 -0.000083679 -0.001239350 0.000620563 6 1 -0.000247166 0.000035221 -0.000419529 7 1 -0.000335296 -0.000097756 -0.000364313 8 6 0.000573417 -0.000559417 -0.000046933 9 1 -0.000476632 -0.000136256 0.000098693 10 1 0.000031257 0.000231381 -0.000012553 11 16 0.000001750 0.000595846 0.000318764 12 6 0.000060832 -0.000082880 -0.000019827 13 1 -0.000002293 0.000213946 0.000052830 14 1 -0.000164386 -0.000042403 0.000036277 15 1 -0.000020642 -0.000034699 0.000097954 16 6 -0.000744618 0.004416861 0.000842239 17 8 0.001073614 -0.001459710 -0.000218434 18 7 -0.001742798 -0.000702272 -0.000254672 19 1 0.000646765 0.000364441 0.000429585 20 6 0.000121438 0.000573556 0.000131644 21 1 0.000189289 -0.000139186 0.000030149 22 6 0.001007542 0.000928134 -0.000689831 23 1 0.000282065 -0.000466667 0.000296215 24 1 -0.000278236 0.000087563 -0.000067142 25 16 -0.001954280 -0.000776198 0.000857951 26 6 0.002351123 0.000864539 -0.000216952 27 8 -0.000766577 -0.000854414 0.000445216 28 7 -0.000096027 0.001179798 -0.000790470 29 1 -0.000058368 -0.000215812 0.000203458 30 6 0.000004303 -0.000558852 0.000772091 31 1 -0.000096863 -0.000139289 0.000051583 32 6 0.000662960 0.000110617 -0.000686212 33 1 -0.000077037 0.000004682 0.000217677 34 1 -0.000064756 -0.000106779 0.000063694 35 16 0.000024838 0.000300797 0.000032679 36 6 -0.000246540 0.000652012 -0.000209371 37 8 -0.001260144 -0.000576958 0.000993792 38 7 -0.000952471 -0.000519831 -0.000052931 39 1 0.000528456 0.000119231 -0.000005134 40 6 -0.000043457 0.000622236 -0.000287593 41 1 -0.000013007 -0.000228388 -0.000070489 42 6 0.000257321 0.000011176 0.000218528 43 1 0.000071026 -0.000020688 0.000028400 44 1 -0.000234619 -0.000000433 0.000065667 45 6 -0.000863506 0.000591880 -0.000211500 46 7 -0.000045357 -0.000714369 -0.000163788 47 1 0.000081136 0.000124151 -0.000118309 48 6 0.000465277 0.000686714 0.000216910 49 1 -0.000103175 -0.000021220 -0.000028265 50 7 0.000296211 -0.001387408 0.000217505 51 6 0.000281559 0.000280796 0.000169311 52 1 -0.000117516 -0.000039590 -0.000185232 53 6 0.000980479 -0.000396343 -0.000375828 54 8 -0.000444492 0.000080609 -0.000178974 55 26 -0.000750874 0.000708529 -0.000569731 56 6 0.000282720 -0.000489393 -0.000504050 57 6 -0.000225995 0.000273856 -0.000699295 58 6 0.000227062 -0.000115597 0.000637379 59 6 -0.000089379 -0.000023306 0.000144058 60 7 0.000542423 0.000157741 0.000801897 61 6 -0.000201427 0.000994622 0.001652304 62 6 0.000029812 -0.000518659 -0.002723524 63 6 -0.000018952 -0.001870422 0.000598101 64 6 -0.000980341 -0.000146615 -0.000797945 65 6 0.003286791 -0.001958887 0.002479802 66 6 0.000160869 0.000120420 0.000958103 67 6 -0.000501123 0.000128433 -0.001174757 68 6 0.003352816 -0.000972345 -0.000613230 69 8 -0.000343422 0.000317953 0.000882118 70 8 -0.002748684 0.000826816 0.000799620 71 7 0.000492585 -0.000974366 -0.000137428 72 6 0.000345334 -0.000112985 0.000650319 73 6 0.000107136 0.000552661 -0.000021280 74 6 -0.000189280 -0.000972663 -0.000091091 75 6 -0.000681448 0.001086613 -0.000204595 76 6 -0.000130253 -0.000111064 0.000185140 77 6 0.001584795 0.000963945 -0.000429980 78 6 0.000086086 -0.000060998 -0.000156717 79 7 0.000625877 0.000140869 0.000106929 80 6 -0.000523049 -0.000608675 -0.001120551 81 6 0.000201248 0.000157741 0.000227934 82 6 -0.000283841 0.000314358 -0.000439771 83 6 0.000200661 -0.000052777 0.000498895 84 6 -0.000343954 -0.000065510 0.000557927 85 6 -0.000217813 0.000035745 0.000047579 86 6 0.000080282 -0.000199264 -0.000027218 87 7 0.000595732 -0.000113025 0.000052528 88 6 -0.000289750 0.000446010 -0.000597871 89 6 0.000295113 -0.000155111 0.000294388 90 6 -0.000171647 -0.000279164 -0.000543155 91 6 -0.000028351 -0.000055488 0.000837708 92 6 -0.000186192 -0.000080704 -0.000114080 93 6 0.000037649 0.000336703 0.000144761 94 6 0.001266836 -0.001549218 -0.000171854 95 6 -0.004420879 0.001793270 -0.002410852 96 8 0.001307059 -0.000180361 0.001626242 97 8 0.002563088 0.000247413 0.000403895 98 1 0.000036610 -0.000002480 0.000017431 99 1 0.000027056 -0.000017369 -0.000054203 100 1 -0.000021845 -0.000008906 -0.000002421 101 1 -0.000106777 0.000112631 -0.000139963 102 1 0.000068157 0.000025310 -0.000164765 103 1 0.000205670 -0.000147064 -0.000076411 104 1 -0.000008345 -0.000062319 0.000002866 105 1 -0.000013022 0.000031086 0.000010995 106 1 -0.000039912 0.000090063 -0.000005089 107 1 -0.000904234 0.002887856 -0.002058836 108 1 -0.001829754 0.000112584 -0.000361727 109 1 -0.000663420 0.000734010 0.000009521 110 1 -0.000255898 0.000120536 0.000690448 111 1 -0.000049957 -0.000345258 0.000116553 112 1 0.000005100 0.000054234 -0.000099960 113 1 -0.000010554 0.000022865 -0.000009087 114 1 0.000046689 -0.000021413 -0.000001081 115 1 0.000043162 -0.000065193 -0.000093371 116 1 -0.000068378 0.000025807 -0.000002213 117 1 -0.000054252 0.000018242 -0.000002326 118 1 -0.000312150 0.000087775 0.000335831 119 1 -0.000167914 -0.000076760 0.000171808 120 1 -0.000264434 0.000072439 -0.000186232 121 1 0.000042857 -0.000033036 0.000101324 122 1 0.000285544 -0.000070107 0.000454352 123 1 0.000183648 0.000153352 -0.000200410 124 1 0.000169750 -0.000010259 -0.000024532 125 1 -0.000005625 -0.000098565 -0.000075400 126 1 0.000303008 -0.000424673 0.000029663 127 1 -0.000177392 0.000119097 0.000389213 128 1 0.000010497 0.000053820 0.000073250 129 1 0.000046469 -0.000037985 0.000021633 130 6 0.000624600 0.001806296 0.000016819 131 8 -0.000263627 -0.000392379 -0.000385747 132 6 0.001447496 -0.000206305 -0.001069028 133 1 -0.000832849 -0.000570937 -0.000101641 134 1 -0.000395206 -0.000221841 0.000021198 135 1 -0.000736254 0.000780004 0.000172555 136 7 -0.000724326 -0.002032105 -0.000819788 137 1 -0.000007910 -0.000258265 -0.000011763 138 1 -0.000085523 -0.000162301 -0.000169681 139 6 0.000790539 0.000161918 0.000155061 140 8 -0.000324921 -0.000070002 0.000011055 141 6 -0.000509727 0.000011660 -0.000009466 142 1 0.000136495 -0.000126669 -0.000001771 143 1 0.000023772 0.000026687 -0.000064337 144 1 0.000039768 0.000063682 -0.000109325 145 7 -0.000857693 -0.000166934 0.000593845 146 1 -0.000266246 0.000023426 0.000049553 147 1 0.000062204 -0.000419601 -0.000359688 148 6 -0.001152795 -0.000952269 -0.000728592 149 8 0.001090389 0.000562157 0.000629691 150 6 0.000030853 -0.001200404 -0.000057478 151 1 0.000361803 0.000086410 -0.000090664 152 1 -0.000284598 0.000378055 0.000432410 153 1 -0.000026360 0.000205443 -0.000178087 154 7 0.001767473 0.000051173 -0.001116463 155 1 -0.000118932 0.000151989 0.000428177 156 1 -0.000330519 0.000481921 0.000252427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420879 RMS 0.000721608 Leave Link 716 at Tue Apr 1 17:53:51 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004540889 RMS 0.000620633 Search for a local minimum. Step number 45 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62063D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 44 45 DE= 6.03D-04 DEPred=-3.37D-04 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.64D-01 DXMaxT set to 1.13D+00 ITU= -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 ITU= -1 1 -1 -1 0 Eigenvalues --- 0.00008 0.00090 0.00136 0.00231 0.00238 Eigenvalues --- 0.00254 0.00259 0.00268 0.00285 0.00320 Eigenvalues --- 0.00321 0.00349 0.00368 0.00409 0.00423 Eigenvalues --- 0.00454 0.00511 0.00545 0.00576 0.00632 Eigenvalues --- 0.00688 0.00707 0.00762 0.00770 0.00782 Eigenvalues --- 0.00796 0.00893 0.00924 0.00949 0.00997 Eigenvalues --- 0.01032 0.01082 0.01113 0.01127 0.01228 Eigenvalues --- 0.01245 0.01277 0.01318 0.01343 0.01374 Eigenvalues --- 0.01398 0.01418 0.01422 0.01457 0.01480 Eigenvalues --- 0.01492 0.01522 0.01554 0.01567 0.01587 Eigenvalues --- 0.01612 0.01621 0.01629 0.01670 0.01695 Eigenvalues --- 0.01741 0.01796 0.01839 0.01870 0.01921 Eigenvalues --- 0.01938 0.01961 0.01963 0.01971 0.02001 Eigenvalues --- 0.02024 0.02043 0.02045 0.02068 0.02082 Eigenvalues --- 0.02116 0.02124 0.02146 0.02161 0.02178 Eigenvalues --- 0.02204 0.02240 0.02263 0.02294 0.02321 Eigenvalues --- 0.02389 0.02424 0.02451 0.02496 0.02615 Eigenvalues --- 0.02676 0.02828 0.02966 0.03066 0.03251 Eigenvalues --- 0.03325 0.03456 0.03484 0.03663 0.03685 Eigenvalues --- 0.03823 0.03943 0.04154 0.04240 0.04261 Eigenvalues --- 0.04323 0.04457 0.04508 0.04625 0.04709 Eigenvalues --- 0.04739 0.04832 0.04916 0.04982 0.05039 Eigenvalues --- 0.05093 0.05144 0.05167 0.05323 0.05342 Eigenvalues --- 0.05354 0.05357 0.05416 0.05499 0.05536 Eigenvalues --- 0.05631 0.05671 0.05674 0.05692 0.05742 Eigenvalues --- 0.05834 0.05878 0.05960 0.06105 0.06204 Eigenvalues --- 0.06356 0.06529 0.06668 0.06764 0.06884 Eigenvalues --- 0.06903 0.06977 0.07018 0.07037 0.07049 Eigenvalues --- 0.07067 0.07071 0.07072 0.07176 0.07184 Eigenvalues --- 0.07193 0.07204 0.07212 0.07382 0.07455 Eigenvalues --- 0.07464 0.07524 0.07744 0.07953 0.07992 Eigenvalues --- 0.08176 0.08793 0.09010 0.09186 0.09580 Eigenvalues --- 0.09591 0.09721 0.09756 0.09767 0.09958 Eigenvalues --- 0.10189 0.10738 0.11217 0.11525 0.11633 Eigenvalues --- 0.11851 0.12198 0.12588 0.12896 0.13049 Eigenvalues --- 0.13138 0.13324 0.13437 0.13475 0.13540 Eigenvalues --- 0.13620 0.14108 0.14205 0.14711 0.15298 Eigenvalues --- 0.15313 0.15373 0.15570 0.15811 0.15879 Eigenvalues --- 0.15899 0.15940 0.15948 0.15968 0.15982 Eigenvalues --- 0.15991 0.15994 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16006 0.16008 0.16009 0.16015 Eigenvalues --- 0.16021 0.16028 0.16052 0.16056 0.16077 Eigenvalues --- 0.16094 0.16132 0.16185 0.16204 0.16392 Eigenvalues --- 0.16421 0.16564 0.16749 0.17274 0.17583 Eigenvalues --- 0.17694 0.17768 0.18070 0.18392 0.18824 Eigenvalues --- 0.18840 0.19160 0.19357 0.19450 0.19901 Eigenvalues --- 0.19926 0.19989 0.20443 0.20641 0.21160 Eigenvalues --- 0.21313 0.21704 0.22143 0.22255 0.22552 Eigenvalues --- 0.22619 0.22812 0.22870 0.22982 0.23007 Eigenvalues --- 0.23429 0.23556 0.23623 0.23714 0.23755 Eigenvalues --- 0.23817 0.23852 0.23932 0.24211 0.24235 Eigenvalues --- 0.24260 0.24357 0.24611 0.24670 0.24785 Eigenvalues --- 0.24813 0.24833 0.24866 0.24901 0.24923 Eigenvalues --- 0.24941 0.24955 0.24957 0.24966 0.24971 Eigenvalues --- 0.24984 0.24989 0.24994 0.25020 0.25026 Eigenvalues --- 0.25036 0.25097 0.25100 0.25360 0.25585 Eigenvalues --- 0.26035 0.26644 0.26922 0.27105 0.27294 Eigenvalues --- 0.27819 0.27998 0.28120 0.28179 0.28367 Eigenvalues --- 0.28417 0.28631 0.28661 0.28722 0.29140 Eigenvalues --- 0.29511 0.29682 0.29793 0.30214 0.30576 Eigenvalues --- 0.30712 0.30977 0.31392 0.31619 0.31666 Eigenvalues --- 0.31982 0.32151 0.32400 0.32442 0.32507 Eigenvalues --- 0.32560 0.32718 0.32856 0.33378 0.33631 Eigenvalues --- 0.33857 0.33867 0.33886 0.33893 0.33929 Eigenvalues --- 0.33942 0.33949 0.33955 0.33961 0.33973 Eigenvalues --- 0.33975 0.33988 0.34034 0.34046 0.34137 Eigenvalues --- 0.34143 0.34171 0.34176 0.34210 0.34225 Eigenvalues --- 0.34238 0.34248 0.34265 0.34273 0.34308 Eigenvalues --- 0.34319 0.34331 0.34335 0.34344 0.34348 Eigenvalues --- 0.34367 0.34373 0.34373 0.34410 0.34415 Eigenvalues --- 0.34422 0.34428 0.34439 0.34446 0.34453 Eigenvalues --- 0.34466 0.34489 0.34522 0.34531 0.34567 Eigenvalues --- 0.34604 0.34609 0.34640 0.34647 0.34670 Eigenvalues --- 0.34691 0.34737 0.34758 0.34805 0.35016 Eigenvalues --- 0.35306 0.35418 0.35480 0.35585 0.35613 Eigenvalues --- 0.35655 0.36119 0.36181 0.36320 0.36681 Eigenvalues --- 0.37296 0.37447 0.37598 0.37792 0.38055 Eigenvalues --- 0.38872 0.39302 0.39490 0.40403 0.40992 Eigenvalues --- 0.41342 0.41732 0.41980 0.42982 0.43615 Eigenvalues --- 0.44075 0.44522 0.44693 0.45117 0.45205 Eigenvalues --- 0.45370 0.45475 0.45716 0.45910 0.45969 Eigenvalues --- 0.46001 0.46043 0.46079 0.46763 0.47629 Eigenvalues --- 0.48285 0.48510 0.48530 0.48927 0.49021 Eigenvalues --- 0.49228 0.49818 0.49982 0.50957 0.51318 Eigenvalues --- 0.51838 0.52062 0.52421 0.52684 0.52977 Eigenvalues --- 0.53805 0.54493 0.56960 0.58546 0.66330 Eigenvalues --- 0.70188 0.71321 0.76572 0.82467 0.82691 Eigenvalues --- 0.84841 0.88297 0.89708 0.91010 0.91147 Eigenvalues --- 0.91584 0.92234 0.93016 1.34869 1.51834 Eigenvalues --- 4.80025 26.39151 Eigenvalue 1 is 7.83D-05 Eigenvector: D290 D291 D287 D288 D289 1 -0.26383 -0.26166 -0.24378 -0.24160 -0.19295 D286 D435 D433 D434 D432 1 -0.17289 0.15664 0.15564 0.14204 0.14104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 RFO step: Lambda=-1.76751878D-03. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=T DC= 6.03D-04 SmlDif= 1.00D-05 NRisDI= 2 DoIntr=T SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1668578648D-01 NUsed= 2 OKEnD=T EnDIS=T InvSVX: RCond= 2.56D-02 Info= 0 Equed=N FErr= 3.56D-15 BErr= 9.20D-17 IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.37578 0.62422 Iteration 1 RMS(Cart)= 0.03109355 RMS(Int)= 0.00062067 Iteration 2 RMS(Cart)= 0.00076963 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001631 ITry= 1 IFail=0 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97979 0.00038 0.00264 0.00000 0.00264 1.98243 R2 2.74766 -0.00062 -0.00218 0.00000 -0.00218 2.74547 R3 2.58982 -0.00175 -0.00454 0.00000 -0.00454 2.58528 R4 2.07224 -0.00043 -0.00144 0.00000 -0.00144 2.07080 R5 2.91941 -0.00142 -0.00395 0.00000 -0.00395 2.91546 R6 2.91656 0.00050 0.00258 0.00000 0.00258 2.91914 R7 2.07364 0.00027 0.00083 0.00000 0.00083 2.07446 R8 2.06851 0.00025 0.00091 0.00000 0.00091 2.06942 R9 2.89169 0.00046 0.00091 0.00000 0.00091 2.89260 R10 2.06266 -0.00015 -0.00063 0.00000 -0.00063 2.06203 R11 2.06633 0.00009 0.00031 0.00000 0.00031 2.06663 R12 3.48362 0.00136 0.00314 0.00000 0.00314 3.48677 R13 3.44915 0.00002 -0.00063 0.00000 -0.00063 3.44852 R14 4.71086 0.00020 -0.00318 0.00000 -0.00318 4.70767 R15 2.06582 -0.00006 -0.00014 0.00000 -0.00014 2.06568 R16 2.06347 -0.00003 -0.00013 0.00000 -0.00013 2.06334 R17 2.06719 -0.00010 -0.00020 0.00000 -0.00020 2.06699 R18 2.32451 -0.00182 -0.00282 0.00000 -0.00282 2.32168 R19 2.56951 0.00277 0.00720 0.00000 0.00720 2.57670 R20 1.92134 -0.00060 -0.00197 0.00000 -0.00197 1.91937 R21 2.76910 -0.00055 -0.00259 0.00000 -0.00259 2.76651 R22 2.60276 0.00004 -0.00229 0.00000 -0.00229 2.60047 R23 2.06952 -0.00018 -0.00055 0.00000 -0.00055 2.06898 R24 2.91571 0.00017 -0.00011 0.00000 -0.00011 2.91560 R25 2.90445 0.00081 0.00156 0.00000 0.00156 2.90601 R26 2.06898 0.00020 0.00041 0.00000 0.00041 2.06939 R27 2.06691 -0.00005 0.00015 0.00000 0.00015 2.06706 R28 3.46165 0.00087 0.00151 0.00000 0.00151 3.46316 R29 3.61054 -0.00160 -0.01354 0.00000 -0.01354 3.59700 R30 2.33066 0.00102 0.00128 0.00000 0.00128 2.33194 R31 2.55114 -0.00119 -0.00321 0.00000 -0.00321 2.54792 R32 1.91161 0.00002 0.00030 0.00000 0.00030 1.91190 R33 2.74030 0.00046 0.00200 0.00000 0.00200 2.74230 R34 2.58783 -0.00081 -0.00218 0.00000 -0.00218 2.58564 R35 2.07077 -0.00004 0.00020 0.00000 0.00020 2.07097 R36 2.91366 -0.00035 -0.00229 0.00000 -0.00230 2.91136 R37 2.91009 -0.00036 -0.00107 0.00000 -0.00107 2.90902 R38 2.06912 -0.00017 -0.00073 0.00000 -0.00073 2.06839 R39 2.06518 0.00008 0.00027 0.00000 0.00027 2.06545 R40 3.47855 0.00020 0.00235 0.00000 0.00236 3.48090 R41 3.57492 0.00002 -0.00035 0.00000 -0.00035 3.57457 R42 2.33955 -0.00004 -0.00070 0.00000 -0.00070 2.33885 R43 2.55816 0.00116 0.00187 0.00000 0.00187 2.56003 R44 1.93186 -0.00027 -0.00030 0.00000 -0.00030 1.93156 R45 2.75791 0.00146 0.00065 0.00000 0.00066 2.75857 R46 2.06809 0.00010 0.00021 0.00000 0.00021 2.06829 R47 2.91266 -0.00030 0.00054 0.00000 0.00055 2.91320 R48 2.91978 0.00156 0.00210 0.00000 0.00210 2.92188 R49 2.06219 -0.00005 -0.00025 0.00000 -0.00025 2.06193 R50 2.07609 -0.00023 -0.00036 0.00000 -0.00036 2.07573 R51 2.82685 0.00003 0.00021 0.00000 0.00021 2.82706 R52 2.62243 0.00043 0.00128 0.00000 0.00129 2.62372 R53 2.59536 -0.00059 -0.00076 0.00000 -0.00076 2.59460 R54 1.90675 -0.00000 -0.00005 0.00000 -0.00005 1.90670 R55 2.57291 -0.00015 -0.00099 0.00000 -0.00099 2.57192 R56 2.03984 0.00002 0.00016 0.00000 0.00016 2.04001 R57 2.49474 -0.00008 -0.00055 0.00000 -0.00055 2.49419 R58 2.60473 0.00009 0.00116 0.00000 0.00116 2.60589 R59 3.85090 -0.00002 0.00067 0.00000 0.00066 3.85156 R60 2.03871 0.00009 0.00016 0.00000 0.00016 2.03886 R61 2.33252 0.00010 -0.00033 0.00000 -0.00033 2.33219 R62 2.56459 0.00034 0.00200 0.00000 0.00200 2.56659 R63 3.82072 -0.00090 0.00032 0.00000 0.00033 3.82105 R64 3.86126 -0.00039 -0.00217 0.00000 -0.00216 3.85910 R65 3.85420 -0.00005 -0.00091 0.00000 -0.00091 3.85328 R66 3.81003 0.00005 0.00059 0.00000 0.00060 3.81062 R67 2.63911 0.00033 0.00055 0.00000 0.00055 2.63966 R68 2.63255 0.00024 0.00012 0.00000 0.00012 2.63267 R69 2.06086 -0.00008 0.00063 0.00000 0.00063 2.06149 R70 2.62066 0.00025 0.00003 0.00000 0.00002 2.62068 R71 2.64573 0.00001 -0.00057 0.00000 -0.00057 2.64516 R72 2.04985 0.00009 -0.00090 0.00000 -0.00090 2.04895 R73 2.64162 -0.00083 -0.00113 0.00000 -0.00114 2.64048 R74 2.63836 -0.00129 -0.00112 0.00000 -0.00113 2.63724 R75 2.05106 -0.00008 -0.00006 0.00000 -0.00006 2.05100 R76 2.64487 -0.00003 -0.00051 0.00000 -0.00052 2.64436 R77 2.62314 0.00021 0.00026 0.00000 0.00025 2.62339 R78 2.05020 -0.00005 -0.00012 0.00000 -0.00012 2.05008 R79 2.58999 -0.00034 -0.00019 0.00000 -0.00019 2.58980 R80 2.59770 -0.00003 0.00111 0.00000 0.00110 2.59880 R81 2.75901 0.00146 0.00346 0.00000 0.00346 2.76247 R82 2.58854 0.00040 -0.00124 0.00000 -0.00124 2.58730 R83 2.84326 -0.00040 0.00010 0.00000 0.00010 2.84336 R84 2.75977 -0.00054 0.00149 0.00000 0.00149 2.76126 R85 2.84127 -0.00067 -0.00120 0.00000 -0.00120 2.84007 R86 2.07990 -0.00202 -0.00378 0.00000 -0.00378 2.07612 R87 2.06811 0.00100 0.00047 0.00000 0.00047 2.06858 R88 2.08407 -0.00073 -0.00133 0.00000 -0.00133 2.08273 R89 2.92390 0.00056 0.00183 0.00000 0.00183 2.92573 R90 2.06886 -0.00023 0.00039 0.00000 0.00039 2.06926 R91 2.07322 -0.00009 -0.00043 0.00000 -0.00043 2.07279 R92 2.93892 -0.00101 -0.00322 0.00000 -0.00322 2.93570 R93 2.07569 -0.00005 0.00019 0.00000 0.00019 2.07587 R94 2.06738 0.00018 0.00055 0.00000 0.00055 2.06793 R95 2.36959 -0.00097 -0.00133 0.00000 -0.00133 2.36827 R96 2.40794 0.00291 0.00420 0.00000 0.00420 2.41214 R97 2.59078 -0.00027 -0.00157 0.00000 -0.00157 2.58921 R98 2.58778 -0.00001 0.00247 0.00000 0.00248 2.59026 R99 2.73124 0.00072 0.00118 0.00000 0.00118 2.73242 R100 2.61083 -0.00021 -0.00129 0.00000 -0.00130 2.60953 R101 2.84004 -0.00022 -0.00061 0.00000 -0.00061 2.83944 R102 2.75832 -0.00123 -0.00106 0.00000 -0.00106 2.75727 R103 2.82484 -0.00012 0.00256 0.00000 0.00256 2.82740 R104 2.07103 0.00003 -0.00006 0.00000 -0.00006 2.07097 R105 2.07815 -0.00001 0.00006 0.00000 0.00006 2.07821 R106 2.06635 0.00008 0.00036 0.00000 0.00036 2.06671 R107 2.89914 0.00017 0.00144 0.00000 0.00144 2.90059 R108 2.06424 -0.00002 0.00011 0.00000 0.00011 2.06436 R109 2.06610 0.00012 0.00028 0.00000 0.00028 2.06638 R110 2.06998 0.00004 -0.00001 0.00000 -0.00001 2.06997 R111 2.07257 0.00003 0.00023 0.00000 0.00023 2.07280 R112 2.59763 -0.00018 -0.00033 0.00000 -0.00033 2.59731 R113 2.57977 0.00025 0.00100 0.00000 0.00100 2.58077 R114 2.73542 -0.00030 0.00047 0.00000 0.00047 2.73588 R115 2.60708 -0.00080 -0.00083 0.00000 -0.00083 2.60625 R116 2.84032 -0.00005 -0.00043 0.00000 -0.00043 2.83990 R117 2.75739 0.00048 -0.00032 0.00000 -0.00033 2.75706 R118 2.83179 -0.00040 -0.00041 0.00000 -0.00041 2.83137 R119 2.07669 0.00006 -0.00003 0.00000 -0.00003 2.07666 R120 2.07799 0.00002 0.00017 0.00000 0.00017 2.07815 R121 2.06733 -0.00015 -0.00058 0.00000 -0.00058 2.06675 R122 2.90388 -0.00018 -0.00066 0.00000 -0.00066 2.90322 R123 2.06178 0.00000 0.00006 0.00000 0.00006 2.06183 R124 2.06617 0.00010 0.00024 0.00000 0.00024 2.06642 R125 2.07009 -0.00001 -0.00005 0.00000 -0.00005 2.07004 R126 2.07264 -0.00001 -0.00002 0.00000 -0.00002 2.07262 R127 2.58913 0.00010 -0.00108 0.00000 -0.00107 2.58806 R128 2.58913 -0.00007 0.00086 0.00000 0.00087 2.58999 R129 2.75599 0.00028 0.00099 0.00000 0.00099 2.75698 R130 2.58361 -0.00008 -0.00005 0.00000 -0.00005 2.58356 R131 2.83486 -0.00014 -0.00047 0.00000 -0.00047 2.83438 R132 2.77453 -0.00028 -0.00097 0.00000 -0.00098 2.77356 R133 2.83528 -0.00026 0.00037 0.00000 0.00037 2.83565 R134 2.07789 0.00002 0.00017 0.00000 0.00017 2.07806 R135 2.07728 -0.00004 -0.00013 0.00000 -0.00013 2.07715 R136 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R137 2.93215 -0.00038 0.00059 0.00000 0.00059 2.93274 R138 2.07653 -0.00018 -0.00088 0.00000 -0.00088 2.07564 R139 2.07474 0.00010 0.00037 0.00000 0.00037 2.07511 R140 2.97940 -0.00124 -0.00533 0.00000 -0.00533 2.97408 R141 2.07129 0.00058 0.00214 0.00000 0.00214 2.07343 R142 2.07324 -0.00014 0.00008 0.00000 0.00008 2.07332 R143 2.36937 -0.00090 -0.00197 0.00000 -0.00197 2.36740 R144 2.38627 0.00219 0.00464 0.00000 0.00464 2.39091 R145 2.33314 -0.00026 -0.00002 0.00000 -0.00002 2.33312 R146 2.86963 -0.00011 0.00223 0.00000 0.00223 2.87186 R147 2.06711 0.00079 0.00253 0.00000 0.00253 2.06964 R148 2.06922 -0.00003 -0.00021 0.00000 -0.00021 2.06901 R149 2.08211 -0.00049 -0.00237 0.00000 -0.00237 2.07974 R150 1.91033 0.00019 0.00040 0.00000 0.00040 1.91072 R151 1.90654 0.00013 0.00058 0.00000 0.00058 1.90712 R152 2.31146 0.00003 0.00049 0.00000 0.00049 2.31195 R153 2.87829 0.00010 -0.00000 0.00000 -0.00000 2.87829 R154 2.06302 -0.00006 -0.00005 0.00000 -0.00005 2.06297 R155 2.06931 0.00006 0.00007 0.00000 0.00007 2.06939 R156 2.07338 0.00001 -0.00002 0.00000 -0.00002 2.07336 R157 1.93375 -0.00015 0.00041 0.00000 0.00041 1.93417 R158 1.90704 0.00007 0.00008 0.00000 0.00008 1.90712 R159 2.32066 0.00134 0.00228 0.00000 0.00228 2.32294 R160 2.87073 -0.00044 -0.00242 0.00000 -0.00242 2.86831 R161 2.06701 0.00025 0.00093 0.00000 0.00093 2.06794 R162 2.06800 0.00010 0.00079 0.00000 0.00079 2.06879 R163 2.06716 0.00011 -0.00070 0.00000 -0.00070 2.06646 R164 1.92985 0.00036 0.00053 0.00000 0.00053 1.93038 R165 1.91319 0.00027 0.00087 0.00000 0.00087 1.91406 A1 2.06789 0.00056 0.00310 0.00000 0.00329 2.07118 A2 2.10738 -0.00036 -0.00187 0.00000 -0.00168 2.10570 A3 2.10523 -0.00016 0.00044 0.00000 0.00064 2.10587 A4 1.91729 0.00023 -0.00061 0.00000 -0.00061 1.91668 A5 1.92763 -0.00064 -0.00553 0.00000 -0.00553 1.92210 A6 1.97718 0.00059 0.00579 0.00000 0.00580 1.98298 A7 1.92626 0.00059 0.00252 0.00000 0.00252 1.92877 A8 1.82858 -0.00014 0.00095 0.00000 0.00095 1.82953 A9 1.88443 -0.00059 -0.00271 0.00000 -0.00272 1.88171 A10 1.88193 -0.00063 0.00094 0.00000 0.00094 1.88287 A11 1.89165 -0.00015 0.00145 0.00000 0.00145 1.89310 A12 2.01626 0.00125 -0.00297 0.00000 -0.00298 2.01329 A13 1.88608 -0.00004 -0.00380 0.00000 -0.00380 1.88227 A14 1.85158 0.00005 0.00164 0.00000 0.00164 1.85322 A15 1.93163 -0.00053 0.00250 0.00000 0.00250 1.93414 A16 1.93055 -0.00017 -0.00372 0.00000 -0.00372 1.92683 A17 1.92059 -0.00068 0.00173 0.00000 0.00173 1.92232 A18 2.02936 0.00131 0.00075 0.00000 0.00075 2.03010 A19 1.86739 0.00033 0.00366 0.00000 0.00366 1.87105 A20 1.83378 0.00007 -0.00039 0.00000 -0.00039 1.83339 A21 1.87379 -0.00088 -0.00177 0.00000 -0.00176 1.87202 A22 1.74608 -0.00003 0.00059 0.00000 0.00059 1.74667 A23 1.91286 -0.00097 -0.00350 0.00000 -0.00350 1.90936 A24 1.88161 -0.00024 0.00523 0.00000 0.00523 1.88684 A25 1.92585 0.00020 0.00054 0.00000 0.00054 1.92639 A26 1.86236 0.00003 0.00017 0.00000 0.00017 1.86253 A27 1.93032 -0.00005 0.00027 0.00000 0.00027 1.93060 A28 1.91455 -0.00021 -0.00195 0.00000 -0.00195 1.91260 A29 1.92862 -0.00001 0.00043 0.00000 0.00043 1.92905 A30 1.90081 0.00004 0.00050 0.00000 0.00050 1.90130 A31 2.12825 0.00013 0.00075 0.00000 0.00076 2.12901 A32 2.00596 -0.00001 0.00036 0.00000 0.00036 2.00632 A33 2.14646 -0.00012 -0.00154 0.00000 -0.00153 2.14493 A34 1.97838 0.00052 0.00834 0.00000 0.00841 1.98678 A35 2.02234 -0.00027 0.00289 0.00000 0.00298 2.02532 A36 2.10246 -0.00015 0.00379 0.00000 0.00386 2.10632 A37 1.93095 -0.00030 -0.00071 0.00000 -0.00071 1.93024 A38 1.90497 0.00042 0.00151 0.00000 0.00151 1.90647 A39 1.97602 0.00068 0.00360 0.00000 0.00360 1.97962 A40 1.92211 -0.00003 -0.00149 0.00000 -0.00149 1.92062 A41 1.84649 -0.00011 -0.00261 0.00000 -0.00261 1.84388 A42 1.88203 -0.00069 -0.00052 0.00000 -0.00052 1.88151 A43 1.90443 0.00025 0.00480 0.00000 0.00482 1.90924 A44 1.91903 -0.00092 -0.00400 0.00000 -0.00400 1.91503 A45 1.99973 0.00157 0.00107 0.00000 0.00108 2.00081 A46 1.88224 0.00003 -0.00203 0.00000 -0.00204 1.88021 A47 1.86923 -0.00010 0.00576 0.00000 0.00577 1.87500 A48 1.88531 -0.00089 -0.00573 0.00000 -0.00572 1.87959 A49 1.75478 -0.00204 0.00589 0.00000 0.00589 1.76068 A50 2.07774 -0.00108 -0.00401 0.00000 -0.00400 2.07373 A51 2.03128 0.00095 0.00273 0.00000 0.00273 2.03402 A52 2.16931 0.00010 0.00166 0.00000 0.00166 2.17096 A53 2.04643 -0.00051 -0.00572 0.00000 -0.00571 2.04072 A54 2.08640 0.00005 0.00151 0.00000 0.00152 2.08793 A55 2.10731 0.00056 0.00088 0.00000 0.00090 2.10821 A56 1.91363 0.00051 0.00229 0.00000 0.00229 1.91592 A57 1.93630 -0.00028 -0.00158 0.00000 -0.00159 1.93471 A58 1.96531 -0.00039 0.00132 0.00000 0.00133 1.96664 A59 1.92456 -0.00021 -0.00225 0.00000 -0.00225 1.92231 A60 1.82614 -0.00019 -0.00062 0.00000 -0.00062 1.82552 A61 1.89491 0.00057 0.00081 0.00000 0.00081 1.89572 A62 1.91922 0.00015 0.00298 0.00000 0.00298 1.92219 A63 1.89004 0.00042 0.00072 0.00000 0.00073 1.89077 A64 1.95536 -0.00070 -0.00238 0.00000 -0.00237 1.95300 A65 1.89341 -0.00014 0.00035 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1.63123 D305 2.83374 -0.00013 -0.01634 0.00000 -0.01634 2.81740 D306 -0.35494 0.00040 -0.01422 0.00000 -0.01422 -0.36916 D307 0.02408 0.00055 0.00787 0.00000 0.00787 0.03196 D308 -3.12289 0.00063 0.00352 0.00000 0.00352 -3.11937 D309 3.13640 0.00051 0.00635 0.00000 0.00635 -3.14043 D310 -0.01057 0.00059 0.00200 0.00000 0.00200 -0.00858 D311 -0.02309 -0.00025 0.00249 0.00000 0.00249 -0.02060 D312 3.12404 -0.00075 -0.00226 0.00000 -0.00226 3.12178 D313 -3.13458 -0.00023 0.00406 0.00000 0.00406 -3.13052 D314 0.01255 -0.00072 -0.00069 0.00000 -0.00069 0.01185 D315 3.14076 -0.00014 -0.00684 0.00000 -0.00684 3.13392 D316 -0.00676 -0.00015 0.00035 0.00000 0.00034 -0.00642 D317 0.00447 -0.00021 -0.00257 0.00000 -0.00257 0.00189 D318 3.14013 -0.00023 0.00461 0.00000 0.00461 -3.13844 D319 0.00318 -0.00023 0.00202 0.00000 0.00202 0.00520 D320 -3.12933 -0.00060 -0.00105 0.00000 -0.00105 -3.13039 D321 -3.13214 -0.00021 -0.00558 0.00000 -0.00559 -3.13773 D322 0.01853 -0.00059 -0.00866 0.00000 -0.00866 0.00987 D323 -0.65822 0.00004 0.00695 0.00000 0.00695 -0.65128 D324 1.42301 0.00004 0.00716 0.00000 0.00716 1.43017 D325 -2.74729 -0.00001 0.00582 0.00000 0.00582 -2.74146 D326 2.47605 0.00002 0.01582 0.00000 0.01582 2.49187 D327 -1.72590 0.00002 0.01604 0.00000 0.01604 -1.70986 D328 0.38699 -0.00003 0.01470 0.00000 0.01470 0.40169 D329 3.13726 0.00010 -0.00571 0.00000 -0.00571 3.13155 D330 -0.00994 0.00060 -0.00089 0.00000 -0.00089 -0.01083 D331 -0.01294 0.00048 -0.00279 0.00000 -0.00279 -0.01573 D332 3.12304 0.00099 0.00203 0.00000 0.00203 3.12506 D333 -1.11828 -0.00117 0.00443 0.00000 0.00443 -1.11385 D334 1.00851 -0.00020 0.00368 0.00000 0.00368 1.01219 D335 3.13819 0.00007 -0.00152 0.00000 -0.00152 3.13667 D336 2.03395 -0.00163 0.00083 0.00000 0.00082 2.03477 D337 -2.12245 -0.00066 0.00008 0.00000 0.00008 -2.12237 D338 0.00723 -0.00039 -0.00512 0.00000 -0.00512 0.00211 D339 1.13006 0.00013 0.00159 0.00000 0.00159 1.13164 D340 -3.07748 0.00014 0.00180 0.00000 0.00180 -3.07568 D341 -0.99054 0.00012 0.00166 0.00000 0.00166 -0.98889 D342 -1.05559 -0.00012 -0.00217 0.00000 -0.00217 -1.05776 D343 1.02006 -0.00011 -0.00196 0.00000 -0.00196 1.01810 D344 3.10700 -0.00013 -0.00210 0.00000 -0.00210 3.10489 D345 3.07898 -0.00001 0.00358 0.00000 0.00358 3.08256 D346 -1.12856 0.00000 0.00379 0.00000 0.00380 -1.12476 D347 0.95838 -0.00002 0.00365 0.00000 0.00365 0.96203 D348 0.05827 -0.00051 -0.01425 0.00000 -0.01424 0.04403 D349 -3.06977 -0.00030 -0.00551 0.00000 -0.00551 -3.07528 D350 3.11862 -0.00049 -0.00580 0.00000 -0.00579 3.11282 D351 -0.00942 -0.00028 0.00294 0.00000 0.00294 -0.00648 D352 -0.02839 0.00018 -0.00030 0.00000 -0.00030 -0.02869 D353 3.07911 0.00014 0.00569 0.00000 0.00569 3.08480 D354 -3.08934 0.00021 -0.00864 0.00000 -0.00864 -3.09798 D355 0.01816 0.00018 -0.00265 0.00000 -0.00265 0.01552 D356 -3.13141 0.00047 0.00647 0.00000 0.00647 -3.12494 D357 -0.02123 0.00034 0.00794 0.00000 0.00794 -0.01329 D358 -0.00321 0.00028 -0.00212 0.00000 -0.00212 -0.00534 D359 3.10697 0.00014 -0.00065 0.00000 -0.00065 3.10632 D360 0.01365 -0.00015 0.00045 0.00000 0.00046 0.01410 D361 -3.13316 -0.00029 -0.00572 0.00000 -0.00572 -3.13888 D362 -3.09414 -0.00003 -0.00125 0.00000 -0.00125 -3.09539 D363 0.04224 -0.00016 -0.00743 0.00000 -0.00743 0.03481 D364 -0.84611 0.00015 0.00871 0.00000 0.00871 -0.83741 D365 1.23519 0.00005 0.00836 0.00000 0.00836 1.24355 D366 -2.94216 0.00017 0.01057 0.00000 0.01056 -2.93160 D367 2.25631 -0.00001 0.01062 0.00000 0.01062 2.26693 D368 -1.94557 -0.00010 0.01027 0.00000 0.01027 -1.93530 D369 0.16027 0.00001 0.01247 0.00000 0.01247 0.17274 D370 3.08691 -0.00008 0.00734 0.00000 0.00733 3.09425 D371 -0.02041 -0.00001 0.00136 0.00000 0.00136 -0.01905 D372 -0.04985 0.00006 0.01306 0.00000 0.01306 -0.03679 D373 3.12601 0.00012 0.00709 0.00000 0.00708 3.13309 D374 -1.14106 0.00062 -0.00124 0.00000 -0.00125 -1.14231 D375 1.00558 0.00037 0.00093 0.00000 0.00093 1.00651 D376 3.10401 0.00044 0.00193 0.00000 0.00192 3.10593 D377 1.99450 0.00046 -0.00838 0.00000 -0.00839 1.98611 D378 -2.14205 0.00021 -0.00620 0.00000 -0.00621 -2.14826 D379 -0.04362 0.00028 -0.00521 0.00000 -0.00522 -0.04884 D380 1.15858 -0.00038 0.00096 0.00000 0.00096 1.15954 D381 -3.03932 -0.00040 0.00027 0.00000 0.00027 -3.03905 D382 -0.95800 -0.00038 0.00053 0.00000 0.00053 -0.95747 D383 -1.06443 0.00035 0.00145 0.00000 0.00146 -1.06297 D384 1.02087 0.00034 0.00076 0.00000 0.00076 1.02163 D385 3.10218 0.00035 0.00103 0.00000 0.00103 3.10321 D386 3.10381 0.00006 0.00018 0.00000 0.00018 3.10399 D387 -1.09408 0.00004 -0.00051 0.00000 -0.00052 -1.09460 D388 0.98724 0.00006 -0.00025 0.00000 -0.00025 0.98699 D389 0.04420 0.00008 -0.00469 0.00000 -0.00470 0.03950 D390 -3.09311 0.00025 -0.00169 0.00000 -0.00169 -3.09480 D391 -3.13648 0.00010 -0.00128 0.00000 -0.00128 -3.13776 D392 0.00939 0.00027 0.00173 0.00000 0.00173 0.01113 D393 -0.07363 -0.00037 0.00146 0.00000 0.00145 -0.07218 D394 3.08837 -0.00052 0.00011 0.00000 0.00011 3.08849 D395 3.10745 -0.00038 -0.00192 0.00000 -0.00192 3.10553 D396 -0.01373 -0.00053 -0.00326 0.00000 -0.00326 -0.01700 D397 -3.13873 0.00027 0.00346 0.00000 0.00347 -3.13527 D398 0.01161 0.00010 0.00458 0.00000 0.00458 0.01619 D399 -0.00138 0.00010 0.00050 0.00000 0.00050 -0.00088 D400 -3.13422 -0.00007 0.00162 0.00000 0.00162 -3.13261 D401 -0.00671 -0.00040 -0.00237 0.00000 -0.00237 -0.00908 D402 -3.12936 -0.00081 -0.01960 0.00000 -0.01963 3.13419 D403 3.12566 -0.00022 -0.00355 0.00000 -0.00354 3.12212 D404 0.00302 -0.00062 -0.02078 0.00000 -0.02081 -0.01779 D405 -0.99291 0.00009 -0.00482 0.00000 -0.00481 -0.99773 D406 1.10190 0.00011 -0.00477 0.00000 -0.00477 1.09713 D407 -3.09227 0.00008 -0.00553 0.00000 -0.00553 -3.09780 D408 2.15940 -0.00012 -0.00345 0.00000 -0.00345 2.15595 D409 -2.02898 -0.00011 -0.00340 0.00000 -0.00340 -2.03238 D410 0.06004 -0.00014 -0.00416 0.00000 -0.00416 0.05587 D411 -3.10835 0.00046 0.00231 0.00000 0.00231 -3.10604 D412 0.01309 0.00060 0.00361 0.00000 0.00361 0.01670 D413 0.01547 0.00084 0.01853 0.00000 0.01850 0.03397 D414 3.13690 0.00097 0.01984 0.00000 0.01981 -3.12648 D415 1.93446 0.00054 -0.01260 0.00000 -0.01260 1.92186 D416 -2.28265 0.00039 -0.01189 0.00000 -0.01189 -2.29453 D417 -0.23388 -0.00001 -0.01445 0.00000 -0.01445 -0.24833 D418 -1.18493 0.00006 -0.03282 0.00000 -0.03282 -1.21776 D419 0.88114 -0.00009 -0.03212 0.00000 -0.03211 0.84903 D420 2.92991 -0.00049 -0.03467 0.00000 -0.03467 2.89524 D421 2.01760 -0.00058 -0.04358 0.00000 -0.04358 1.97401 D422 -2.13562 -0.00048 -0.04884 0.00000 -0.04884 -2.18446 D423 -0.09648 -0.00031 -0.05350 0.00000 -0.05349 -0.14997 D424 -0.09454 -0.00025 -0.04268 0.00000 -0.04268 -0.13722 D425 2.03543 -0.00016 -0.04794 0.00000 -0.04794 1.98749 D426 -2.20862 0.00001 -0.05260 0.00000 -0.05259 -2.26121 D427 -2.11415 0.00006 -0.04150 0.00000 -0.04150 -2.15565 D428 0.01582 0.00015 -0.04675 0.00000 -0.04675 -0.03093 D429 2.05496 0.00032 -0.05141 0.00000 -0.05141 2.00355 D430 3.02759 -0.00160 0.00943 0.00000 0.00943 3.03703 D431 -0.16002 0.00070 0.03717 0.00000 0.03717 -0.12285 D432 0.86503 -0.00109 0.01803 0.00000 0.01803 0.88306 D433 -2.32258 0.00122 0.04576 0.00000 0.04576 -2.27682 D434 -1.10734 -0.00137 0.01786 0.00000 0.01786 -1.08948 D435 1.98824 0.00093 0.04560 0.00000 0.04559 2.03383 D436 -2.51812 0.00054 0.05186 0.00000 0.05186 -2.46626 D437 -0.39468 0.00026 0.04328 0.00000 0.04328 -0.35139 D438 1.69824 0.00057 0.04818 0.00000 0.04818 1.74642 D439 0.60073 -0.00007 0.04156 0.00000 0.04156 0.64229 D440 2.72418 -0.00035 0.03298 0.00000 0.03297 2.75716 D441 -1.46609 -0.00004 0.03787 0.00000 0.03787 -1.42821 D442 -2.70871 0.00002 0.02308 0.00000 0.02308 -2.68563 D443 -0.58080 -0.00012 0.02431 0.00000 0.02431 -0.55649 D444 1.51376 -0.00008 0.02562 0.00000 0.02562 1.53937 D445 0.42019 0.00022 0.03576 0.00000 0.03577 0.45595 D446 2.54810 0.00008 0.03699 0.00000 0.03699 2.58510 D447 -1.64053 0.00012 0.03830 0.00000 0.03830 -1.60222 D448 -1.88166 0.00003 0.07075 0.00000 0.07075 -1.81092 D449 0.22217 0.00040 0.07370 0.00000 0.07370 0.29587 D450 2.34170 0.00024 0.07552 0.00000 0.07552 2.41722 D451 1.24562 -0.00010 0.05400 0.00000 0.05399 1.29961 D452 -2.93373 0.00027 0.05695 0.00000 0.05695 -2.87678 D453 -0.81421 0.00011 0.05877 0.00000 0.05877 -0.75544 Item Value Threshold Converged? Maximum Force 0.004541 0.002500 NO RMS Force 0.000621 0.001667 YES Maximum Displacement 0.328441 0.010000 NO RMS Displacement 0.031116 0.006667 NO Predicted change in Energy=-6.734248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 17:53:51 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.739548 -1.711411 2.566523 2 1 0 16.381803 -2.048315 1.808546 3 6 0 15.048979 -0.446317 2.383770 4 1 0 15.085298 0.134303 3.312416 5 6 0 15.689975 0.345951 1.225473 6 1 0 15.824884 -0.341948 0.380684 7 1 0 14.991340 1.128970 0.912409 8 6 0 17.071445 0.935592 1.520276 9 1 0 17.719350 0.180756 1.968737 10 1 0 17.548265 1.260487 0.591255 11 16 0 17.119254 2.363031 2.688432 12 6 0 16.135839 3.578677 1.747533 13 1 0 15.085946 3.276020 1.715726 14 1 0 16.226427 4.530910 2.274061 15 1 0 16.532624 3.693909 0.734768 16 6 0 13.543721 -0.602104 2.073670 17 8 0 12.754874 0.332342 2.191742 18 7 0 21.673519 10.737766 -0.097497 19 1 0 21.461375 10.642299 -1.086184 20 6 0 21.310738 9.565758 0.701254 21 1 0 20.327519 9.703579 1.162769 22 6 0 21.299241 8.316991 -0.204779 23 1 0 22.294686 8.172751 -0.637756 24 1 0 21.063662 7.430600 0.391291 25 16 0 20.102924 8.389946 -1.591150 26 6 0 22.280177 9.294312 1.863715 27 8 0 21.852852 8.731958 2.875607 28 7 0 21.155871 9.320134 6.072017 29 1 0 20.187268 9.217350 5.798420 30 6 0 21.675746 8.355830 7.023711 31 1 0 21.910927 8.857724 7.969129 32 6 0 20.662005 7.220780 7.263547 33 1 0 20.497514 6.660676 6.337665 34 1 0 21.077969 6.540621 8.011195 35 16 0 19.027445 7.865073 7.816825 36 6 0 23.010075 7.735570 6.571426 37 8 0 23.853592 7.394632 7.410506 38 7 0 23.162159 7.538459 5.239788 39 1 0 22.533771 7.993746 4.574501 40 6 0 24.402041 6.979629 4.709382 41 1 0 24.758640 6.257573 5.450589 42 6 0 24.198421 6.287652 3.346942 43 1 0 23.895628 7.036879 2.613774 44 1 0 25.180085 5.923514 3.014858 45 6 0 23.197125 5.176176 3.337472 46 7 0 23.501547 3.858196 3.650430 47 1 0 24.407258 3.496650 3.909310 48 6 0 22.368952 3.114871 3.519964 49 1 0 22.318289 2.050231 3.691279 50 7 0 21.358440 3.879160 3.150126 51 6 0 21.858085 5.159219 3.034457 52 1 0 21.224728 5.986519 2.754279 53 6 0 25.429968 8.130501 4.611531 54 8 0 25.660501 8.746176 3.567064 55 26 0 19.453228 3.217895 2.855197 56 6 0 20.386173 -0.000810 3.586037 57 6 0 20.115795 2.650645 -0.441712 58 6 0 18.516496 6.446126 2.116742 59 6 0 18.845074 3.790625 6.157124 60 7 0 20.132103 1.643846 1.782802 61 6 0 20.379898 0.376266 2.241063 62 6 0 20.658908 -0.539100 1.135972 63 6 0 20.651239 0.224725 -0.000276 64 6 0 20.306357 1.580981 0.420109 65 6 0 20.885873 -0.263111 -1.402299 66 6 0 20.751587 -2.035989 1.257106 67 6 0 19.357636 -2.688655 1.424252 68 6 0 18.446878 -2.621975 0.167489 69 8 0 18.991454 -2.744179 -0.954605 70 8 0 17.194717 -2.496902 0.381447 71 7 0 19.322193 4.344101 1.156707 72 6 0 19.659040 3.930300 -0.105281 73 6 0 19.467970 4.995752 -1.063944 74 6 0 19.003825 6.082132 -0.348931 75 6 0 18.928671 5.652199 1.043344 76 6 0 19.738162 4.879882 -2.537468 77 6 0 18.629850 7.443357 -0.844726 78 6 0 17.527795 7.461727 -1.912963 79 7 0 18.751720 4.801936 3.930607 80 6 0 18.444571 6.054027 3.454162 81 6 0 18.059945 6.933449 4.538001 82 6 0 18.134074 6.180459 5.691089 83 6 0 18.584383 4.853455 5.285021 84 6 0 17.705248 8.383382 4.363879 85 6 0 17.845843 6.568429 7.109291 86 6 0 16.426199 7.101281 7.356184 87 7 0 19.597945 2.116241 4.537953 88 6 0 19.320983 2.532763 5.812883 89 6 0 19.603822 1.472946 6.774797 90 6 0 20.058285 0.400315 6.059218 91 6 0 20.033915 0.822022 4.653614 92 6 0 19.400939 1.591564 8.256162 93 6 0 20.500928 -0.948549 6.545346 94 6 0 19.553036 -2.125146 6.190887 95 6 0 20.156159 -3.167927 5.178099 96 8 0 19.439620 -4.176904 4.983213 97 8 0 21.272142 -2.877572 4.657482 98 1 0 19.963329 2.433446 8.685355 99 1 0 18.343543 1.750347 8.510921 100 1 0 19.725465 0.681307 8.769261 101 1 0 18.454100 8.898861 3.746521 102 1 0 16.735804 8.516521 3.862066 103 1 0 17.653214 8.904143 5.324205 104 1 0 20.624353 4.264959 -2.731252 105 1 0 18.901824 4.406586 -3.072217 106 1 0 19.915833 5.859532 -2.990014 107 1 0 20.403811 -1.243674 -1.516825 108 1 0 20.497939 0.424790 -2.160291 109 1 0 21.962207 -0.385600 -1.605281 110 1 0 19.261779 -2.673194 7.095699 111 1 0 18.614665 -1.754393 5.759905 112 1 0 16.220854 8.005325 6.776289 113 1 0 15.702310 6.335331 7.057442 114 1 0 16.269943 7.329187 8.417589 115 1 0 17.821460 6.907071 -2.808408 116 1 0 16.630118 6.985421 -1.504109 117 1 0 17.274508 8.487746 -2.206689 118 1 0 19.508222 -3.745923 1.681585 119 1 0 18.843879 -2.251562 2.285936 120 1 0 21.464844 -1.209661 6.088038 121 1 0 20.653835 -0.895253 7.631442 122 1 0 21.210312 -2.448716 0.352529 123 1 0 21.360283 -2.322381 2.123479 124 1 0 18.667749 3.954481 7.214770 125 1 0 18.228109 7.470369 1.902904 126 1 0 20.307315 2.466709 -1.492952 127 1 0 20.691530 -1.019969 3.827119 128 1 0 17.979613 5.695692 7.750292 129 1 0 18.296049 8.062540 -0.008933 130 6 0 15.584258 -2.430682 3.719847 131 8 0 14.842052 -2.060918 4.634570 132 6 0 16.360729 -3.736360 3.762995 133 1 0 15.736998 -4.491430 4.253202 134 1 0 16.636332 -4.073257 2.758359 135 1 0 17.293484 -3.652169 4.341006 136 7 0 13.182810 -1.816812 1.570233 137 1 0 13.842070 -2.580085 1.641912 138 1 0 12.197408 -2.016483 1.482980 139 6 0 21.560750 12.005857 0.424911 140 8 0 21.448131 12.220508 1.624090 141 6 0 21.586549 13.128270 -0.604374 142 1 0 21.953940 14.038404 -0.126424 143 1 0 22.209469 12.888246 -1.472442 144 1 0 20.565953 13.317542 -0.959831 145 7 0 23.577456 9.591963 1.648332 146 1 0 24.288431 9.371041 2.350683 147 1 0 23.833168 10.128873 0.832960 148 6 0 21.795564 10.511165 5.861354 149 8 0 22.915752 10.729620 6.317978 150 6 0 21.049926 11.513738 4.999536 151 1 0 21.484786 11.542349 3.995751 152 1 0 19.984451 11.283849 4.897511 153 1 0 21.166453 12.506347 5.443322 154 7 0 26.037791 8.416932 5.791856 155 1 0 25.577776 8.075087 6.637441 156 1 0 26.504062 9.314710 5.841962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333330 0.0149178 0.0135309 Leave Link 202 at Tue Apr 1 17:53:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18759.1403589843 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 17:53:51 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75192 LenP2D= 218473. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1315 1300 1300 1300 1315 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 17:53:55 2025, MaxMem= 4026531840 cpu: 61.6 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 17:53:55 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.004475 0.011173 -0.004535 Rot= 1.000000 0.000006 0.000031 0.000171 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98946756216 Leave Link 401 at Tue Apr 1 17:54:05 2025, MaxMem= 4026531840 cpu: 188.3 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87022623145 DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87022623145 IErMin= 1 ErrMin= 2.56D-03 ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-03 BMatP= 5.47D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.835 Goal= None Shift= 0.000 GapD= 0.835 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.53D-05 MaxDP=1.07D-02 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.53D-05 CP: 1.00D+00 E= -5072.88034390365 Delta-E= -0.010117672198 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88034390365 IErMin= 2 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 5.47D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: -0.602D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.600D-01 0.106D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=2.31D-03 DE=-1.01D-02 OVMax= 7.50D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 1.06D+00 E= -5072.88023999894 Delta-E= 0.000103904706 Rises=F Damp=F DIIS: error= 4.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88034390365 IErMin= 2 ErrMin= 2.47D-04 ErrMax= 4.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 Coeff-Com: -0.516D-01 0.697D+00 0.355D+00 Coeff-En: 0.000D+00 0.648D+00 0.352D+00 Coeff: -0.164D-01 0.663D+00 0.353D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.84D-03 DE= 1.04D-04 OVMax= 8.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.65D-06 CP: 1.00D+00 1.08D+00 3.11D-01 E= -5072.88047058726 Delta-E= -0.000230588321 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88047058726 IErMin= 4 ErrMin= 2.05D-04 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-05 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.257D-01 0.305D+00 0.262D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.151D+00 0.849D+00 Coeff: -0.256D-01 0.304D+00 0.262D+00 0.460D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=6.29D-04 DE=-2.31D-04 OVMax= 3.89D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 1.00D+00 1.08D+00 4.58D-01 4.64D-01 E= -5072.88049730922 Delta-E= -0.000026721962 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88049730922 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 3.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.117D-01 0.124D+00 0.154D+00 0.384D+00 0.349D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.248D+00 0.752D+00 Coeff: -0.117D-01 0.124D+00 0.153D+00 0.384D+00 0.350D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=5.54D-04 DE=-2.67D-05 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.08D+00 4.48D-01 5.84D-01 4.85D-01 E= -5072.88050536039 Delta-E= -0.000008051164 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88050536039 IErMin= 6 ErrMin= 8.59D-05 ErrMax= 8.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.489D-01 0.833D-01 0.247D+00 0.311D+00 0.315D+00 Coeff: -0.520D-02 0.489D-01 0.833D-01 0.247D+00 0.311D+00 0.315D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.98D-04 DE=-8.05D-06 OVMax= 6.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.55D-07 CP: 1.00D+00 1.08D+00 4.43D-01 6.31D-01 5.07D-01 CP: 4.99D-01 E= -5072.88050699090 Delta-E= -0.000001630509 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88050699090 IErMin= 7 ErrMin= 3.18D-05 ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.464D-02 0.276D-01 0.107D+00 0.180D+00 0.291D+00 Coeff-Com: 0.391D+00 Coeff: -0.106D-02 0.464D-02 0.276D-01 0.107D+00 0.180D+00 0.291D+00 Coeff: 0.391D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.24D-07 MaxDP=1.33D-04 DE=-1.63D-06 OVMax= 3.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.02D-07 CP: 1.00D+00 1.08D+00 4.54D-01 6.21D-01 5.62D-01 CP: 5.42D-01 4.89D-01 E= -5072.88050752812 Delta-E= -0.000000537224 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88050752812 IErMin= 8 ErrMin= 5.25D-06 ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 6.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.833D-02-0.204D-03 0.171D-01 0.514D-01 0.125D+00 Coeff-Com: 0.257D+00 0.558D+00 Coeff: 0.441D-03-0.833D-02-0.204D-03 0.171D-01 0.514D-01 0.125D+00 Coeff: 0.257D+00 0.558D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=7.40D-05 DE=-5.37D-07 OVMax= 1.10D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.08D+00 4.53D-01 6.29D-01 5.62D-01 CP: 5.85D-01 6.00D-01 8.95D-01 E= -5072.88050759407 Delta-E= -0.000000065953 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88050759407 IErMin= 9 ErrMin= 2.79D-06 ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 4.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-03-0.573D-02-0.358D-02-0.315D-02 0.872D-02 0.386D-01 Coeff-Com: 0.106D+00 0.338D+00 0.521D+00 Coeff: 0.403D-03-0.573D-02-0.358D-02-0.315D-02 0.872D-02 0.386D-01 Coeff: 0.106D+00 0.338D+00 0.521D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=4.59D-05 DE=-6.60D-08 OVMax= 7.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.08D+00 4.53D-01 6.29D-01 5.71D-01 CP: 5.95D-01 6.37D-01 1.11D+00 1.03D+00 E= -5072.88050761333 Delta-E= -0.000000019252 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88050761333 IErMin=10 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 8.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-04 0.631D-04-0.218D-02-0.976D-02-0.173D-01-0.307D-01 Coeff-Com: -0.461D-01-0.275D-01 0.346D+00 0.788D+00 Coeff: 0.647D-04 0.631D-04-0.218D-02-0.976D-02-0.173D-01-0.307D-01 Coeff: -0.461D-01-0.275D-01 0.346D+00 0.788D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=6.71D-05 DE=-1.93D-08 OVMax= 1.07D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 1.00D+00 1.08D+00 4.53D-01 6.30D-01 5.74D-01 CP: 6.15D-01 6.84D-01 1.33D+00 1.52D+00 1.15D+00 E= -5072.88050762948 Delta-E= -0.000000016153 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88050762948 IErMin=11 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.353D-02 0.463D-03-0.570D-02-0.188D-01-0.479D-01 Coeff-Com: -0.991D-01-0.226D+00-0.361D-01 0.627D+00 0.803D+00 Coeff: -0.189D-03 0.353D-02 0.463D-03-0.570D-02-0.188D-01-0.479D-01 Coeff: -0.991D-01-0.226D+00-0.361D-01 0.627D+00 0.803D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=7.12D-05 DE=-1.62D-08 OVMax= 1.10D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.08D+00 4.53D-01 6.31D-01 5.79D-01 CP: 6.29D-01 7.28D-01 1.58D+00 1.94D+00 1.78D+00 CP: 1.10D+00 E= -5072.88050763984 Delta-E= -0.000000010357 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88050763984 IErMin=12 ErrMin= 7.03D-07 ErrMax= 7.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.229D-02 0.916D-03-0.840D-03-0.690D-02-0.221D-01 Coeff-Com: -0.493D-01-0.139D+00-0.134D+00 0.156D+00 0.527D+00 0.666D+00 Coeff: -0.143D-03 0.229D-02 0.916D-03-0.840D-03-0.690D-02-0.221D-01 Coeff: -0.493D-01-0.139D+00-0.134D+00 0.156D+00 0.527D+00 0.666D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=3.44D-05 DE=-1.04D-08 OVMax= 4.92D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.08D+00 4.53D-01 6.32D-01 5.81D-01 CP: 6.34D-01 7.49D-01 1.68D+00 2.18D+00 2.02D+00 CP: 1.44D+00 9.03D-01 E= -5072.88050764318 Delta-E= -0.000000003343 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88050764318 IErMin=13 ErrMin= 4.35D-07 ErrMax= 4.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-04 0.524D-03 0.463D-03 0.104D-02 0.656D-03-0.125D-02 Coeff-Com: -0.522D-02-0.297D-01-0.816D-01-0.772D-01 0.130D+00 0.458D+00 Coeff-Com: 0.604D+00 Coeff: -0.423D-04 0.524D-03 0.463D-03 0.104D-02 0.656D-03-0.125D-02 Coeff: -0.522D-02-0.297D-01-0.816D-01-0.772D-01 0.130D+00 0.458D+00 Coeff: 0.604D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.46D-05 DE=-3.34D-09 OVMax= 1.74D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.08D+00 4.53D-01 6.32D-01 5.82D-01 CP: 6.38D-01 7.56D-01 1.72D+00 2.26D+00 2.14D+00 CP: 1.55D+00 1.14D+00 8.74D-01 E= -5072.88050764436 Delta-E= -0.000000001186 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88050764436 IErMin=14 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-05-0.134D-03 0.983D-04 0.795D-03 0.181D-02 0.362D-02 Coeff-Com: 0.680D-02 0.975D-02-0.238D-01-0.806D-01-0.259D-01 0.151D+00 Coeff-Com: 0.382D+00 0.574D+00 Coeff: 0.188D-05-0.134D-03 0.983D-04 0.795D-03 0.181D-02 0.362D-02 Coeff: 0.680D-02 0.975D-02-0.238D-01-0.806D-01-0.259D-01 0.151D+00 Coeff: 0.382D+00 0.574D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=4.67D-06 DE=-1.19D-09 OVMax= 5.36D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.73D-09 CP: 1.00D+00 1.08D+00 4.53D-01 6.32D-01 5.82D-01 CP: 6.38D-01 7.59D-01 1.73D+00 2.28D+00 2.17D+00 CP: 1.61D+00 1.21D+00 1.03D+00 8.82D-01 E= -5072.88050764343 Delta-E= 0.000000000939 Rises=F Damp=F DIIS: error= 7.13D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88050764436 IErMin=15 ErrMin= 7.13D-08 ErrMax= 7.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 3.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-05-0.169D-03-0.180D-04 0.298D-03 0.984D-03 0.239D-02 Coeff-Com: 0.498D-02 0.110D-01-0.298D-03-0.349D-01-0.377D-01 0.120D-01 Coeff-Com: 0.124D+00 0.335D+00 0.582D+00 Coeff: 0.828D-05-0.169D-03-0.180D-04 0.298D-03 0.984D-03 0.239D-02 Coeff: 0.498D-02 0.110D-01-0.298D-03-0.349D-01-0.377D-01 0.120D-01 Coeff: 0.124D+00 0.335D+00 0.582D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=1.98D-06 DE= 9.39D-10 OVMax= 2.53D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.57D-09 CP: 1.00D+00 1.08D+00 4.53D-01 6.32D-01 5.82D-01 CP: 6.39D-01 7.59D-01 1.74D+00 2.29D+00 2.18D+00 CP: 1.63D+00 1.24D+00 1.09D+00 1.10D+00 1.02D+00 E= -5072.88050764284 Delta-E= 0.000000000586 Rises=F Damp=F DIIS: error= 5.88D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88050764436 IErMin=16 ErrMin= 5.88D-08 ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 6.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-05-0.756D-04-0.474D-04-0.708D-04 0.671D-04 0.418D-03 Coeff-Com: 0.123D-02 0.465D-02 0.889D-02 0.436D-02-0.192D-01-0.494D-01 Coeff-Com: -0.519D-01 0.386D-01 0.455D+00 0.607D+00 Coeff: 0.545D-05-0.756D-04-0.474D-04-0.708D-04 0.671D-04 0.418D-03 Coeff: 0.123D-02 0.465D-02 0.889D-02 0.436D-02-0.192D-01-0.494D-01 Coeff: -0.519D-01 0.386D-01 0.455D+00 0.607D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.44D-09 MaxDP=1.73D-06 DE= 5.86D-10 OVMax= 2.10D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.38D-09 CP: 1.00D+00 1.08D+00 4.53D-01 6.32D-01 5.82D-01 CP: 6.39D-01 7.60D-01 1.74D+00 2.29D+00 2.18D+00 CP: 1.64D+00 1.26D+00 1.16D+00 1.24D+00 1.49D+00 CP: 8.71D-01 E= -5072.88050764366 Delta-E= -0.000000000815 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -5072.88050764436 IErMin=17 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 3.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-06 0.221D-04-0.332D-04-0.222D-03-0.464D-03-0.901D-03 Coeff-Com: -0.153D-02-0.180D-02 0.785D-02 0.224D-01 0.314D-02-0.500D-01 Coeff-Com: -0.111D+00-0.142D+00 0.965D-01 0.546D+00 0.632D+00 Coeff: 0.502D-06 0.221D-04-0.332D-04-0.222D-03-0.464D-03-0.901D-03 Coeff: -0.153D-02-0.180D-02 0.785D-02 0.224D-01 0.314D-02-0.500D-01 Coeff: -0.111D+00-0.142D+00 0.965D-01 0.546D+00 0.632D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=1.63D-06 DE=-8.15D-10 OVMax= 1.84D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.27D-09 CP: 1.00D+00 1.08D+00 4.53D-01 6.32D-01 5.82D-01 CP: 6.39D-01 7.60D-01 1.74D+00 2.29D+00 2.19D+00 CP: 1.64D+00 1.28D+00 1.21D+00 1.40D+00 1.78D+00 CP: 1.41D+00 9.14D-01 E= -5072.88050764334 Delta-E= 0.000000000320 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=14 EnMin= -5072.88050764436 IErMin=18 ErrMin= 2.33D-08 ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 1.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-05 0.519D-04-0.340D-05-0.136D-03-0.390D-03-0.884D-03 Coeff-Com: -0.178D-02-0.362D-02 0.180D-02 0.153D-01 0.116D-01-0.152D-01 Coeff-Com: -0.612D-01-0.127D+00-0.144D+00 0.134D+00 0.477D+00 0.715D+00 Coeff: -0.211D-05 0.519D-04-0.340D-05-0.136D-03-0.390D-03-0.884D-03 Coeff: -0.178D-02-0.362D-02 0.180D-02 0.153D-01 0.116D-01-0.152D-01 Coeff: -0.612D-01-0.127D+00-0.144D+00 0.134D+00 0.477D+00 0.715D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=1.27D-06 DE= 3.20D-10 OVMax= 1.45D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 7.28D-10 CP: 1.00D+00 1.08D+00 4.53D-01 6.32D-01 5.82D-01 CP: 6.39D-01 7.60D-01 1.74D+00 2.29D+00 2.19D+00 CP: 1.65D+00 1.30D+00 1.25D+00 1.51D+00 2.07D+00 CP: 1.66D+00 1.32D+00 1.07D+00 E= -5072.88050764472 Delta-E= -0.000000001386 Rises=F Damp=F DIIS: error= 9.94D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -5072.88050764472 IErMin=19 ErrMin= 9.94D-09 ErrMax= 9.94D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-05 0.280D-04 0.762D-05-0.240D-04-0.117D-03-0.323D-03 Coeff-Com: -0.724D-03-0.188D-02-0.124D-02 0.326D-02 0.689D-02 0.546D-02 Coeff-Com: -0.610D-02-0.405D-01-0.128D+00-0.831D-01 0.123D+00 0.481D+00 Coeff-Com: 0.642D+00 Coeff: -0.158D-05 0.280D-04 0.762D-05-0.240D-04-0.117D-03-0.323D-03 Coeff: -0.724D-03-0.188D-02-0.124D-02 0.326D-02 0.689D-02 0.546D-02 Coeff: -0.610D-02-0.405D-01-0.128D+00-0.831D-01 0.123D+00 0.481D+00 Coeff: 0.642D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.29D-09 MaxDP=6.14D-07 DE=-1.39D-09 OVMax= 7.34D-07 SCF Done: E(RB3LYP) = -5072.88050764 A.U. after 19 cycles NFock= 19 Conv=0.13D-08 -V/T= 2.0158 KE= 4.994031241228D+03 PE=-4.950222997451D+04 EE= 2.067617786665D+04 Leave Link 502 at Tue Apr 1 18:01:23 2025, MaxMem= 4026531840 cpu: 7854.1 elap: 437.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 18:01:23 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75192 LenP2D= 218473. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 18:01:24 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 18:01:24 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 18:02:42 2025, MaxMem= 4026531840 cpu: 1399.8 elap: 77.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.05074415D+01 5.36320340D-01-1.30291964D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000209082 0.000283322 0.000161240 2 1 -0.000332235 -0.000071453 -0.000087491 3 6 0.000162269 -0.000417981 0.000145904 4 1 -0.000097690 -0.000029801 -0.000016783 5 6 0.000087080 0.000119064 -0.000215498 6 1 0.000053762 0.000093677 -0.000058694 7 1 -0.000016565 0.000039318 -0.000069813 8 6 -0.000019022 -0.000067361 -0.000118749 9 1 -0.000115691 -0.000046816 0.000043063 10 1 0.000011363 -0.000045845 0.000059813 11 16 0.000023512 -0.000168444 0.000103514 12 6 0.000037720 0.000044367 0.000014934 13 1 -0.000022900 -0.000004065 -0.000038111 14 1 -0.000011856 0.000017244 0.000014880 15 1 -0.000018247 0.000003813 0.000013358 16 6 -0.000101209 0.000806469 -0.000295971 17 8 0.000235673 -0.000300830 0.000222280 18 7 -0.000109883 -0.000276524 0.000047724 19 1 0.000157962 0.000051227 0.000089602 20 6 0.000122498 0.000145976 -0.000162152 21 1 0.000048258 -0.000066605 0.000036420 22 6 -0.000008571 0.000120309 -0.000018629 23 1 0.000000039 -0.000057021 -0.000046489 24 1 -0.000014865 -0.000017751 0.000034468 25 16 -0.000245323 -0.000097021 0.000001937 26 6 0.000285874 0.000526506 0.000211014 27 8 -0.000058591 -0.000273511 0.000099981 28 7 -0.000048674 0.000348484 0.000063040 29 1 -0.000148824 -0.000071915 -0.000051080 30 6 -0.000122756 -0.000034676 0.000382174 31 1 0.000037145 -0.000058131 0.000004574 32 6 0.000082509 -0.000085810 -0.000163818 33 1 -0.000004480 0.000048552 0.000021796 34 1 -0.000041222 -0.000045113 -0.000023194 35 16 0.000155084 0.000255474 0.000038502 36 6 0.000173109 0.000245440 0.000218535 37 8 -0.000217586 -0.000231674 -0.000311819 38 7 0.000010471 0.000002268 -0.000147620 39 1 0.000023188 0.000077698 0.000016728 40 6 0.000269922 -0.000059207 0.000096194 41 1 0.000059658 0.000027571 0.000042613 42 6 -0.000007937 -0.000025982 -0.000000823 43 1 0.000019656 0.000047508 0.000039739 44 1 -0.000064608 0.000002453 -0.000021994 45 6 -0.000165635 0.000120398 0.000146074 46 7 0.000019152 -0.000212730 -0.000038381 47 1 0.000024443 0.000030722 -0.000042166 48 6 0.000118045 0.000162438 -0.000034844 49 1 -0.000029437 0.000006317 0.000021134 50 7 0.000042259 -0.000316446 0.000133575 51 6 0.000029364 0.000076841 -0.000036210 52 1 -0.000008329 -0.000020265 -0.000043819 53 6 -0.000607935 0.000515057 -0.000222318 54 8 0.000094105 -0.000163321 -0.000059019 55 26 -0.000178358 0.000395742 -0.000332529 56 6 0.000032273 -0.000136666 -0.000485039 57 6 -0.000025783 -0.000077524 -0.000350585 58 6 -0.000051071 -0.000029102 0.000243793 59 6 -0.000013526 -0.000029196 0.000046483 60 7 -0.000090290 -0.000120056 0.000308443 61 6 -0.000115306 0.000506405 0.000967879 62 6 0.000243468 -0.000378683 -0.001227206 63 6 -0.001027158 -0.001034649 0.000504254 64 6 0.000405891 -0.000008065 -0.000110865 65 6 0.003343655 -0.001235450 0.001905941 66 6 -0.000216525 0.000053765 0.000173488 67 6 -0.000261316 0.000278287 -0.000150170 68 6 0.001684778 -0.000397510 -0.000982855 69 8 -0.000314089 0.000035589 0.000731134 70 8 -0.001008744 0.000325097 0.000522984 71 7 0.000009922 -0.000135376 0.000123971 72 6 0.000069734 0.000168115 -0.000012200 73 6 -0.000065429 -0.000043479 0.000033472 74 6 0.000138593 0.000111944 -0.000010341 75 6 0.000010556 0.000050595 -0.000245651 76 6 -0.000003612 -0.000003696 0.000021926 77 6 0.000261272 -0.000060355 0.000142459 78 6 0.000014098 0.000085473 -0.000153179 79 7 0.000273395 -0.000076322 0.000153327 80 6 0.000016906 -0.000065153 -0.000353305 81 6 -0.000055409 0.000000202 0.000137143 82 6 -0.000000006 0.000087454 -0.000016948 83 6 -0.000009806 0.000051485 -0.000133579 84 6 -0.000094630 0.000027228 0.000022364 85 6 -0.000159005 -0.000149958 -0.000009408 86 6 0.000059318 0.000046722 -0.000005316 87 7 0.000019903 -0.000335033 -0.000050413 88 6 -0.000008943 0.000140240 0.000003366 89 6 0.000003705 0.000065593 0.000086938 90 6 0.000045328 -0.000109906 -0.000315832 91 6 0.000017914 0.000336137 0.000292354 92 6 -0.000036176 -0.000018353 0.000023708 93 6 -0.000000287 -0.000013289 0.000199969 94 6 0.000150766 -0.000118953 0.000065643 95 6 -0.000581717 0.000117577 -0.000688275 96 8 0.000220917 0.000171398 0.000499873 97 8 0.000376139 0.000053538 0.000192437 98 1 0.000003019 -0.000005218 0.000014085 99 1 0.000012466 -0.000004788 -0.000015844 100 1 -0.000015261 0.000002330 0.000000516 101 1 -0.000005938 -0.000017622 0.000002808 102 1 -0.000012634 0.000014726 0.000011481 103 1 0.000056918 -0.000022935 -0.000018813 104 1 -0.000000929 -0.000016069 0.000002280 105 1 0.000009596 0.000007564 -0.000006838 106 1 -0.000007978 0.000033306 0.000000484 107 1 -0.001402972 0.001888733 -0.001552040 108 1 -0.001865924 0.000055124 -0.000235939 109 1 -0.000199311 0.000596762 0.000037073 110 1 0.000034813 -0.000051655 0.000018607 111 1 -0.000007910 -0.000089923 -0.000004233 112 1 -0.000000193 -0.000013345 -0.000000301 113 1 -0.000001663 -0.000009767 0.000004258 114 1 0.000004054 -0.000007029 0.000003281 115 1 0.000002626 0.000006057 0.000004162 116 1 -0.000009341 0.000012317 0.000004980 117 1 -0.000009684 0.000002807 0.000004858 118 1 0.000080772 0.000040157 0.000115400 119 1 -0.000098892 -0.000019568 0.000052924 120 1 -0.000053056 -0.000004405 -0.000016891 121 1 0.000018369 0.000063383 0.000012783 122 1 0.000129336 -0.000007037 0.000434247 123 1 0.000047179 -0.000030705 -0.000126027 124 1 0.000022968 0.000015549 0.000011922 125 1 0.000025541 -0.000038448 0.000011613 126 1 0.000199859 -0.000486832 -0.000252433 127 1 -0.000079135 0.000005175 0.000084473 128 1 -0.000013003 -0.000024577 0.000035400 129 1 -0.000016291 -0.000042480 -0.000015128 130 6 -0.000251884 -0.000014243 -0.000408665 131 8 0.000119432 0.000002093 0.000048752 132 6 0.000411233 -0.000201053 -0.000475621 133 1 0.000059088 -0.000098095 0.000171805 134 1 -0.000077998 0.000044207 0.000147955 135 1 -0.000302530 0.000057918 0.000121773 136 7 0.000184930 -0.000337569 0.000241946 137 1 -0.000073525 -0.000017379 -0.000081827 138 1 0.000064697 0.000038342 -0.000108276 139 6 -0.000508279 0.000134869 0.000180259 140 8 0.000146345 -0.000119047 -0.000010703 141 6 -0.000167860 0.000018994 -0.000055916 142 1 0.000161107 -0.000024448 0.000004542 143 1 0.000043484 -0.000001389 -0.000018243 144 1 0.000069394 0.000022780 -0.000038579 145 7 -0.000154708 -0.000044583 0.000331815 146 1 -0.000160452 -0.000088516 -0.000247150 147 1 0.000080581 -0.000124328 -0.000085877 148 6 0.000505947 -0.001021417 -0.001333692 149 8 -0.000298603 0.000415729 0.000641706 150 6 0.000063804 -0.000000309 -0.000122022 151 1 -0.000046491 -0.000089138 -0.000103667 152 1 0.000034794 0.000078828 0.000357040 153 1 -0.000078195 0.000246569 0.000008711 154 7 0.000305017 -0.000430604 0.000048549 155 1 0.000075612 0.000147005 0.000058606 156 1 -0.000086816 0.000069170 0.000134657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343655 RMS 0.000341029 Leave Link 716 at Tue Apr 1 18:02:42 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003495319 RMS 0.000334466 Search for a local minimum. Step number 46 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33447D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 44 45 46 DE= -6.60D-04 DEPred=-6.73D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 1.9027D+00 1.0553D+00 Trust test= 9.80D-01 RLast= 3.52D-01 DXMaxT set to 1.13D+00 ITU= 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 ITU= 0 -1 1 -1 -1 0 Eigenvalues --- 0.00019 0.00084 0.00107 0.00231 0.00236 Eigenvalues --- 0.00254 0.00259 0.00268 0.00285 0.00318 Eigenvalues --- 0.00320 0.00353 0.00370 0.00408 0.00422 Eigenvalues --- 0.00453 0.00511 0.00549 0.00568 0.00636 Eigenvalues --- 0.00689 0.00707 0.00762 0.00770 0.00782 Eigenvalues --- 0.00797 0.00891 0.00914 0.00945 0.01007 Eigenvalues --- 0.01025 0.01084 0.01110 0.01128 0.01229 Eigenvalues --- 0.01245 0.01259 0.01320 0.01345 0.01374 Eigenvalues --- 0.01395 0.01419 0.01423 0.01458 0.01483 Eigenvalues --- 0.01492 0.01524 0.01554 0.01565 0.01588 Eigenvalues --- 0.01615 0.01620 0.01626 0.01670 0.01697 Eigenvalues --- 0.01743 0.01796 0.01831 0.01871 0.01920 Eigenvalues --- 0.01936 0.01957 0.01962 0.01967 0.01990 Eigenvalues --- 0.01998 0.02025 0.02044 0.02068 0.02074 Eigenvalues --- 0.02116 0.02123 0.02146 0.02158 0.02177 Eigenvalues --- 0.02204 0.02237 0.02263 0.02294 0.02323 Eigenvalues --- 0.02379 0.02451 0.02458 0.02495 0.02620 Eigenvalues --- 0.02680 0.02828 0.02957 0.03058 0.03245 Eigenvalues --- 0.03323 0.03451 0.03498 0.03616 0.03679 Eigenvalues --- 0.03879 0.03942 0.04151 0.04246 0.04264 Eigenvalues --- 0.04332 0.04422 0.04522 0.04633 0.04713 Eigenvalues --- 0.04744 0.04834 0.04917 0.04991 0.05049 Eigenvalues --- 0.05083 0.05138 0.05169 0.05263 0.05340 Eigenvalues --- 0.05353 0.05357 0.05405 0.05469 0.05509 Eigenvalues --- 0.05615 0.05671 0.05673 0.05682 0.05701 Eigenvalues --- 0.05827 0.05859 0.05957 0.06049 0.06186 Eigenvalues --- 0.06335 0.06516 0.06620 0.06730 0.06856 Eigenvalues --- 0.06884 0.06954 0.07011 0.07015 0.07048 Eigenvalues --- 0.07049 0.07070 0.07078 0.07161 0.07183 Eigenvalues --- 0.07184 0.07202 0.07228 0.07364 0.07447 Eigenvalues --- 0.07468 0.07523 0.07615 0.07955 0.07998 Eigenvalues --- 0.08156 0.08770 0.08990 0.09148 0.09589 Eigenvalues --- 0.09598 0.09747 0.09779 0.09822 0.09957 Eigenvalues --- 0.10192 0.10726 0.11213 0.11524 0.11641 Eigenvalues --- 0.11855 0.12198 0.12595 0.12902 0.13039 Eigenvalues --- 0.13143 0.13347 0.13445 0.13473 0.13561 Eigenvalues --- 0.13611 0.14112 0.14317 0.14715 0.15156 Eigenvalues --- 0.15289 0.15334 0.15527 0.15809 0.15878 Eigenvalues --- 0.15895 0.15941 0.15945 0.15971 0.15982 Eigenvalues --- 0.15990 0.15994 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16006 0.16007 0.16009 0.16014 Eigenvalues --- 0.16022 0.16038 0.16053 0.16056 0.16080 Eigenvalues --- 0.16089 0.16133 0.16188 0.16205 0.16388 Eigenvalues --- 0.16435 0.16537 0.16745 0.17263 0.17559 Eigenvalues --- 0.17665 0.17773 0.18053 0.18383 0.18810 Eigenvalues --- 0.18832 0.19162 0.19359 0.19425 0.19923 Eigenvalues --- 0.19942 0.20000 0.20428 0.20643 0.21155 Eigenvalues --- 0.21313 0.21712 0.22076 0.22247 0.22530 Eigenvalues --- 0.22614 0.22797 0.22870 0.22986 0.23008 Eigenvalues --- 0.23429 0.23556 0.23596 0.23711 0.23758 Eigenvalues --- 0.23804 0.23827 0.23867 0.24194 0.24236 Eigenvalues --- 0.24255 0.24357 0.24504 0.24652 0.24779 Eigenvalues --- 0.24817 0.24834 0.24856 0.24900 0.24925 Eigenvalues --- 0.24940 0.24952 0.24956 0.24967 0.24971 Eigenvalues --- 0.24982 0.24990 0.24993 0.25016 0.25020 Eigenvalues --- 0.25034 0.25067 0.25099 0.25362 0.25488 Eigenvalues --- 0.26029 0.26643 0.26912 0.27076 0.27293 Eigenvalues --- 0.27790 0.27953 0.28110 0.28175 0.28365 Eigenvalues --- 0.28424 0.28636 0.28666 0.28722 0.29152 Eigenvalues --- 0.29512 0.29688 0.29747 0.30220 0.30580 Eigenvalues --- 0.30714 0.30972 0.31398 0.31626 0.31675 Eigenvalues --- 0.31992 0.32144 0.32404 0.32442 0.32509 Eigenvalues --- 0.32551 0.32697 0.32883 0.33377 0.33629 Eigenvalues --- 0.33848 0.33866 0.33878 0.33893 0.33927 Eigenvalues --- 0.33939 0.33946 0.33954 0.33961 0.33973 Eigenvalues --- 0.33975 0.33988 0.34019 0.34045 0.34135 Eigenvalues --- 0.34143 0.34171 0.34175 0.34210 0.34225 Eigenvalues --- 0.34238 0.34248 0.34265 0.34273 0.34307 Eigenvalues --- 0.34319 0.34332 0.34336 0.34344 0.34349 Eigenvalues --- 0.34367 0.34373 0.34373 0.34410 0.34415 Eigenvalues --- 0.34422 0.34427 0.34439 0.34447 0.34453 Eigenvalues --- 0.34467 0.34485 0.34522 0.34530 0.34567 Eigenvalues --- 0.34604 0.34609 0.34639 0.34647 0.34670 Eigenvalues --- 0.34691 0.34735 0.34748 0.34778 0.35012 Eigenvalues --- 0.35286 0.35435 0.35471 0.35586 0.35619 Eigenvalues --- 0.35685 0.36119 0.36180 0.36319 0.36667 Eigenvalues --- 0.37294 0.37451 0.37599 0.37796 0.38112 Eigenvalues --- 0.38877 0.39328 0.39533 0.40491 0.41020 Eigenvalues --- 0.41403 0.41736 0.41961 0.43057 0.43615 Eigenvalues --- 0.44083 0.44499 0.44669 0.45156 0.45206 Eigenvalues --- 0.45371 0.45472 0.45711 0.45904 0.45965 Eigenvalues --- 0.46001 0.46044 0.46079 0.46737 0.47636 Eigenvalues --- 0.48276 0.48510 0.48551 0.48927 0.49022 Eigenvalues --- 0.49233 0.49793 0.49980 0.50888 0.51311 Eigenvalues --- 0.51830 0.52063 0.52396 0.52684 0.52960 Eigenvalues --- 0.53816 0.54490 0.56920 0.58548 0.66518 Eigenvalues --- 0.70387 0.71253 0.76571 0.82490 0.82678 Eigenvalues --- 0.84829 0.88299 0.89713 0.91003 0.91135 Eigenvalues --- 0.91588 0.92230 0.93016 1.34688 1.51761 Eigenvalues --- 4.79690 26.39352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 RFO step: Lambda=-1.59831373D-03. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -6.60D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2455743480D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 1.80D-05 Info= 0 Equed=N FErr= 1.23D-11 BErr= 9.25D-17 Point number 3 has DIIS coefficient -2.13D+01 and has been removed InvSVX: RCond= 8.55D-03 Info= 0 Equed=N FErr= 2.81D-14 BErr= 3.20D-17 RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.55331 -0.55331 0.00000 Iteration 1 RMS(Cart)= 0.07426223 RMS(Int)= 0.00256898 Iteration 2 RMS(Cart)= 0.00345619 RMS(Int)= 0.00020945 Iteration 3 RMS(Cart)= 0.00001731 RMS(Int)= 0.00020909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020909 ITry= 1 IFail=0 DXMaxC= 5.28D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98243 -0.00012 0.00146 0.00126 0.00272 1.98515 R2 2.74547 -0.00012 -0.00121 -0.00412 -0.00533 2.74014 R3 2.58528 -0.00022 -0.00251 0.00058 -0.00193 2.58335 R4 2.07080 -0.00003 -0.00080 -0.00022 -0.00102 2.06978 R5 2.91546 -0.00012 -0.00218 0.00502 0.00284 2.91830 R6 2.91914 -0.00032 0.00143 -0.00293 -0.00150 2.91764 R7 2.07446 -0.00001 0.00046 -0.00050 -0.00004 2.07442 R8 2.06942 0.00006 0.00050 -0.00060 -0.00010 2.06932 R9 2.89260 -0.00019 0.00051 0.00013 0.00064 2.89324 R10 2.06203 -0.00002 -0.00035 -0.00022 -0.00057 2.06146 R11 2.06663 -0.00006 0.00017 -0.00127 -0.00110 2.06554 R12 3.48677 0.00049 0.00174 0.00213 0.00386 3.49063 R13 3.44852 0.00005 -0.00035 0.00001 -0.00034 3.44819 R14 4.70767 -0.00008 -0.00176 0.00780 0.00604 4.71371 R15 2.06568 0.00002 -0.00008 0.00017 0.00009 2.06577 R16 2.06334 0.00002 -0.00007 0.00020 0.00013 2.06347 R17 2.06699 -0.00002 -0.00011 0.00020 0.00009 2.06708 R18 2.32168 -0.00036 -0.00156 0.00034 -0.00122 2.32046 R19 2.57670 0.00022 0.00398 -0.00446 -0.00048 2.57623 R20 1.91937 -0.00013 -0.00109 -0.00027 -0.00135 1.91802 R21 2.76651 -0.00032 -0.00144 -0.00392 -0.00535 2.76115 R22 2.60047 0.00007 -0.00127 -0.00048 -0.00174 2.59873 R23 2.06898 -0.00004 -0.00030 0.00021 -0.00009 2.06889 R24 2.91560 0.00013 -0.00006 0.00034 0.00028 2.91588 R25 2.90601 0.00023 0.00086 0.00131 0.00218 2.90819 R26 2.06939 0.00003 0.00023 -0.00080 -0.00057 2.06881 R27 2.06706 0.00004 0.00008 0.00055 0.00063 2.06768 R28 3.46316 0.00023 0.00084 0.00072 0.00155 3.46472 R29 3.59700 -0.00047 -0.00749 -0.00534 -0.01283 3.58417 R30 2.33194 0.00023 0.00071 0.00133 0.00204 2.33397 R31 2.54792 -0.00028 -0.00178 -0.00171 -0.00349 2.54444 R32 1.91190 0.00016 0.00016 0.00110 0.00127 1.91317 R33 2.74230 0.00030 0.00111 0.00140 0.00250 2.74480 R34 2.58564 -0.00015 -0.00121 0.00080 -0.00041 2.58523 R35 2.07097 -0.00001 0.00011 -0.00019 -0.00007 2.07090 R36 2.91136 -0.00001 -0.00127 0.00108 -0.00015 2.91121 R37 2.90902 -0.00014 -0.00059 0.00153 0.00094 2.90996 R38 2.06839 -0.00004 -0.00040 0.00006 -0.00034 2.06805 R39 2.06545 -0.00000 0.00015 -0.00003 0.00012 2.06556 R40 3.48090 0.00000 0.00130 0.00039 0.00170 3.48260 R41 3.57457 0.00014 -0.00019 -0.00138 -0.00155 3.57302 R42 2.33885 -0.00030 -0.00039 -0.00167 -0.00206 2.33679 R43 2.56003 -0.00020 0.00103 -0.00238 -0.00133 2.55870 R44 1.93156 0.00001 -0.00017 0.00080 0.00063 1.93219 R45 2.75857 -0.00018 0.00036 -0.00479 -0.00442 2.75415 R46 2.06829 0.00003 0.00011 0.00039 0.00051 2.06880 R47 2.91320 -0.00020 0.00030 -0.00071 -0.00041 2.91280 R48 2.92188 -0.00004 0.00116 -0.00441 -0.00324 2.91864 R49 2.06193 0.00000 -0.00014 0.00044 0.00030 2.06223 R50 2.07573 -0.00005 -0.00020 -0.00001 -0.00021 2.07551 R51 2.82706 0.00001 0.00012 0.00104 0.00112 2.82818 R52 2.62372 0.00013 0.00071 0.00037 0.00108 2.62480 R53 2.59460 -0.00014 -0.00042 0.00029 -0.00017 2.59443 R54 1.90670 0.00000 -0.00003 0.00008 0.00005 1.90675 R55 2.57192 0.00004 -0.00055 -0.00061 -0.00114 2.57079 R56 2.04001 -0.00000 0.00009 -0.00007 0.00002 2.04003 R57 2.49419 0.00002 -0.00030 0.00013 -0.00015 2.49404 R58 2.60589 -0.00004 0.00064 0.00126 0.00185 2.60774 R59 3.85156 0.00001 0.00037 0.00045 0.00080 3.85236 R60 2.03886 0.00000 0.00009 -0.00031 -0.00022 2.03864 R61 2.33219 -0.00001 -0.00018 0.00026 0.00007 2.33227 R62 2.56659 0.00030 0.00111 0.00016 0.00126 2.56785 R63 3.82105 -0.00070 0.00018 -0.01224 -0.01218 3.80887 R64 3.85910 -0.00006 -0.00119 0.00346 0.00218 3.86129 R65 3.85328 -0.00001 -0.00050 -0.00294 -0.00349 3.84979 R66 3.81062 0.00010 0.00033 0.00090 0.00117 3.81180 R67 2.63966 -0.00008 0.00030 -0.00501 -0.00466 2.63499 R68 2.63267 0.00025 0.00006 0.00490 0.00503 2.63769 R69 2.06149 -0.00001 0.00035 -0.00010 0.00025 2.06174 R70 2.62068 0.00008 0.00001 0.00033 0.00040 2.62109 R71 2.64516 0.00029 -0.00032 -0.00038 -0.00062 2.64454 R72 2.04895 0.00036 -0.00050 0.00471 0.00422 2.05317 R73 2.64048 -0.00023 -0.00063 0.00210 0.00151 2.64198 R74 2.63724 -0.00054 -0.00062 -0.00191 -0.00249 2.63475 R75 2.05100 -0.00005 -0.00003 -0.00007 -0.00010 2.05090 R76 2.64436 -0.00006 -0.00029 0.00132 0.00109 2.64544 R77 2.62339 0.00006 0.00014 -0.00140 -0.00121 2.62218 R78 2.05008 0.00001 -0.00007 -0.00018 -0.00025 2.04983 R79 2.58980 -0.00019 -0.00011 0.00158 0.00142 2.59122 R80 2.59880 -0.00049 0.00061 -0.00665 -0.00609 2.59271 R81 2.76247 0.00081 0.00191 0.00911 0.01109 2.77356 R82 2.58730 0.00025 -0.00069 0.00158 0.00093 2.58823 R83 2.84336 -0.00021 0.00005 -0.00094 -0.00089 2.84247 R84 2.76126 -0.00091 0.00082 -0.01030 -0.00951 2.75175 R85 2.84007 -0.00059 -0.00067 -0.00401 -0.00467 2.83539 R86 2.07612 -0.00091 -0.00209 -0.00631 -0.00840 2.06772 R87 2.06858 0.00086 0.00026 0.01023 0.01049 2.07907 R88 2.08273 -0.00027 -0.00074 -0.00558 -0.00632 2.07641 R89 2.92573 -0.00015 0.00101 -0.00647 -0.00546 2.92027 R90 2.06926 -0.00030 0.00022 -0.00327 -0.00306 2.06620 R91 2.07279 -0.00007 -0.00024 -0.00131 -0.00155 2.07124 R92 2.93570 -0.00043 -0.00178 -0.00977 -0.01155 2.92415 R93 2.07587 -0.00000 0.00010 0.00029 0.00039 2.07627 R94 2.06793 0.00008 0.00031 0.00049 0.00080 2.06873 R95 2.36827 -0.00079 -0.00073 -0.00425 -0.00498 2.36328 R96 2.41214 0.00111 0.00232 0.00433 0.00665 2.41880 R97 2.58921 0.00016 -0.00087 0.00302 0.00215 2.59136 R98 2.59026 -0.00033 0.00137 -0.00350 -0.00216 2.58809 R99 2.73242 0.00030 0.00065 0.00231 0.00298 2.73540 R100 2.60953 0.00015 -0.00072 0.00050 -0.00018 2.60935 R101 2.83944 -0.00002 -0.00034 0.00015 -0.00019 2.83925 R102 2.75727 -0.00059 -0.00059 -0.00119 -0.00177 2.75549 R103 2.82740 -0.00025 0.00142 -0.00081 0.00060 2.82801 R104 2.07097 0.00001 -0.00004 -0.00026 -0.00030 2.07067 R105 2.07821 -0.00001 0.00003 -0.00013 -0.00010 2.07811 R106 2.06671 0.00003 0.00020 0.00011 0.00030 2.06701 R107 2.90059 0.00010 0.00080 0.00150 0.00230 2.90289 R108 2.06436 -0.00003 0.00006 0.00004 0.00011 2.06446 R109 2.06638 -0.00001 0.00016 -0.00089 -0.00073 2.06565 R110 2.06997 0.00000 -0.00001 -0.00017 -0.00018 2.06979 R111 2.07280 0.00000 0.00013 -0.00018 -0.00006 2.07274 R112 2.59731 -0.00008 -0.00018 0.00125 0.00107 2.59838 R113 2.58077 -0.00005 0.00055 -0.00237 -0.00184 2.57893 R114 2.73588 -0.00014 0.00026 0.00210 0.00236 2.73824 R115 2.60625 -0.00031 -0.00046 -0.00144 -0.00190 2.60435 R116 2.83990 0.00001 -0.00024 -0.00070 -0.00093 2.83896 R117 2.75706 0.00023 -0.00018 0.00207 0.00191 2.75898 R118 2.83137 -0.00013 -0.00023 0.00097 0.00073 2.83210 R119 2.07666 -0.00001 -0.00002 -0.00077 -0.00079 2.07587 R120 2.07815 0.00001 0.00009 -0.00011 -0.00002 2.07813 R121 2.06675 -0.00003 -0.00032 0.00001 -0.00031 2.06643 R122 2.90322 -0.00005 -0.00037 0.00001 -0.00035 2.90287 R123 2.06183 0.00004 0.00003 0.00025 0.00028 2.06211 R124 2.06642 -0.00001 0.00013 -0.00047 -0.00034 2.06607 R125 2.07004 0.00001 -0.00003 -0.00002 -0.00005 2.07000 R126 2.07262 0.00000 -0.00001 -0.00021 -0.00023 2.07240 R127 2.58806 0.00021 -0.00059 0.00530 0.00468 2.59274 R128 2.58999 -0.00017 0.00048 -0.00418 -0.00370 2.58629 R129 2.75698 -0.00011 0.00055 -0.00279 -0.00224 2.75474 R130 2.58356 0.00004 -0.00003 0.00136 0.00137 2.58493 R131 2.83438 0.00002 -0.00026 0.00028 0.00002 2.83440 R132 2.77356 0.00013 -0.00054 0.00302 0.00250 2.77606 R133 2.83565 0.00002 0.00020 0.00182 0.00203 2.83768 R134 2.07806 0.00000 0.00010 -0.00021 -0.00012 2.07794 R135 2.07715 -0.00002 -0.00007 -0.00026 -0.00033 2.07682 R136 2.06764 -0.00001 -0.00000 -0.00026 -0.00026 2.06738 R137 2.93274 -0.00020 0.00033 0.00031 0.00064 2.93338 R138 2.07564 -0.00004 -0.00049 0.00004 -0.00045 2.07519 R139 2.07511 0.00002 0.00020 -0.00074 -0.00053 2.07458 R140 2.97408 -0.00022 -0.00295 0.00579 0.00284 2.97692 R141 2.07343 0.00003 0.00118 -0.00080 0.00039 2.07381 R142 2.07332 -0.00002 0.00004 -0.00041 -0.00036 2.07295 R143 2.36740 -0.00034 -0.00109 -0.00103 -0.00211 2.36529 R144 2.39091 0.00026 0.00257 -0.00231 0.00025 2.39116 R145 2.33312 -0.00004 -0.00001 0.00051 0.00050 2.33362 R146 2.87186 0.00021 0.00123 0.00380 0.00503 2.87689 R147 2.06964 0.00011 0.00140 -0.00164 -0.00024 2.06939 R148 2.06901 -0.00017 -0.00011 -0.00216 -0.00228 2.06673 R149 2.07974 -0.00019 -0.00131 0.00012 -0.00119 2.07855 R150 1.91072 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-3.04272 D382 -0.95747 -0.00022 0.00030 -0.00476 -0.00445 -0.96192 D383 -1.06297 0.00020 0.00081 0.00086 0.00165 -1.06132 D384 1.02163 0.00020 0.00042 0.00189 0.00230 1.02392 D385 3.10321 0.00019 0.00057 0.00096 0.00151 3.10472 D386 3.10399 0.00002 0.00010 -0.00073 -0.00062 3.10337 D387 -1.09460 0.00002 -0.00029 0.00031 0.00003 -1.09457 D388 0.98699 0.00002 -0.00014 -0.00063 -0.00076 0.98623 D389 0.03950 0.00006 -0.00260 0.00564 0.00306 0.04256 D390 -3.09480 0.00014 -0.00093 0.00422 0.00329 -3.09151 D391 -3.13776 0.00004 -0.00071 0.00136 0.00065 -3.13711 D392 0.01113 0.00013 0.00096 -0.00006 0.00089 0.01202 D393 -0.07218 -0.00030 0.00080 -0.01294 -0.01211 -0.08429 D394 3.08849 -0.00025 0.00006 -0.00163 -0.00158 3.08691 D395 3.10553 -0.00027 -0.00106 -0.00848 -0.00949 3.09604 D396 -0.01700 -0.00022 -0.00181 0.00283 0.00104 -0.01596 D397 -3.13527 0.00011 0.00192 -0.00426 -0.00235 -3.13762 D398 0.01619 0.00005 0.00253 0.00250 0.00505 0.02123 D399 -0.00088 0.00002 0.00028 -0.00285 -0.00257 -0.00345 D400 -3.13261 -0.00004 0.00089 0.00390 0.00483 -3.12778 D401 -0.00908 -0.00015 -0.00131 0.00431 0.00301 -0.00607 D402 3.13419 -0.00023 -0.01086 -0.00008 -0.01079 3.12340 D403 3.12212 -0.00008 -0.00196 -0.00281 -0.00479 3.11733 D404 -0.01779 -0.00017 -0.01151 -0.00720 -0.01859 -0.03639 D405 -0.99773 0.00003 -0.00266 -0.01111 -0.01379 -1.01152 D406 1.09713 0.00004 -0.00264 -0.01125 -0.01390 1.08323 D407 -3.09780 0.00002 -0.00306 -0.01181 -0.01488 -3.11268 D408 2.15595 -0.00004 -0.00191 -0.00284 -0.00474 2.15121 D409 -2.03238 -0.00004 -0.00188 -0.00298 -0.00485 -2.03723 D410 0.05587 -0.00005 -0.00230 -0.00354 -0.00583 0.05004 D411 -3.10604 0.00029 0.00128 0.00661 0.00788 -3.09815 D412 0.01670 0.00024 0.00200 -0.00463 -0.00264 0.01406 D413 0.03397 0.00037 0.01024 0.01074 0.02111 0.05508 D414 -3.12648 0.00032 0.01096 -0.00051 0.01059 -3.11589 D415 1.92186 0.00015 -0.00697 -0.04167 -0.04866 1.87321 D416 -2.29453 0.00013 -0.00658 -0.02814 -0.03470 -2.32923 D417 -0.24833 -0.00001 -0.00799 -0.02818 -0.03618 -0.28451 D418 -1.21776 0.00005 -0.01816 -0.04682 -0.06500 -1.28276 D419 0.84903 0.00003 -0.01777 -0.03329 -0.05104 0.79799 D420 2.89524 -0.00011 -0.01918 -0.03333 -0.05252 2.84271 D421 1.97401 0.00001 -0.02412 -0.03744 -0.06153 1.91248 D422 -2.18446 -0.00010 -0.02703 -0.05402 -0.08102 -2.26548 D423 -0.14997 0.00000 -0.02960 -0.04961 -0.07923 -0.22920 D424 -0.13722 0.00001 -0.02362 -0.05261 -0.07622 -0.21345 D425 1.98749 -0.00010 -0.02653 -0.06919 -0.09571 1.89178 D426 -2.26121 0.00001 -0.02910 -0.06478 -0.09392 -2.35513 D427 -2.15565 0.00009 -0.02296 -0.05354 -0.07648 -2.23213 D428 -0.03093 -0.00002 -0.02587 -0.07012 -0.09597 -0.12691 D429 2.00355 0.00009 -0.02844 -0.06570 -0.09417 1.90938 D430 3.03703 -0.00035 0.00522 0.09759 0.10281 3.13983 D431 -0.12285 0.00014 0.02057 0.09760 0.11816 -0.00469 D432 0.88306 -0.00024 0.00997 0.10961 0.11958 1.00263 D433 -2.27682 0.00026 0.02532 0.10962 0.13493 -2.14189 D434 -1.08948 -0.00026 0.00988 0.11209 0.12199 -0.96749 D435 2.03383 0.00023 0.02523 0.11209 0.13734 2.17117 D436 -2.46626 -0.00014 0.02870 -0.02024 0.00849 -2.45777 D437 -0.35139 -0.00001 0.02395 -0.01064 0.01333 -0.33806 D438 1.74642 0.00007 0.02666 -0.00702 0.01964 1.76607 D439 0.64229 -0.00005 0.02299 0.02995 0.05293 0.69522 D440 2.75716 0.00007 0.01824 0.03955 0.05778 2.81494 D441 -1.42821 0.00016 0.02096 0.04316 0.06409 -1.36412 D442 -2.68563 0.00020 0.01277 0.01299 0.02577 -2.65987 D443 -0.55649 0.00007 0.01345 0.00648 0.01993 -0.53656 D444 1.53937 0.00010 0.01417 0.01052 0.02470 1.56407 D445 0.45595 0.00002 0.01979 -0.01399 0.00580 0.46175 D446 2.58510 -0.00011 0.02047 -0.02050 -0.00004 2.58506 D447 -1.60222 -0.00008 0.02119 -0.01646 0.00473 -1.59749 D448 -1.81092 -0.00001 0.03915 0.08427 0.12345 -1.68747 D449 0.29587 0.00002 0.04078 0.07821 0.11897 0.41484 D450 2.41722 -0.00017 0.04179 0.06305 0.10478 2.52200 D451 1.29961 0.00036 0.02988 0.11969 0.14963 1.44924 D452 -2.87678 0.00039 0.03151 0.11364 0.14515 -2.73164 D453 -0.75544 0.00020 0.03252 0.09847 0.13096 -0.62448 Item Value Threshold Converged? Maximum Force 0.003495 0.002500 NO RMS Force 0.000334 0.001667 YES Maximum Displacement 0.527625 0.010000 NO RMS Displacement 0.074682 0.006667 NO Predicted change in Energy=-1.363477D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 18:02:42 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.797474 -1.740422 2.535958 2 1 0 16.413824 -2.084248 1.757856 3 6 0 15.076449 -0.496478 2.348095 4 1 0 15.058251 0.073334 3.283306 5 6 0 15.723186 0.332329 1.216875 6 1 0 15.866349 -0.333646 0.356058 7 1 0 15.023664 1.119521 0.916700 8 6 0 17.098035 0.928991 1.529703 9 1 0 17.750898 0.181750 1.982935 10 1 0 17.576183 1.261599 0.604785 11 16 0 17.120336 2.366201 2.689848 12 6 0 16.174477 3.563545 1.689219 13 1 0 15.126798 3.258852 1.621945 14 1 0 16.243104 4.524952 2.202367 15 1 0 16.609533 3.661724 0.690420 16 6 0 13.590933 -0.706808 1.983692 17 8 0 12.759794 0.189405 2.101286 18 7 0 21.675682 10.732664 -0.065059 19 1 0 21.503206 10.630964 -1.060084 20 6 0 21.285380 9.576330 0.738361 21 1 0 20.307022 9.737694 1.202455 22 6 0 21.242452 8.318968 -0.155006 23 1 0 22.234628 8.135880 -0.579959 24 1 0 20.973904 7.448679 0.451368 25 16 0 20.060022 8.407948 -1.553389 26 6 0 22.249985 9.289335 1.902633 27 8 0 21.818168 8.716342 2.907942 28 7 0 21.185947 9.378578 6.053887 29 1 0 20.208315 9.317044 5.798123 30 6 0 21.682072 8.401726 7.007481 31 1 0 21.913597 8.887207 7.962281 32 6 0 20.659117 7.269854 7.221293 33 1 0 20.496646 6.727646 6.284677 34 1 0 21.066251 6.573644 7.959053 35 16 0 19.024693 7.909678 7.783086 36 6 0 23.016464 7.779659 6.556178 37 8 0 23.866737 7.442206 7.388213 38 7 0 23.146718 7.539919 5.229947 39 1 0 22.519908 7.990020 4.559152 40 6 0 24.388751 6.983442 4.708610 41 1 0 24.741595 6.259171 5.449849 42 6 0 24.198388 6.300711 3.339848 43 1 0 23.897121 7.055564 2.611601 44 1 0 25.182423 5.940843 3.010508 45 6 0 23.200355 5.185639 3.320394 46 7 0 23.514988 3.865945 3.618212 47 1 0 24.426101 3.508295 3.863274 48 6 0 22.386206 3.117252 3.491717 49 1 0 22.343441 2.050725 3.653237 50 7 0 21.365897 3.879670 3.145992 51 6 0 21.857195 5.164582 3.036902 52 1 0 21.215285 5.991663 2.776702 53 6 0 25.406012 8.143662 4.641692 54 8 0 25.658734 8.766088 3.606355 55 26 0 19.456693 3.221864 2.866622 56 6 0 20.390837 0.003349 3.599161 57 6 0 20.104119 2.646221 -0.431160 58 6 0 18.488234 6.436588 2.120546 59 6 0 18.870567 3.805113 6.170583 60 7 0 20.123621 1.647025 1.800040 61 6 0 20.363079 0.376141 2.255827 62 6 0 20.599731 -0.548509 1.140846 63 6 0 20.549606 0.216201 0.005678 64 6 0 20.278953 1.579952 0.438511 65 6 0 20.693444 -0.207681 -1.426423 66 6 0 20.698688 -2.041707 1.292815 67 6 0 19.306018 -2.696381 1.434059 68 6 0 18.424902 -2.623514 0.164120 69 8 0 18.999801 -2.574366 -0.945413 70 8 0 17.160029 -2.654213 0.357723 71 7 0 19.317809 4.343339 1.164240 72 6 0 19.661747 3.931323 -0.097653 73 6 0 19.468774 4.998046 -1.056900 74 6 0 18.987931 6.077621 -0.342799 75 6 0 18.911005 5.645897 1.047843 76 6 0 19.750995 4.888369 -2.528540 77 6 0 18.598739 7.437047 -0.832749 78 6 0 17.502789 7.449884 -1.909066 79 7 0 18.756894 4.804667 3.941466 80 6 0 18.425793 6.048670 3.458287 81 6 0 18.032710 6.929202 4.539856 82 6 0 18.128991 6.186474 5.696757 83 6 0 18.596706 4.862920 5.295492 84 6 0 17.650620 8.370989 4.360395 85 6 0 17.852315 6.585422 7.114622 86 6 0 16.428600 7.100413 7.374470 87 7 0 19.615932 2.123696 4.551087 88 6 0 19.347456 2.547887 5.827964 89 6 0 19.641836 1.495071 6.792301 90 6 0 20.091198 0.417872 6.078976 91 6 0 20.055559 0.833114 4.670309 92 6 0 19.444993 1.620188 8.273956 93 6 0 20.550173 -0.918830 6.586403 94 6 0 19.579552 -2.103647 6.334075 95 6 0 20.074677 -3.147190 5.262863 96 8 0 19.284715 -4.098644 5.069633 97 8 0 21.193747 -2.918279 4.718446 98 1 0 20.014501 2.459305 8.698998 99 1 0 18.389292 1.787339 8.529638 100 1 0 19.763506 0.709597 8.789934 101 1 0 18.367326 8.887459 3.707475 102 1 0 16.659470 8.483930 3.897571 103 1 0 17.632623 8.904162 5.314945 104 1 0 20.633721 4.267432 -2.718021 105 1 0 18.915453 4.426065 -3.073940 106 1 0 19.940758 5.869706 -2.972834 107 1 0 20.141931 -1.134781 -1.609645 108 1 0 20.218732 0.536312 -2.083355 109 1 0 21.742650 -0.312270 -1.735564 110 1 0 19.411276 -2.659893 7.264986 111 1 0 18.589373 -1.749647 6.021744 112 1 0 16.200980 7.994276 6.787491 113 1 0 15.712128 6.320289 7.095251 114 1 0 16.283884 7.338337 8.435189 115 1 0 17.810100 6.908436 -2.807539 116 1 0 16.608009 6.959315 -1.511122 117 1 0 17.238482 8.475315 -2.194914 118 1 0 19.455045 -3.754495 1.689710 119 1 0 18.774232 -2.262665 2.287006 120 1 0 21.490895 -1.205248 6.097597 121 1 0 20.751145 -0.820878 7.661217 122 1 0 21.193387 -2.474427 0.419021 123 1 0 21.281266 -2.306391 2.182692 124 1 0 18.700707 3.972733 7.228730 125 1 0 18.184576 7.455664 1.903451 126 1 0 20.285667 2.440291 -1.482396 127 1 0 20.691972 -1.016961 3.841280 128 1 0 18.007464 5.722750 7.764618 129 1 0 18.244111 8.039105 0.007041 130 6 0 15.592326 -2.503890 3.651240 131 8 0 14.844492 -2.148080 4.567272 132 6 0 16.366425 -3.814390 3.683145 133 1 0 15.714666 -4.584666 4.108678 134 1 0 16.700867 -4.111496 2.685153 135 1 0 17.259447 -3.755576 4.322585 136 7 0 13.303414 -1.923155 1.439296 137 1 0 13.989565 -2.662097 1.510016 138 1 0 12.332073 -2.161792 1.304654 139 6 0 21.579536 12.005884 0.445636 140 8 0 21.442295 12.229325 1.640916 141 6 0 21.684040 13.122189 -0.585073 142 1 0 22.083223 14.015449 -0.099292 143 1 0 22.320006 12.853981 -1.435442 144 1 0 20.683423 13.358015 -0.966297 145 7 0 23.543239 9.608164 1.705684 146 1 0 24.256502 9.364378 2.398114 147 1 0 23.804504 10.140728 0.889187 148 6 0 21.885342 10.524831 5.792167 149 8 0 23.025816 10.693615 6.219571 150 6 0 21.162546 11.553619 4.942798 151 1 0 21.457596 11.459805 3.893796 152 1 0 20.074869 11.440929 4.999963 153 1 0 21.436768 12.554880 5.287725 154 7 0 26.023925 8.384966 5.827623 155 1 0 25.558895 8.025768 6.663277 156 1 0 26.476609 9.287719 5.908160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336324 0.0148973 0.0134611 Leave Link 202 at Tue Apr 1 18:02:42 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18772.2388829210 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 18:02:42 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75178 LenP2D= 218690. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.37D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1306 1298 1299 1299 1306 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 18:02:46 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 18:02:46 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.003366 -0.016175 -0.025323 Rot= 1.000000 0.000278 0.000415 -0.000172 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98632946149 Leave Link 401 at Tue Apr 1 18:02:56 2025, MaxMem= 4026531840 cpu: 187.5 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.81090721166 DIIS: error= 6.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.81090721166 IErMin= 1 ErrMin= 6.61D-03 ErrMax= 6.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-02 BMatP= 3.59D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.821 Goal= None Shift= 0.000 GapD= 0.821 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.64D-04 MaxDP=3.48D-02 OVMax= 4.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.64D-04 CP: 1.00D+00 E= -5072.87543783019 Delta-E= -0.064530618532 Rises=F Damp=F DIIS: error= 8.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87543783019 IErMin= 2 ErrMin= 8.52D-04 ErrMax= 8.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-04 BMatP= 3.59D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.52D-03 Coeff-Com: -0.524D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.519D-01 0.105D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=6.11D-03 DE=-6.45D-02 OVMax= 1.31D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.01D-05 CP: 1.00D+00 1.06D+00 E= -5072.87512697619 Delta-E= 0.000310854008 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87543783019 IErMin= 2 ErrMin= 8.52D-04 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 7.76D-04 IDIUse=3 WtCom= 1.69D-01 WtEn= 8.31D-01 Coeff-Com: -0.480D-01 0.666D+00 0.382D+00 Coeff-En: 0.000D+00 0.582D+00 0.418D+00 Coeff: -0.814D-02 0.596D+00 0.412D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=6.15D-03 DE= 3.11D-04 OVMax= 1.27D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 1.07D+00 3.27D-01 E= -5072.87623987451 Delta-E= -0.001112898328 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.87623987451 IErMin= 2 ErrMin= 8.52D-04 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-04 BMatP= 7.76D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.218D-01 0.259D+00 0.308D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.210D+00 0.790D+00 Coeff: -0.215D-01 0.256D+00 0.307D+00 0.459D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=2.78D-03 DE=-1.11D-03 OVMax= 7.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.08D+00 5.02D-01 4.95D-01 E= -5072.87642929871 Delta-E= -0.000189424194 Rises=F Damp=F DIIS: error= 5.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.87642929871 IErMin= 5 ErrMin= 5.19D-04 ErrMax= 5.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 3.35D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03 Coeff-Com: -0.113D-01 0.120D+00 0.212D+00 0.408D+00 0.271D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.266D+00 0.734D+00 Coeff: -0.112D-01 0.120D+00 0.210D+00 0.408D+00 0.274D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=1.92D-03 DE=-1.89D-04 OVMax= 3.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 1.08D+00 5.02D-01 5.75D-01 3.73D-01 E= -5072.87651487178 Delta-E= -0.000085573076 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.87651487178 IErMin= 6 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.449D-02 0.411D-01 0.107D+00 0.240D+00 0.239D+00 0.377D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: -0.448D-02 0.410D-01 0.107D+00 0.239D+00 0.239D+00 0.378D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=6.52D-04 DE=-8.56D-05 OVMax= 1.58D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.08D+00 4.95D-01 6.26D-01 4.06D-01 CP: 5.44D-01 E= -5072.87652456877 Delta-E= -0.000009696989 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.87652456877 IErMin= 7 ErrMin= 5.13D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-03 0.129D-02 0.322D-01 0.910D-01 0.126D+00 0.307D+00 Coeff-Com: 0.444D+00 Coeff: -0.727D-03 0.129D-02 0.322D-01 0.910D-01 0.126D+00 0.307D+00 Coeff: 0.444D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.47D-04 DE=-9.70D-06 OVMax= 1.15D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.08D+00 5.07D-01 6.17D-01 4.76D-01 CP: 6.41D-01 4.47D-01 E= -5072.87652725803 Delta-E= -0.000002689259 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.87652725803 IErMin= 8 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.912D-02-0.264D-03 0.151D-01 0.414D-01 0.149D+00 Coeff-Com: 0.340D+00 0.463D+00 Coeff: 0.471D-03-0.912D-02-0.264D-03 0.151D-01 0.414D-01 0.149D+00 Coeff: 0.340D+00 0.463D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=1.18D-04 DE=-2.69D-06 OVMax= 4.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.77D-07 CP: 1.00D+00 1.08D+00 5.06D-01 6.27D-01 4.64D-01 CP: 6.60D-01 6.49D-01 7.98D-01 E= -5072.87652800458 Delta-E= -0.000000746546 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.87652800458 IErMin= 9 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.549D-02-0.505D-02-0.484D-02 0.475D-02 0.402D-01 Coeff-Com: 0.128D+00 0.269D+00 0.573D+00 Coeff: 0.375D-03-0.549D-02-0.505D-02-0.484D-02 0.475D-02 0.402D-01 Coeff: 0.128D+00 0.269D+00 0.573D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=1.07D-04 DE=-7.47D-07 OVMax= 2.41D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.08D+00 5.06D-01 6.28D-01 4.71D-01 CP: 6.86D-01 6.84D-01 1.03D+00 1.11D+00 E= -5072.87652817187 Delta-E= -0.000000167289 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.87652817187 IErMin=10 ErrMin= 6.26D-06 ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 5.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-04 0.589D-04-0.296D-02-0.859D-02-0.123D-01-0.309D-01 Coeff-Com: -0.474D-01-0.623D-02 0.361D+00 0.747D+00 Coeff: 0.586D-04 0.589D-04-0.296D-02-0.859D-02-0.123D-01-0.309D-01 Coeff: -0.474D-01-0.623D-02 0.361D+00 0.747D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=1.32D-04 DE=-1.67D-07 OVMax= 2.99D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.08D+00 5.06D-01 6.29D-01 4.77D-01 CP: 7.08D-01 7.35D-01 1.23D+00 1.62D+00 1.07D+00 E= -5072.87652830063 Delta-E= -0.000000128759 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.87652830063 IErMin=11 ErrMin= 4.52D-06 ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.353D-02 0.242D-03-0.555D-02-0.150D-01-0.557D-01 Coeff-Com: -0.127D+00-0.173D+00 0.457D-02 0.737D+00 0.631D+00 Coeff: -0.175D-03 0.353D-02 0.242D-03-0.555D-02-0.150D-01-0.557D-01 Coeff: -0.127D+00-0.173D+00 0.457D-02 0.737D+00 0.631D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=1.37D-04 DE=-1.29D-07 OVMax= 3.06D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.08D+00 5.06D-01 6.31D-01 4.81D-01 CP: 7.24D-01 7.91D-01 1.47D+00 2.03D+00 1.77D+00 CP: 7.57D-01 E= -5072.87652839756 Delta-E= -0.000000096930 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.87652839756 IErMin=12 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.297D-02 0.174D-02-0.322D-03-0.639D-02-0.311D-01 Coeff-Com: -0.823D-01-0.142D+00-0.186D+00 0.229D+00 0.535D+00 0.679D+00 Coeff: -0.178D-03 0.297D-02 0.174D-02-0.322D-03-0.639D-02-0.311D-01 Coeff: -0.823D-01-0.142D+00-0.186D+00 0.229D+00 0.535D+00 0.679D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=1.06D-04 DE=-9.69D-08 OVMax= 2.32D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.91D-08 CP: 1.00D+00 1.08D+00 5.07D-01 6.32D-01 4.85D-01 CP: 7.37D-01 8.23D-01 1.64D+00 2.40D+00 2.11D+00 CP: 1.28D+00 8.70D-01 E= -5072.87652843324 Delta-E= -0.000000035681 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.87652843324 IErMin=13 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-04 0.102D-02 0.120D-02 0.160D-02 0.427D-04-0.453D-02 Coeff-Com: -0.193D-01-0.491D-01-0.144D+00-0.772D-01 0.195D+00 0.525D+00 Coeff-Com: 0.571D+00 Coeff: -0.736D-04 0.102D-02 0.120D-02 0.160D-02 0.427D-04-0.453D-02 Coeff: -0.193D-01-0.491D-01-0.144D+00-0.772D-01 0.195D+00 0.525D+00 Coeff: 0.571D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=4.68D-05 DE=-3.57D-08 OVMax= 1.01D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 3.94D-08 CP: 1.00D+00 1.08D+00 5.07D-01 6.33D-01 4.86D-01 CP: 7.43D-01 8.39D-01 1.71D+00 2.55D+00 2.31D+00 CP: 1.37D+00 1.15D+00 6.69D-01 E= -5072.87652844050 Delta-E= -0.000000007265 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.87652844050 IErMin=14 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-05-0.456D-04 0.378D-03 0.116D-02 0.151D-02 0.444D-02 Coeff-Com: 0.709D-02 0.161D-02-0.523D-01-0.107D+00-0.289D-03 0.188D+00 Coeff-Com: 0.386D+00 0.569D+00 Coeff: -0.730D-05-0.456D-04 0.378D-03 0.116D-02 0.151D-02 0.444D-02 Coeff: 0.709D-02 0.161D-02-0.523D-01-0.107D+00-0.289D-03 0.188D+00 Coeff: 0.386D+00 0.569D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=1.49D-05 DE=-7.27D-09 OVMax= 3.11D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.08D+00 5.07D-01 6.33D-01 4.86D-01 CP: 7.45D-01 8.45D-01 1.73D+00 2.59D+00 2.37D+00 CP: 1.43D+00 1.21D+00 8.42D-01 6.60D-01 E= -5072.87652844025 Delta-E= 0.000000000247 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.87652844050 IErMin=15 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-11 BMatP= 4.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-05-0.167D-03 0.102D-03 0.590D-03 0.105D-02 0.365D-02 Coeff-Com: 0.743D-02 0.766D-02-0.169D-01-0.626D-01-0.262D-01 0.594D-01 Coeff-Com: 0.189D+00 0.388D+00 0.449D+00 Coeff: 0.457D-05-0.167D-03 0.102D-03 0.590D-03 0.105D-02 0.365D-02 Coeff: 0.743D-02 0.766D-02-0.169D-01-0.626D-01-0.262D-01 0.594D-01 Coeff: 0.189D+00 0.388D+00 0.449D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.59D-06 DE= 2.47D-10 OVMax= 5.28D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 6.39D-09 CP: 1.00D+00 1.08D+00 5.07D-01 6.33D-01 4.86D-01 CP: 7.45D-01 8.45D-01 1.73D+00 2.60D+00 2.38D+00 CP: 1.44D+00 1.23D+00 8.44D-01 7.66D-01 5.73D-01 E= -5072.87652844112 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.87652844112 IErMin=16 ErrMin= 6.98D-08 ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-12 BMatP= 9.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-05-0.917D-04-0.369D-05 0.153D-03 0.374D-03 0.138D-02 Coeff-Com: 0.319D-02 0.428D-02-0.998D-03-0.184D-01-0.155D-01 0.233D-02 Coeff-Com: 0.448D-01 0.129D+00 0.263D+00 0.587D+00 Coeff: 0.405D-05-0.917D-04-0.369D-05 0.153D-03 0.374D-03 0.138D-02 Coeff: 0.319D-02 0.428D-02-0.998D-03-0.184D-01-0.155D-01 0.233D-02 Coeff: 0.448D-01 0.129D+00 0.263D+00 0.587D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=8.36D-07 DE=-8.66D-10 OVMax= 1.51D-06 SCF Done: E(RB3LYP) = -5072.87652844 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0158 KE= 4.994140970253D+03 PE=-4.952866295426D+04 EE= 2.068940657264D+04 Leave Link 502 at Tue Apr 1 18:09:26 2025, MaxMem= 4026531840 cpu: 6989.1 elap: 389.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 18:09:26 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75178 LenP2D= 218690. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 18:09:26 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 18:09:27 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 18:10:45 2025, MaxMem= 4026531840 cpu: 1410.3 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.02799472D+01 5.87613980D-01-1.31636700D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000616303 0.000420381 -0.001792380 2 1 -0.001118894 -0.002164181 0.000955127 3 6 -0.000210597 0.000454642 -0.000330168 4 1 0.000485232 -0.000109837 0.000179768 5 6 0.000361689 -0.000445829 0.000646661 6 1 -0.000123738 -0.000106521 -0.000292000 7 1 -0.000674352 -0.000633186 -0.000110514 8 6 -0.000588905 0.000060028 0.000446223 9 1 -0.000549262 -0.000123292 0.000391763 10 1 0.000476197 -0.000124436 0.000029527 11 16 0.000099374 -0.000717251 -0.001127979 12 6 -0.000552649 0.000801651 0.000921073 13 1 0.000004329 0.000175496 -0.000004492 14 1 -0.000176957 0.000096866 -0.000219511 15 1 0.000087352 -0.000175416 0.000321756 16 6 0.000542816 0.000758407 0.000286564 17 8 -0.001066662 0.000062951 -0.000366459 18 7 -0.000223171 0.000498450 -0.000036759 19 1 -0.000181831 0.000049986 0.000077556 20 6 -0.000193129 -0.002042490 0.000356907 21 1 -0.000144018 0.000355050 -0.000388280 22 6 0.000328547 0.000221584 -0.000365039 23 1 0.000543268 0.000156032 0.000426726 24 1 0.000270678 0.000153172 -0.000336923 25 16 0.000391195 0.000431077 0.000406796 26 6 -0.000260212 0.001838772 0.000901638 27 8 -0.000313081 -0.000318300 -0.001694902 28 7 -0.000913837 -0.000030590 0.000300238 29 1 0.000409079 -0.000385244 0.000108165 30 6 0.001294564 0.000298343 -0.000591407 31 1 -0.000346783 0.000516396 0.000143210 32 6 0.000177888 0.000071910 -0.000072538 33 1 -0.000060941 0.000142623 0.000088838 34 1 0.000165694 -0.000060761 -0.000049221 35 16 0.000782551 0.000640002 0.000070052 36 6 -0.002980642 -0.003507977 -0.000787819 37 8 -0.000706653 0.000084038 0.003458594 38 7 -0.001624322 0.000664707 0.000434090 39 1 -0.000047305 0.000120896 -0.000038895 40 6 0.000534610 0.001160757 0.000457865 41 1 -0.000122572 -0.000307548 -0.000454729 42 6 -0.000280545 0.000414595 0.000289635 43 1 0.000091662 -0.000331333 -0.000224971 44 1 -0.000049364 0.000178466 0.000087712 45 6 -0.000059168 -0.000241399 0.000905998 46 7 0.000611507 0.000215313 -0.000604885 47 1 -0.000004042 -0.000070838 -0.000160571 48 6 -0.000577289 0.000008605 0.000596321 49 1 -0.000077381 -0.000006878 -0.000020165 50 7 0.000058497 0.000927151 -0.000310211 51 6 -0.000024009 -0.000382334 -0.000038531 52 1 -0.000104991 -0.000070134 -0.000138577 53 6 0.006164869 -0.005608275 -0.001897401 54 8 -0.002604710 0.002172791 -0.000106298 55 26 0.000465262 -0.000220469 -0.000067097 56 6 0.000254744 -0.000305886 0.002264557 57 6 -0.000046081 0.000957696 -0.000348916 58 6 0.000201426 -0.000151374 -0.001144916 59 6 -0.000153441 0.000775736 -0.000379677 60 7 0.001628310 0.000473215 0.001670780 61 6 0.000774300 -0.000227857 -0.002350764 62 6 0.000040268 0.001095715 0.001134934 63 6 0.004815321 -0.003942684 -0.000369382 64 6 -0.004955011 0.000984133 -0.000500825 65 6 -0.006353978 0.006540587 -0.005033600 66 6 -0.000272628 0.000481334 -0.000370800 67 6 0.001618904 -0.000590403 0.000077042 68 6 -0.003271049 0.001211489 0.001418763 69 8 -0.003329479 -0.005683371 -0.001643087 70 8 0.002209778 0.000977043 -0.001375748 71 7 0.000455797 -0.000629979 -0.000530128 72 6 -0.000027708 0.000867300 -0.000423732 73 6 -0.000127735 -0.000727716 0.000693816 74 6 -0.000228383 0.000086721 -0.000327115 75 6 0.000200502 0.000797427 0.000948255 76 6 -0.000018211 -0.000012887 0.000111616 77 6 -0.001632635 -0.000773750 0.000074962 78 6 0.000386515 0.000081042 0.000179302 79 7 -0.000194397 0.000715849 -0.000877972 80 6 -0.000120238 0.000185665 0.001185343 81 6 0.000291384 -0.000269717 -0.000678342 82 6 0.000112769 -0.000912975 0.000202928 83 6 -0.000371011 -0.000171816 0.001006605 84 6 0.000078474 0.000112333 -0.000070934 85 6 -0.000101138 -0.000108393 -0.000707164 86 6 -0.000063240 -0.000066909 0.000108964 87 7 -0.000967725 0.001352851 0.001355866 88 6 0.000649827 -0.000433677 -0.001220734 89 6 -0.000485326 -0.000566286 -0.000337010 90 6 0.001060501 0.000328579 -0.000777649 91 6 -0.000104588 -0.001814928 0.000054113 92 6 0.000125692 -0.000027685 0.000000695 93 6 -0.000963601 -0.000409398 0.000550292 94 6 0.000153914 -0.000040550 -0.001145016 95 6 0.000702357 0.003270393 -0.000055597 96 8 0.000913584 -0.002034426 -0.000161526 97 8 -0.000672654 -0.000176114 -0.000112896 98 1 -0.000019613 0.000109899 0.000014063 99 1 -0.000021884 0.000011894 0.000089811 100 1 -0.000004572 -0.000032173 -0.000021365 101 1 -0.000054726 0.000060816 -0.000037461 102 1 -0.000031743 0.000092088 -0.000042534 103 1 -0.000110948 -0.000001994 0.000086630 104 1 -0.000005806 -0.000148631 0.000073988 105 1 -0.000005711 -0.000013492 -0.000071703 106 1 -0.000120081 0.000127724 -0.000036862 107 1 0.004528376 -0.003859319 0.004973793 108 1 0.004663043 0.000248457 -0.000616774 109 1 0.000417123 -0.000788922 -0.000071263 110 1 -0.000089914 0.000004397 0.000550015 111 1 0.000298239 0.000113374 -0.000012077 112 1 0.000094080 0.000067063 -0.000163691 113 1 -0.000004893 -0.000034152 -0.000025943 114 1 -0.000026649 0.000020072 0.000097610 115 1 0.000097783 -0.000238453 -0.000230149 116 1 0.000050461 -0.000111201 0.000028949 117 1 0.000020980 0.000056498 0.000015564 118 1 -0.000679158 0.000091750 0.000705366 119 1 0.000164123 -0.000612406 0.000123344 120 1 -0.000291463 -0.000087457 -0.000144629 121 1 0.000628671 -0.000053964 0.000253599 122 1 -0.000225676 0.000567799 -0.001587440 123 1 0.000246942 0.000203672 0.000344213 124 1 -0.000044108 0.000081381 0.000135549 125 1 -0.000035700 -0.000101573 0.000182972 126 1 -0.000226206 0.001873921 0.001765413 127 1 -0.000715285 0.000116779 0.000290545 128 1 0.000263132 0.000018220 0.000092670 129 1 0.000313345 0.000380034 -0.000278353 130 6 0.005360063 0.000670200 0.004188309 131 8 -0.001974863 -0.000911255 -0.001357584 132 6 -0.002081618 0.000453171 -0.000715160 133 1 -0.000561795 -0.000645127 -0.000146648 134 1 -0.000430916 -0.000085703 -0.000658163 135 1 0.000349403 0.001756336 0.000381464 136 7 -0.001547746 -0.000336887 -0.000166205 137 1 0.000382559 0.000362876 -0.000459002 138 1 0.000008093 0.000242403 -0.000102231 139 6 0.002141969 0.000373111 0.000207600 140 8 -0.000905542 0.000103372 -0.000625173 141 6 -0.000210883 0.000467319 0.000151119 142 1 -0.000335741 -0.000333181 0.000059810 143 1 -0.000306084 -0.000384816 0.000007009 144 1 -0.000183484 0.000340580 -0.000376421 145 7 0.000804726 -0.001100505 -0.000274417 146 1 0.000352978 0.000632086 0.000390146 147 1 0.000004983 -0.000356515 -0.000070442 148 6 -0.000494824 0.001405469 0.002325052 149 8 0.000567666 -0.000397177 -0.000342414 150 6 -0.001108196 -0.000720546 0.000550355 151 1 0.000107190 0.000580652 -0.000086933 152 1 -0.000397251 0.000395009 -0.000633650 153 1 0.000677919 -0.000848501 -0.000210063 154 7 0.000684355 0.002709066 -0.000756570 155 1 -0.000922923 0.000240868 -0.000121201 156 1 0.000732531 0.000042649 -0.000397821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006540587 RMS 0.001202134 Leave Link 716 at Tue Apr 1 18:10:45 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013449891 RMS 0.001490948 Search for a local minimum. Step number 47 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14909D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 44 45 47 46 DE= 3.98D-03 DEPred=-1.36D-03 R=-2.92D+00 Trust test=-2.92D+00 RLast= 8.47D-01 DXMaxT set to 5.66D-01 ITU= -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 ITU= 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00084 0.00221 0.00234 0.00239 Eigenvalues --- 0.00256 0.00259 0.00268 0.00286 0.00315 Eigenvalues --- 0.00319 0.00356 0.00372 0.00408 0.00422 Eigenvalues --- 0.00450 0.00515 0.00547 0.00603 0.00651 Eigenvalues --- 0.00694 0.00754 0.00768 0.00772 0.00782 Eigenvalues --- 0.00800 0.00898 0.00927 0.00970 0.01015 Eigenvalues --- 0.01063 0.01093 0.01123 0.01135 0.01230 Eigenvalues --- 0.01243 0.01303 0.01340 0.01372 0.01376 Eigenvalues --- 0.01400 0.01419 0.01439 0.01460 0.01482 Eigenvalues --- 0.01524 0.01528 0.01565 0.01585 0.01595 Eigenvalues --- 0.01618 0.01622 0.01646 0.01681 0.01700 Eigenvalues --- 0.01750 0.01818 0.01859 0.01872 0.01917 Eigenvalues --- 0.01923 0.01941 0.01961 0.01963 0.01978 Eigenvalues --- 0.02008 0.02029 0.02047 0.02069 0.02097 Eigenvalues --- 0.02117 0.02142 0.02148 0.02176 0.02204 Eigenvalues --- 0.02220 0.02254 0.02263 0.02314 0.02321 Eigenvalues --- 0.02371 0.02442 0.02495 0.02505 0.02627 Eigenvalues --- 0.02684 0.02859 0.02967 0.03086 0.03246 Eigenvalues --- 0.03326 0.03458 0.03555 0.03626 0.03677 Eigenvalues --- 0.03933 0.03955 0.04141 0.04248 0.04272 Eigenvalues --- 0.04319 0.04509 0.04549 0.04645 0.04717 Eigenvalues --- 0.04777 0.04848 0.04907 0.04985 0.05045 Eigenvalues --- 0.05109 0.05146 0.05174 0.05333 0.05350 Eigenvalues --- 0.05356 0.05380 0.05439 0.05490 0.05543 Eigenvalues --- 0.05646 0.05666 0.05671 0.05674 0.05819 Eigenvalues --- 0.05837 0.05940 0.05975 0.06179 0.06334 Eigenvalues --- 0.06404 0.06561 0.06691 0.06819 0.06857 Eigenvalues --- 0.06938 0.06990 0.07008 0.07037 0.07046 Eigenvalues --- 0.07064 0.07071 0.07081 0.07175 0.07185 Eigenvalues --- 0.07191 0.07214 0.07272 0.07413 0.07448 Eigenvalues --- 0.07472 0.07524 0.07563 0.08000 0.08039 Eigenvalues --- 0.08200 0.08859 0.08992 0.09144 0.09623 Eigenvalues --- 0.09642 0.09708 0.09744 0.09873 0.09945 Eigenvalues --- 0.10220 0.10671 0.11238 0.11544 0.11669 Eigenvalues --- 0.11862 0.12209 0.12604 0.12924 0.13083 Eigenvalues --- 0.13148 0.13339 0.13448 0.13507 0.13583 Eigenvalues --- 0.13660 0.14119 0.14444 0.14638 0.15200 Eigenvalues --- 0.15356 0.15514 0.15665 0.15807 0.15875 Eigenvalues --- 0.15894 0.15937 0.15958 0.15978 0.15982 Eigenvalues --- 0.15990 0.15993 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16007 0.16008 0.16009 0.16015 Eigenvalues --- 0.16022 0.16045 0.16054 0.16056 0.16080 Eigenvalues --- 0.16122 0.16127 0.16197 0.16272 0.16382 Eigenvalues --- 0.16402 0.16589 0.16819 0.17260 0.17516 Eigenvalues --- 0.17701 0.17842 0.18040 0.18493 0.18809 Eigenvalues --- 0.18862 0.19151 0.19365 0.19434 0.19863 Eigenvalues --- 0.19951 0.19987 0.20477 0.20639 0.21160 Eigenvalues --- 0.21377 0.21677 0.22218 0.22455 0.22589 Eigenvalues --- 0.22595 0.22836 0.22874 0.23002 0.23010 Eigenvalues --- 0.23448 0.23547 0.23571 0.23703 0.23745 Eigenvalues --- 0.23800 0.23845 0.24002 0.24217 0.24236 Eigenvalues --- 0.24291 0.24358 0.24487 0.24667 0.24772 Eigenvalues --- 0.24814 0.24825 0.24842 0.24908 0.24928 Eigenvalues --- 0.24941 0.24948 0.24957 0.24970 0.24973 Eigenvalues --- 0.24982 0.24988 0.25012 0.25019 0.25024 Eigenvalues --- 0.25035 0.25075 0.25266 0.25385 0.25532 Eigenvalues --- 0.26027 0.26705 0.26883 0.27048 0.27325 Eigenvalues --- 0.27790 0.27956 0.28105 0.28194 0.28363 Eigenvalues --- 0.28429 0.28639 0.28668 0.28721 0.29137 Eigenvalues --- 0.29536 0.29686 0.29796 0.30234 0.30583 Eigenvalues --- 0.30714 0.31000 0.31416 0.31623 0.31776 Eigenvalues --- 0.31985 0.32171 0.32410 0.32453 0.32515 Eigenvalues --- 0.32574 0.32732 0.33122 0.33392 0.33719 Eigenvalues --- 0.33849 0.33866 0.33881 0.33893 0.33926 Eigenvalues --- 0.33939 0.33947 0.33953 0.33962 0.33974 Eigenvalues --- 0.33983 0.33986 0.34001 0.34040 0.34130 Eigenvalues --- 0.34144 0.34172 0.34174 0.34210 0.34225 Eigenvalues --- 0.34237 0.34247 0.34265 0.34272 0.34308 Eigenvalues --- 0.34322 0.34333 0.34340 0.34347 0.34355 Eigenvalues --- 0.34370 0.34373 0.34373 0.34410 0.34415 Eigenvalues --- 0.34422 0.34428 0.34438 0.34444 0.34453 Eigenvalues --- 0.34461 0.34485 0.34522 0.34530 0.34567 Eigenvalues --- 0.34602 0.34610 0.34637 0.34649 0.34670 Eigenvalues --- 0.34691 0.34731 0.34746 0.34767 0.35009 Eigenvalues --- 0.35303 0.35438 0.35479 0.35586 0.35615 Eigenvalues --- 0.35692 0.36119 0.36184 0.36320 0.36633 Eigenvalues --- 0.37293 0.37460 0.37589 0.37816 0.38533 Eigenvalues --- 0.38994 0.39347 0.39634 0.40525 0.41098 Eigenvalues --- 0.41710 0.41786 0.42173 0.43439 0.43766 Eigenvalues --- 0.44291 0.44639 0.44697 0.45205 0.45356 Eigenvalues --- 0.45455 0.45572 0.45854 0.45951 0.45986 Eigenvalues --- 0.46032 0.46078 0.46088 0.46747 0.47727 Eigenvalues --- 0.48277 0.48510 0.48693 0.48913 0.49030 Eigenvalues --- 0.49301 0.49767 0.50147 0.51188 0.51306 Eigenvalues --- 0.52061 0.52221 0.52467 0.52942 0.53636 Eigenvalues --- 0.53934 0.54573 0.57166 0.58551 0.66523 Eigenvalues --- 0.70633 0.71363 0.76375 0.82527 0.82671 Eigenvalues --- 0.84875 0.88284 0.89723 0.91013 0.91186 Eigenvalues --- 0.91580 0.92230 0.93023 1.35181 1.52707 Eigenvalues --- 4.79731 26.38179 RFO step: Lambda=-3.28359821D-04 EMin= 6.67604737D-04 Quartic linear search produced a step of -0.84595. Iteration 1 RMS(Cart)= 0.05977058 RMS(Int)= 0.00148069 Iteration 2 RMS(Cart)= 0.00211044 RMS(Int)= 0.00006489 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00006479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006479 ITry= 1 IFail=0 DXMaxC= 4.05D-01 DCOld= 1.00D+10 DXMaxT= 5.66D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98515 -0.00066 -0.00230 0.00102 -0.00128 1.98387 R2 2.74014 0.00062 0.00451 -0.00083 0.00368 2.74382 R3 2.58335 0.00059 0.00164 -0.00041 0.00122 2.58457 R4 2.06978 0.00009 0.00086 -0.00010 0.00077 2.07054 R5 2.91830 -0.00006 -0.00240 0.00056 -0.00184 2.91646 R6 2.91764 0.00166 0.00127 0.00006 0.00133 2.91897 R7 2.07442 0.00028 0.00004 0.00021 0.00025 2.07467 R8 2.06932 0.00001 0.00008 0.00006 0.00015 2.06947 R9 2.89324 0.00158 -0.00054 -0.00078 -0.00132 2.89192 R10 2.06146 -0.00008 0.00048 -0.00011 0.00037 2.06183 R11 2.06554 0.00015 0.00093 -0.00017 0.00076 2.06629 R12 3.49063 -0.00025 -0.00327 0.00015 -0.00312 3.48751 R13 3.44819 0.00036 0.00028 0.00016 0.00045 3.44864 R14 4.71371 0.00273 -0.00511 0.00354 -0.00157 4.71214 R15 2.06577 -0.00005 -0.00008 0.00003 -0.00004 2.06573 R16 2.06347 -0.00003 -0.00011 0.00006 -0.00005 2.06342 R17 2.06708 -0.00027 -0.00007 -0.00009 -0.00016 2.06692 R18 2.32046 0.00073 0.00104 -0.00002 0.00102 2.32147 R19 2.57623 0.00030 0.00040 -0.00096 -0.00056 2.57567 R20 1.91802 -0.00005 0.00115 -0.00034 0.00080 1.91882 R21 2.76115 0.00112 0.00453 -0.00075 0.00377 2.76493 R22 2.59873 0.00030 0.00148 -0.00040 0.00108 2.59980 R23 2.06889 0.00002 0.00008 -0.00003 0.00004 2.06893 R24 2.91588 -0.00065 -0.00024 -0.00009 -0.00033 2.91555 R25 2.90819 -0.00032 -0.00184 0.00037 -0.00147 2.90672 R26 2.06881 0.00030 0.00048 0.00009 0.00057 2.06939 R27 2.06768 -0.00037 -0.00053 -0.00002 -0.00055 2.06713 R28 3.46472 -0.00047 -0.00131 0.00023 -0.00108 3.46363 R29 3.58417 0.00222 0.01086 -0.00128 0.00957 3.59374 R30 2.33397 -0.00112 -0.00172 0.00036 -0.00136 2.33261 R31 2.54444 0.00091 0.00295 -0.00068 0.00227 2.54670 R32 1.91317 -0.00040 -0.00107 0.00021 -0.00086 1.91231 R33 2.74480 -0.00093 -0.00212 0.00032 -0.00179 2.74301 R34 2.58523 -0.00029 0.00035 -0.00061 -0.00026 2.58497 R35 2.07090 0.00028 0.00006 -0.00004 0.00002 2.07092 R36 2.91121 -0.00163 0.00013 -0.00088 -0.00075 2.91046 R37 2.90996 0.00031 -0.00079 0.00015 -0.00065 2.90931 R38 2.06805 -0.00014 0.00029 -0.00014 0.00015 2.06820 R39 2.06556 0.00007 -0.00010 0.00007 -0.00003 2.06554 R40 3.48260 -0.00055 -0.00144 -0.00012 -0.00156 3.48104 R41 3.57302 0.00014 0.00131 0.00037 0.00168 3.57469 R42 2.33679 0.00182 0.00174 -0.00020 0.00154 2.33833 R43 2.55870 0.00326 0.00113 0.00033 0.00146 2.56016 R44 1.93219 0.00011 -0.00053 0.00022 -0.00032 1.93187 R45 2.75415 0.00498 0.00374 0.00038 0.00412 2.75827 R46 2.06880 -0.00014 -0.00043 0.00006 -0.00037 2.06843 R47 2.91280 0.00025 0.00035 -0.00001 0.00034 2.91314 R48 2.91864 0.00248 0.00274 0.00025 0.00300 2.92164 R49 2.06223 -0.00010 -0.00026 0.00006 -0.00020 2.06204 R50 2.07551 -0.00013 0.00018 -0.00009 0.00009 2.07560 R51 2.82818 -0.00023 -0.00095 0.00024 -0.00070 2.82748 R52 2.62480 -0.00022 -0.00092 0.00038 -0.00054 2.62426 R53 2.59443 0.00008 0.00014 -0.00001 0.00014 2.59457 R54 1.90675 -0.00002 -0.00004 -0.00004 -0.00008 1.90667 R55 2.57079 0.00020 0.00096 -0.00004 0.00092 2.57171 R56 2.04003 0.00001 -0.00002 0.00003 0.00001 2.04004 R57 2.49404 -0.00016 0.00013 -0.00020 -0.00007 2.49397 R58 2.60774 -0.00061 -0.00156 0.00013 -0.00142 2.60631 R59 3.85236 -0.00027 -0.00068 0.00011 -0.00056 3.85180 R60 2.03864 0.00004 0.00019 0.00001 0.00020 2.03884 R61 2.33227 0.00065 -0.00006 0.00006 -0.00000 2.33227 R62 2.56785 -0.00036 -0.00107 0.00042 -0.00065 2.56721 R63 3.80887 0.00226 0.01030 -0.00035 0.00999 3.81886 R64 3.86129 0.00028 -0.00185 0.00015 -0.00167 3.85961 R65 3.84979 -0.00029 0.00296 -0.00066 0.00232 3.85211 R66 3.81180 -0.00019 -0.00099 -0.00001 -0.00098 3.81081 R67 2.63499 0.00122 0.00395 0.00041 0.00434 2.63933 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-2.12846 D338 -0.00969 0.00046 0.00999 -0.00579 0.00419 -0.00550 D339 1.13180 0.00023 -0.00013 0.00005 -0.00008 1.13172 D340 -3.07300 0.00015 -0.00227 0.00014 -0.00213 -3.07513 D341 -0.98730 0.00019 -0.00134 0.00006 -0.00128 -0.98859 D342 -1.06085 0.00002 0.00261 -0.00013 0.00248 -1.05836 D343 1.01754 -0.00006 0.00048 -0.00004 0.00044 1.01797 D344 3.10323 -0.00002 0.00140 -0.00012 0.00128 3.10451 D345 3.08848 -0.00015 -0.00500 0.00006 -0.00494 3.08353 D346 -1.11632 -0.00023 -0.00714 0.00015 -0.00699 -1.12332 D347 0.96937 -0.00019 -0.00621 0.00006 -0.00615 0.96323 D348 0.02474 0.00003 0.01632 -0.00271 0.01359 0.03833 D349 -3.08902 -0.00004 0.01162 -0.00087 0.01074 -3.07828 D350 3.10737 0.00010 0.00462 -0.00132 0.00328 3.11065 D351 -0.00639 0.00004 -0.00008 0.00051 0.00043 -0.00596 D352 -0.02493 0.00050 -0.00318 0.00145 -0.00173 -0.02666 D353 3.09619 0.00030 -0.00963 0.00121 -0.00841 3.08777 D354 -3.10773 0.00036 0.00825 0.00008 0.00834 -3.09940 D355 0.01338 0.00016 0.00181 -0.00016 0.00166 0.01503 D356 -3.11748 -0.00027 -0.00632 0.00112 -0.00518 -3.12266 D357 -0.00633 -0.00006 -0.00588 0.00075 -0.00512 -0.01146 D358 -0.00329 -0.00022 -0.00173 -0.00068 -0.00241 -0.00570 D359 3.10786 -0.00001 -0.00130 -0.00106 -0.00236 3.10550 D360 0.01091 0.00030 0.00270 0.00055 0.00325 0.01416 D361 3.13589 0.00038 0.00712 -0.00095 0.00616 -3.14114 D362 -3.09810 0.00007 0.00229 0.00093 0.00322 -3.09487 D363 0.02688 0.00016 0.00671 -0.00057 0.00613 0.03301 D364 -0.80446 -0.00014 -0.02787 0.00225 -0.02562 -0.83008 D365 1.27901 -0.00014 -0.03000 0.00263 -0.02737 1.25164 D366 -2.89482 -0.00021 -0.03111 0.00308 -0.02803 -2.92284 D367 2.29929 0.00012 -0.02737 0.00180 -0.02558 2.27371 D368 -1.90043 0.00012 -0.02950 0.00218 -0.02733 -1.92776 D369 0.20893 0.00005 -0.03061 0.00263 -0.02799 0.18094 D370 3.10531 -0.00047 -0.00936 -0.00050 -0.00987 3.09544 D371 -0.01561 -0.00029 -0.00291 -0.00026 -0.00317 -0.01879 D372 -0.02083 -0.00059 -0.01350 0.00089 -0.01261 -0.03345 D373 3.14143 -0.00040 -0.00705 0.00113 -0.00592 3.13551 D374 -1.13571 -0.00093 -0.00558 -0.00232 -0.00790 -1.14361 D375 1.01021 -0.00051 -0.00313 -0.00188 -0.00500 1.00521 D376 3.11093 -0.00058 -0.00423 -0.00143 -0.00565 3.10528 D377 1.98662 -0.00081 -0.00044 -0.00406 -0.00450 1.98212 D378 -2.15065 -0.00039 0.00202 -0.00361 -0.00160 -2.15224 D379 -0.04992 -0.00046 0.00091 -0.00317 -0.00225 -0.05218 D380 1.15522 0.00065 0.00365 0.00065 0.00429 1.15951 D381 -3.04272 0.00060 0.00310 0.00050 0.00359 -3.03912 D382 -0.96192 0.00064 0.00377 0.00046 0.00422 -0.95770 D383 -1.06132 -0.00044 -0.00139 0.00064 -0.00074 -1.06207 D384 1.02392 -0.00050 -0.00194 0.00050 -0.00144 1.02249 D385 3.10472 -0.00045 -0.00128 0.00046 -0.00081 3.10391 D386 3.10337 -0.00012 0.00053 0.00027 0.00079 3.10416 D387 -1.09457 -0.00018 -0.00002 0.00012 0.00010 -1.09447 D388 0.98623 -0.00013 0.00064 0.00008 0.00073 0.98695 D389 0.04256 0.00012 -0.00259 0.00101 -0.00158 0.04098 D390 -3.09151 0.00019 -0.00279 0.00151 -0.00127 -3.09278 D391 -3.13711 -0.00012 -0.00055 -0.00022 -0.00078 -3.13788 D392 0.01202 -0.00005 -0.00075 0.00028 -0.00047 0.01154 D393 -0.08429 0.00007 0.01024 -0.00425 0.00599 -0.07829 D394 3.08691 -0.00086 0.00134 -0.00372 -0.00237 3.08453 D395 3.09604 0.00028 0.00803 -0.00299 0.00502 3.10106 D396 -0.01596 -0.00066 -0.00088 -0.00246 -0.00334 -0.01930 D397 -3.13762 0.00084 0.00199 0.00260 0.00459 -3.13303 D398 0.02123 0.00009 -0.00427 0.00065 -0.00363 0.01761 D399 -0.00345 0.00076 0.00217 0.00211 0.00428 0.00083 D400 -3.12778 0.00001 -0.00408 0.00016 -0.00394 -3.13172 D401 -0.00607 -0.00109 -0.00254 -0.00339 -0.00594 -0.01201 D402 3.12340 -0.00166 0.00913 -0.00636 0.00274 3.12614 D403 3.11733 -0.00030 0.00406 -0.00133 0.00273 3.12006 D404 -0.03639 -0.00087 0.01573 -0.00429 0.01141 -0.02498 D405 -1.01152 0.00049 0.01167 0.00069 0.01236 -0.99915 D406 1.08323 0.00047 0.01176 0.00068 0.01244 1.09567 D407 -3.11268 0.00047 0.01259 0.00043 0.01303 -3.09966 D408 2.15121 -0.00043 0.00401 -0.00170 0.00230 2.15351 D409 -2.03723 -0.00044 0.00410 -0.00172 0.00238 -2.03485 D410 0.05004 -0.00044 0.00493 -0.00196 0.00297 0.05301 D411 -3.09815 0.00015 -0.00667 0.00431 -0.00235 -3.10050 D412 0.01406 0.00113 0.00223 0.00380 0.00603 0.02009 D413 0.05508 0.00066 -0.01786 0.00717 -0.01073 0.04436 D414 -3.11589 0.00164 -0.00896 0.00665 -0.00235 -3.11824 D415 1.87321 0.00245 0.04116 0.00560 0.04676 1.91997 D416 -2.32923 0.00097 0.02935 0.00340 0.03275 -2.29648 D417 -0.28451 0.00039 0.03061 0.00270 0.03330 -0.25121 D418 -1.28276 0.00179 0.05499 0.00208 0.05708 -1.22568 D419 0.79799 0.00032 0.04318 -0.00011 0.04307 0.84106 D420 2.84271 -0.00026 0.04443 -0.00081 0.04361 2.88633 D421 1.91248 -0.00093 0.05205 0.00229 0.05434 1.96682 D422 -2.26548 -0.00134 0.06854 0.00001 0.06855 -2.19694 D423 -0.22920 -0.00065 0.06702 0.00066 0.06769 -0.16151 D424 -0.21345 0.00008 0.06448 0.00426 0.06874 -0.14471 D425 1.89178 -0.00034 0.08097 0.00198 0.08294 1.97472 D426 -2.35513 0.00035 0.07945 0.00263 0.08208 -2.27304 D427 -2.23213 0.00064 0.06470 0.00451 0.06921 -2.16292 D428 -0.12691 0.00023 0.08119 0.00223 0.08342 -0.04349 D429 1.90938 0.00092 0.07967 0.00288 0.08256 1.99193 D430 3.13983 -0.00133 -0.08697 -0.01902 -0.10599 3.03385 D431 -0.00469 -0.00056 -0.09995 -0.01537 -0.11533 -0.12002 D432 1.00263 -0.00033 -0.10116 -0.01725 -0.11840 0.88423 D433 -2.14189 0.00044 -0.11414 -0.01361 -0.12774 -2.26964 D434 -0.96749 -0.00129 -0.10320 -0.01749 -0.12070 -1.08819 D435 2.17117 -0.00051 -0.11618 -0.01385 -0.13004 2.04113 D436 -2.45777 0.00066 -0.00718 0.00410 -0.00309 -2.46086 D437 -0.33806 0.00071 -0.01128 0.00558 -0.00571 -0.34377 D438 1.76607 0.00032 -0.01662 0.00660 -0.01001 1.75605 D439 0.69522 -0.00075 -0.04478 0.00350 -0.04127 0.65395 D440 2.81494 -0.00069 -0.04888 0.00498 -0.04389 2.77104 D441 -1.36412 -0.00109 -0.05422 0.00600 -0.04820 -1.41232 D442 -2.65987 -0.00034 -0.02180 0.01469 -0.00711 -2.66697 D443 -0.53656 -0.00025 -0.01686 0.01351 -0.00335 -0.53991 D444 1.56407 -0.00037 -0.02090 0.01467 -0.00623 1.55785 D445 0.46175 0.00039 -0.00490 0.01890 0.01399 0.47574 D446 2.58506 0.00048 0.00003 0.01772 0.01775 2.60281 D447 -1.59749 0.00036 -0.00400 0.01888 0.01487 -1.58262 D448 -1.68747 -0.00034 -0.10443 0.05191 -0.05253 -1.74000 D449 0.41484 0.00023 -0.10064 0.05218 -0.04844 0.36640 D450 2.52200 0.00058 -0.08864 0.04932 -0.03931 2.48270 D451 1.44924 -0.00067 -0.12658 0.05481 -0.07180 1.37744 D452 -2.73164 -0.00010 -0.12279 0.05508 -0.06770 -2.79934 D453 -0.62448 0.00025 -0.11079 0.05221 -0.05857 -0.68305 Item Value Threshold Converged? Maximum Force 0.013450 0.002500 NO RMS Force 0.001491 0.001667 YES Maximum Displacement 0.404630 0.010000 NO RMS Displacement 0.059566 0.006667 NO Predicted change in Energy=-3.543199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 18:10:46 2025, MaxMem= 4026531840 cpu: 7.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.752964 -1.714585 2.557311 2 1 0 16.385242 -2.057709 1.792710 3 6 0 15.050471 -0.457686 2.370446 4 1 0 15.070832 0.120557 3.300901 5 6 0 15.691021 0.345702 1.218877 6 1 0 15.828532 -0.335133 0.368663 7 1 0 14.991217 1.129427 0.910132 8 6 0 17.070957 0.935104 1.519422 9 1 0 17.716428 0.180140 1.970909 10 1 0 17.551305 1.260799 0.592713 11 16 0 17.114076 2.363081 2.687724 12 6 0 16.134728 3.578470 1.742148 13 1 0 15.085418 3.274563 1.702992 14 1 0 16.220429 4.530400 2.270129 15 1 0 16.537639 3.695348 0.732034 16 6 0 13.550596 -0.630989 2.044420 17 8 0 12.746907 0.290141 2.165845 18 7 0 21.660044 10.737625 -0.076605 19 1 0 21.462265 10.640014 -1.067758 20 6 0 21.302850 9.563475 0.719984 21 1 0 20.319341 9.695857 1.182410 22 6 0 21.295884 8.315697 -0.187412 23 1 0 22.293884 8.169788 -0.613901 24 1 0 21.054402 7.429277 0.406321 25 16 0 20.109617 8.392211 -1.582528 26 6 0 22.274393 9.294138 1.881674 27 8 0 21.848374 8.734462 2.896037 28 7 0 21.174842 9.329445 6.078835 29 1 0 20.205343 9.241378 5.802500 30 6 0 21.681223 8.352722 7.025700 31 1 0 21.916761 8.843154 7.976995 32 6 0 20.656915 7.224655 7.250016 33 1 0 20.491844 6.674145 6.318619 34 1 0 21.063002 6.534257 7.993771 35 16 0 19.025586 7.878591 7.801753 36 6 0 23.011993 7.725493 6.572026 37 8 0 23.853040 7.373896 7.408781 38 7 0 23.163332 7.534688 5.239319 39 1 0 22.538290 7.997755 4.575998 40 6 0 24.402068 6.975996 4.706531 41 1 0 24.758124 6.250060 5.444311 42 6 0 24.195802 6.289956 3.341531 43 1 0 23.892026 7.042605 2.612200 44 1 0 25.176523 5.926432 3.006219 45 6 0 23.194269 5.178413 3.330293 46 7 0 23.501248 3.859488 3.638007 47 1 0 24.408567 3.498284 3.891615 48 6 0 22.368552 3.115846 3.511462 49 1 0 22.318982 2.050850 3.680989 50 7 0 21.355999 3.879954 3.147295 51 6 0 21.854254 5.160807 3.031729 52 1 0 21.218882 5.987840 2.755399 53 6 0 25.430386 8.126793 4.614117 54 8 0 25.656863 8.750879 3.573718 55 26 0 19.449595 3.220484 2.855184 56 6 0 20.381433 0.002049 3.591571 57 6 0 20.110849 2.645977 -0.440529 58 6 0 18.509314 6.445545 2.109589 59 6 0 18.844965 3.800525 6.156189 60 7 0 20.125324 1.643621 1.787126 61 6 0 20.369232 0.375715 2.245864 62 6 0 20.635575 -0.544451 1.138453 63 6 0 20.620755 0.218745 0.002067 64 6 0 20.293552 1.577652 0.424214 65 6 0 20.836573 -0.250219 -1.408745 66 6 0 20.726190 -2.040359 1.270671 67 6 0 19.330919 -2.689082 1.437210 68 6 0 18.431120 -2.644957 0.172453 69 8 0 18.985326 -2.766669 -0.943721 70 8 0 17.174487 -2.534937 0.377116 71 7 0 19.319633 4.343472 1.154160 72 6 0 19.660110 3.928567 -0.106521 73 6 0 19.472880 4.993330 -1.066609 74 6 0 19.005882 6.080116 -0.354035 75 6 0 18.925058 5.651210 1.037952 76 6 0 19.749813 4.876962 -2.538847 77 6 0 18.633904 7.441260 -0.851415 78 6 0 17.541651 7.458830 -1.930167 79 7 0 18.748681 4.806059 3.927538 80 6 0 18.437079 6.055733 3.447600 81 6 0 18.050524 6.937017 4.529458 82 6 0 18.127656 6.187495 5.684483 83 6 0 18.581690 4.860813 5.281884 84 6 0 17.691789 8.385598 4.352616 85 6 0 17.841513 6.579914 7.101944 86 6 0 16.422586 7.113850 7.349831 87 7 0 19.596934 2.122306 4.540102 88 6 0 19.321834 2.542314 5.814173 89 6 0 19.608579 1.485779 6.778497 90 6 0 20.065615 0.412421 6.065246 91 6 0 20.034934 0.829012 4.658419 92 6 0 19.407577 1.607919 8.259896 93 6 0 20.520784 -0.929948 6.558421 94 6 0 19.580716 -2.118240 6.223311 95 6 0 20.180470 -3.159590 5.207623 96 8 0 19.473550 -4.178231 5.031143 97 8 0 21.287898 -2.861239 4.672146 98 1 0 19.969586 2.451319 8.686692 99 1 0 18.350276 1.766353 8.515182 100 1 0 19.733213 0.699162 8.774913 101 1 0 18.434996 8.899900 3.727672 102 1 0 16.717965 8.515447 3.858418 103 1 0 17.647598 8.909824 5.311391 104 1 0 20.635795 4.260337 -2.728192 105 1 0 18.915297 4.405404 -3.077999 106 1 0 19.931441 5.856477 -2.990316 107 1 0 20.336970 -1.216883 -1.547762 108 1 0 20.424841 0.453511 -2.141555 109 1 0 21.907379 -0.366250 -1.637759 110 1 0 19.313313 -2.666832 7.135229 111 1 0 18.629952 -1.761892 5.807624 112 1 0 16.215925 8.015708 6.767051 113 1 0 15.698120 6.346759 7.055440 114 1 0 16.268560 7.345601 8.410741 115 1 0 17.845161 6.906482 -2.823713 116 1 0 16.641149 6.980070 -1.530564 117 1 0 17.288891 8.484842 -2.224506 118 1 0 19.478874 -3.741719 1.714501 119 1 0 18.810449 -2.236937 2.287258 120 1 0 21.482529 -1.188169 6.095058 121 1 0 20.682535 -0.864735 7.642621 122 1 0 21.190548 -2.463074 0.374110 123 1 0 21.330540 -2.319251 2.142277 124 1 0 18.669492 3.966892 7.213778 125 1 0 18.218985 7.468806 1.893897 126 1 0 20.302425 2.455651 -1.491091 127 1 0 20.685369 -1.017009 3.835483 128 1 0 17.976605 5.709400 7.745839 129 1 0 18.289713 8.057457 -0.017657 130 6 0 15.592139 -2.440091 3.705513 131 8 0 14.847710 -2.074441 4.620175 132 6 0 16.372144 -3.744775 3.748450 133 1 0 15.744398 -4.504913 4.225940 134 1 0 16.662774 -4.073202 2.745766 135 1 0 17.294693 -3.660159 4.342068 136 7 0 13.213380 -1.846122 1.527252 137 1 0 13.884440 -2.599810 1.586241 138 1 0 12.233090 -2.057524 1.415973 139 6 0 21.534200 12.004867 0.443940 140 8 0 21.404259 12.218743 1.641520 141 6 0 21.567092 13.127647 -0.584920 142 1 0 21.941913 14.034685 -0.106409 143 1 0 22.188722 12.884897 -1.453208 144 1 0 20.547894 13.324852 -0.939441 145 7 0 23.570722 9.591006 1.663546 146 1 0 24.285292 9.363242 2.359925 147 1 0 23.826868 10.116959 0.841212 148 6 0 21.836580 10.507248 5.864229 149 8 0 22.961677 10.705144 6.318758 150 6 0 21.104067 11.524741 5.008683 151 1 0 21.480355 11.497488 3.981544 152 1 0 20.023432 11.350864 4.976307 153 1 0 21.297681 12.522565 5.411846 154 7 0 26.045303 8.401540 5.793919 155 1 0 25.585624 8.055914 6.638154 156 1 0 26.506326 9.301768 5.850721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333656 0.0149154 0.0135173 Leave Link 202 at Tue Apr 1 18:10:46 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18759.9952690439 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 18:10:46 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75199 LenP2D= 218537. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1310 1296 1296 1296 1310 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 18:10:49 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 18:10:49 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= 0.002417 -0.012933 -0.003126 Rot= 1.000000 0.000068 0.000071 -0.000136 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000980 0.003327 0.022404 Rot= 1.000000 -0.000211 -0.000347 0.000038 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.54D-01 Max alpha theta= 5.737 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 18:10:53 2025, MaxMem= 4026531840 cpu: 56.1 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87780167939 DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87780167939 IErMin= 1 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.908 Goal= None Shift= 0.000 GapD= 85.908 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.27D-05 MaxDP=6.32D-03 OVMax= 7.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.27D-05 CP: 1.00D+00 E= -5072.88071013852 Delta-E= -0.002908459133 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88071013852 IErMin= 2 ErrMin= 3.15D-04 ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-05 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: -0.148D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.147D-01 0.101D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.41D-03 DE=-2.91D-03 OVMax= 4.84D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.00D+00 1.04D+00 E= -5072.88058420557 Delta-E= 0.000125932947 Rises=F Damp=F DIIS: error= 8.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88071013852 IErMin= 2 ErrMin= 3.15D-04 ErrMax= 8.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 7.14D-05 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.500D-01 0.698D+00 0.352D+00 Coeff-En: 0.000D+00 0.717D+00 0.283D+00 Coeff: -0.130D-01 0.712D+00 0.301D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.20D-03 DE= 1.26D-04 OVMax= 3.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 1.06D+00 4.06D-01 E= -5072.88078466570 Delta-E= -0.000200460130 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88078466570 IErMin= 4 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 7.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.314D+00 0.143D+00 0.569D+00 Coeff: -0.266D-01 0.314D+00 0.143D+00 0.569D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=2.80D-04 DE=-2.00D-04 OVMax= 1.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 1.07D+00 4.18D-01 5.48D-01 E= -5072.88078513941 Delta-E= -0.000000473701 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88078513941 IErMin= 4 ErrMin= 4.42D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.125D+00 0.509D-01 0.464D+00 0.373D+00 Coeff: -0.119D-01 0.125D+00 0.509D-01 0.464D+00 0.373D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.95D-04 DE=-4.74D-07 OVMax= 1.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.07D+00 3.99D-01 7.35D-01 4.43D-01 E= -5072.88078822086 Delta-E= -0.000003081452 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88078822086 IErMin= 4 ErrMin= 4.42D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 4.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.516D-01 0.184D-01 0.303D+00 0.330D+00 0.303D+00 Coeff: -0.558D-02 0.516D-01 0.184D-01 0.303D+00 0.330D+00 0.303D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=2.13D-04 DE=-3.08D-06 OVMax= 3.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 1.00D+00 1.07D+00 3.99D-01 7.70D-01 4.99D-01 CP: 5.39D-01 E= -5072.88078892523 Delta-E= -0.000000704375 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88078892523 IErMin= 7 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.953D-02 0.141D-02 0.138D+00 0.189D+00 0.273D+00 Coeff-Com: 0.390D+00 Coeff: -0.157D-02 0.953D-02 0.141D-02 0.138D+00 0.189D+00 0.273D+00 Coeff: 0.390D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=8.23D-05 DE=-7.04D-07 OVMax= 2.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.07D+00 4.06D-01 7.58D-01 5.82D-01 CP: 5.75D-01 5.00D-01 E= -5072.88078910619 Delta-E= -0.000000180957 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88078910619 IErMin= 8 ErrMin= 4.55D-06 ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.953D-02-0.517D-02 0.171D-01 0.504D-01 0.128D+00 Coeff-Com: 0.317D+00 0.502D+00 Coeff: 0.506D-03-0.953D-02-0.517D-02 0.171D-01 0.504D-01 0.128D+00 Coeff: 0.317D+00 0.502D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=5.69D-05 DE=-1.81D-07 OVMax= 1.27D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.07D+00 4.05D-01 7.77D-01 5.72D-01 CP: 6.40D-01 7.04D-01 8.63D-01 E= -5072.88078916236 Delta-E= -0.000000056174 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88078916236 IErMin= 9 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 4.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.682D-02-0.298D-02-0.173D-01-0.101D-01 0.129D-01 Coeff-Com: 0.849D-01 0.258D+00 0.681D+00 Coeff: 0.552D-03-0.682D-02-0.298D-02-0.173D-01-0.101D-01 0.129D-01 Coeff: 0.849D-01 0.258D+00 0.681D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=4.66D-05 DE=-5.62D-08 OVMax= 1.17D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.52D-08 CP: 1.00D+00 1.07D+00 4.06D-01 7.78D-01 5.87D-01 CP: 6.74D-01 7.84D-01 1.13D+00 1.20D+00 E= -5072.88078917906 Delta-E= -0.000000016698 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88078917906 IErMin=10 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03 0.463D-04 0.390D-03-0.159D-01-0.249D-01-0.409D-01 Coeff-Com: -0.748D-01-0.502D-01 0.379D+00 0.827D+00 Coeff: 0.108D-03 0.463D-04 0.390D-03-0.159D-01-0.249D-01-0.409D-01 Coeff: -0.748D-01-0.502D-01 0.379D+00 0.827D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=4.91D-05 DE=-1.67D-08 OVMax= 1.25D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.62D-08 CP: 1.00D+00 1.07D+00 4.06D-01 7.82D-01 5.96D-01 CP: 7.09D-01 8.62D-01 1.38D+00 1.73D+00 9.44D-01 E= -5072.88078918943 Delta-E= -0.000000010368 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88078918943 IErMin=11 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.426D-02 0.227D-02-0.621D-02-0.201D-01-0.509D-01 Coeff-Com: -0.130D+00-0.209D+00-0.806D-02 0.870D+00 0.547D+00 Coeff: -0.220D-03 0.426D-02 0.227D-02-0.621D-02-0.201D-01-0.509D-01 Coeff: -0.130D+00-0.209D+00-0.806D-02 0.870D+00 0.547D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=4.18D-05 DE=-1.04D-08 OVMax= 1.05D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.07D+00 4.06D-01 7.85D-01 6.02D-01 CP: 7.32D-01 9.31D-01 1.59D+00 2.10D+00 1.62D+00 CP: 5.54D-01 E= -5072.88078919502 Delta-E= -0.000000005595 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88078919502 IErMin=12 ErrMin= 6.59D-07 ErrMax= 6.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.321D-02 0.160D-02 0.972D-04-0.729D-02-0.252D-01 Coeff-Com: -0.729D-01-0.140D+00-0.125D+00 0.386D+00 0.409D+00 0.571D+00 Coeff: -0.199D-03 0.321D-02 0.160D-02 0.972D-04-0.729D-02-0.252D-01 Coeff: -0.729D-01-0.140D+00-0.125D+00 0.386D+00 0.409D+00 0.571D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=1.83D-05 DE=-5.60D-09 OVMax= 4.56D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.07D+00 4.06D-01 7.86D-01 6.06D-01 CP: 7.42D-01 9.57D-01 1.68D+00 2.29D+00 1.76D+00 CP: 8.36D-01 7.28D-01 E= -5072.88078919585 Delta-E= -0.000000000822 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88078919585 IErMin=13 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-04 0.117D-02 0.547D-03 0.157D-02-0.237D-03-0.529D-02 Coeff-Com: -0.196D-01-0.474D-01-0.851D-01 0.588D-01 0.155D+00 0.403D+00 Coeff-Com: 0.538D+00 Coeff: -0.828D-04 0.117D-02 0.547D-03 0.157D-02-0.237D-03-0.529D-02 Coeff: -0.196D-01-0.474D-01-0.851D-01 0.588D-01 0.155D+00 0.403D+00 Coeff: 0.538D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=5.73D-06 DE=-8.22D-10 OVMax= 1.39D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 8.55D-09 CP: 1.00D+00 1.07D+00 4.06D-01 7.87D-01 6.06D-01 CP: 7.46D-01 9.66D-01 1.70D+00 2.35D+00 1.84D+00 CP: 8.54D-01 9.01D-01 6.47D-01 E= -5072.88078919547 Delta-E= 0.000000000378 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88078919585 IErMin=14 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 9.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.519D-04-0.223D-05 0.102D-02 0.152D-02 0.223D-02 Coeff-Com: 0.352D-02 0.518D-03-0.298D-01-0.510D-01 0.107D-01 0.146D+00 Coeff-Com: 0.380D+00 0.536D+00 Coeff: -0.114D-04 0.519D-04-0.223D-05 0.102D-02 0.152D-02 0.223D-02 Coeff: 0.352D-02 0.518D-03-0.298D-01-0.510D-01 0.107D-01 0.146D+00 Coeff: 0.380D+00 0.536D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.36D-09 MaxDP=1.86D-06 DE= 3.78D-10 OVMax= 4.03D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.75D-09 CP: 1.00D+00 1.07D+00 4.06D-01 7.87D-01 6.07D-01 CP: 7.47D-01 9.69D-01 1.71D+00 2.37D+00 1.86D+00 CP: 8.78D-01 9.35D-01 8.28D-01 7.07D-01 E= -5072.88078919625 Delta-E= -0.000000000779 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88078919625 IErMin=15 ErrMin= 4.30D-08 ErrMax= 4.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-05-0.133D-03-0.798D-04 0.437D-03 0.102D-02 0.216D-02 Coeff-Com: 0.494D-02 0.708D-02-0.712D-02-0.409D-01-0.148D-01 0.367D-01 Coeff-Com: 0.169D+00 0.341D+00 0.501D+00 Coeff: 0.425D-05-0.133D-03-0.798D-04 0.437D-03 0.102D-02 0.216D-02 Coeff: 0.494D-02 0.708D-02-0.712D-02-0.409D-01-0.148D-01 0.367D-01 Coeff: 0.169D+00 0.341D+00 0.501D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.63D-09 MaxDP=7.97D-07 DE=-7.79D-10 OVMax= 1.28D-06 SCF Done: E(RB3LYP) = -5072.88078920 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0158 KE= 4.994043504774D+03 PE=-4.950386296442D+04 EE= 2.067694340141D+04 Leave Link 502 at Tue Apr 1 18:16:44 2025, MaxMem= 4026531840 cpu: 6311.9 elap: 351.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 18:16:44 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75199 LenP2D= 218537. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 18:16:45 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 18:16:45 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 18:18:03 2025, MaxMem= 4026531840 cpu: 1411.2 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04958296D+01 6.03935032D-01-1.31229928D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000171349 -0.000002560 0.000103363 2 1 -0.000162644 -0.000233793 -0.000141231 3 6 -0.000106755 0.000008518 0.000062614 4 1 -0.000021576 0.000017093 -0.000052831 5 6 0.000260076 -0.000259362 -0.000064281 6 1 -0.000099410 -0.000023734 0.000009163 7 1 -0.000105534 -0.000061886 -0.000004882 8 6 -0.000114583 0.000274935 0.000025555 9 1 -0.000044555 -0.000012865 0.000088172 10 1 0.000076085 -0.000046021 0.000009530 11 16 0.000092003 -0.000116103 0.000108673 12 6 -0.000026164 0.000007917 -0.000009589 13 1 -0.000014823 0.000024485 -0.000004086 14 1 0.000009659 -0.000027846 0.000011747 15 1 0.000005129 0.000010680 0.000015616 16 6 0.000050006 0.000539461 0.000209727 17 8 0.000021947 -0.000173113 -0.000039843 18 7 0.000333128 -0.000045714 0.000044921 19 1 0.000018208 0.000021280 -0.000006383 20 6 -0.000089595 -0.000071851 -0.000030439 21 1 0.000061260 0.000044798 0.000009813 22 6 0.000018301 0.000113486 -0.000148525 23 1 0.000026235 -0.000043831 -0.000022334 24 1 0.000038102 -0.000017476 -0.000030942 25 16 0.000069318 -0.000149735 0.000004187 26 6 -0.000285247 0.000235293 0.000219460 27 8 -0.000035100 -0.000038139 -0.000327474 28 7 -0.000191704 0.000124419 0.000082933 29 1 0.000031252 -0.000094131 0.000046325 30 6 0.000074370 -0.000102637 -0.000060910 31 1 0.000009255 0.000076808 -0.000011825 32 6 0.000032952 -0.000048678 0.000008789 33 1 0.000028269 0.000076758 0.000001980 34 1 -0.000021833 -0.000046767 -0.000041829 35 16 0.000140394 0.000148758 -0.000035014 36 6 0.000275923 0.000142258 0.000065785 37 8 -0.000140494 -0.000134802 -0.000010885 38 7 0.000025723 -0.000089586 -0.000083100 39 1 0.000017625 -0.000030490 0.000056487 40 6 0.000164176 -0.000070732 0.000241199 41 1 0.000004366 0.000090401 0.000006284 42 6 -0.000033283 -0.000030191 -0.000045888 43 1 0.000015281 -0.000089606 0.000011482 44 1 -0.000011335 0.000003670 -0.000072150 45 6 0.000019624 -0.000054206 0.000014419 46 7 -0.000052841 0.000044954 0.000096337 47 1 0.000008256 -0.000001307 0.000026533 48 6 0.000086299 -0.000008542 -0.000127960 49 1 0.000003291 0.000004702 0.000013982 50 7 -0.000028709 0.000058306 -0.000046329 51 6 0.000022365 0.000021276 0.000130473 52 1 -0.000008889 -0.000005815 0.000035415 53 6 -0.000442459 0.000125150 -0.000372369 54 8 0.000078541 -0.000124835 0.000006619 55 26 0.000040625 0.000134116 -0.000120480 56 6 -0.000069803 -0.000149111 -0.000204999 57 6 -0.000119999 0.000369363 -0.000294138 58 6 -0.000046981 0.000017233 0.000238280 59 6 0.000009519 -0.000060804 0.000017266 60 7 0.000067969 0.000049936 0.000085187 61 6 -0.000005169 -0.000052599 0.000220102 62 6 0.000255520 0.000044737 -0.000248455 63 6 0.000095440 -0.001263811 0.000448542 64 6 -0.000297421 0.000215843 0.000081268 65 6 -0.000004932 0.000481502 -0.000048050 66 6 -0.000065682 0.000159193 0.000000666 67 6 0.000097879 -0.000063794 -0.000061030 68 6 0.000361386 0.000171565 -0.000224791 69 8 -0.000227501 -0.000209429 0.000038719 70 8 0.000024469 0.000098155 -0.000118931 71 7 -0.000105606 -0.000022618 0.000047774 72 6 0.000032693 0.000013115 -0.000201893 73 6 0.000015716 -0.000020578 0.000075598 74 6 0.000018067 0.000122037 -0.000079214 75 6 0.000316723 -0.000128984 -0.000058394 76 6 0.000032783 -0.000000721 0.000034690 77 6 -0.000272791 -0.000209974 0.000114028 78 6 0.000045665 0.000112438 -0.000063374 79 7 0.000114998 -0.000072700 -0.000015202 80 6 0.000098168 0.000059289 -0.000166119 81 6 -0.000099630 0.000012830 0.000120911 82 6 0.000004567 0.000100671 0.000011377 83 6 -0.000056393 -0.000046769 -0.000164763 84 6 -0.000013789 0.000032058 -0.000029741 85 6 -0.000110868 -0.000098072 -0.000014781 86 6 0.000010304 0.000005130 0.000001325 87 7 -0.000158311 -0.000248587 -0.000199703 88 6 -0.000020673 0.000042031 0.000157546 89 6 0.000114947 0.000049823 0.000051503 90 6 -0.000007862 -0.000104549 -0.000069063 91 6 0.000129992 0.000266430 0.000058311 92 6 0.000010219 0.000009085 0.000007982 93 6 -0.000069042 0.000044322 0.000063957 94 6 0.000036165 -0.000096666 0.000236602 95 6 -0.000070400 -0.000090388 -0.000401842 96 8 -0.000047285 0.000144052 0.000051653 97 8 -0.000066934 0.000046516 0.000043264 98 1 -0.000000273 -0.000011153 -0.000005726 99 1 0.000006247 -0.000001070 -0.000009694 100 1 -0.000010368 0.000007806 -0.000006272 101 1 -0.000021872 -0.000006172 0.000024720 102 1 -0.000009537 0.000010858 0.000018121 103 1 0.000025305 -0.000008605 -0.000018581 104 1 -0.000007534 -0.000004798 -0.000000365 105 1 0.000000147 0.000016611 0.000006960 106 1 0.000022502 -0.000000734 -0.000003640 107 1 0.000194059 -0.000279353 0.000393884 108 1 -0.000060481 0.000076301 -0.000083636 109 1 -0.000204563 -0.000064202 0.000022856 110 1 -0.000068170 0.000023210 0.000018547 111 1 0.000046847 0.000003779 -0.000028799 112 1 0.000006793 -0.000011301 -0.000002848 113 1 -0.000027133 0.000001032 0.000002484 114 1 0.000011784 -0.000011193 -0.000008189 115 1 -0.000029694 0.000011640 0.000004865 116 1 -0.000009780 -0.000009860 -0.000000416 117 1 0.000000640 -0.000014781 0.000010048 118 1 0.000045092 -0.000005570 0.000114215 119 1 -0.000104372 -0.000014699 -0.000017818 120 1 0.000007169 0.000095299 -0.000011540 121 1 0.000013664 -0.000039201 -0.000007442 122 1 -0.000085254 0.000167833 -0.000187069 123 1 0.000054123 -0.000021391 0.000042532 124 1 -0.000013269 -0.000000265 -0.000005804 125 1 -0.000009690 -0.000014175 0.000012326 126 1 0.000009774 0.000095143 0.000156725 127 1 0.000057173 0.000095127 0.000035779 128 1 -0.000007580 -0.000003298 0.000014689 129 1 0.000022883 0.000022738 -0.000033450 130 6 0.000018318 0.000394142 0.000219958 131 8 0.000032821 -0.000260276 -0.000099505 132 6 0.000225076 0.000079920 -0.000047382 133 1 0.000059943 -0.000062400 0.000012660 134 1 -0.000089426 -0.000048080 -0.000048618 135 1 -0.000196044 0.000145943 0.000006384 136 7 -0.000169401 -0.000219717 -0.000021800 137 1 0.000089975 -0.000018486 -0.000067917 138 1 -0.000039100 0.000011679 -0.000100105 139 6 -0.000611669 0.000056868 0.000031562 140 8 0.000265183 -0.000067150 0.000037914 141 6 0.000161218 0.000058897 0.000029060 142 1 0.000009587 -0.000046063 0.000002972 143 1 -0.000042932 -0.000053289 -0.000016375 144 1 -0.000001571 0.000034999 -0.000020764 145 7 0.000052102 0.000036895 -0.000000418 146 1 -0.000005045 0.000072689 0.000076877 147 1 0.000032722 -0.000015355 -0.000075956 148 6 0.000296898 -0.000123827 -0.000281795 149 8 -0.000130148 0.000178263 0.000289532 150 6 -0.000237260 -0.000074456 0.000166373 151 1 -0.000087888 -0.000015742 -0.000122560 152 1 0.000028706 0.000124681 -0.000028196 153 1 0.000136094 -0.000045842 -0.000006290 154 7 0.000056237 -0.000149451 0.000199678 155 1 0.000031925 0.000055709 -0.000015304 156 1 0.000011069 0.000023525 0.000034474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263811 RMS 0.000135027 Leave Link 716 at Tue Apr 1 18:18:04 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833242 RMS 0.000134338 Search for a local minimum. Step number 48 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13434D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 38 44 45 46 48 DE= -2.82D-04 DEPred=-3.54D-04 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 9.5137D-01 7.4081D-01 Trust test= 7.95D-01 RLast= 2.47D-01 DXMaxT set to 7.41D-01 ITU= 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 ITU= -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00086 0.00192 0.00231 0.00239 Eigenvalues --- 0.00254 0.00259 0.00268 0.00288 0.00316 Eigenvalues --- 0.00320 0.00356 0.00379 0.00405 0.00428 Eigenvalues --- 0.00457 0.00515 0.00543 0.00605 0.00649 Eigenvalues --- 0.00694 0.00758 0.00765 0.00773 0.00782 Eigenvalues --- 0.00796 0.00899 0.00927 0.00979 0.01013 Eigenvalues --- 0.01058 0.01098 0.01112 0.01144 0.01229 Eigenvalues --- 0.01248 0.01309 0.01344 0.01365 0.01376 Eigenvalues --- 0.01401 0.01421 0.01433 0.01459 0.01487 Eigenvalues --- 0.01522 0.01527 0.01561 0.01581 0.01594 Eigenvalues --- 0.01614 0.01621 0.01644 0.01678 0.01697 Eigenvalues --- 0.01747 0.01819 0.01858 0.01872 0.01917 Eigenvalues --- 0.01938 0.01953 0.01963 0.01968 0.01983 Eigenvalues --- 0.02006 0.02031 0.02046 0.02068 0.02096 Eigenvalues --- 0.02123 0.02142 0.02148 0.02177 0.02204 Eigenvalues --- 0.02216 0.02250 0.02266 0.02307 0.02332 Eigenvalues --- 0.02378 0.02442 0.02495 0.02521 0.02619 Eigenvalues --- 0.02689 0.02860 0.02944 0.03075 0.03214 Eigenvalues --- 0.03326 0.03429 0.03536 0.03610 0.03680 Eigenvalues --- 0.03919 0.03936 0.04174 0.04256 0.04275 Eigenvalues --- 0.04340 0.04482 0.04569 0.04640 0.04718 Eigenvalues --- 0.04765 0.04834 0.04918 0.04992 0.05057 Eigenvalues --- 0.05107 0.05150 0.05172 0.05341 0.05353 Eigenvalues --- 0.05356 0.05372 0.05451 0.05509 0.05576 Eigenvalues --- 0.05666 0.05674 0.05676 0.05688 0.05820 Eigenvalues --- 0.05830 0.05924 0.05966 0.06183 0.06326 Eigenvalues --- 0.06404 0.06575 0.06674 0.06825 0.06877 Eigenvalues --- 0.06946 0.06989 0.07011 0.07017 0.07045 Eigenvalues --- 0.07066 0.07069 0.07078 0.07183 0.07185 Eigenvalues --- 0.07204 0.07236 0.07312 0.07401 0.07466 Eigenvalues --- 0.07498 0.07520 0.07649 0.07999 0.08086 Eigenvalues --- 0.08205 0.08839 0.08984 0.09148 0.09593 Eigenvalues --- 0.09612 0.09751 0.09774 0.09844 0.09955 Eigenvalues --- 0.10187 0.10747 0.11213 0.11529 0.11642 Eigenvalues --- 0.11853 0.12203 0.12597 0.12924 0.13112 Eigenvalues --- 0.13155 0.13358 0.13456 0.13487 0.13574 Eigenvalues --- 0.13653 0.14104 0.14359 0.14697 0.15271 Eigenvalues --- 0.15339 0.15509 0.15748 0.15819 0.15892 Eigenvalues --- 0.15895 0.15939 0.15955 0.15982 0.15990 Eigenvalues --- 0.15990 0.15994 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16007 0.16009 0.16013 0.16021 Eigenvalues --- 0.16036 0.16049 0.16055 0.16065 0.16076 Eigenvalues --- 0.16109 0.16132 0.16199 0.16350 0.16384 Eigenvalues --- 0.16430 0.16534 0.17018 0.17325 0.17556 Eigenvalues --- 0.17716 0.17898 0.18078 0.18557 0.18806 Eigenvalues --- 0.18918 0.19173 0.19373 0.19424 0.19927 Eigenvalues --- 0.19944 0.20073 0.20462 0.20742 0.21144 Eigenvalues --- 0.21385 0.21699 0.22238 0.22447 0.22566 Eigenvalues --- 0.22607 0.22798 0.22860 0.22930 0.23011 Eigenvalues --- 0.23428 0.23525 0.23592 0.23695 0.23724 Eigenvalues --- 0.23773 0.23838 0.23903 0.24213 0.24248 Eigenvalues --- 0.24340 0.24369 0.24455 0.24668 0.24766 Eigenvalues --- 0.24821 0.24836 0.24846 0.24914 0.24927 Eigenvalues --- 0.24938 0.24958 0.24959 0.24966 0.24979 Eigenvalues --- 0.24983 0.24990 0.25010 0.25016 0.25023 Eigenvalues --- 0.25035 0.25083 0.25323 0.25381 0.25937 Eigenvalues --- 0.26018 0.26696 0.26942 0.27126 0.27307 Eigenvalues --- 0.27821 0.27912 0.28125 0.28210 0.28368 Eigenvalues --- 0.28461 0.28638 0.28668 0.28722 0.29182 Eigenvalues --- 0.29553 0.29612 0.29769 0.30255 0.30588 Eigenvalues --- 0.30714 0.30984 0.31417 0.31626 0.31783 Eigenvalues --- 0.31981 0.32154 0.32409 0.32452 0.32515 Eigenvalues --- 0.32546 0.32685 0.33100 0.33379 0.33686 Eigenvalues --- 0.33855 0.33866 0.33878 0.33893 0.33928 Eigenvalues --- 0.33943 0.33951 0.33961 0.33969 0.33974 Eigenvalues --- 0.33981 0.33987 0.34031 0.34067 0.34130 Eigenvalues --- 0.34146 0.34173 0.34174 0.34210 0.34225 Eigenvalues --- 0.34237 0.34247 0.34265 0.34272 0.34308 Eigenvalues --- 0.34329 0.34332 0.34341 0.34346 0.34359 Eigenvalues --- 0.34369 0.34373 0.34376 0.34410 0.34416 Eigenvalues --- 0.34422 0.34428 0.34438 0.34447 0.34454 Eigenvalues --- 0.34462 0.34500 0.34522 0.34530 0.34567 Eigenvalues --- 0.34606 0.34615 0.34636 0.34649 0.34670 Eigenvalues --- 0.34685 0.34736 0.34755 0.34799 0.35007 Eigenvalues --- 0.35348 0.35438 0.35580 0.35591 0.35614 Eigenvalues --- 0.35686 0.36121 0.36186 0.36320 0.36634 Eigenvalues --- 0.37296 0.37493 0.37591 0.37810 0.38592 Eigenvalues --- 0.39069 0.39359 0.39657 0.40517 0.41107 Eigenvalues --- 0.41699 0.41827 0.42177 0.43404 0.43740 Eigenvalues --- 0.44277 0.44670 0.44775 0.45207 0.45352 Eigenvalues --- 0.45444 0.45513 0.45911 0.45944 0.46018 Eigenvalues --- 0.46044 0.46075 0.46117 0.46782 0.47721 Eigenvalues --- 0.48344 0.48511 0.48687 0.48995 0.49034 Eigenvalues --- 0.49344 0.49811 0.50143 0.51170 0.51317 Eigenvalues --- 0.52083 0.52242 0.52536 0.52972 0.53458 Eigenvalues --- 0.53742 0.54474 0.57293 0.58549 0.66470 Eigenvalues --- 0.70547 0.71926 0.76429 0.82562 0.82691 Eigenvalues --- 0.84887 0.88321 0.89722 0.91003 0.91180 Eigenvalues --- 0.91575 0.92227 0.93024 1.34960 1.53004 Eigenvalues --- 4.82897 26.40091 RFO step: Lambda=-1.55785783D-04 EMin= 6.42199837D-04 Quartic linear search produced a step of -0.03972. Iteration 1 RMS(Cart)= 0.02003734 RMS(Int)= 0.00011090 Iteration 2 RMS(Cart)= 0.00023317 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000302 ITry= 1 IFail=0 DXMaxC= 2.10D-01 DCOld= 1.00D+10 DXMaxT= 7.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98387 0.00008 -0.00006 0.00041 0.00035 1.98422 R2 2.74382 0.00002 0.00007 -0.00081 -0.00075 2.74307 R3 2.58457 -0.00010 0.00003 -0.00084 -0.00081 2.58376 R4 2.07054 -0.00004 0.00001 -0.00026 -0.00025 2.07029 R5 2.91646 -0.00005 -0.00004 -0.00059 -0.00063 2.91583 R6 2.91897 0.00003 0.00001 0.00029 0.00029 2.91927 R7 2.07467 -0.00000 -0.00001 0.00012 0.00012 2.07478 R8 2.06947 0.00002 -0.00000 0.00002 0.00002 2.06949 R9 2.89192 0.00013 0.00003 0.00033 0.00036 2.89228 R10 2.06183 0.00002 0.00001 0.00003 0.00004 2.06187 R11 2.06629 0.00001 0.00001 -0.00005 -0.00004 2.06626 R12 3.48751 -0.00007 -0.00003 0.00082 0.00079 3.48830 R13 3.44864 0.00002 -0.00000 0.00000 -0.00000 3.44863 R14 4.71214 0.00008 -0.00018 0.00243 0.00225 4.71439 R15 2.06573 0.00001 -0.00000 0.00002 0.00002 2.06574 R16 2.06342 -0.00002 -0.00000 -0.00006 -0.00006 2.06336 R17 2.06692 -0.00001 0.00000 -0.00006 -0.00005 2.06687 R18 2.32147 -0.00015 0.00001 -0.00023 -0.00022 2.32125 R19 2.57567 0.00030 0.00004 -0.00031 -0.00027 2.57540 R20 1.91882 0.00000 0.00002 -0.00016 -0.00014 1.91868 R21 2.76493 -0.00006 0.00006 -0.00072 -0.00065 2.76427 R22 2.59980 0.00003 0.00003 0.00009 0.00011 2.59992 R23 2.06893 -0.00005 0.00000 -0.00012 -0.00012 2.06881 R24 2.91555 0.00017 0.00000 0.00038 0.00038 2.91593 R25 2.90672 -0.00028 -0.00003 -0.00024 -0.00027 2.90644 R26 2.06939 0.00004 -0.00000 0.00006 0.00006 2.06945 R27 2.06713 -0.00001 -0.00000 0.00000 0.00000 2.06713 R28 3.46363 -0.00022 -0.00002 0.00010 0.00008 3.46371 R29 3.59374 0.00016 0.00013 -0.00010 0.00003 3.59377 R30 2.33261 -0.00024 -0.00003 0.00022 0.00019 2.33280 R31 2.54670 0.00010 0.00005 -0.00037 -0.00032 2.54638 R32 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0.00030 0.00520 0.00550 -0.00000 D339 1.13172 0.00014 -0.00000 -0.00018 -0.00018 1.13154 D340 -3.07513 0.00014 -0.00002 -0.00017 -0.00019 -3.07532 D341 -0.98859 0.00013 -0.00001 -0.00040 -0.00041 -0.98900 D342 -1.05836 -0.00007 0.00002 -0.00033 -0.00031 -1.05867 D343 1.01797 -0.00007 0.00001 -0.00032 -0.00031 1.01766 D344 3.10451 -0.00008 0.00002 -0.00055 -0.00053 3.10398 D345 3.08353 -0.00007 -0.00004 -0.00066 -0.00070 3.08283 D346 -1.12332 -0.00007 -0.00006 -0.00065 -0.00071 -1.12402 D347 0.96323 -0.00008 -0.00005 -0.00088 -0.00093 0.96230 D348 0.03833 0.00010 0.00023 -0.00142 -0.00120 0.03713 D349 -3.07828 0.00006 0.00012 -0.00156 -0.00145 -3.07972 D350 3.11065 0.00012 0.00009 -0.00069 -0.00060 3.11005 D351 -0.00596 0.00009 -0.00002 -0.00083 -0.00085 -0.00681 D352 -0.02666 -0.00003 -0.00008 0.00104 0.00096 -0.02570 D353 3.08777 -0.00007 -0.00012 0.00043 0.00031 3.08808 D354 -3.09940 -0.00006 0.00006 0.00032 0.00037 -3.09902 D355 0.01503 -0.00010 0.00002 -0.00029 -0.00027 0.01476 D356 -3.12266 -0.00007 -0.00009 0.00152 0.00143 -3.12123 D357 -0.01146 -0.00006 -0.00007 0.00034 0.00027 -0.01119 D358 -0.00570 -0.00004 0.00001 0.00167 0.00168 -0.00402 D359 3.10550 -0.00003 0.00003 0.00049 0.00052 3.10602 D360 0.01416 -0.00003 -0.00000 -0.00174 -0.00174 0.01242 D361 -3.14114 -0.00002 0.00009 -0.00175 -0.00166 3.14039 D362 -3.09487 -0.00004 -0.00002 -0.00048 -0.00051 -3.09538 D363 0.03301 -0.00003 0.00007 -0.00049 -0.00042 0.03259 D364 -0.83008 -0.00001 -0.00029 0.00502 0.00473 -0.82535 D365 1.25164 0.00001 -0.00032 0.00537 0.00505 1.25669 D366 -2.92284 0.00001 -0.00035 0.00563 0.00528 -2.91757 D367 2.27371 0.00000 -0.00027 0.00356 0.00329 2.27700 D368 -1.92776 0.00003 -0.00030 0.00391 0.00361 -1.92415 D369 0.18094 0.00002 -0.00033 0.00416 0.00384 0.18478 D370 3.09544 0.00004 -0.00005 0.00072 0.00067 3.09611 D371 -0.01879 0.00008 -0.00001 0.00133 0.00132 -0.01747 D372 -0.03345 0.00003 -0.00013 0.00073 0.00060 -0.03285 D373 3.13551 0.00007 -0.00010 0.00134 0.00124 3.13675 D374 -1.14361 -0.00018 0.00005 -0.00023 -0.00018 -1.14379 D375 1.00521 -0.00009 0.00005 -0.00052 -0.00046 1.00474 D376 3.10528 -0.00010 0.00003 -0.00038 -0.00035 3.10493 D377 1.98212 -0.00017 0.00016 -0.00024 -0.00008 1.98204 D378 -2.15224 -0.00008 0.00016 -0.00053 -0.00037 -2.15261 D379 -0.05218 -0.00009 0.00013 -0.00039 -0.00025 -0.05243 D380 1.15951 0.00004 0.00000 0.00006 0.00006 1.15957 D381 -3.03912 0.00005 0.00000 0.00005 0.00006 -3.03907 D382 -0.95770 0.00005 0.00001 0.00003 0.00004 -0.95766 D383 -1.06207 -0.00003 -0.00004 0.00057 0.00053 -1.06153 D384 1.02249 -0.00002 -0.00003 0.00057 0.00053 1.02302 D385 3.10391 -0.00002 -0.00003 0.00054 0.00052 3.10442 D386 3.10416 -0.00002 -0.00001 0.00025 0.00024 3.10441 D387 -1.09447 -0.00002 -0.00001 0.00025 0.00024 -1.09423 D388 0.98695 -0.00002 0.00000 0.00022 0.00022 0.98718 D389 0.04098 -0.00002 -0.00006 0.00173 0.00167 0.04265 D390 -3.09278 -0.00004 -0.00008 0.00115 0.00107 -3.09171 D391 -3.13788 -0.00005 0.00000 -0.00017 -0.00017 -3.13805 D392 0.01154 -0.00007 -0.00002 -0.00075 -0.00077 0.01077 D393 -0.07829 0.00010 0.00024 -0.00109 -0.00084 -0.07914 D394 3.08453 0.00014 0.00016 0.00173 0.00189 3.08642 D395 3.10106 0.00013 0.00018 0.00086 0.00103 3.10209 D396 -0.01930 0.00016 0.00009 0.00367 0.00376 -0.01554 D397 -3.13303 -0.00007 -0.00009 -0.00315 -0.00324 -3.13626 D398 0.01761 0.00000 -0.00006 0.00130 0.00124 0.01885 D399 0.00083 -0.00006 -0.00007 -0.00258 -0.00264 -0.00181 D400 -3.13172 0.00002 -0.00004 0.00187 0.00184 -3.12988 D401 -0.01201 0.00015 0.00012 0.00453 0.00465 -0.00736 D402 3.12614 0.00021 0.00032 0.00661 0.00693 3.13307 D403 3.12006 0.00007 0.00008 -0.00015 -0.00007 3.11999 D404 -0.02498 0.00013 0.00029 0.00193 0.00221 -0.02277 D405 -0.99915 -0.00005 0.00006 -0.00384 -0.00378 -1.00293 D406 1.09567 -0.00005 0.00006 -0.00382 -0.00376 1.09191 D407 -3.09966 -0.00006 0.00007 -0.00397 -0.00389 -3.10355 D408 2.15351 0.00005 0.00010 0.00161 0.00171 2.15522 D409 -2.03485 0.00005 0.00010 0.00163 0.00173 -2.03312 D410 0.05301 0.00004 0.00011 0.00148 0.00160 0.05461 D411 -3.10050 -0.00017 -0.00022 -0.00253 -0.00275 -3.10325 D412 0.02009 -0.00020 -0.00013 -0.00531 -0.00545 0.01464 D413 0.04436 -0.00023 -0.00041 -0.00450 -0.00491 0.03945 D414 -3.11824 -0.00026 -0.00033 -0.00728 -0.00761 -3.12585 D415 1.91997 -0.00012 0.00008 -0.00659 -0.00651 1.91346 D416 -2.29648 -0.00017 0.00008 -0.00633 -0.00626 -2.30273 D417 -0.25121 -0.00005 0.00011 -0.00629 -0.00618 -0.25738 D418 -1.22568 -0.00004 0.00031 -0.00414 -0.00383 -1.22950 D419 0.84106 -0.00009 0.00032 -0.00388 -0.00357 0.83749 D420 2.88633 0.00003 0.00035 -0.00384 -0.00349 2.88284 D421 1.96682 -0.00031 0.00029 -0.01580 -0.01551 1.95131 D422 -2.19694 -0.00007 0.00050 -0.01384 -0.01335 -2.21028 D423 -0.16151 -0.00012 0.00046 -0.01454 -0.01408 -0.17559 D424 -0.14471 -0.00012 0.00030 -0.01509 -0.01480 -0.15951 D425 1.97472 0.00012 0.00051 -0.01314 -0.01263 1.96209 D426 -2.27304 0.00007 0.00047 -0.01383 -0.01336 -2.28641 D427 -2.16292 -0.00026 0.00029 -0.01598 -0.01569 -2.17861 D428 -0.04349 -0.00001 0.00050 -0.01402 -0.01353 -0.05701 D429 1.99193 -0.00007 0.00046 -0.01472 -0.01426 1.97768 D430 3.03385 0.00014 0.00013 0.02825 0.02838 3.06222 D431 -0.12002 0.00009 -0.00011 0.03105 0.03093 -0.08909 D432 0.88423 -0.00004 -0.00005 0.02599 0.02595 0.91018 D433 -2.26964 -0.00009 -0.00029 0.02879 0.02850 -2.24113 D434 -1.08819 0.00001 -0.00005 0.02693 0.02688 -1.06131 D435 2.04113 -0.00005 -0.00029 0.02972 0.02943 2.07056 D436 -2.46086 -0.00007 -0.00021 -0.00297 -0.00319 -2.46405 D437 -0.34377 -0.00003 -0.00030 -0.00168 -0.00198 -0.34575 D438 1.75605 -0.00002 -0.00038 -0.00122 -0.00160 1.75446 D439 0.65395 -0.00003 -0.00046 -0.00655 -0.00701 0.64694 D440 2.77104 0.00001 -0.00055 -0.00525 -0.00580 2.76524 D441 -1.41232 0.00003 -0.00063 -0.00479 -0.00542 -1.41774 D442 -2.66697 0.00014 -0.00074 0.01221 0.01147 -2.65550 D443 -0.53991 0.00014 -0.00066 0.01161 0.01096 -0.52895 D444 1.55785 0.00012 -0.00073 0.01170 0.01096 1.56881 D445 0.47574 -0.00007 -0.00079 -0.00120 -0.00199 0.47376 D446 2.60281 -0.00007 -0.00070 -0.00180 -0.00250 2.60030 D447 -1.58262 -0.00009 -0.00078 -0.00172 -0.00250 -1.58512 D448 -1.74000 -0.00002 -0.00282 0.03144 0.02863 -1.71138 D449 0.36640 0.00002 -0.00280 0.03176 0.02896 0.39536 D450 2.48270 0.00003 -0.00260 0.03075 0.02815 2.51085 D451 1.37744 0.00013 -0.00309 0.03077 0.02768 1.40512 D452 -2.79934 0.00017 -0.00308 0.03109 0.02802 -2.77132 D453 -0.68305 0.00018 -0.00288 0.03009 0.02721 -0.65584 Item Value Threshold Converged? Maximum Force 0.000833 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.209627 0.010000 NO RMS Displacement 0.020064 0.006667 NO Predicted change in Energy=-8.093893D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 18:18:04 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.754093 -1.717073 2.541938 2 1 0 16.392767 -2.060674 1.782632 3 6 0 15.047688 -0.464172 2.346257 4 1 0 15.048032 0.112061 3.278024 5 6 0 15.706028 0.343418 1.208184 6 1 0 15.855115 -0.334990 0.357901 7 1 0 15.011354 1.128386 0.891084 8 6 0 17.082525 0.928833 1.532324 9 1 0 17.715812 0.171251 1.996553 10 1 0 17.581290 1.250167 0.613879 11 16 0 17.116717 2.358687 2.699286 12 6 0 16.138580 3.570950 1.748459 13 1 0 15.089955 3.265258 1.704821 14 1 0 16.220177 4.523250 2.276358 15 1 0 16.545780 3.688243 0.740145 16 6 0 13.555212 -0.643658 1.990263 17 8 0 12.743266 0.270850 2.105452 18 7 0 21.650141 10.748178 -0.087380 19 1 0 21.458076 10.654160 -1.079929 20 6 0 21.290826 9.571464 0.703818 21 1 0 20.304174 9.700011 1.160439 22 6 0 21.293597 8.324081 -0.204483 23 1 0 22.290841 8.188149 -0.636090 24 1 0 21.064587 7.435459 0.390897 25 16 0 20.097681 8.385103 -1.592159 26 6 0 22.254593 9.303901 1.872185 27 8 0 21.826936 8.723717 2.874383 28 7 0 21.183146 9.331642 6.080754 29 1 0 20.214615 9.237781 5.803033 30 6 0 21.694608 8.356458 7.026542 31 1 0 21.931178 8.847929 7.977027 32 6 0 20.671786 7.227814 7.252930 33 1 0 20.505617 6.677073 6.321958 34 1 0 21.078645 6.537690 7.996545 35 16 0 19.041347 7.883447 7.805456 36 6 0 23.025342 7.730658 6.570236 37 8 0 23.870817 7.385541 7.405043 38 7 0 23.171016 7.533029 5.237792 39 1 0 22.541297 7.990409 4.574975 40 6 0 24.409412 6.977034 4.701748 41 1 0 24.771611 6.255253 5.440567 42 6 0 24.199876 6.286448 3.339502 43 1 0 23.893818 7.036883 2.608949 44 1 0 25.179612 5.922369 3.001994 45 6 0 23.198220 5.175202 3.333194 46 7 0 23.505682 3.856475 3.641392 47 1 0 24.413602 3.495331 3.893000 48 6 0 22.373004 3.112726 3.516047 49 1 0 22.323707 2.047702 3.685488 50 7 0 21.359649 3.876971 3.154188 51 6 0 21.857575 5.157863 3.038295 52 1 0 21.221610 5.984807 2.763088 53 6 0 25.431659 8.132167 4.600048 54 8 0 25.649325 8.753625 3.556184 55 26 0 19.452563 3.219009 2.864938 56 6 0 20.384033 0.000766 3.603544 57 6 0 20.103028 2.639667 -0.431910 58 6 0 18.514036 6.444205 2.117955 59 6 0 18.854022 3.802982 6.166434 60 7 0 20.124813 1.640497 1.797857 61 6 0 20.369422 0.372883 2.257768 62 6 0 20.632364 -0.549239 1.150503 63 6 0 20.607694 0.211167 0.013107 64 6 0 20.285612 1.571882 0.434348 65 6 0 20.809473 -0.256884 -1.399515 66 6 0 20.724525 -2.044174 1.286260 67 6 0 19.328029 -2.691758 1.444790 68 6 0 18.440315 -2.656879 0.171495 69 8 0 19.003164 -2.791534 -0.938604 70 8 0 17.182338 -2.537143 0.364353 71 7 0 19.320858 4.340725 1.162938 72 6 0 19.657950 3.924085 -0.098188 73 6 0 19.470858 4.988322 -1.058819 74 6 0 19.005019 6.075889 -0.346806 75 6 0 18.928348 5.648922 1.046142 76 6 0 19.746176 4.870449 -2.531184 77 6 0 18.628887 7.435358 -0.845672 78 6 0 17.528871 7.449686 -1.916710 79 7 0 18.754745 4.805950 3.936791 80 6 0 18.442941 6.055391 3.455996 81 6 0 18.057047 6.937715 4.537645 82 6 0 18.136965 6.189704 5.693214 83 6 0 18.589612 4.862254 5.291157 84 6 0 17.697645 8.386086 4.360232 85 6 0 17.854490 6.584106 7.110842 86 6 0 16.436575 7.119300 7.361536 87 7 0 19.601336 2.122111 4.550712 88 6 0 19.329532 2.544232 5.825144 89 6 0 19.617531 1.488865 6.790273 90 6 0 20.068664 0.412979 6.077106 91 6 0 20.039268 0.829219 4.670043 92 6 0 19.417995 1.612435 8.271726 93 6 0 20.514716 -0.932229 6.570568 94 6 0 19.561924 -2.112347 6.241033 95 6 0 20.137608 -3.149672 5.207284 96 8 0 19.404881 -4.146068 5.011682 97 8 0 21.254712 -2.871579 4.681132 98 1 0 19.983132 2.454071 8.697826 99 1 0 18.361406 1.774596 8.527516 100 1 0 19.740766 0.702791 8.786950 101 1 0 18.437426 8.899107 3.730298 102 1 0 16.721001 8.515597 3.871526 103 1 0 17.659512 8.911861 5.318360 104 1 0 20.630484 4.251518 -2.720802 105 1 0 18.910135 4.400675 -3.069509 106 1 0 19.930007 5.849256 -2.983322 107 1 0 20.326669 -1.232961 -1.528201 108 1 0 20.364856 0.435149 -2.124967 109 1 0 21.877400 -0.348584 -1.649820 110 1 0 19.303558 -2.666276 7.152317 111 1 0 18.607690 -1.745879 5.842538 112 1 0 16.228965 8.020252 6.777716 113 1 0 15.710742 6.352214 7.070433 114 1 0 16.285591 7.352936 8.422451 115 1 0 17.825907 6.895218 -2.811070 116 1 0 16.631506 6.971586 -1.509313 117 1 0 17.273446 8.474822 -2.211731 118 1 0 19.472078 -3.741933 1.733371 119 1 0 18.799609 -2.231713 2.285740 120 1 0 21.472230 -1.198556 6.103108 121 1 0 20.681738 -0.867028 7.653930 122 1 0 21.194125 -2.467531 0.392802 123 1 0 21.324190 -2.321014 2.161740 124 1 0 18.680698 3.970856 7.224124 125 1 0 18.223193 7.467199 1.901842 126 1 0 20.291419 2.446937 -1.482519 127 1 0 20.689043 -1.017691 3.848745 128 1 0 17.990600 5.714474 7.755760 129 1 0 18.290442 8.054226 -0.011573 130 6 0 15.578331 -2.447358 3.684397 131 8 0 14.814313 -2.092249 4.586923 132 6 0 16.365302 -3.747659 3.734006 133 1 0 15.735976 -4.513074 4.200995 134 1 0 16.672125 -4.070894 2.734499 135 1 0 17.277949 -3.657790 4.341651 136 7 0 13.237810 -1.853144 1.448283 137 1 0 13.913627 -2.602661 1.504341 138 1 0 12.262493 -2.067901 1.305044 139 6 0 21.522086 12.013212 0.438134 140 8 0 21.395728 12.221827 1.637034 141 6 0 21.566300 13.140826 -0.585001 142 1 0 21.949654 14.041694 -0.101661 143 1 0 22.186459 12.896332 -1.453873 144 1 0 20.549466 13.349646 -0.939590 145 7 0 23.547642 9.626227 1.672553 146 1 0 24.258871 9.400607 2.373035 147 1 0 23.804221 10.164213 0.858086 148 6 0 21.840371 10.511205 5.862413 149 8 0 22.965377 10.714548 6.314935 150 6 0 21.102890 11.522870 5.004080 151 1 0 21.457594 11.474509 3.969885 152 1 0 20.019793 11.361715 4.996295 153 1 0 21.316266 12.524558 5.386997 154 7 0 26.060483 8.405940 5.772893 155 1 0 25.610705 8.059789 6.622192 156 1 0 26.520738 9.306874 5.825485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333950 0.0149042 0.0134925 Leave Link 202 at Tue Apr 1 18:18:04 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18757.4540894397 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 18:18:04 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75180 LenP2D= 218488. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1296 1296 1297 1304 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 18:18:08 2025, MaxMem= 4026531840 cpu: 60.5 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 18:18:08 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000473 0.002283 -0.011177 Rot= 1.000000 0.000073 0.000149 0.000055 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99011351831 Leave Link 401 at Tue Apr 1 18:18:18 2025, MaxMem= 4026531840 cpu: 184.5 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87689825795 DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87689825795 IErMin= 1 ErrMin= 1.48D-03 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 2.14D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.830 Goal= None Shift= 0.000 GapD= 0.830 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.98D-05 MaxDP=7.90D-03 OVMax= 8.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.98D-05 CP: 1.00D+00 E= -5072.88071580385 Delta-E= -0.003817545894 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88071580385 IErMin= 2 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-05 BMatP= 2.14D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: -0.502D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.501D-01 0.105D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=2.43D-03 DE=-3.82D-03 OVMax= 3.93D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.06D+00 E= -5072.88066862458 Delta-E= 0.000047179270 Rises=F Damp=F DIIS: error= 6.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88071580385 IErMin= 2 ErrMin= 2.34D-04 ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 5.03D-05 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: -0.498D-01 0.693D+00 0.357D+00 Coeff-En: 0.000D+00 0.651D+00 0.349D+00 Coeff: -0.138D-01 0.663D+00 0.351D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.93D-03 DE= 4.72D-05 OVMax= 3.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.78D-06 CP: 1.00D+00 1.08D+00 3.25D-01 E= -5072.88077676586 Delta-E= -0.000108141281 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88077676586 IErMin= 4 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-06 BMatP= 5.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.206D-01 0.241D+00 0.228D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.617D-01 0.938D+00 Coeff: -0.205D-01 0.241D+00 0.227D+00 0.552D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=5.16D-04 DE=-1.08D-04 OVMax= 1.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.08D+00 4.51D-01 5.98D-01 E= -5072.88078051283 Delta-E= -0.000003746969 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88078051283 IErMin= 5 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-06 BMatP= 9.29D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.109D-01 0.115D+00 0.149D+00 0.474D+00 0.274D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.378D+00 0.622D+00 Coeff: -0.109D-01 0.115D+00 0.149D+00 0.474D+00 0.274D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=4.13D-04 DE=-3.75D-06 OVMax= 9.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.09D+00 4.44D-01 7.06D-01 4.11D-01 E= -5072.88078495119 Delta-E= -0.000004438367 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88078495119 IErMin= 6 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 6.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02 0.359D-01 0.706D-01 0.272D+00 0.246D+00 0.379D+00 Coeff: -0.413D-02 0.359D-01 0.706D-01 0.272D+00 0.246D+00 0.379D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.55D-07 MaxDP=1.86D-04 DE=-4.44D-06 OVMax= 3.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.37D-07 CP: 1.00D+00 1.09D+00 4.40D-01 7.59D-01 4.20D-01 CP: 5.48D-01 E= -5072.88078546865 Delta-E= -0.000000517452 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88078546865 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03-0.174D-02 0.179D-01 0.979D-01 0.133D+00 0.320D+00 Coeff-Com: 0.433D+00 Coeff: -0.524D-03-0.174D-02 0.179D-01 0.979D-01 0.133D+00 0.320D+00 Coeff: 0.433D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=6.26D-05 DE=-5.17D-07 OVMax= 3.16D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.00D+00 1.09D+00 4.51D-01 7.50D-01 5.00D-01 CP: 6.49D-01 4.85D-01 E= -5072.88078566526 Delta-E= -0.000000196611 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88078566526 IErMin= 8 ErrMin= 5.79D-06 ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-03-0.110D-01-0.420D-02 0.728D-02 0.412D-01 0.152D+00 Coeff-Com: 0.335D+00 0.479D+00 Coeff: 0.639D-03-0.110D-01-0.420D-02 0.728D-02 0.412D-01 0.152D+00 Coeff: 0.335D+00 0.479D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=4.31D-05 DE=-1.97D-07 OVMax= 1.03D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.09D+00 4.50D-01 7.63D-01 4.96D-01 CP: 7.00D-01 7.13D-01 8.72D-01 E= -5072.88078572293 Delta-E= -0.000000057673 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88078572293 IErMin= 9 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.577D-02-0.514D-02-0.110D-01 0.246D-02 0.347D-01 Coeff-Com: 0.118D+00 0.263D+00 0.603D+00 Coeff: 0.426D-03-0.577D-02-0.514D-02-0.110D-01 0.246D-02 0.347D-01 Coeff: 0.118D+00 0.263D+00 0.603D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=3.97D-05 DE=-5.77D-08 OVMax= 7.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.69D-08 CP: 1.00D+00 1.09D+00 4.50D-01 7.65D-01 5.07D-01 CP: 7.32D-01 7.79D-01 1.13D+00 1.12D+00 E= -5072.88078573917 Delta-E= -0.000000016240 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88078573917 IErMin=10 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 4.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-05 0.134D-02-0.193D-02-0.134D-01-0.212D-01-0.554D-01 Coeff-Com: -0.869D-01-0.476D-01 0.498D+00 0.727D+00 Coeff: 0.352D-05 0.134D-02-0.193D-02-0.134D-01-0.212D-01-0.554D-01 Coeff: -0.869D-01-0.476D-01 0.498D+00 0.727D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=5.30D-05 DE=-1.62D-08 OVMax= 9.77D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 1.09D+00 4.50D-01 7.69D-01 5.17D-01 CP: 7.73D-01 8.71D-01 1.40D+00 1.75D+00 9.67D-01 E= -5072.88078575395 Delta-E= -0.000000014777 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88078575395 IErMin=11 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.508D-02 0.169D-02-0.484D-02-0.208D-01-0.729D-01 Coeff-Com: -0.157D+00-0.217D+00 0.683D-01 0.668D+00 0.730D+00 Coeff: -0.273D-03 0.508D-02 0.169D-02-0.484D-02-0.208D-01-0.729D-01 Coeff: -0.157D+00-0.217D+00 0.683D-01 0.668D+00 0.730D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=5.49D-05 DE=-1.48D-08 OVMax= 9.99D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 1.00D+00 1.09D+00 4.51D-01 7.73D-01 5.25D-01 CP: 8.07D-01 9.69D-01 1.70D+00 2.26D+00 1.68D+00 CP: 9.21D-01 E= -5072.88078576365 Delta-E= -0.000000009702 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88078576365 IErMin=12 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.358D-02 0.207D-02 0.963D-03-0.910D-02-0.381D-01 Coeff-Com: -0.943D-01-0.155D+00-0.123D+00 0.273D+00 0.578D+00 0.562D+00 Coeff: -0.220D-03 0.358D-02 0.207D-02 0.963D-03-0.910D-02-0.381D-01 Coeff: -0.943D-01-0.155D+00-0.123D+00 0.273D+00 0.578D+00 0.562D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=2.64D-05 DE=-9.70D-09 OVMax= 4.93D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.09D+00 4.51D-01 7.75D-01 5.30D-01 CP: 8.23D-01 1.01D+00 1.85D+00 2.54D+00 1.86D+00 CP: 1.32D+00 6.55D-01 E= -5072.88078576522 Delta-E= -0.000000001572 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88078576522 IErMin=13 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 5.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-04 0.107D-02 0.108D-02 0.260D-02 0.265D-04-0.486D-02 Coeff-Com: -0.208D-01-0.484D-01-0.123D+00-0.195D-01 0.208D+00 0.455D+00 Coeff-Com: 0.549D+00 Coeff: -0.818D-04 0.107D-02 0.108D-02 0.260D-02 0.265D-04-0.486D-02 Coeff: -0.208D-01-0.484D-01-0.123D+00-0.195D-01 0.208D+00 0.455D+00 Coeff: 0.549D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=1.24D-05 DE=-1.57D-09 OVMax= 2.28D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.09D+00 4.51D-01 7.75D-01 5.31D-01 CP: 8.32D-01 1.03D+00 1.90D+00 2.67D+00 2.00D+00 CP: 1.41D+00 9.73D-01 6.14D-01 E= -5072.88078576690 Delta-E= -0.000000001677 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88078576690 IErMin=14 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-05-0.110D-03 0.250D-03 0.157D-02 0.211D-02 0.548D-02 Coeff-Com: 0.736D-02 0.231D-02-0.583D-01-0.769D-01 0.113D-01 0.186D+00 Coeff-Com: 0.387D+00 0.532D+00 Coeff: -0.511D-05-0.110D-03 0.250D-03 0.157D-02 0.211D-02 0.548D-02 Coeff: 0.736D-02 0.231D-02-0.583D-01-0.769D-01 0.113D-01 0.186D+00 Coeff: 0.387D+00 0.532D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=3.65D-06 DE=-1.68D-09 OVMax= 6.96D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.04D-09 CP: 1.00D+00 1.09D+00 4.51D-01 7.75D-01 5.32D-01 CP: 8.34D-01 1.03D+00 1.92D+00 2.70D+00 2.04D+00 CP: 1.47D+00 9.80D-01 7.96D-01 6.35D-01 E= -5072.88078576488 Delta-E= 0.000000002019 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88078576690 IErMin=15 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-12 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-05-0.199D-03 0.173D-04 0.640D-03 0.128D-02 0.386D-02 Coeff-Com: 0.689D-02 0.725D-02-0.202D-01-0.436D-01-0.189D-01 0.567D-01 Coeff-Com: 0.166D+00 0.327D+00 0.512D+00 Coeff: 0.665D-05-0.199D-03 0.173D-04 0.640D-03 0.128D-02 0.386D-02 Coeff: 0.689D-02 0.725D-02-0.202D-01-0.436D-01-0.189D-01 0.567D-01 Coeff: 0.166D+00 0.327D+00 0.512D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=5.88D-07 DE= 2.02D-09 OVMax= 1.18D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.89D-09 CP: 1.00D+00 1.09D+00 4.51D-01 7.75D-01 5.32D-01 CP: 8.34D-01 1.03D+00 1.93D+00 2.71D+00 2.05D+00 CP: 1.47D+00 1.00D+00 7.94D-01 7.27D-01 7.42D-01 E= -5072.88078576662 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88078576690 IErMin=16 ErrMin= 2.35D-08 ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-13 BMatP= 4.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-05-0.950D-04-0.313D-04 0.109D-03 0.377D-03 0.127D-02 Coeff-Com: 0.268D-02 0.369D-02-0.149D-02-0.116D-01-0.124D-01-0.808D-04 Coeff-Com: 0.277D-01 0.926D-01 0.290D+00 0.607D+00 Coeff: 0.473D-05-0.950D-04-0.313D-04 0.109D-03 0.377D-03 0.127D-02 Coeff: 0.268D-02 0.369D-02-0.149D-02-0.116D-01-0.124D-01-0.808D-04 Coeff: 0.277D-01 0.926D-01 0.290D+00 0.607D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.26D-09 MaxDP=3.55D-07 DE=-1.74D-09 OVMax= 7.54D-07 SCF Done: E(RB3LYP) = -5072.88078577 A.U. after 16 cycles NFock= 16 Conv=0.13D-08 -V/T= 2.0158 KE= 4.994050207636D+03 PE=-4.949885106650D+04 EE= 2.067446598365D+04 Leave Link 502 at Tue Apr 1 18:24:31 2025, MaxMem= 4026531840 cpu: 6690.2 elap: 372.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 18:24:31 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75180 LenP2D= 218488. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 18:24:31 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 18:24:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 18:25:50 2025, MaxMem= 4026531840 cpu: 1418.3 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.03710271D+01 6.40443795D-01-1.30740121D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000348552 0.000145301 0.000015065 2 1 -0.000399546 0.000081134 -0.000131506 3 6 -0.000172471 -0.000066542 0.000109994 4 1 0.000001147 -0.000021699 0.000020303 5 6 0.000160797 0.000061150 -0.000083275 6 1 0.000028138 0.000065641 0.000030844 7 1 -0.000031816 0.000043485 -0.000004656 8 6 -0.000080518 0.000146047 -0.000146402 9 1 0.000007268 0.000026174 0.000077996 10 1 -0.000150727 -0.000054845 0.000068584 11 16 -0.000186862 -0.000201205 -0.000076500 12 6 0.000005892 0.000082780 0.000003875 13 1 0.000017918 -0.000014853 0.000010527 14 1 0.000011352 0.000042220 0.000010246 15 1 -0.000013083 0.000000326 0.000008468 16 6 0.000417943 0.000531514 -0.000364255 17 8 -0.000218446 -0.000036097 0.000223809 18 7 -0.000343118 -0.000004044 -0.000151957 19 1 -0.000060038 -0.000027290 -0.000003743 20 6 0.000131589 -0.000384851 0.000153929 21 1 -0.000064751 -0.000015790 -0.000078937 22 6 -0.000409867 -0.000037588 0.000109665 23 1 0.000027975 0.000073545 -0.000037004 24 1 0.000054241 -0.000026834 0.000059422 25 16 0.000270527 0.000281461 -0.000045522 26 6 -0.000050582 -0.000119907 0.000260520 27 8 0.000307741 0.000010690 0.000210084 28 7 0.000102847 0.000047402 -0.000124063 29 1 -0.000009017 -0.000011250 0.000055550 30 6 0.000021343 0.000033409 -0.000092242 31 1 0.000051557 0.000052136 -0.000039835 32 6 -0.000131220 -0.000102998 0.000067920 33 1 0.000014091 -0.000000158 -0.000035012 34 1 -0.000045305 -0.000027748 -0.000030889 35 16 0.000003035 0.000013506 0.000111282 36 6 0.000154812 0.000274880 0.000338556 37 8 -0.000101223 -0.000162852 -0.000204676 38 7 -0.000186428 0.000138379 -0.000576649 39 1 -0.000147738 -0.000008927 0.000135688 40 6 0.000029282 0.000146685 0.000116220 41 1 0.000006696 0.000092491 -0.000020648 42 6 -0.000120447 0.000009607 -0.000052905 43 1 0.000002331 0.000191866 -0.000035825 44 1 0.000008490 0.000011988 -0.000010326 45 6 0.000122385 -0.000089616 0.000240864 46 7 0.000053980 0.000027993 -0.000068763 47 1 -0.000010443 -0.000003614 -0.000013027 48 6 -0.000054590 -0.000017763 -0.000012195 49 1 -0.000005777 0.000004632 0.000013214 50 7 0.000004073 0.000035180 -0.000010665 51 6 -0.000115944 0.000007762 -0.000068913 52 1 0.000028724 0.000032597 -0.000035117 53 6 0.000675391 -0.000746414 -0.000824720 54 8 -0.000370623 0.000260456 0.000464864 55 26 0.000072439 -0.000004876 -0.000000066 56 6 0.000210536 -0.000019620 0.000042146 57 6 0.000075159 -0.000038617 0.000021922 58 6 -0.000030677 -0.000064051 -0.000200064 59 6 0.000011985 0.000017166 -0.000013615 60 7 -0.000014081 -0.000029981 0.000150837 61 6 0.000330397 0.000070467 -0.000098602 62 6 -0.000040258 0.000283789 0.000289401 63 6 0.000340302 -0.000523544 0.000073485 64 6 -0.000185300 0.000300456 0.000006377 65 6 -0.000562776 0.000749865 -0.000395843 66 6 -0.000074881 0.000018529 -0.000247538 67 6 0.000059382 -0.000268809 0.000141770 68 6 -0.000297922 0.000514696 0.000232790 69 8 -0.000099416 -0.000458874 -0.000203321 70 8 0.000319179 -0.000130231 -0.000123358 71 7 0.000054529 -0.000016472 -0.000049876 72 6 0.000016303 0.000059921 -0.000034313 73 6 -0.000104606 -0.000047278 0.000008694 74 6 0.000234547 0.000165416 0.000060616 75 6 -0.000149660 -0.000018620 0.000111486 76 6 -0.000010766 -0.000025752 -0.000031342 77 6 -0.000006749 -0.000055079 0.000014647 78 6 -0.000033053 0.000029244 0.000032186 79 7 0.000043594 0.000060980 -0.000094703 80 6 -0.000079911 0.000035844 0.000122624 81 6 0.000119512 0.000024803 -0.000119620 82 6 -0.000053185 -0.000102106 0.000119450 83 6 0.000005913 0.000026077 0.000005123 84 6 0.000052396 0.000020946 -0.000085678 85 6 -0.000066339 -0.000137902 -0.000031101 86 6 0.000014803 0.000036275 0.000017115 87 7 0.000004825 0.000012698 0.000098590 88 6 0.000137654 0.000028537 0.000008672 89 6 -0.000241266 -0.000074899 -0.000052138 90 6 0.000138614 0.000061063 -0.000133630 91 6 -0.000286825 -0.000090204 0.000025385 92 6 0.000001657 -0.000003392 0.000001676 93 6 0.000049184 -0.000183194 0.000129139 94 6 -0.000052915 0.000415201 -0.000331565 95 6 0.000399955 0.000399374 0.000038257 96 8 0.000193596 -0.000394930 -0.000003604 97 8 -0.000279648 -0.000076841 0.000088843 98 1 0.000003613 0.000004649 -0.000010819 99 1 -0.000005684 0.000005388 0.000013564 100 1 0.000005209 0.000000198 0.000004563 101 1 -0.000008572 -0.000021139 -0.000001328 102 1 -0.000014077 -0.000000005 0.000032323 103 1 -0.000025954 0.000016756 0.000027648 104 1 -0.000012886 -0.000020031 0.000010065 105 1 -0.000008629 0.000004802 -0.000000421 106 1 -0.000034014 0.000004004 0.000010413 107 1 0.000370304 -0.000648546 0.000328338 108 1 0.000295912 0.000023531 0.000024551 109 1 0.000079964 -0.000067307 -0.000044160 110 1 0.000139873 -0.000014752 0.000139218 111 1 0.000003950 -0.000054171 0.000012976 112 1 -0.000001831 -0.000003105 0.000002072 113 1 0.000001116 -0.000000637 -0.000004007 114 1 -0.000003176 0.000000920 0.000002672 115 1 0.000035770 -0.000041591 -0.000027508 116 1 -0.000010844 -0.000023778 -0.000011310 117 1 0.000020521 -0.000013491 0.000014555 118 1 0.000090425 0.000060189 0.000092058 119 1 -0.000024900 -0.000128722 -0.000050643 120 1 -0.000004666 -0.000147515 0.000121916 121 1 0.000043814 0.000012928 0.000029151 122 1 -0.000051105 0.000022041 -0.000218520 123 1 -0.000065870 -0.000035821 -0.000035570 124 1 -0.000001792 0.000011037 0.000008763 125 1 0.000030627 0.000001603 -0.000000492 126 1 -0.000027589 0.000081906 0.000097369 127 1 -0.000195715 0.000076397 -0.000074365 128 1 0.000016605 0.000017391 0.000003222 129 1 0.000038343 0.000026602 0.000023208 130 6 -0.000590656 -0.000988160 -0.000020954 131 8 0.000180663 0.000286881 0.000076897 132 6 -0.000234676 0.000503984 0.000242427 133 1 -0.000054230 -0.000048316 -0.000100933 134 1 -0.000049996 -0.000109828 0.000016872 135 1 0.000162167 0.000007872 -0.000112019 136 7 -0.000119475 -0.000221123 0.000181702 137 1 0.000180071 -0.000106975 -0.000026023 138 1 -0.000040989 -0.000009362 -0.000079909 139 6 0.001048208 0.000223797 0.000097711 140 8 -0.000535044 -0.000032631 -0.000105793 141 6 -0.000287303 0.000000045 -0.000039950 142 1 -0.000031498 -0.000039265 0.000034671 143 1 -0.000060199 -0.000061382 0.000007495 144 1 -0.000003067 0.000121656 -0.000052730 145 7 0.000286887 -0.000001881 0.000184792 146 1 -0.000118764 -0.000244111 -0.000375202 147 1 0.000040520 -0.000107646 0.000042797 148 6 0.000285536 -0.000179962 -0.000334719 149 8 -0.000202569 0.000101655 0.000228340 150 6 -0.000155553 0.000138820 0.000214511 151 1 -0.000037844 0.000034920 -0.000033065 152 1 0.000010526 0.000003198 0.000010525 153 1 0.000121762 -0.000067080 -0.000080096 154 7 -0.000258532 0.000114144 0.000461328 155 1 -0.000087032 0.000187478 -0.000126039 156 1 0.000066582 -0.000012084 0.000039349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048208 RMS 0.000182205 Leave Link 716 at Tue Apr 1 18:25:50 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273534 RMS 0.000328661 Search for a local minimum. Step number 49 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32866D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 44 46 48 49 DE= 3.43D-06 DEPred=-8.09D-05 R=-4.24D-02 Trust test=-4.24D-02 RLast= 1.73D-01 DXMaxT set to 3.70D-01 ITU= -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 ITU= 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00067 0.00081 0.00146 0.00230 0.00241 Eigenvalues --- 0.00257 0.00259 0.00268 0.00291 0.00318 Eigenvalues --- 0.00319 0.00354 0.00380 0.00390 0.00439 Eigenvalues --- 0.00497 0.00529 0.00540 0.00605 0.00650 Eigenvalues --- 0.00695 0.00748 0.00759 0.00772 0.00782 Eigenvalues --- 0.00790 0.00898 0.00937 0.00987 0.01014 Eigenvalues --- 0.01065 0.01098 0.01139 0.01215 0.01231 Eigenvalues --- 0.01281 0.01317 0.01358 0.01371 0.01376 Eigenvalues --- 0.01401 0.01423 0.01451 0.01473 0.01510 Eigenvalues --- 0.01520 0.01532 0.01562 0.01573 0.01594 Eigenvalues --- 0.01618 0.01622 0.01641 0.01677 0.01698 Eigenvalues --- 0.01744 0.01828 0.01867 0.01875 0.01911 Eigenvalues --- 0.01938 0.01953 0.01962 0.01972 0.01983 Eigenvalues --- 0.02010 0.02033 0.02050 0.02068 0.02103 Eigenvalues --- 0.02133 0.02144 0.02150 0.02177 0.02204 Eigenvalues --- 0.02228 0.02264 0.02268 0.02293 0.02327 Eigenvalues --- 0.02378 0.02441 0.02494 0.02511 0.02612 Eigenvalues --- 0.02837 0.02855 0.02926 0.03088 0.03157 Eigenvalues --- 0.03338 0.03412 0.03561 0.03611 0.03706 Eigenvalues --- 0.03922 0.03937 0.04199 0.04256 0.04318 Eigenvalues --- 0.04425 0.04489 0.04600 0.04652 0.04720 Eigenvalues --- 0.04765 0.04840 0.04919 0.04996 0.05071 Eigenvalues --- 0.05109 0.05152 0.05172 0.05339 0.05352 Eigenvalues --- 0.05355 0.05375 0.05463 0.05515 0.05628 Eigenvalues --- 0.05671 0.05673 0.05679 0.05693 0.05829 Eigenvalues --- 0.05836 0.05952 0.06081 0.06184 0.06396 Eigenvalues --- 0.06481 0.06614 0.06738 0.06831 0.06880 Eigenvalues --- 0.06956 0.07001 0.07007 0.07014 0.07043 Eigenvalues --- 0.07067 0.07074 0.07114 0.07184 0.07186 Eigenvalues --- 0.07205 0.07241 0.07374 0.07399 0.07467 Eigenvalues --- 0.07510 0.07522 0.07681 0.08000 0.08072 Eigenvalues --- 0.08591 0.08865 0.09016 0.09130 0.09611 Eigenvalues --- 0.09658 0.09749 0.09781 0.09841 0.09986 Eigenvalues --- 0.10188 0.10773 0.11204 0.11527 0.11653 Eigenvalues --- 0.11851 0.12202 0.12598 0.12938 0.13110 Eigenvalues --- 0.13220 0.13354 0.13453 0.13519 0.13604 Eigenvalues --- 0.13642 0.14133 0.14367 0.14668 0.15268 Eigenvalues --- 0.15356 0.15490 0.15773 0.15806 0.15892 Eigenvalues --- 0.15896 0.15940 0.15947 0.15980 0.15988 Eigenvalues --- 0.15991 0.15993 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16003 Eigenvalues --- 0.16005 0.16007 0.16011 0.16015 0.16017 Eigenvalues --- 0.16036 0.16041 0.16056 0.16063 0.16076 Eigenvalues --- 0.16119 0.16132 0.16216 0.16362 0.16392 Eigenvalues --- 0.16446 0.16576 0.17049 0.17329 0.17547 Eigenvalues --- 0.17711 0.17881 0.18068 0.18557 0.18864 Eigenvalues --- 0.18911 0.19234 0.19376 0.19415 0.19909 Eigenvalues --- 0.19974 0.20064 0.20463 0.20785 0.21118 Eigenvalues --- 0.21384 0.21717 0.22261 0.22435 0.22595 Eigenvalues --- 0.22609 0.22816 0.22867 0.22918 0.23009 Eigenvalues --- 0.23376 0.23449 0.23570 0.23663 0.23720 Eigenvalues --- 0.23771 0.23834 0.23879 0.24197 0.24248 Eigenvalues --- 0.24296 0.24374 0.24450 0.24667 0.24766 Eigenvalues --- 0.24820 0.24836 0.24874 0.24916 0.24927 Eigenvalues --- 0.24936 0.24957 0.24963 0.24973 0.24981 Eigenvalues --- 0.24981 0.24993 0.25008 0.25017 0.25022 Eigenvalues --- 0.25053 0.25100 0.25330 0.25367 0.25905 Eigenvalues --- 0.26106 0.26726 0.26940 0.27137 0.27334 Eigenvalues --- 0.27788 0.27949 0.28116 0.28195 0.28385 Eigenvalues --- 0.28472 0.28638 0.28682 0.28722 0.29198 Eigenvalues --- 0.29556 0.29593 0.29858 0.30300 0.30598 Eigenvalues --- 0.30711 0.31292 0.31456 0.31637 0.31778 Eigenvalues --- 0.32048 0.32205 0.32412 0.32451 0.32507 Eigenvalues --- 0.32522 0.32699 0.33099 0.33506 0.33677 Eigenvalues --- 0.33859 0.33867 0.33878 0.33894 0.33928 Eigenvalues --- 0.33941 0.33950 0.33961 0.33970 0.33975 Eigenvalues --- 0.33982 0.33992 0.34031 0.34062 0.34130 Eigenvalues --- 0.34145 0.34174 0.34175 0.34210 0.34226 Eigenvalues --- 0.34238 0.34247 0.34265 0.34272 0.34309 Eigenvalues --- 0.34330 0.34336 0.34340 0.34346 0.34361 Eigenvalues --- 0.34371 0.34372 0.34382 0.34410 0.34416 Eigenvalues --- 0.34422 0.34429 0.34437 0.34447 0.34454 Eigenvalues --- 0.34461 0.34504 0.34522 0.34533 0.34567 Eigenvalues --- 0.34608 0.34616 0.34646 0.34648 0.34671 Eigenvalues --- 0.34716 0.34737 0.34794 0.34858 0.35011 Eigenvalues --- 0.35369 0.35447 0.35581 0.35591 0.35619 Eigenvalues --- 0.36067 0.36134 0.36233 0.36332 0.36640 Eigenvalues --- 0.37295 0.37542 0.37605 0.37804 0.38678 Eigenvalues --- 0.39316 0.39462 0.39666 0.40647 0.41155 Eigenvalues --- 0.41730 0.41829 0.42189 0.43405 0.43750 Eigenvalues --- 0.44267 0.44668 0.44921 0.45207 0.45350 Eigenvalues --- 0.45447 0.45517 0.45915 0.45947 0.46016 Eigenvalues --- 0.46051 0.46096 0.46163 0.46785 0.47725 Eigenvalues --- 0.48345 0.48512 0.48675 0.48994 0.49036 Eigenvalues --- 0.49349 0.50023 0.50150 0.51141 0.51316 Eigenvalues --- 0.52082 0.52139 0.52525 0.53003 0.53359 Eigenvalues --- 0.53854 0.54464 0.57319 0.58549 0.66696 Eigenvalues --- 0.71429 0.72738 0.76364 0.82622 0.83005 Eigenvalues --- 0.84935 0.88318 0.89806 0.90977 0.91201 Eigenvalues --- 0.91570 0.92228 0.93027 1.35755 1.67958 Eigenvalues --- 4.96147 26.43237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 RFO step: Lambda=-1.59976667D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=T DC= 3.43D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4006228227D-02 NUsed= 2 OKEnD=T EnDIS=T InvSVX: RCond= 2.89D-02 Info= 0 Equed=N FErr= 1.97D-15 BErr= 1.46D-17 IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.49468 0.50532 Iteration 1 RMS(Cart)= 0.01403168 RMS(Int)= 0.00004943 Iteration 2 RMS(Cart)= 0.00009269 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000126 ITry= 1 IFail=0 DXMaxC= 9.98D-02 DCOld= 1.00D+10 DXMaxT= 3.70D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98422 -0.00017 -0.00018 0.00020 0.00002 1.98425 R2 2.74307 -0.00021 0.00038 -0.00091 -0.00053 2.74254 R3 2.58376 0.00034 0.00041 -0.00037 0.00004 2.58380 R4 2.07029 0.00001 0.00013 -0.00029 -0.00016 2.07013 R5 2.91583 0.00031 0.00032 -0.00005 0.00027 2.91610 R6 2.91927 -0.00021 -0.00015 -0.00017 -0.00031 2.91895 R7 2.07478 -0.00006 -0.00006 0.00004 -0.00002 2.07476 R8 2.06949 0.00005 -0.00001 0.00006 0.00005 2.06954 R9 2.89228 0.00035 -0.00018 0.00034 0.00016 2.89244 R10 2.06187 0.00002 -0.00002 0.00004 0.00002 2.06189 R11 2.06626 -0.00014 0.00002 -0.00025 -0.00023 2.06603 R12 3.48830 -0.00016 -0.00040 0.00045 0.00005 3.48835 R13 3.44863 0.00004 0.00000 0.00009 0.00009 3.44873 R14 4.71439 0.00072 -0.00114 0.00332 0.00218 4.71657 R15 2.06574 -0.00001 -0.00001 -0.00000 -0.00001 2.06573 R16 2.06336 0.00004 0.00003 0.00002 0.00005 2.06341 R17 2.06687 -0.00001 0.00003 -0.00005 -0.00003 2.06684 R18 2.32125 0.00014 0.00011 -0.00013 -0.00002 2.32123 R19 2.57540 0.00027 0.00014 -0.00009 0.00004 2.57544 R20 1.91868 0.00002 0.00007 -0.00015 -0.00008 1.91860 R21 2.76427 0.00019 0.00033 -0.00053 -0.00020 2.76408 R22 2.59992 0.00016 -0.00006 0.00014 0.00008 2.60000 R23 2.06881 0.00002 0.00006 -0.00012 -0.00006 2.06875 R24 2.91593 -0.00044 -0.00019 0.00000 -0.00019 2.91574 R25 2.90644 0.00062 0.00014 0.00018 0.00032 2.90677 R26 2.06945 0.00003 -0.00003 0.00010 0.00007 2.06952 R27 2.06713 0.00004 -0.00000 0.00005 0.00005 2.06718 R28 3.46371 0.00022 -0.00004 -0.00010 -0.00014 3.46357 R29 3.59377 -0.00015 -0.00001 -0.00082 -0.00083 3.59293 R30 2.33280 0.00006 -0.00010 0.00011 0.00002 2.33282 R31 2.54638 0.00014 0.00016 -0.00039 -0.00022 2.54616 R32 1.91226 -0.00001 0.00003 -0.00000 0.00002 1.91228 R33 2.74309 0.00004 -0.00004 0.00015 0.00011 2.74321 R34 2.58484 0.00004 0.00006 -0.00011 -0.00005 2.58480 R35 2.07089 0.00000 0.00001 -0.00004 -0.00003 2.07087 R36 2.90997 0.00017 0.00025 0.00007 0.00032 2.91028 R37 2.90962 -0.00028 -0.00016 -0.00002 -0.00018 2.90945 R38 2.06805 0.00003 0.00008 -0.00012 -0.00004 2.06801 R39 2.06557 -0.00002 -0.00002 0.00001 -0.00001 2.06557 R40 3.48114 -0.00021 -0.00005 0.00020 0.00015 3.48128 R41 3.57523 -0.00007 -0.00027 0.00045 0.00017 3.57541 R42 2.33810 -0.00016 0.00012 -0.00020 -0.00008 2.33802 R43 2.56034 0.00008 -0.00009 0.00014 0.00004 2.56038 R44 1.93184 -0.00000 0.00002 -0.00002 -0.00000 1.93184 R45 2.75803 -0.00006 0.00012 -0.00027 -0.00015 2.75788 R46 2.06837 -0.00007 0.00003 -0.00009 -0.00006 2.06831 R47 2.91320 -0.00011 -0.00003 0.00001 -0.00002 2.91318 R48 2.92124 -0.00013 0.00020 -0.00048 -0.00028 2.92096 R49 2.06191 0.00016 0.00007 0.00000 0.00007 2.06198 R50 2.07556 0.00001 0.00002 -0.00004 -0.00002 2.07554 R51 2.82716 0.00024 0.00016 0.00002 0.00017 2.82733 R52 2.62431 0.00016 -0.00002 0.00009 0.00006 2.62437 R53 2.59423 -0.00010 0.00017 -0.00013 0.00004 2.59427 R54 1.90670 -0.00001 -0.00002 0.00001 -0.00001 1.90670 R55 2.57158 0.00027 0.00006 -0.00010 -0.00004 2.57154 R56 2.04004 -0.00000 -0.00000 0.00000 0.00000 2.04005 R57 2.49408 -0.00005 -0.00006 0.00003 -0.00002 2.49406 R58 2.60621 0.00008 0.00005 0.00008 0.00013 2.60634 R59 3.85131 0.00005 0.00025 0.00009 0.00034 3.85165 R60 2.03883 0.00002 0.00001 -0.00004 -0.00003 2.03880 R61 2.33229 -0.00033 -0.00001 -0.00008 -0.00010 2.33220 R62 2.56748 0.00025 -0.00014 0.00046 0.00033 2.56781 R63 3.81813 0.00021 0.00037 -0.00061 -0.00024 3.81789 R64 3.86004 -0.00036 -0.00021 -0.00000 -0.00022 3.85982 R65 3.85161 0.00004 0.00025 -0.00074 -0.00049 3.85112 R66 3.81105 0.00011 -0.00012 0.00017 0.00005 3.81110 R67 2.63872 0.00009 0.00031 -0.00058 -0.00027 2.63845 R68 2.63386 0.00012 -0.00018 0.00050 0.00032 2.63418 R69 2.06180 -0.00014 -0.00003 -0.00010 -0.00012 2.06168 R70 2.62114 0.00013 -0.00049 0.00072 0.00023 2.62137 R71 2.64507 0.00005 0.00019 -0.00027 -0.00007 2.64500 R72 2.04965 -0.00011 0.00008 -0.00013 -0.00005 2.04960 R73 2.64083 -0.00023 -0.00024 0.00018 -0.00006 2.64077 R74 2.63655 -0.00023 0.00030 -0.00049 -0.00019 2.63636 R75 2.05086 -0.00001 0.00003 -0.00004 -0.00001 2.05085 R76 2.64432 -0.00001 -0.00005 0.00011 0.00006 2.64438 R77 2.62328 0.00006 0.00015 -0.00018 -0.00003 2.62325 R78 2.05010 0.00001 0.00001 -0.00001 0.00000 2.05010 R79 2.58982 0.00010 -0.00024 0.00060 0.00036 2.59018 R80 2.59775 0.00018 0.00016 -0.00026 -0.00010 2.59765 R81 2.76797 0.00013 -0.00048 0.00147 0.00099 2.76896 R82 2.58589 -0.00012 0.00055 -0.00130 -0.00075 2.58514 R83 2.84198 0.00036 0.00053 -0.00057 -0.00004 2.84195 R84 2.75973 0.00048 -0.00027 0.00066 0.00039 2.76012 R85 2.83792 0.00009 0.00051 -0.00100 -0.00049 2.83743 R86 2.07215 0.00038 0.00043 -0.00043 -0.00000 2.07214 R87 2.07257 -0.00012 -0.00048 0.00103 0.00055 2.07312 R88 2.08001 0.00009 0.00044 -0.00063 -0.00019 2.07982 R89 2.92431 0.00014 0.00020 -0.00029 -0.00009 2.92423 R90 2.06839 0.00015 0.00005 -0.00001 0.00004 2.06843 R91 2.07242 -0.00006 0.00001 -0.00011 -0.00010 2.07232 R92 2.93397 0.00012 0.00020 -0.00049 -0.00029 2.93368 R93 2.07603 -0.00002 -0.00003 0.00006 0.00003 2.07606 R94 2.06842 -0.00008 -0.00007 0.00009 0.00003 2.06845 R95 2.36575 0.00019 0.00021 -0.00030 -0.00009 2.36566 R96 2.41563 -0.00034 -0.00034 0.00091 0.00056 2.41619 R97 2.58945 0.00001 -0.00009 0.00023 0.00013 2.58958 R98 2.59043 -0.00048 0.00010 -0.00019 -0.00009 2.59034 R99 2.73222 0.00023 0.00004 0.00001 0.00005 2.73227 R100 2.60944 0.00004 0.00006 -0.00002 0.00004 2.60948 R101 2.83934 0.00000 0.00005 -0.00011 -0.00005 2.83929 R102 2.75698 -0.00067 -0.00012 -0.00011 -0.00023 2.75675 R103 2.82733 -0.00059 -0.00001 -0.00013 -0.00014 2.82719 R104 2.07098 -0.00000 0.00000 0.00002 0.00002 2.07100 R105 2.07822 0.00000 0.00001 -0.00002 -0.00001 2.07822 R106 2.06689 -0.00001 -0.00001 0.00001 -0.00000 2.06688 R107 2.90143 -0.00002 -0.00010 0.00024 0.00014 2.90157 R108 2.06427 0.00002 0.00002 -0.00002 0.00000 2.06427 R109 2.06625 0.00005 0.00004 -0.00002 0.00002 2.06627 R110 2.06993 0.00001 -0.00001 0.00003 0.00002 2.06996 R111 2.07283 -0.00002 0.00002 -0.00005 -0.00003 2.07281 R112 2.59759 -0.00020 -0.00013 0.00025 0.00012 2.59772 R113 2.58053 0.00001 0.00014 -0.00026 -0.00013 2.58040 R114 2.73676 -0.00010 -0.00029 0.00050 0.00022 2.73698 R115 2.60566 0.00005 0.00020 -0.00020 -0.00000 2.60566 R116 2.83989 0.00002 -0.00002 0.00006 0.00003 2.83992 R117 2.75710 0.00008 -0.00011 0.00019 0.00008 2.75718 R118 2.83145 0.00000 0.00002 -0.00002 -0.00000 2.83145 R119 2.07636 -0.00002 0.00006 -0.00012 -0.00006 2.07630 R120 2.07822 -0.00000 -0.00001 0.00001 0.00000 2.07822 R121 2.06655 0.00003 0.00005 -0.00007 -0.00002 2.06654 R122 2.90291 0.00000 0.00004 -0.00010 -0.00006 2.90285 R123 2.06206 -0.00001 -0.00003 0.00004 0.00002 2.06208 R124 2.06635 -0.00000 0.00001 -0.00003 -0.00001 2.06633 R125 2.07009 0.00000 -0.00002 0.00004 0.00001 2.07010 R126 2.07261 0.00000 0.00002 -0.00003 -0.00001 2.07260 R127 2.58847 -0.00005 -0.00031 0.00062 0.00030 2.58877 R128 2.58940 0.00021 0.00030 -0.00041 -0.00011 2.58930 R129 2.75681 -0.00009 0.00006 -0.00013 -0.00007 2.75674 R130 2.58393 0.00004 0.00002 0.00003 0.00005 2.58397 R131 2.83446 0.00001 0.00002 -0.00007 -0.00005 2.83440 R132 2.77342 0.00018 -0.00010 0.00020 0.00011 2.77353 R133 2.83588 0.00026 0.00010 0.00005 0.00014 2.83602 R134 2.07809 0.00000 0.00002 -0.00003 -0.00001 2.07808 R135 2.07707 0.00001 0.00002 -0.00003 -0.00001 2.07706 R136 2.06758 0.00000 0.00001 -0.00002 -0.00000 2.06758 R137 2.93309 -0.00044 -0.00031 0.00019 -0.00012 2.93296 R138 2.07550 -0.00002 0.00002 -0.00009 -0.00007 2.07543 R139 2.07510 0.00004 0.00004 -0.00003 0.00000 2.07511 R140 2.97360 0.00008 -0.00011 0.00066 0.00055 2.97415 R141 2.07356 0.00009 0.00001 0.00003 0.00004 2.07360 R142 2.07325 -0.00003 0.00003 -0.00004 -0.00001 2.07324 R143 2.36628 0.00020 0.00021 -0.00021 -0.00000 2.36628 R144 2.39190 -0.00030 0.00002 0.00007 0.00009 2.39199 R145 2.33316 0.00003 0.00004 -0.00015 -0.00011 2.33306 R146 2.87373 -0.00039 -0.00004 -0.00003 -0.00006 2.87367 R147 2.07008 0.00002 -0.00005 0.00018 0.00013 2.07021 R148 2.06805 0.00000 0.00003 -0.00018 -0.00015 2.06790 R149 2.07890 0.00007 0.00018 -0.00031 -0.00013 2.07877 R150 1.91007 0.00020 0.00009 0.00001 0.00010 1.91017 R151 1.90655 0.00005 0.00008 -0.00012 -0.00005 1.90650 R152 2.31200 -0.00005 -0.00001 -0.00001 -0.00002 2.31198 R153 2.87851 0.00004 -0.00000 -0.00002 -0.00002 2.87849 R154 2.06330 -0.00003 0.00002 -0.00004 -0.00002 2.06328 R155 2.06950 -0.00003 -0.00002 0.00003 0.00001 2.06951 R156 2.07293 0.00004 0.00002 -0.00002 -0.00000 2.07292 R157 1.93402 -0.00029 0.00000 -0.00022 -0.00022 1.93380 R158 1.90724 -0.00008 -0.00007 0.00006 -0.00001 1.90722 R159 2.32349 -0.00008 -0.00006 0.00015 0.00009 2.32357 R160 2.86845 0.00004 -0.00008 -0.00001 -0.00009 2.86836 R161 2.06812 0.00002 -0.00016 0.00019 0.00004 2.06815 R162 2.06934 -0.00001 -0.00003 0.00006 0.00003 2.06937 R163 2.06624 -0.00007 0.00006 -0.00009 -0.00002 2.06621 R164 1.93032 -0.00013 0.00003 -0.00005 -0.00002 1.93030 R165 1.91440 0.00002 -0.00005 0.00013 0.00008 1.91447 A1 2.07256 -0.00001 -0.00022 0.00002 -0.00019 2.07237 A2 2.10325 0.00044 0.00072 -0.00060 0.00012 2.10338 A3 2.10726 -0.00043 -0.00044 0.00041 -0.00003 2.10723 A4 1.91684 0.00003 -0.00033 0.00073 0.00040 1.91724 A5 1.92149 0.00094 0.00123 -0.00068 0.00055 1.92204 A6 1.98334 -0.00074 -0.00061 -0.00054 -0.00115 1.98220 A7 1.93038 -0.00019 -0.00037 0.00112 0.00075 1.93113 A8 1.83113 0.00021 -0.00048 0.00079 0.00031 1.83145 A9 1.87869 -0.00030 0.00046 -0.00133 -0.00087 1.87782 A10 1.88152 -0.00034 0.00067 -0.00079 -0.00012 1.88140 A11 1.89450 -0.00068 -0.00021 -0.00039 -0.00060 1.89390 A12 2.01276 0.00180 0.00028 0.00141 0.00168 2.01444 A13 1.88052 0.00025 0.00038 -0.00104 -0.00065 1.87986 A14 1.85275 -0.00025 -0.00013 0.00037 0.00024 1.85299 A15 1.93655 -0.00083 -0.00092 0.00026 -0.00066 1.93589 A16 1.92467 0.00104 0.00091 -0.00010 0.00081 1.92547 A17 1.92278 -0.00016 -0.00019 -0.00037 -0.00056 1.92222 A18 2.03401 -0.00174 -0.00193 0.00121 -0.00072 2.03329 A19 1.87201 -0.00017 0.00013 0.00053 0.00066 1.87267 A20 1.83185 0.00037 0.00079 -0.00096 -0.00017 1.83169 A21 1.87018 0.00077 0.00045 -0.00036 0.00010 1.87027 A22 1.74695 -0.00063 -0.00024 0.00013 -0.00011 1.74684 A23 1.90333 0.00206 0.00214 -0.00055 0.00159 1.90493 A24 1.88322 -0.00120 0.00057 -0.00249 -0.00192 1.88130 A25 1.92751 -0.00004 -0.00035 0.00039 0.00004 1.92754 A26 1.86231 0.00001 0.00029 -0.00043 -0.00014 1.86217 A27 1.93052 0.00002 -0.00001 0.00017 0.00015 1.93067 A28 1.91228 0.00001 0.00008 -0.00027 -0.00019 1.91209 A29 1.92871 0.00000 -0.00005 0.00009 0.00004 1.92875 A30 1.90113 -0.00001 0.00007 0.00002 0.00009 1.90122 A31 2.12999 0.00030 -0.00014 0.00101 0.00087 2.13086 A32 2.00398 -0.00037 0.00033 -0.00139 -0.00106 2.00292 A33 2.14608 0.00008 0.00003 0.00051 0.00054 2.14662 A34 1.99083 -0.00005 -0.00058 0.00118 0.00060 1.99144 A35 2.02743 -0.00010 -0.00049 0.00026 -0.00023 2.02721 A36 2.10621 0.00012 0.00039 -0.00066 -0.00027 2.10594 A37 1.93106 -0.00027 -0.00016 -0.00027 -0.00043 1.93063 A38 1.90865 0.00001 -0.00083 0.00080 -0.00003 1.90862 A39 1.97894 0.00050 0.00033 0.00016 0.00050 1.97943 A40 1.91990 0.00028 0.00005 -0.00003 0.00002 1.91992 A41 1.84245 0.00028 0.00066 -0.00044 0.00022 1.84267 A42 1.88116 -0.00080 0.00001 -0.00028 -0.00027 1.88089 A43 1.91132 -0.00051 -0.00068 0.00051 -0.00017 1.91114 A44 1.91340 -0.00053 0.00064 -0.00052 0.00013 1.91352 A45 2.00156 0.00202 -0.00041 0.00085 0.00044 2.00200 A46 1.88003 0.00021 0.00015 -0.00039 -0.00025 1.87978 A47 1.87539 -0.00082 -0.00050 -0.00043 -0.00093 1.87447 A48 1.87813 -0.00045 0.00084 -0.00011 0.00073 1.87886 A49 1.76208 -0.00097 -0.00072 -0.00081 -0.00153 1.76056 A50 2.07305 0.00055 0.00036 -0.00045 -0.00008 2.07297 A51 2.03438 -0.00027 -0.00023 0.00028 0.00005 2.03443 A52 2.17139 -0.00031 -0.00016 -0.00001 -0.00017 2.17122 A53 2.04176 0.00004 0.00003 -0.00013 -0.00010 2.04166 A54 2.08985 0.00010 -0.00029 0.00058 0.00029 2.09014 A55 2.11069 -0.00017 -0.00064 0.00031 -0.00033 2.11036 A56 1.91760 -0.00008 0.00011 -0.00013 -0.00001 1.91758 A57 1.93280 0.00012 0.00092 -0.00033 0.00059 1.93339 A58 1.96544 -0.00012 -0.00055 0.00013 -0.00043 1.96501 A59 1.92259 0.00004 -0.00015 0.00048 0.00033 1.92292 A60 1.82631 0.00006 -0.00021 -0.00000 -0.00021 1.82610 A61 1.89625 -0.00002 -0.00018 -0.00012 -0.00030 1.89596 A62 1.92265 -0.00008 0.00008 -0.00027 -0.00019 1.92246 A63 1.89182 0.00025 -0.00047 0.00053 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Maximum Force 0.002274 0.002500 YES RMS Force 0.000329 0.001667 YES Maximum Displacement 0.099823 0.010000 NO RMS Displacement 0.014040 0.006667 NO Predicted change in Energy=-8.110263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 18:25:51 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.752987 -1.712804 2.546417 2 1 0 16.385184 -2.059022 1.782873 3 6 0 15.043703 -0.461743 2.351460 4 1 0 15.044071 0.115101 3.282749 5 6 0 15.696595 0.346538 1.210547 6 1 0 15.840560 -0.331247 0.358899 7 1 0 14.999885 1.131396 0.897577 8 6 0 17.074671 0.933139 1.526126 9 1 0 17.711388 0.177303 1.988529 10 1 0 17.567429 1.253484 0.604246 11 16 0 17.113291 2.365217 2.690262 12 6 0 16.143743 3.580429 1.734324 13 1 0 15.093553 3.280397 1.689245 14 1 0 16.229295 4.533490 2.260276 15 1 0 16.553653 3.693197 0.726607 16 6 0 13.551387 -0.646314 1.998127 17 8 0 12.736537 0.265947 2.110459 18 7 0 21.637591 10.743071 -0.063766 19 1 0 21.446336 10.651597 -1.056664 20 6 0 21.290287 9.559852 0.722886 21 1 0 20.304529 9.679144 1.183856 22 6 0 21.298365 8.317237 -0.191725 23 1 0 22.298339 8.183351 -0.617714 24 1 0 21.065713 7.425495 0.397598 25 16 0 20.112646 8.385780 -1.587675 26 6 0 22.260660 9.292806 1.886116 27 8 0 21.835985 8.722332 2.895144 28 7 0 21.191035 9.338929 6.079628 29 1 0 20.222892 9.250701 5.798681 30 6 0 21.695419 8.356664 7.021974 31 1 0 21.930928 8.842185 7.975759 32 6 0 20.668137 7.229986 7.238896 33 1 0 20.501247 6.686819 6.303639 34 1 0 21.071654 6.532788 7.977711 35 16 0 19.039264 7.886770 7.794925 36 6 0 23.025324 7.728704 6.566530 37 8 0 23.866062 7.373969 7.402023 38 7 0 23.172337 7.533693 5.233824 39 1 0 22.545438 7.994725 4.570867 40 6 0 24.409876 6.974461 4.699383 41 1 0 24.768626 6.250770 5.437965 42 6 0 24.200290 6.286123 3.336018 43 1 0 23.894447 7.037769 2.606568 44 1 0 25.179840 5.922075 2.997966 45 6 0 23.198438 5.174935 3.328792 46 7 0 23.505960 3.855986 3.636125 47 1 0 24.413966 3.494805 3.887354 48 6 0 22.373236 3.112340 3.510802 49 1 0 22.323984 2.047264 3.679935 50 7 0 21.359764 3.876698 3.149553 51 6 0 21.857766 5.157656 3.033913 52 1 0 21.221900 5.984801 2.759146 53 6 0 25.435416 8.126812 4.601585 54 8 0 25.656932 8.749619 3.559396 55 26 0 19.452324 3.219464 2.859727 56 6 0 20.383293 0.001567 3.602194 57 6 0 20.103835 2.636283 -0.436190 58 6 0 18.516021 6.444199 2.109020 59 6 0 18.850788 3.806401 6.160093 60 7 0 20.124243 1.639427 1.794939 61 6 0 20.368308 0.371951 2.256093 62 6 0 20.628704 -0.552118 1.149155 63 6 0 20.601586 0.206718 0.011244 64 6 0 20.283473 1.568923 0.431397 65 6 0 20.797737 -0.260766 -1.402083 66 6 0 20.719508 -2.046995 1.286230 67 6 0 19.323194 -2.694501 1.446224 68 6 0 18.435646 -2.662057 0.172936 69 8 0 18.997342 -2.805268 -0.936625 70 8 0 17.177731 -2.538002 0.365433 71 7 0 19.323396 4.339783 1.156733 72 6 0 19.661661 3.922000 -0.103775 73 6 0 19.478003 4.986287 -1.065053 74 6 0 19.012463 6.074781 -0.354224 75 6 0 18.932019 5.648137 1.038482 76 6 0 19.756145 4.867417 -2.536777 77 6 0 18.639032 7.434742 -0.853556 78 6 0 17.546015 7.450884 -1.931815 79 7 0 18.754364 4.807412 3.929504 80 6 0 18.442863 6.056395 3.447137 81 6 0 18.055700 6.939736 4.527656 82 6 0 18.134090 6.192668 5.683937 83 6 0 18.587318 4.864874 5.283518 84 6 0 17.696758 8.388046 4.348675 85 6 0 17.850696 6.588502 7.100981 86 6 0 16.433376 7.125965 7.349993 87 7 0 19.599296 2.123817 4.546507 88 6 0 19.326801 2.547406 5.820478 89 6 0 19.614624 1.493166 6.786836 90 6 0 20.069027 0.417464 6.075420 91 6 0 20.037858 0.831367 4.667647 92 6 0 19.414210 1.618174 8.268023 93 6 0 20.520572 -0.925029 6.571502 94 6 0 19.573979 -2.110411 6.243307 95 6 0 20.158898 -3.148635 5.215216 96 8 0 19.439894 -4.157530 5.033232 97 8 0 21.268821 -2.858900 4.680105 98 1 0 19.978035 2.461056 8.693383 99 1 0 18.357256 1.779169 8.523015 100 1 0 19.737967 0.709575 8.784469 101 1 0 18.436681 8.900223 3.718277 102 1 0 16.720074 8.517358 3.859995 103 1 0 17.658972 8.914736 5.306303 104 1 0 20.640425 4.247783 -2.724286 105 1 0 18.920806 4.397936 -3.076440 106 1 0 19.941426 5.845907 -2.989008 107 1 0 20.333501 -1.246812 -1.522822 108 1 0 20.326049 0.418435 -2.122994 109 1 0 21.863896 -0.327843 -1.666875 110 1 0 19.315930 -2.662181 7.156014 111 1 0 18.619099 -1.751037 5.839939 112 1 0 16.227547 8.026760 6.765316 113 1 0 15.706521 6.359752 7.059114 114 1 0 16.282062 7.360724 8.410607 115 1 0 17.849257 6.898573 -2.825441 116 1 0 16.646019 6.971675 -1.531552 117 1 0 17.292308 8.476614 -2.226198 118 1 0 19.467095 -3.743931 1.737633 119 1 0 18.794265 -2.232389 2.285736 120 1 0 21.479666 -1.187909 6.105419 121 1 0 20.686264 -0.857259 7.654912 122 1 0 21.188207 -2.471204 0.392674 123 1 0 21.320010 -2.323364 2.161217 124 1 0 18.676627 3.975419 7.217466 125 1 0 18.226212 7.467221 1.891683 126 1 0 20.293133 2.441903 -1.486306 127 1 0 20.688196 -1.016480 3.848940 128 1 0 17.985046 5.719229 7.746768 129 1 0 18.295038 8.051983 -0.020521 130 6 0 15.582921 -2.441525 3.690762 131 8 0 14.829200 -2.081638 4.599950 132 6 0 16.371232 -3.741032 3.738828 133 1 0 15.745421 -4.505676 4.211926 134 1 0 16.671730 -4.067141 2.738419 135 1 0 17.287233 -3.648307 4.340844 136 7 0 13.236668 -1.861241 1.466801 137 1 0 13.915950 -2.607749 1.522108 138 1 0 12.262489 -2.079073 1.320663 139 6 0 21.497170 12.004593 0.467114 140 8 0 21.362601 12.206149 1.666316 141 6 0 21.525684 13.136641 -0.551656 142 1 0 21.896830 14.040626 -0.064647 143 1 0 22.149468 12.903771 -1.421132 144 1 0 20.506352 13.333219 -0.906068 145 7 0 23.554889 9.601752 1.674155 146 1 0 24.270293 9.370529 2.368364 147 1 0 23.810584 10.129567 0.852792 148 6 0 21.854141 10.516728 5.869872 149 8 0 22.978114 10.713106 6.328122 150 6 0 21.122209 11.537894 5.018148 151 1 0 21.467630 11.486823 3.980926 152 1 0 20.037229 11.389623 5.019463 153 1 0 21.350425 12.536501 5.400519 154 7 0 26.057251 8.401290 5.778185 155 1 0 25.601921 8.056278 6.624970 156 1 0 26.516942 9.302409 5.833253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334077 0.0149095 0.0135041 Leave Link 202 at Tue Apr 1 18:25:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18760.4917768405 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 18:25:51 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75224 LenP2D= 218592. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1310 1296 1296 1301 1310 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 18:25:55 2025, MaxMem= 4026531840 cpu: 60.7 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 18:25:55 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.001583 -0.002352 0.000198 Rot= 1.000000 -0.000005 0.000003 -0.000024 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98994891745 Leave Link 401 at Tue Apr 1 18:26:05 2025, MaxMem= 4026531840 cpu: 184.1 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87939040213 DIIS: error= 9.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87939040213 IErMin= 1 ErrMin= 9.46D-04 ErrMax= 9.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-04 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.830 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=4.35D-03 OVMax= 5.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.77D-05 CP: 1.00D+00 E= -5072.88082739382 Delta-E= -0.001436991693 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88082739382 IErMin= 2 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.373D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.372D-01 0.104D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.82D-03 DE=-1.44D-03 OVMax= 3.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.05D+00 E= -5072.88077964739 Delta-E= 0.000047746427 Rises=F Damp=F DIIS: error= 5.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88082739382 IErMin= 2 ErrMin= 1.90D-04 ErrMax= 5.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-05 BMatP= 2.47D-05 IDIUse=3 WtCom= 3.05D-01 WtEn= 6.95D-01 Coeff-Com: -0.503D-01 0.714D+00 0.336D+00 Coeff-En: 0.000D+00 0.724D+00 0.276D+00 Coeff: -0.153D-01 0.721D+00 0.295D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=1.18D-03 DE= 4.77D-05 OVMax= 3.34D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.07D+00 3.49D-01 E= -5072.88085613551 Delta-E= -0.000076488115 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88085613551 IErMin= 4 ErrMin= 4.85D-05 ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-01 0.339D+00 0.173D+00 0.515D+00 Coeff: -0.274D-01 0.339D+00 0.173D+00 0.515D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=4.32D-04 DE=-7.65D-05 OVMax= 1.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.08D+00 4.01D-01 5.64D-01 E= -5072.88085550677 Delta-E= 0.000000628741 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -5072.88085613551 IErMin= 4 ErrMin= 4.85D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.141D+00 0.811D-01 0.490D+00 0.301D+00 Coeff: -0.129D-01 0.141D+00 0.811D-01 0.490D+00 0.301D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=3.49D-04 DE= 6.29D-07 OVMax= 5.77D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.83D-07 CP: 1.00D+00 1.08D+00 3.96D-01 6.96D-01 4.38D-01 E= -5072.88085830238 Delta-E= -0.000002795616 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88085830238 IErMin= 6 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.549D-01 0.357D-01 0.314D+00 0.256D+00 0.345D+00 Coeff: -0.571D-02 0.549D-01 0.357D-01 0.314D+00 0.256D+00 0.345D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.30D-07 MaxDP=1.07D-04 DE=-2.80D-06 OVMax= 3.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.78D-07 CP: 1.00D+00 1.08D+00 3.82D-01 7.82D-01 4.42D-01 CP: 4.77D-01 E= -5072.88085870146 Delta-E= -0.000000399075 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88085870146 IErMin= 7 ErrMin= 9.14D-06 ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-08 BMatP= 5.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-03 0.342D-02 0.535D-02 0.115D+00 0.124D+00 0.285D+00 Coeff-Com: 0.469D+00 Coeff: -0.974D-03 0.342D-02 0.535D-02 0.115D+00 0.124D+00 0.285D+00 Coeff: 0.469D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=4.46D-05 DE=-3.99D-07 OVMax= 1.78D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 1.08D+00 3.93D-01 7.75D-01 5.07D-01 CP: 6.22D-01 6.34D-01 E= -5072.88085880649 Delta-E= -0.000000105036 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88085880649 IErMin= 8 ErrMin= 3.55D-06 ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 9.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-03-0.123D-01-0.559D-02 0.160D-02 0.227D-01 0.114D+00 Coeff-Com: 0.320D+00 0.559D+00 Coeff: 0.771D-03-0.123D-01-0.559D-02 0.160D-02 0.227D-01 0.114D+00 Coeff: 0.320D+00 0.559D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=3.93D-05 DE=-1.05D-07 OVMax= 8.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.08D+00 3.92D-01 7.89D-01 5.15D-01 CP: 6.65D-01 8.46D-01 1.04D+00 E= -5072.88085883237 Delta-E= -0.000000025877 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88085883237 IErMin= 9 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.719D-02-0.399D-02-0.195D-01-0.105D-01 0.124D-01 Coeff-Com: 0.861D-01 0.305D+00 0.637D+00 Coeff: 0.574D-03-0.719D-02-0.399D-02-0.195D-01-0.105D-01 0.124D-01 Coeff: 0.861D-01 0.305D+00 0.637D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=3.32D-05 DE=-2.59D-08 OVMax= 7.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.27D-08 CP: 1.00D+00 1.08D+00 3.93D-01 7.93D-01 5.26D-01 CP: 7.06D-01 9.34D-01 1.37D+00 1.06D+00 E= -5072.88085884346 Delta-E= -0.000000011085 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88085884346 IErMin=10 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-04 0.130D-02-0.859D-04-0.197D-01-0.251D-01-0.629D-01 Coeff-Com: -0.127D+00-0.764D-01 0.610D+00 0.700D+00 Coeff: 0.468D-04 0.130D-02-0.859D-04-0.197D-01-0.251D-01-0.629D-01 Coeff: -0.127D+00-0.764D-01 0.610D+00 0.700D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=4.28D-05 DE=-1.11D-08 OVMax= 9.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 1.00D+00 1.08D+00 3.93D-01 7.99D-01 5.38D-01 CP: 7.53D-01 1.05D+00 1.72D+00 1.74D+00 8.05D-01 E= -5072.88085885171 Delta-E= -0.000000008255 Rises=F Damp=F DIIS: error= 7.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88085885171 IErMin=11 ErrMin= 7.87D-07 ErrMax= 7.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-03 0.520D-02 0.215D-02-0.668D-02-0.164D-01-0.632D-01 Coeff-Com: -0.159D+00-0.237D+00 0.201D+00 0.620D+00 0.654D+00 Coeff: -0.267D-03 0.520D-02 0.215D-02-0.668D-02-0.164D-01-0.632D-01 Coeff: -0.159D+00-0.237D+00 0.201D+00 0.620D+00 0.654D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=3.43D-05 DE=-8.25D-09 OVMax= 7.09D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 1.00D+00 1.08D+00 3.94D-01 8.04D-01 5.47D-01 CP: 7.82D-01 1.15D+00 2.02D+00 2.11D+00 1.36D+00 CP: 7.34D-01 E= -5072.88085885607 Delta-E= -0.000000004358 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88085885607 IErMin=12 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 9.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03 0.380D-02 0.176D-02 0.615D-03-0.546D-02-0.314D-01 Coeff-Com: -0.872D-01-0.164D+00-0.216D-01 0.276D+00 0.509D+00 0.518D+00 Coeff: -0.230D-03 0.380D-02 0.176D-02 0.615D-03-0.546D-02-0.314D-01 Coeff: -0.872D-01-0.164D+00-0.216D-01 0.276D+00 0.509D+00 0.518D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=1.37D-05 DE=-4.36D-09 OVMax= 2.64D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.08D+00 3.94D-01 8.06D-01 5.51D-01 CP: 7.94D-01 1.18D+00 2.14D+00 2.30D+00 1.44D+00 CP: 1.07D+00 6.87D-01 E= -5072.88085885655 Delta-E= -0.000000000480 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88085885655 IErMin=13 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-11 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-04 0.115D-02 0.603D-03 0.213D-02 0.554D-03-0.454D-02 Coeff-Com: -0.169D-01-0.486D-01-0.676D-01 0.229D-01 0.175D+00 0.352D+00 Coeff-Com: 0.583D+00 Coeff: -0.820D-04 0.115D-02 0.603D-03 0.213D-02 0.554D-03-0.454D-02 Coeff: -0.169D-01-0.486D-01-0.676D-01 0.229D-01 0.175D+00 0.352D+00 Coeff: 0.583D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=4.85D-06 DE=-4.80D-10 OVMax= 1.01D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 7.34D-09 CP: 1.00D+00 1.08D+00 3.94D-01 8.06D-01 5.52D-01 CP: 7.98D-01 1.19D+00 2.18D+00 2.37D+00 1.51D+00 CP: 1.10D+00 9.25D-01 7.63D-01 E= -5072.88085885610 Delta-E= 0.000000000451 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88085885655 IErMin=14 ErrMin= 9.64D-08 ErrMax= 9.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 5.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-05-0.122D-03-0.114D-04 0.127D-02 0.157D-02 0.414D-02 Coeff-Com: 0.845D-02 0.488D-02-0.405D-01-0.474D-01 0.147D-02 0.116D+00 Coeff-Com: 0.397D+00 0.554D+00 Coeff: -0.232D-05-0.122D-03-0.114D-04 0.127D-02 0.157D-02 0.414D-02 Coeff: 0.845D-02 0.488D-02-0.405D-01-0.474D-01 0.147D-02 0.116D+00 Coeff: 0.397D+00 0.554D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.06D-09 MaxDP=1.93D-06 DE= 4.51D-10 OVMax= 4.35D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.83D-09 CP: 1.00D+00 1.08D+00 3.94D-01 8.06D-01 5.52D-01 CP: 8.00D-01 1.20D+00 2.19D+00 2.39D+00 1.53D+00 CP: 1.14D+00 9.60D-01 9.98D-01 9.24D-01 E= -5072.88085885722 Delta-E= -0.000000001120 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88085885722 IErMin=15 ErrMin= 4.95D-08 ErrMax= 4.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.285D-03-0.118D-03 0.398D-03 0.882D-03 0.342D-02 Coeff-Com: 0.831D-02 0.122D-01-0.128D-01-0.333D-01-0.317D-01 0.545D-02 Coeff-Com: 0.140D+00 0.343D+00 0.565D+00 Coeff: 0.131D-04-0.285D-03-0.118D-03 0.398D-03 0.882D-03 0.342D-02 Coeff: 0.831D-02 0.122D-01-0.128D-01-0.333D-01-0.317D-01 0.545D-02 Coeff: 0.140D+00 0.343D+00 0.565D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=1.05D-06 DE=-1.12D-09 OVMax= 2.16D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.05D-09 CP: 1.00D+00 1.08D+00 3.94D-01 8.06D-01 5.52D-01 CP: 8.00D-01 1.20D+00 2.20D+00 2.39D+00 1.54D+00 CP: 1.16D+00 1.00D+00 1.06D+00 1.17D+00 1.11D+00 E= -5072.88085885693 Delta-E= 0.000000000284 Rises=F Damp=F DIIS: error= 4.16D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.88085885722 IErMin=16 ErrMin= 4.16D-08 ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.916D-05-0.117D-03-0.648D-04-0.300D-03-0.133D-03 0.218D-03 Coeff-Com: 0.122D-02 0.498D-02 0.999D-02 0.142D-02-0.192D-01-0.474D-01 Coeff-Com: -0.941D-01-0.474D-01 0.324D+00 0.867D+00 Coeff: 0.916D-05-0.117D-03-0.648D-04-0.300D-03-0.133D-03 0.218D-03 Coeff: 0.122D-02 0.498D-02 0.999D-02 0.142D-02-0.192D-01-0.474D-01 Coeff: -0.941D-01-0.474D-01 0.324D+00 0.867D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=1.26D-06 DE= 2.84D-10 OVMax= 2.49D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.13D-09 CP: 1.00D+00 1.08D+00 3.94D-01 8.06D-01 5.52D-01 CP: 8.00D-01 1.20D+00 2.20D+00 2.40D+00 1.54D+00 CP: 1.17D+00 1.04D+00 1.18D+00 1.43D+00 1.66D+00 CP: 1.38D+00 E= -5072.88085885651 Delta-E= 0.000000000422 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.88085885722 IErMin=17 ErrMin= 2.57D-08 ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-05 0.100D-03 0.287D-04-0.497D-03-0.698D-03-0.206D-02 Coeff-Com: -0.445D-02-0.410D-02 0.163D-01 0.225D-01 0.573D-02-0.397D-01 Coeff-Com: -0.164D+00-0.256D+00-0.106D+00 0.661D+00 0.871D+00 Coeff: -0.173D-05 0.100D-03 0.287D-04-0.497D-03-0.698D-03-0.206D-02 Coeff: -0.445D-02-0.410D-02 0.163D-01 0.225D-01 0.573D-02-0.397D-01 Coeff: -0.164D+00-0.256D+00-0.106D+00 0.661D+00 0.871D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.91D-09 MaxDP=1.30D-06 DE= 4.22D-10 OVMax= 2.50D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 6.64D-10 CP: 1.00D+00 1.08D+00 3.94D-01 8.06D-01 5.52D-01 CP: 8.00D-01 1.20D+00 2.20D+00 2.40D+00 1.55D+00 CP: 1.19D+00 1.07D+00 1.27D+00 1.72D+00 2.21D+00 CP: 2.09D+00 1.14D+00 E= -5072.88085885736 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 8.35D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88085885736 IErMin=18 ErrMin= 8.35D-09 ErrMax= 8.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 5.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-05 0.822D-04 0.317D-04-0.195D-03-0.353D-03-0.114D-02 Coeff-Com: -0.269D-02-0.351D-02 0.607D-02 0.114D-01 0.818D-02-0.810D-02 Coeff-Com: -0.617D-01-0.123D+00-0.141D+00 0.111D+00 0.470D+00 0.736D+00 Coeff: -0.313D-05 0.822D-04 0.317D-04-0.195D-03-0.353D-03-0.114D-02 Coeff: -0.269D-02-0.351D-02 0.607D-02 0.114D-01 0.818D-02-0.810D-02 Coeff: -0.617D-01-0.123D+00-0.141D+00 0.111D+00 0.470D+00 0.736D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.49D-09 MaxDP=5.06D-07 DE=-8.48D-10 OVMax= 9.20D-07 SCF Done: E(RB3LYP) = -5072.88085886 A.U. after 18 cycles NFock= 18 Conv=0.15D-08 -V/T= 2.0158 KE= 4.994052919676D+03 PE=-4.950487135449D+04 EE= 2.067744579912D+04 Leave Link 502 at Tue Apr 1 18:32:57 2025, MaxMem= 4026531840 cpu: 7401.8 elap: 412.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 18:32:57 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75224 LenP2D= 218592. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 18:32:58 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 18:32:58 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 18:34:17 2025, MaxMem= 4026531840 cpu: 1418.6 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04240055D+01 6.45832742D-01-1.31226194D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000202444 -0.000189148 -0.000167388 2 1 -0.000105719 0.000117762 -0.000044880 3 6 -0.000123117 0.000167607 -0.000169276 4 1 0.000104678 -0.000024563 0.000047630 5 6 0.000135206 0.000117062 -0.000125745 6 1 0.000075493 0.000018619 0.000042109 7 1 -0.000069009 0.000034910 0.000019112 8 6 -0.000161252 0.000124256 0.000113406 9 1 0.000003531 -0.000021703 0.000009305 10 1 0.000003665 -0.000046607 0.000013466 11 16 -0.000071990 -0.000217734 -0.000054432 12 6 -0.000050085 0.000059190 0.000085987 13 1 0.000000266 -0.000031256 -0.000020643 14 1 -0.000001957 0.000008784 -0.000025423 15 1 -0.000001385 -0.000011599 0.000024035 16 6 0.000162351 0.000047418 -0.000010450 17 8 -0.000147021 -0.000005398 0.000013703 18 7 0.000278910 0.000191185 0.000032761 19 1 -0.000096000 -0.000082814 -0.000057457 20 6 -0.000059146 -0.000161796 0.000053737 21 1 -0.000025176 0.000024850 -0.000024395 22 6 -0.000087254 -0.000030498 -0.000083823 23 1 -0.000007610 0.000065462 -0.000046926 24 1 0.000045541 -0.000031866 0.000003890 25 16 0.000300621 0.000097625 0.000035044 26 6 -0.000495831 -0.000224306 0.000074338 27 8 0.000135531 0.000143894 -0.000143008 28 7 0.000019551 -0.000035042 -0.000018139 29 1 0.000034156 0.000019727 -0.000000980 30 6 0.000116562 0.000109930 -0.000077985 31 1 0.000001531 0.000054093 0.000004643 32 6 -0.000028869 -0.000020813 0.000058634 33 1 0.000019327 0.000010856 -0.000016363 34 1 -0.000014425 -0.000008016 -0.000025290 35 16 0.000061565 0.000048755 0.000013365 36 6 -0.000334781 -0.000599753 0.000163519 37 8 0.000182325 0.000222216 -0.000029961 38 7 0.000099301 0.000181967 -0.000006627 39 1 -0.000106833 0.000080995 -0.000001099 40 6 0.000080322 0.000004989 0.000062993 41 1 0.000007201 0.000052123 -0.000016571 42 6 -0.000084471 -0.000035434 0.000007651 43 1 0.000011356 -0.000007038 -0.000037712 44 1 0.000019822 0.000011778 -0.000018569 45 6 0.000096835 -0.000098006 0.000155471 46 7 0.000056196 0.000094775 -0.000062657 47 1 -0.000012685 -0.000019316 0.000004196 48 6 -0.000064837 -0.000045031 0.000001254 49 1 -0.000009703 -0.000001766 0.000015093 50 7 0.000001898 0.000075095 -0.000042215 51 6 -0.000077718 -0.000006388 -0.000017851 52 1 -0.000003694 0.000010176 0.000016952 53 6 0.000154559 -0.000369427 -0.000229026 54 8 -0.000073099 0.000124367 0.000149436 55 26 0.000123494 0.000003399 -0.000038474 56 6 0.000050584 0.000079955 0.000104223 57 6 0.000117870 -0.000145154 0.000118336 58 6 0.000039548 -0.000001689 -0.000199246 59 6 0.000001128 0.000050367 -0.000049323 60 7 -0.000028549 -0.000201018 0.000064751 61 6 0.000216169 0.000067650 -0.000217467 62 6 -0.000270761 0.000261332 0.000596120 63 6 0.000470706 -0.000002416 -0.000094706 64 6 -0.000259361 0.000254675 -0.000005233 65 6 -0.001001090 0.000552182 -0.000512925 66 6 0.000059705 -0.000071623 -0.000224458 67 6 0.000013122 -0.000014800 0.000237418 68 6 -0.000736280 0.000076579 0.000187152 69 8 0.000031455 -0.000219299 -0.000118636 70 8 0.000385778 -0.000032624 -0.000070950 71 7 -0.000008372 -0.000021395 -0.000125247 72 6 0.000023041 0.000136125 -0.000033832 73 6 -0.000064323 -0.000095947 0.000031243 74 6 0.000046121 0.000087395 0.000019212 75 6 -0.000007446 0.000002967 0.000152917 76 6 -0.000001473 -0.000009174 -0.000011773 77 6 -0.000195762 -0.000098731 0.000010159 78 6 0.000001522 0.000017547 0.000056397 79 7 -0.000023247 0.000104096 -0.000183233 80 6 -0.000055798 0.000066567 0.000281412 81 6 0.000101400 -0.000010496 -0.000130066 82 6 -0.000071484 -0.000142465 0.000059766 83 6 0.000010493 0.000010135 0.000109312 84 6 0.000039211 -0.000007041 -0.000057722 85 6 -0.000033768 -0.000086553 -0.000074514 86 6 0.000014909 0.000038473 0.000031576 87 7 -0.000111979 0.000055707 0.000175654 88 6 0.000012071 -0.000083906 -0.000081313 89 6 -0.000042894 -0.000025562 -0.000015353 90 6 0.000015027 0.000047300 -0.000150269 91 6 0.000022255 -0.000071198 -0.000033408 92 6 0.000026227 0.000017550 0.000011955 93 6 -0.000119648 -0.000093030 0.000058858 94 6 0.000136205 0.000153376 -0.000276583 95 6 0.000148260 0.000031504 0.000253643 96 8 0.000044838 -0.000134876 -0.000168892 97 8 -0.000204434 -0.000057931 0.000035647 98 1 -0.000004324 0.000007859 0.000003920 99 1 -0.000003985 0.000009944 0.000015308 100 1 -0.000001427 0.000002424 0.000001594 101 1 -0.000001823 -0.000014060 0.000016152 102 1 -0.000015686 -0.000001265 0.000022892 103 1 -0.000009693 0.000025629 0.000013354 104 1 -0.000019111 -0.000007350 0.000005112 105 1 -0.000003617 0.000012273 -0.000015175 106 1 0.000000663 0.000009621 -0.000014175 107 1 0.000499841 -0.000623131 0.000242335 108 1 0.000458402 -0.000010757 0.000085162 109 1 0.000149414 -0.000090294 -0.000044415 110 1 0.000081621 -0.000016764 0.000045555 111 1 0.000025438 0.000080253 0.000043680 112 1 0.000000682 -0.000008871 0.000003918 113 1 0.000008464 -0.000006725 -0.000004291 114 1 -0.000013652 0.000006755 0.000009725 115 1 0.000007817 -0.000020836 -0.000009194 116 1 0.000006939 -0.000020227 -0.000004781 117 1 0.000013120 -0.000004136 0.000004988 118 1 0.000143473 0.000037714 -0.000030753 119 1 0.000010119 -0.000044295 -0.000031451 120 1 0.000006541 -0.000040551 0.000059130 121 1 0.000023574 0.000014836 0.000018715 122 1 -0.000045847 -0.000012128 -0.000179793 123 1 -0.000035297 -0.000021440 0.000010663 124 1 -0.000010846 0.000001082 0.000001930 125 1 -0.000009977 0.000003805 0.000022217 126 1 -0.000066821 0.000085802 0.000051450 127 1 -0.000053344 -0.000000263 -0.000054984 128 1 0.000024275 0.000023998 -0.000000643 129 1 0.000001531 0.000017477 -0.000012698 130 6 0.000268114 -0.000138739 0.000560480 131 8 -0.000087321 -0.000067833 -0.000192849 132 6 -0.000351943 0.000218482 0.000194092 133 1 0.000060929 -0.000031684 -0.000073556 134 1 0.000006971 -0.000107843 -0.000022907 135 1 0.000062420 -0.000043547 -0.000084692 136 7 -0.000226719 -0.000060909 0.000021720 137 1 0.000085672 0.000046619 -0.000075964 138 1 -0.000024644 0.000026815 -0.000035764 139 6 -0.000104945 -0.000140139 -0.000118207 140 8 0.000037031 0.000067252 -0.000085165 141 6 0.000138026 -0.000004337 0.000016093 142 1 -0.000027492 0.000008613 -0.000002702 143 1 -0.000048919 -0.000016747 -0.000010700 144 1 -0.000016140 0.000030261 0.000044382 145 7 0.000097803 0.000163252 -0.000101592 146 1 0.000132914 0.000048571 -0.000024587 147 1 0.000017052 0.000010360 0.000018294 148 6 -0.000029791 0.000102601 0.000147344 149 8 -0.000078398 -0.000054570 0.000057852 150 6 0.000016540 0.000149706 0.000151380 151 1 -0.000168164 -0.000038346 -0.000018229 152 1 0.000009875 -0.000042301 -0.000059307 153 1 0.000132545 -0.000104389 -0.000038422 154 7 -0.000102409 0.000108638 0.000172285 155 1 -0.000012715 0.000015023 -0.000067411 156 1 0.000035704 -0.000024286 -0.000016288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001090 RMS 0.000136945 Leave Link 716 at Tue Apr 1 18:34:17 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272801 RMS 0.000190739 Search for a local minimum. Step number 50 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19074D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 46 48 49 50 DE= -7.31D-05 DEPred=-8.11D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 6.2294D-01 3.6146D-01 Trust test= 9.01D-01 RLast= 1.20D-01 DXMaxT set to 3.70D-01 ITU= 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 ITU= 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00067 0.00083 0.00113 0.00228 0.00240 Eigenvalues --- 0.00259 0.00264 0.00268 0.00295 0.00316 Eigenvalues --- 0.00322 0.00346 0.00369 0.00387 0.00437 Eigenvalues --- 0.00509 0.00531 0.00541 0.00622 0.00648 Eigenvalues --- 0.00695 0.00732 0.00759 0.00771 0.00782 Eigenvalues --- 0.00804 0.00900 0.00943 0.00982 0.01023 Eigenvalues --- 0.01065 0.01094 0.01136 0.01216 0.01230 Eigenvalues --- 0.01281 0.01329 0.01369 0.01373 0.01387 Eigenvalues --- 0.01405 0.01427 0.01442 0.01472 0.01512 Eigenvalues --- 0.01516 0.01532 0.01558 0.01571 0.01597 Eigenvalues --- 0.01618 0.01626 0.01651 0.01692 0.01723 Eigenvalues --- 0.01748 0.01859 0.01868 0.01870 0.01927 Eigenvalues --- 0.01943 0.01957 0.01964 0.01983 0.02008 Eigenvalues --- 0.02019 0.02031 0.02056 0.02069 0.02101 Eigenvalues --- 0.02133 0.02143 0.02149 0.02184 0.02205 Eigenvalues --- 0.02226 0.02261 0.02268 0.02276 0.02330 Eigenvalues --- 0.02378 0.02439 0.02470 0.02496 0.02595 Eigenvalues --- 0.02849 0.02904 0.02928 0.03105 0.03206 Eigenvalues --- 0.03350 0.03413 0.03561 0.03603 0.03714 Eigenvalues --- 0.03928 0.03991 0.04200 0.04279 0.04323 Eigenvalues --- 0.04438 0.04539 0.04611 0.04652 0.04713 Eigenvalues --- 0.04761 0.04842 0.04912 0.05006 0.05065 Eigenvalues --- 0.05116 0.05153 0.05175 0.05347 0.05354 Eigenvalues --- 0.05361 0.05384 0.05453 0.05504 0.05639 Eigenvalues --- 0.05669 0.05673 0.05678 0.05700 0.05830 Eigenvalues --- 0.05838 0.05964 0.06093 0.06193 0.06414 Eigenvalues --- 0.06471 0.06597 0.06724 0.06840 0.06880 Eigenvalues --- 0.06984 0.07001 0.07009 0.07041 0.07058 Eigenvalues --- 0.07069 0.07076 0.07150 0.07184 0.07186 Eigenvalues --- 0.07205 0.07252 0.07334 0.07398 0.07465 Eigenvalues --- 0.07520 0.07539 0.07722 0.08004 0.08124 Eigenvalues --- 0.08462 0.08830 0.09012 0.09140 0.09618 Eigenvalues --- 0.09685 0.09743 0.09789 0.09845 0.09980 Eigenvalues --- 0.10267 0.10761 0.11208 0.11524 0.11656 Eigenvalues --- 0.11846 0.12203 0.12602 0.12951 0.13093 Eigenvalues --- 0.13230 0.13351 0.13486 0.13531 0.13604 Eigenvalues --- 0.13669 0.14178 0.14383 0.14651 0.15253 Eigenvalues --- 0.15364 0.15576 0.15714 0.15826 0.15891 Eigenvalues --- 0.15897 0.15940 0.15944 0.15980 0.15988 Eigenvalues --- 0.15991 0.15993 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16003 Eigenvalues --- 0.16005 0.16009 0.16012 0.16014 0.16028 Eigenvalues --- 0.16035 0.16041 0.16056 0.16060 0.16096 Eigenvalues --- 0.16114 0.16154 0.16213 0.16346 0.16383 Eigenvalues --- 0.16459 0.16569 0.17083 0.17397 0.17539 Eigenvalues --- 0.17832 0.17876 0.18060 0.18541 0.18872 Eigenvalues --- 0.18909 0.19239 0.19388 0.19445 0.19936 Eigenvalues --- 0.19980 0.20059 0.20482 0.20791 0.21115 Eigenvalues --- 0.21391 0.21762 0.22271 0.22463 0.22574 Eigenvalues --- 0.22611 0.22712 0.22862 0.22922 0.23019 Eigenvalues --- 0.23345 0.23498 0.23571 0.23644 0.23719 Eigenvalues --- 0.23769 0.23833 0.23947 0.24217 0.24252 Eigenvalues --- 0.24309 0.24379 0.24597 0.24671 0.24769 Eigenvalues --- 0.24817 0.24839 0.24891 0.24918 0.24927 Eigenvalues --- 0.24933 0.24958 0.24963 0.24974 0.24982 Eigenvalues --- 0.24989 0.24996 0.25011 0.25021 0.25050 Eigenvalues --- 0.25092 0.25175 0.25326 0.25557 0.25811 Eigenvalues --- 0.26063 0.26757 0.26939 0.27025 0.27327 Eigenvalues --- 0.27818 0.27993 0.28184 0.28248 0.28376 Eigenvalues --- 0.28475 0.28637 0.28686 0.28722 0.29219 Eigenvalues --- 0.29510 0.29563 0.29899 0.30364 0.30586 Eigenvalues --- 0.30736 0.31266 0.31432 0.31637 0.31799 Eigenvalues --- 0.32043 0.32243 0.32411 0.32452 0.32516 Eigenvalues --- 0.32561 0.32824 0.33062 0.33510 0.33728 Eigenvalues --- 0.33865 0.33878 0.33893 0.33920 0.33929 Eigenvalues --- 0.33948 0.33959 0.33962 0.33973 0.33977 Eigenvalues --- 0.33986 0.34008 0.34028 0.34068 0.34130 Eigenvalues --- 0.34146 0.34173 0.34175 0.34210 0.34225 Eigenvalues --- 0.34238 0.34247 0.34265 0.34276 0.34308 Eigenvalues --- 0.34331 0.34336 0.34339 0.34346 0.34365 Eigenvalues --- 0.34372 0.34373 0.34406 0.34410 0.34417 Eigenvalues --- 0.34423 0.34432 0.34437 0.34447 0.34457 Eigenvalues --- 0.34465 0.34521 0.34525 0.34534 0.34570 Eigenvalues --- 0.34606 0.34611 0.34647 0.34654 0.34671 Eigenvalues --- 0.34721 0.34736 0.34763 0.34871 0.35011 Eigenvalues --- 0.35365 0.35501 0.35553 0.35587 0.35625 Eigenvalues --- 0.36107 0.36162 0.36322 0.36352 0.36675 Eigenvalues --- 0.37297 0.37530 0.37631 0.37810 0.38641 Eigenvalues --- 0.39219 0.39357 0.39644 0.40428 0.41134 Eigenvalues --- 0.41767 0.41791 0.42183 0.43368 0.43788 Eigenvalues --- 0.44302 0.44668 0.44875 0.45204 0.45348 Eigenvalues --- 0.45445 0.45510 0.45937 0.45970 0.46027 Eigenvalues --- 0.46045 0.46076 0.46202 0.46821 0.47726 Eigenvalues --- 0.48320 0.48524 0.48670 0.48953 0.49042 Eigenvalues --- 0.49327 0.49882 0.50218 0.51291 0.51316 Eigenvalues --- 0.52085 0.52330 0.52553 0.52983 0.53583 Eigenvalues --- 0.54428 0.55027 0.58538 0.59795 0.67055 Eigenvalues --- 0.71039 0.72556 0.76526 0.82594 0.82976 Eigenvalues --- 0.84927 0.88446 0.89771 0.91002 0.91190 Eigenvalues --- 0.91562 0.92216 0.93040 1.41518 1.61360 Eigenvalues --- 5.34611 26.43392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 RFO step: Lambda=-6.61835034D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -7.31D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4329784316D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 4.74D-03 Info= 0 Equed=N FErr= 5.98D-15 BErr= 5.66D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.50358 0.04898 -0.55256 Iteration 1 RMS(Cart)= 0.01197108 RMS(Int)= 0.00007590 Iteration 2 RMS(Cart)= 0.00009929 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000911 ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.70D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98425 -0.00007 0.00021 0.00030 0.00051 1.98476 R2 2.74254 0.00026 -0.00068 0.00083 0.00015 2.74269 R3 2.58380 0.00041 -0.00043 0.00050 0.00007 2.58388 R4 2.07013 0.00003 -0.00022 0.00014 -0.00008 2.07005 R5 2.91610 0.00004 -0.00021 0.00058 0.00037 2.91647 R6 2.91895 0.00016 0.00000 0.00024 0.00025 2.91920 R7 2.07476 -0.00003 0.00006 -0.00003 0.00002 2.07479 R8 2.06954 0.00006 0.00004 0.00017 0.00021 2.06975 R9 2.89244 -0.00005 0.00028 -0.00113 -0.00085 2.89159 R10 2.06189 0.00002 0.00003 0.00010 0.00013 2.06203 R11 2.06603 -0.00002 -0.00014 -0.00009 -0.00023 2.06580 R12 3.48835 -0.00015 0.00046 -0.00127 -0.00081 3.48754 R13 3.44873 0.00001 0.00005 0.00007 0.00011 3.44884 R14 4.71657 0.00024 0.00234 0.00112 0.00346 4.72003 R15 2.06573 0.00001 0.00000 0.00002 0.00002 2.06575 R16 2.06341 -0.00000 -0.00001 0.00004 0.00003 2.06344 R17 2.06684 -0.00002 -0.00004 -0.00004 -0.00008 2.06676 R18 2.32123 0.00009 -0.00013 0.00017 0.00004 2.32126 R19 2.57544 0.00006 -0.00013 -0.00024 -0.00037 2.57507 R20 1.91860 0.00008 -0.00012 0.00020 0.00009 1.91869 R21 2.76408 0.00018 -0.00046 0.00049 0.00003 2.76410 R22 2.60000 -0.00011 0.00010 -0.00011 -0.00001 2.59999 R23 2.06875 0.00002 -0.00010 0.00010 0.00000 2.06875 R24 2.91574 -0.00014 0.00011 0.00003 0.00014 2.91588 R25 2.90677 -0.00023 0.00001 -0.00012 -0.00011 2.90665 R26 2.06952 0.00000 0.00007 0.00001 0.00008 2.06960 R27 2.06718 0.00002 0.00003 0.00004 0.00007 2.06725 R28 3.46357 -0.00040 -0.00003 -0.00053 -0.00056 3.46300 R29 3.59293 0.00041 -0.00041 0.00160 0.00120 3.59413 R30 2.33282 -0.00023 0.00011 -0.00013 -0.00001 2.33280 R31 2.54616 0.00031 -0.00029 0.00049 0.00020 2.54635 R32 1.91228 -0.00003 -0.00002 -0.00003 -0.00005 1.91224 R33 2.74321 -0.00013 0.00010 -0.00023 -0.00012 2.74308 R34 2.58480 -0.00008 -0.00010 -0.00027 -0.00037 2.58443 R35 2.07087 0.00003 -0.00003 -0.00008 -0.00010 2.07076 R36 2.91028 -0.00013 -0.00011 0.00022 0.00010 2.91039 R37 2.90945 0.00002 0.00008 -0.00021 -0.00012 2.90932 R38 2.06801 0.00001 -0.00010 0.00008 -0.00002 2.06798 R39 2.06557 -0.00002 0.00002 -0.00002 -0.00001 2.06556 R40 3.48128 -0.00007 0.00013 -0.00031 -0.00018 3.48111 R41 3.57541 0.00003 0.00039 0.00041 0.00080 3.57621 R42 2.33802 0.00004 -0.00017 0.00015 -0.00002 2.33800 R43 2.56038 0.00008 0.00012 -0.00010 0.00002 2.56041 R44 1.93184 0.00010 -0.00002 0.00016 0.00014 1.93197 R45 2.75788 0.00015 -0.00021 0.00030 0.00010 2.75798 R46 2.06831 -0.00004 -0.00007 -0.00005 -0.00011 2.06820 R47 2.91318 0.00016 0.00003 -0.00003 -0.00000 2.91318 R48 2.92096 -0.00011 -0.00036 -0.00015 -0.00051 2.92046 R49 2.06198 0.00002 -0.00004 0.00009 0.00005 2.06202 R50 2.07554 0.00002 -0.00003 0.00005 0.00002 2.07556 R51 2.82733 0.00000 -0.00009 0.00006 -0.00003 2.82730 R52 2.62437 -0.00009 0.00006 -0.00008 -0.00002 2.62435 R53 2.59427 0.00017 -0.00017 0.00024 0.00007 2.59434 R54 1.90670 -0.00000 0.00002 -0.00003 -0.00001 1.90668 R55 2.57154 -0.00004 -0.00009 0.00012 0.00003 2.57157 R56 2.04005 0.00000 0.00000 0.00001 0.00002 2.04006 R57 2.49406 -0.00003 0.00005 -0.00010 -0.00005 2.49401 R58 2.60634 0.00004 0.00001 0.00001 0.00002 2.60635 R59 3.85165 -0.00001 -0.00010 0.00000 -0.00010 3.85156 R60 2.03880 0.00001 -0.00002 0.00006 0.00003 2.03883 R61 2.33220 -0.00008 -0.00003 -0.00005 -0.00008 2.33212 R62 2.56781 0.00006 0.00032 0.00003 0.00034 2.56815 R63 3.81789 0.00017 -0.00053 0.00069 0.00015 3.81804 R64 3.85982 0.00014 0.00012 0.00022 0.00034 3.86016 R65 3.85112 -0.00004 -0.00052 0.00016 -0.00036 3.85076 R66 3.81110 0.00010 0.00016 0.00011 0.00026 3.81136 R67 2.63845 -0.00009 -0.00047 0.00055 0.00008 2.63853 R68 2.63418 -0.00019 0.00036 -0.00049 -0.00013 2.63404 R69 2.06168 -0.00003 -0.00003 -0.00002 -0.00005 2.06163 R70 2.62137 -0.00025 0.00065 -0.00122 -0.00057 2.62080 R71 2.64500 0.00000 -0.00025 0.00053 0.00029 2.64529 R72 2.04960 -0.00008 -0.00012 0.00007 -0.00005 2.04955 R73 2.64077 0.00026 0.00023 -0.00040 -0.00017 2.64060 R74 2.63636 0.00056 -0.00042 0.00073 0.00031 2.63667 R75 2.05085 0.00000 -0.00004 0.00005 0.00001 2.05086 R76 2.64438 -0.00008 0.00008 -0.00021 -0.00013 2.64425 R77 2.62325 -0.00008 -0.00018 0.00042 0.00025 2.62349 R78 2.05010 0.00000 -0.00001 0.00003 0.00002 2.05012 R79 2.59018 -0.00007 0.00044 -0.00118 -0.00074 2.58944 R80 2.59765 -0.00001 -0.00023 0.00070 0.00047 2.59812 R81 2.76896 -0.00030 0.00103 -0.00022 0.00081 2.76977 R82 2.58514 0.00011 -0.00097 0.00041 -0.00056 2.58457 R83 2.84195 0.00027 -0.00060 0.00040 -0.00020 2.84175 R84 2.76012 0.00039 0.00049 -0.00012 0.00037 2.76049 R85 2.83743 0.00028 -0.00081 0.00078 -0.00003 2.83740 R86 2.07214 0.00032 -0.00047 0.00050 0.00003 2.07217 R87 2.07312 -0.00026 0.00081 -0.00048 0.00033 2.07345 R88 2.07982 0.00016 -0.00057 0.00037 -0.00020 2.07962 R89 2.92423 0.00024 -0.00027 0.00037 0.00010 2.92433 R90 2.06843 0.00013 -0.00003 0.00025 0.00022 2.06865 R91 2.07232 -0.00001 -0.00006 -0.00004 -0.00010 2.07222 R92 2.93368 0.00018 -0.00037 0.00135 0.00099 2.93466 R93 2.07606 -0.00003 0.00005 -0.00010 -0.00005 2.07601 R94 2.06845 -0.00005 0.00009 -0.00008 0.00001 2.06845 R95 2.36566 0.00014 -0.00027 -0.00009 -0.00037 2.36529 R96 2.41619 -0.00039 0.00066 -0.00019 0.00046 2.41665 R97 2.58958 -0.00001 0.00017 -0.00037 -0.00020 2.58938 R98 2.59034 0.00033 -0.00016 0.00057 0.00042 2.59076 R99 2.73227 -0.00040 -0.00002 -0.00062 -0.00064 2.73163 R100 2.60948 -0.00011 -0.00005 0.00020 0.00015 2.60963 R101 2.83929 0.00003 -0.00009 0.00016 0.00008 2.83937 R102 2.75675 0.00067 0.00001 0.00005 0.00006 2.75681 R103 2.82719 0.00016 -0.00006 -0.00040 -0.00046 2.82673 R104 2.07100 -0.00001 0.00001 -0.00000 0.00000 2.07101 R105 2.07822 0.00000 -0.00001 0.00004 0.00002 2.07824 R106 2.06688 0.00001 0.00001 0.00002 0.00003 2.06691 R107 2.90157 -0.00005 0.00018 -0.00022 -0.00004 2.90153 R108 2.06427 -0.00000 -0.00003 0.00002 -0.00001 2.06426 R109 2.06627 0.00002 -0.00003 0.00007 0.00004 2.06630 R110 2.06996 0.00000 0.00002 0.00002 0.00005 2.07000 R111 2.07281 -0.00001 -0.00003 -0.00000 -0.00004 2.07277 R112 2.59772 0.00012 0.00020 -0.00030 -0.00010 2.59761 R113 2.58040 0.00002 -0.00021 0.00050 0.00029 2.58069 R114 2.73698 0.00015 0.00042 -0.00060 -0.00018 2.73680 R115 2.60566 0.00030 -0.00022 0.00043 0.00021 2.60587 R116 2.83992 0.00000 0.00004 0.00005 0.00009 2.84001 R117 2.75718 -0.00026 0.00016 -0.00040 -0.00023 2.75694 R118 2.83145 0.00015 -0.00002 -0.00005 -0.00007 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3.10430 -0.00004 0.00008 -0.00010 -0.00002 3.10428 D387 -1.09411 -0.00005 0.00019 -0.00026 -0.00006 -1.09418 D388 0.98721 -0.00005 0.00014 -0.00023 -0.00009 0.98712 D389 0.04364 0.00002 0.00142 -0.00051 0.00091 0.04455 D390 -3.09081 0.00004 0.00105 -0.00040 0.00065 -3.09016 D391 -3.13832 -0.00001 -0.00023 -0.00039 -0.00062 -3.13894 D392 0.01042 0.00000 -0.00060 -0.00027 -0.00088 0.00954 D393 -0.08060 -0.00002 -0.00120 -0.00049 -0.00170 -0.08230 D394 3.08359 -0.00009 -0.00038 -0.00054 -0.00092 3.08267 D395 3.10191 0.00002 0.00048 -0.00064 -0.00016 3.10175 D396 -0.01708 -0.00005 0.00130 -0.00069 0.00062 -0.01647 D397 -3.13414 0.00007 -0.00072 0.00129 0.00057 -3.13357 D398 0.01898 0.00000 0.00075 -0.00064 0.00011 0.01909 D399 0.00039 0.00005 -0.00035 0.00118 0.00083 0.00122 D400 -3.12967 -0.00001 0.00112 -0.00076 0.00036 -3.12930 D401 -0.01031 -0.00007 0.00109 -0.00150 -0.00041 -0.01072 D402 3.12912 -0.00012 0.00184 -0.00141 0.00043 3.12955 D403 3.11914 -0.00001 -0.00046 0.00054 0.00007 3.11922 D404 -0.02462 -0.00005 0.00029 0.00062 0.00091 -0.02370 D405 -1.00196 0.00004 -0.00160 0.00141 -0.00018 -1.00214 D406 1.09294 0.00003 -0.00156 0.00134 -0.00022 1.09272 D407 -3.10254 0.00004 -0.00164 0.00147 -0.00018 -3.10271 D408 2.15376 -0.00004 0.00021 -0.00095 -0.00075 2.15301 D409 -2.03454 -0.00004 0.00024 -0.00103 -0.00079 -2.03532 D410 0.05317 -0.00004 0.00016 -0.00090 -0.00074 0.05244 D411 -3.10167 0.00001 -0.00072 0.00137 0.00065 -3.10102 D412 0.01757 0.00008 -0.00154 0.00142 -0.00012 0.01745 D413 0.04197 0.00006 -0.00144 0.00129 -0.00015 0.04183 D414 -3.12197 0.00012 -0.00225 0.00134 -0.00091 -3.12288 D415 1.91570 0.00012 -0.00247 0.00607 0.00360 1.91929 D416 -2.30058 0.00010 -0.00237 0.00526 0.00289 -2.29769 D417 -0.25524 0.00004 -0.00233 0.00500 0.00267 -0.25257 D418 -1.22845 0.00007 -0.00158 0.00617 0.00459 -1.22386 D419 0.83847 0.00004 -0.00148 0.00536 0.00388 0.84234 D420 2.88380 -0.00001 -0.00144 0.00510 0.00366 2.88746 D421 1.95452 0.00008 -0.00696 0.00500 -0.00195 1.95257 D422 -2.20799 0.00001 -0.00622 0.00402 -0.00220 -2.21019 D423 -0.17226 -0.00001 -0.00610 0.00349 -0.00261 -0.17487 D424 -0.15642 0.00004 -0.00662 0.00506 -0.00157 -0.15799 D425 1.96426 -0.00004 -0.00589 0.00407 -0.00182 1.96243 D426 -2.28320 -0.00005 -0.00577 0.00354 -0.00223 -2.28543 D427 -2.17522 0.00010 -0.00697 0.00556 -0.00141 -2.17663 D428 -0.05455 0.00002 -0.00623 0.00457 -0.00166 -0.05621 D429 1.98119 0.00001 -0.00611 0.00404 -0.00207 1.97912 D430 3.04704 0.00000 0.00803 -0.00766 0.00037 3.04741 D431 -0.10378 -0.00006 0.00970 -0.00698 0.00271 -0.10107 D432 0.89618 0.00008 0.00729 -0.00666 0.00062 0.89680 D433 -2.25464 0.00002 0.00895 -0.00599 0.00296 -2.25169 D434 -1.07559 0.00001 0.00766 -0.00686 0.00079 -1.07480 D435 2.05677 -0.00005 0.00932 -0.00619 0.00313 2.05990 D436 -2.46634 0.00008 -0.00292 -0.00828 -0.01119 -2.47754 D437 -0.34841 0.00003 -0.00243 -0.00834 -0.01077 -0.35918 D438 1.75262 0.00001 -0.00181 -0.00948 -0.01129 1.74133 D439 0.65299 -0.00005 -0.00083 -0.01071 -0.01154 0.64145 D440 2.77092 -0.00011 -0.00034 -0.01077 -0.01111 2.75981 D441 -1.41124 -0.00013 0.00028 -0.01191 -0.01163 -1.42287 D442 -2.65937 0.00002 0.00439 0.00526 0.00966 -2.64971 D443 -0.53339 0.00006 0.00382 0.00567 0.00949 -0.52390 D444 1.56450 0.00006 0.00389 0.00586 0.00975 1.57426 D445 0.47931 -0.00003 0.00170 0.00569 0.00739 0.48669 D446 2.60529 0.00002 0.00113 0.00609 0.00722 2.61251 D447 -1.58001 0.00002 0.00120 0.00629 0.00748 -1.57252 D448 -1.69872 0.00009 0.02219 0.01035 0.03254 -1.66618 D449 0.40849 0.00001 0.02262 0.00949 0.03210 0.44059 D450 2.52313 0.00007 0.02174 0.00997 0.03171 2.55484 D451 1.42200 0.00010 0.02379 0.01434 0.03814 1.46014 D452 -2.75397 0.00003 0.02422 0.01348 0.03770 -2.71627 D453 -0.63933 0.00009 0.02335 0.01396 0.03731 -0.60202 Item Value Threshold Converged? Maximum Force 0.002273 0.002500 YES RMS Force 0.000191 0.001667 YES Maximum Displacement 0.116464 0.010000 NO RMS Displacement 0.011973 0.006667 NO Predicted change in Energy=-3.365148D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 18:34:18 2025, MaxMem= 4026531840 cpu: 7.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.754729 -1.716150 2.542089 2 1 0 16.388887 -2.062086 1.779674 3 6 0 15.041012 -0.468021 2.343967 4 1 0 15.032364 0.106065 3.276867 5 6 0 15.697585 0.346334 1.209239 6 1 0 15.845462 -0.327115 0.354811 7 1 0 15.001199 1.132039 0.897284 8 6 0 17.074276 0.930556 1.532983 9 1 0 17.705960 0.173013 1.999642 10 1 0 17.573665 1.249486 0.614329 11 16 0 17.110363 2.361143 2.698354 12 6 0 16.137071 3.577309 1.747332 13 1 0 15.087622 3.274835 1.701019 14 1 0 16.220373 4.528673 2.276739 15 1 0 16.546533 3.694919 0.740032 16 6 0 13.552228 -0.657620 1.978042 17 8 0 12.728646 0.245270 2.102026 18 7 0 21.647544 10.738661 -0.075672 19 1 0 21.453420 10.642867 -1.067652 20 6 0 21.295130 9.561225 0.717386 21 1 0 20.309726 9.686919 1.177411 22 6 0 21.298620 8.314546 -0.191831 23 1 0 22.297703 8.176607 -0.618720 24 1 0 21.064059 7.425416 0.400740 25 16 0 20.112312 8.383104 -1.586888 26 6 0 22.264363 9.297535 1.882253 27 8 0 21.838407 8.733984 2.894617 28 7 0 21.191071 9.338839 6.085433 29 1 0 20.225057 9.248150 5.798100 30 6 0 21.694465 8.354923 7.026486 31 1 0 21.930704 8.839412 7.980551 32 6 0 20.666048 7.228875 7.241697 33 1 0 20.498231 6.687830 6.305393 34 1 0 21.068896 6.529373 7.978692 35 16 0 19.038178 7.886494 7.799364 36 6 0 23.023551 7.726321 6.569761 37 8 0 23.864271 7.368553 7.403965 38 7 0 23.171118 7.536871 5.236301 39 1 0 22.545037 8.001163 4.574735 40 6 0 24.407535 6.976196 4.700636 41 1 0 24.764963 6.250539 5.437842 42 6 0 24.196120 6.290695 3.336127 43 1 0 23.888482 7.043557 2.608649 44 1 0 25.175219 5.927842 2.995456 45 6 0 23.194922 5.178939 3.329016 46 7 0 23.503768 3.859762 3.633980 47 1 0 24.412340 3.498688 3.883276 48 6 0 22.371217 3.115685 3.509502 49 1 0 22.322626 2.050439 3.677811 50 7 0 21.356794 3.879881 3.150684 51 6 0 21.853868 5.161269 3.035725 52 1 0 21.217028 5.988347 2.762947 53 6 0 25.434870 8.126845 4.605915 54 8 0 25.658504 8.751898 3.565574 55 26 0 19.449595 3.221085 2.863182 56 6 0 20.387327 0.004924 3.605593 57 6 0 20.091487 2.635416 -0.434229 58 6 0 18.512884 6.445883 2.112852 59 6 0 18.850742 3.808003 6.163778 60 7 0 20.120694 1.640730 1.798194 61 6 0 20.368032 0.374266 2.259217 62 6 0 20.623630 -0.551005 1.151597 63 6 0 20.590729 0.206576 0.013360 64 6 0 20.273172 1.569066 0.433691 65 6 0 20.781003 -0.258483 -1.401554 66 6 0 20.716315 -2.045654 1.288758 67 6 0 19.320814 -2.694305 1.451678 68 6 0 18.435100 -2.671202 0.176275 69 8 0 18.999381 -2.821545 -0.930807 70 8 0 17.176253 -2.548232 0.364974 71 7 0 19.317270 4.340628 1.159725 72 6 0 19.652206 3.922164 -0.101331 73 6 0 19.467842 4.985972 -1.062496 74 6 0 19.006670 6.075976 -0.350980 75 6 0 18.927465 5.649727 1.041952 76 6 0 19.743235 4.866169 -2.534704 77 6 0 18.636170 7.436320 -0.850717 78 6 0 17.543194 7.454714 -1.928954 79 7 0 18.751888 4.808839 3.933045 80 6 0 18.439989 6.057818 3.451079 81 6 0 18.053354 6.940894 4.531878 82 6 0 18.131474 6.193330 5.687990 83 6 0 18.585410 4.865997 5.287296 84 6 0 17.695035 8.389492 4.353578 85 6 0 17.848457 6.588795 7.105176 86 6 0 16.431594 7.126995 7.354936 87 7 0 19.599850 2.126063 4.550246 88 6 0 19.328635 2.549609 5.824045 89 6 0 19.619629 1.496195 6.790518 90 6 0 20.075762 0.421305 6.078893 91 6 0 20.041912 0.834508 4.671131 92 6 0 19.420788 1.621325 8.271940 93 6 0 20.530243 -0.920337 6.574968 94 6 0 19.588112 -2.108083 6.242981 95 6 0 20.176603 -3.142579 5.213520 96 8 0 19.460624 -4.153007 5.028449 97 8 0 21.287745 -2.850497 4.681853 98 1 0 19.983669 2.465289 8.696434 99 1 0 18.363888 1.780645 8.528272 100 1 0 19.746743 0.713407 8.788219 101 1 0 18.433778 8.900844 3.721186 102 1 0 16.717096 8.519706 3.867614 103 1 0 17.660445 8.916405 5.311220 104 1 0 20.625807 4.244466 -2.723414 105 1 0 18.906051 4.398428 -3.073039 106 1 0 19.929970 5.844131 -2.987511 107 1 0 20.339205 -1.255436 -1.516943 108 1 0 20.282287 0.407936 -2.116443 109 1 0 21.844812 -0.298940 -1.680388 110 1 0 19.331237 -2.662682 7.154354 111 1 0 18.632334 -1.750781 5.839892 112 1 0 16.225991 8.027941 6.770439 113 1 0 15.704187 6.361191 7.064296 114 1 0 16.280864 7.361693 8.415660 115 1 0 17.845274 6.901630 -2.822520 116 1 0 16.642128 6.977410 -1.528757 117 1 0 17.291806 8.480992 -2.223342 118 1 0 19.467249 -3.741668 1.749094 119 1 0 18.789961 -2.228853 2.288129 120 1 0 21.491085 -1.180156 6.110685 121 1 0 20.693761 -0.852863 7.658766 122 1 0 21.182820 -2.469829 0.393896 123 1 0 21.319426 -2.321050 2.162193 124 1 0 18.677398 3.977056 7.221291 125 1 0 18.223508 7.469139 1.896018 126 1 0 20.277204 2.439624 -1.484695 127 1 0 20.694805 -1.012352 3.852195 128 1 0 17.982794 5.719390 7.750780 129 1 0 18.294254 8.055359 -0.018168 130 6 0 15.577616 -2.447349 3.683828 131 8 0 14.816509 -2.090459 4.587949 132 6 0 16.367469 -3.745779 3.735601 133 1 0 15.744041 -4.509527 4.213172 134 1 0 16.666533 -4.075574 2.736040 135 1 0 17.284730 -3.649398 4.335176 136 7 0 13.250812 -1.865984 1.424987 137 1 0 13.937991 -2.606218 1.463053 138 1 0 12.280700 -2.087130 1.259033 139 6 0 21.514863 12.003646 0.448909 140 8 0 21.384608 12.212294 1.647314 141 6 0 21.549320 13.130403 -0.575631 142 1 0 21.935394 14.032017 -0.095835 143 1 0 22.163506 12.885646 -1.448662 144 1 0 20.529869 13.338127 -0.923155 145 7 0 23.558962 9.604753 1.669381 146 1 0 24.274586 9.375324 2.363990 147 1 0 23.815617 10.126248 0.844280 148 6 0 21.853932 10.517047 5.878488 149 8 0 22.974914 10.715140 6.343296 150 6 0 21.122277 11.539096 5.027494 151 1 0 21.444178 11.468380 3.983774 152 1 0 20.035187 11.409093 5.053649 153 1 0 21.375507 12.538344 5.391610 154 7 0 26.056171 8.397234 5.783953 155 1 0 25.599254 8.051160 6.629440 156 1 0 26.517507 9.297351 5.841838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333792 0.0149022 0.0134912 Leave Link 202 at Tue Apr 1 18:34:18 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18755.9091934433 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 18:34:18 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75202 LenP2D= 218488. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1308 1296 1296 1301 1308 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 18:34:21 2025, MaxMem= 4026531840 cpu: 60.3 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 18:34:21 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.001758 -0.005586 -0.003828 Rot= 1.000000 0.000019 0.000067 -0.000067 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98983938143 Leave Link 401 at Tue Apr 1 18:34:32 2025, MaxMem= 4026531840 cpu: 183.7 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87960860822 DIIS: error= 8.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87960860822 IErMin= 1 ErrMin= 8.04D-04 ErrMax= 8.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-04 BMatP= 6.72D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.829 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=3.38D-03 OVMax= 5.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-05 CP: 1.00D+00 E= -5072.88086969461 Delta-E= -0.001261086389 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88086969461 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 6.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.572D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.571D-01 0.106D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.10D-06 MaxDP=7.45D-04 DE=-1.26D-03 OVMax= 1.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.69D-06 CP: 1.00D+00 1.07D+00 E= -5072.88087251863 Delta-E= -0.000002824017 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88087251863 IErMin= 3 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: -0.469D-01 0.642D+00 0.405D+00 Coeff-En: 0.000D+00 0.441D+00 0.559D+00 Coeff: -0.207D-01 0.530D+00 0.491D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=8.24D-04 DE=-2.82D-06 OVMax= 1.18D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 1.09D+00 3.76D-01 E= -5072.88088341407 Delta-E= -0.000010895448 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88088341407 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-06 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.230D-01 0.271D+00 0.369D+00 0.384D+00 Coeff-En: 0.000D+00 0.000D+00 0.322D+00 0.678D+00 Coeff: -0.229D-01 0.270D+00 0.369D+00 0.384D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=3.98D-04 DE=-1.09D-05 OVMax= 7.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.09D+00 5.55D-01 4.88D-01 E= -5072.88088896423 Delta-E= -0.000005550159 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88088896423 IErMin= 5 ErrMin= 6.88D-05 ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 9.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.145D+00 0.269D+00 0.347D+00 0.253D+00 Coeff: -0.134D-01 0.145D+00 0.269D+00 0.347D+00 0.253D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.74D-04 DE=-5.55D-06 OVMax= 4.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.27D-07 CP: 1.00D+00 1.09D+00 5.65D-01 5.61D-01 4.34D-01 E= -5072.88089050508 Delta-E= -0.000001540848 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88089050508 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.280D-01 0.965D-01 0.156D+00 0.208D+00 0.515D+00 Coeff: -0.328D-02 0.280D-01 0.965D-01 0.156D+00 0.208D+00 0.515D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=8.16D-05 DE=-1.54D-06 OVMax= 1.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.09D+00 5.77D-01 5.95D-01 5.06D-01 CP: 7.44D-01 E= -5072.88089065536 Delta-E= -0.000000150281 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88089065536 IErMin= 7 ErrMin= 3.89D-06 ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.979D-02 0.888D-02 0.313D-01 0.855D-01 0.335D+00 Coeff-Com: 0.549D+00 Coeff: 0.424D-03-0.979D-02 0.888D-02 0.313D-01 0.855D-01 0.335D+00 Coeff: 0.549D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=5.15D-05 DE=-1.50D-07 OVMax= 1.27D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.09D+00 5.82D-01 6.05D-01 5.65D-01 CP: 9.08D-01 9.46D-01 E= -5072.88089069993 Delta-E= -0.000000044569 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88089069993 IErMin= 8 ErrMin= 2.50D-06 ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-03-0.125D-01-0.124D-01-0.783D-02 0.195D-01 0.138D+00 Coeff-Com: 0.385D+00 0.490D+00 Coeff: 0.924D-03-0.125D-01-0.124D-01-0.783D-02 0.195D-01 0.138D+00 Coeff: 0.385D+00 0.490D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=3.85D-05 DE=-4.46D-08 OVMax= 9.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.09D+00 5.82D-01 6.16D-01 5.84D-01 CP: 9.94D-01 1.26D+00 9.22D-01 E= -5072.88089072259 Delta-E= -0.000000022665 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88089072259 IErMin= 9 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 8.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-03-0.500D-02-0.143D-01-0.218D-01-0.274D-01-0.575D-01 Coeff-Com: 0.292D-01 0.375D+00 0.722D+00 Coeff: 0.517D-03-0.500D-02-0.143D-01-0.218D-01-0.274D-01-0.575D-01 Coeff: 0.292D-01 0.375D+00 0.722D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=5.32D-05 DE=-2.27D-08 OVMax= 1.28D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.36D-08 CP: 1.00D+00 1.09D+00 5.84D-01 6.24D-01 6.17D-01 CP: 1.11D+00 1.54D+00 1.47D+00 9.90D-01 E= -5072.88089073996 Delta-E= -0.000000017368 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88089073996 IErMin=10 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.467D-02-0.440D-02-0.153D-01-0.416D-01-0.162D+00 Coeff-Com: -0.265D+00-0.386D-03 0.716D+00 0.768D+00 Coeff: -0.186D-03 0.467D-02-0.440D-02-0.153D-01-0.416D-01-0.162D+00 Coeff: -0.265D+00-0.386D-03 0.716D+00 0.768D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=6.48D-05 DE=-1.74D-08 OVMax= 1.56D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.42D-08 CP: 1.00D+00 1.09D+00 5.87D-01 6.35D-01 6.52D-01 CP: 1.23D+00 1.94D+00 1.94D+00 1.75D+00 7.78D-01 E= -5072.88089075536 Delta-E= -0.000000015396 Rises=F Damp=F DIIS: error= 8.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88089075536 IErMin=11 ErrMin= 8.65D-07 ErrMax= 8.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03 0.629D-02 0.239D-02-0.375D-02-0.245D-01-0.116D+00 Coeff-Com: -0.243D+00-0.154D+00 0.318D+00 0.663D+00 0.551D+00 Coeff: -0.381D-03 0.629D-02 0.239D-02-0.375D-02-0.245D-01-0.116D+00 Coeff: -0.243D+00-0.154D+00 0.318D+00 0.663D+00 0.551D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=3.44D-05 DE=-1.54D-08 OVMax= 8.26D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.09D+00 5.88D-01 6.41D-01 6.70D-01 CP: 1.30D+00 2.14D+00 2.23D+00 2.00D+00 1.25D+00 CP: 6.97D-01 E= -5072.88089075784 Delta-E= -0.000000002477 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88089075784 IErMin=12 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-03 0.315D-02 0.270D-02 0.112D-02-0.703D-02-0.408D-01 Coeff-Com: -0.103D+00-0.101D+00 0.530D-01 0.270D+00 0.364D+00 0.558D+00 Coeff: -0.212D-03 0.315D-02 0.270D-02 0.112D-02-0.703D-02-0.408D-01 Coeff: -0.103D+00-0.101D+00 0.530D-01 0.270D+00 0.364D+00 0.558D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=9.47D-06 DE=-2.48D-09 OVMax= 2.30D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 5.89D-01 6.42D-01 6.75D-01 CP: 1.32D+00 2.19D+00 2.31D+00 2.10D+00 1.29D+00 CP: 9.04D-01 7.32D-01 E= -5072.88089075851 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88089075851 IErMin=13 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-04 0.702D-03 0.130D-02 0.163D-02 0.762D-03-0.150D-02 Coeff-Com: -0.151D-01-0.334D-01-0.363D-01 0.329D-01 0.122D+00 0.378D+00 Coeff-Com: 0.549D+00 Coeff: -0.581D-04 0.702D-03 0.130D-02 0.163D-02 0.762D-03-0.150D-02 Coeff: -0.151D-01-0.334D-01-0.363D-01 0.329D-01 0.122D+00 0.378D+00 Coeff: 0.549D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.85D-06 DE=-6.73D-10 OVMax= 7.08D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.65D-09 CP: 1.00D+00 1.09D+00 5.89D-01 6.42D-01 6.76D-01 CP: 1.32D+00 2.20D+00 2.33D+00 2.14D+00 1.33D+00 CP: 9.20D-01 9.08D-01 5.65D-01 E= -5072.88089075806 Delta-E= 0.000000000444 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88089075851 IErMin=14 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-05-0.175D-03 0.400D-03 0.101D-02 0.210D-02 0.782D-02 Coeff-Com: 0.110D-01-0.279D-02-0.392D-01-0.347D-01 0.121D-01 0.165D+00 Coeff-Com: 0.424D+00 0.454D+00 Coeff: 0.268D-05-0.175D-03 0.400D-03 0.101D-02 0.210D-02 0.782D-02 Coeff: 0.110D-01-0.279D-02-0.392D-01-0.347D-01 0.121D-01 0.165D+00 Coeff: 0.424D+00 0.454D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=7.65D-07 DE= 4.44D-10 OVMax= 2.63D-06 SCF Done: E(RB3LYP) = -5072.88089076 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0158 KE= 4.994049374924D+03 PE=-4.949561995039D+04 EE= 2.067278049127D+04 Leave Link 502 at Tue Apr 1 18:39:59 2025, MaxMem= 4026531840 cpu: 5887.5 elap: 327.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 18:40:00 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75202 LenP2D= 218488. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 18:40:00 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 18:40:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 18:41:18 2025, MaxMem= 4026531840 cpu: 1393.4 elap: 77.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04348039D+01 6.50549335D-01-1.31553257D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000090755 -0.000073961 -0.000278531 2 1 -0.000157353 0.000021682 -0.000032735 3 6 -0.000159962 0.000337459 -0.000103402 4 1 0.000007564 0.000036575 -0.000040023 5 6 0.000115785 -0.000138986 -0.000028500 6 1 -0.000030700 -0.000031768 0.000054607 7 1 0.000022907 0.000029581 0.000005620 8 6 -0.000025694 0.000220340 0.000092192 9 1 0.000068367 0.000011830 -0.000039953 10 1 -0.000036087 0.000003995 -0.000006083 11 16 -0.000070043 0.000030000 0.000104062 12 6 -0.000009174 -0.000038453 -0.000045030 13 1 0.000006019 -0.000012779 0.000018179 14 1 0.000012276 -0.000014004 -0.000000290 15 1 -0.000003418 0.000009055 -0.000011985 16 6 -0.000023927 -0.000199809 0.000512904 17 8 -0.000001897 0.000057007 -0.000212963 18 7 0.000153494 0.000162990 -0.000022749 19 1 -0.000085089 -0.000032561 -0.000029530 20 6 0.000008673 -0.000190237 0.000033988 21 1 -0.000046408 -0.000013609 -0.000027714 22 6 -0.000031493 0.000020152 -0.000004597 23 1 -0.000005520 0.000029057 0.000025058 24 1 0.000026271 0.000000554 -0.000002050 25 16 0.000111039 -0.000025979 -0.000029247 26 6 -0.000319638 0.000067025 0.000161595 27 8 0.000139436 0.000002315 -0.000141468 28 7 0.000035689 -0.000275098 -0.000228886 29 1 0.000023642 0.000063849 0.000013168 30 6 0.000072897 0.000016306 -0.000086174 31 1 -0.000034025 0.000039284 0.000026381 32 6 -0.000006147 0.000031784 0.000074615 33 1 0.000031589 0.000006670 -0.000031943 34 1 0.000005751 0.000024147 -0.000000626 35 16 -0.000003144 -0.000022379 -0.000034729 36 6 -0.000208661 -0.000336671 0.000074215 37 8 0.000051487 0.000120092 0.000011314 38 7 0.000021850 0.000056958 -0.000065209 39 1 -0.000016624 -0.000012295 0.000067459 40 6 0.000005285 0.000058301 -0.000019332 41 1 -0.000013002 0.000010855 -0.000006128 42 6 -0.000025191 -0.000007212 0.000024500 43 1 0.000007669 -0.000016475 -0.000005942 44 1 0.000019078 0.000008960 0.000004618 45 6 0.000086824 -0.000071286 0.000038314 46 7 -0.000019626 0.000112968 -0.000042926 47 1 -0.000005636 -0.000013644 0.000017927 48 6 -0.000032934 -0.000075327 0.000007154 49 1 0.000010739 0.000002758 0.000001807 50 7 -0.000032914 0.000076046 -0.000109363 51 6 -0.000035299 -0.000020426 0.000056877 52 1 0.000007153 0.000009283 0.000011083 53 6 0.000307694 -0.000249591 -0.000224898 54 8 -0.000160427 0.000079014 0.000068888 55 26 0.000119127 -0.000107339 0.000067781 56 6 0.000018811 0.000040939 0.000027959 57 6 0.000051878 0.000031274 0.000124660 58 6 0.000025205 0.000033597 -0.000048074 59 6 0.000036526 -0.000068447 -0.000022680 60 7 -0.000118763 0.000024579 -0.000228493 61 6 0.000044166 -0.000210159 -0.000228888 62 6 -0.000093775 0.000165776 0.000647327 63 6 0.000294683 0.000414243 -0.000244885 64 6 0.000112129 0.000080224 0.000207763 65 6 -0.001210912 0.000251253 -0.000472992 66 6 0.000040829 -0.000026894 -0.000169430 67 6 -0.000022719 -0.000082462 0.000058568 68 6 -0.000663740 -0.000133228 0.000323754 69 8 0.000077747 -0.000104040 -0.000223441 70 8 0.000524384 0.000031148 -0.000005214 71 7 -0.000053274 0.000100417 -0.000070172 72 6 -0.000037376 -0.000083660 -0.000014998 73 6 0.000057663 0.000083453 -0.000034419 74 6 -0.000023089 -0.000039187 0.000005267 75 6 0.000057523 -0.000123629 0.000087535 76 6 0.000001470 -0.000019678 -0.000013210 77 6 -0.000137416 0.000024273 -0.000067267 78 6 -0.000024668 -0.000003274 0.000068123 79 7 -0.000050712 0.000015504 -0.000067070 80 6 0.000013332 0.000085627 0.000132546 81 6 0.000027347 0.000000729 -0.000042014 82 6 -0.000026597 -0.000024987 0.000033756 83 6 -0.000021939 -0.000004451 -0.000026509 84 6 0.000031543 -0.000022377 -0.000043887 85 6 0.000044135 -0.000001576 0.000000630 86 6 0.000005570 0.000011417 0.000012603 87 7 0.000123430 -0.000090996 -0.000121500 88 6 -0.000122558 -0.000017972 0.000166338 89 6 0.000009153 -0.000005180 -0.000010882 90 6 -0.000018685 -0.000014018 -0.000010881 91 6 -0.000053218 0.000096897 -0.000049695 92 6 0.000015861 0.000017000 0.000007314 93 6 -0.000006268 -0.000046465 -0.000058436 94 6 -0.000063602 0.000191745 -0.000174045 95 6 0.000430772 -0.000366562 0.000318850 96 8 -0.000168804 0.000013263 -0.000218563 97 8 -0.000327254 0.000134036 0.000027612 98 1 0.000001383 -0.000002143 -0.000007430 99 1 0.000000282 0.000004568 0.000003578 100 1 -0.000004220 0.000013745 0.000004566 101 1 -0.000012784 -0.000002313 -0.000006810 102 1 -0.000001855 -0.000002217 0.000018556 103 1 -0.000022365 0.000011882 0.000026740 104 1 -0.000019279 0.000006033 -0.000002487 105 1 -0.000011448 0.000015786 0.000002084 106 1 0.000017644 -0.000012281 -0.000004039 107 1 0.000454434 -0.000464804 0.000278787 108 1 0.000547368 -0.000072009 0.000089960 109 1 0.000252726 -0.000024862 -0.000070325 110 1 0.000078880 -0.000018261 0.000019369 111 1 0.000019514 0.000065324 0.000051254 112 1 0.000000545 0.000005412 -0.000002565 113 1 0.000005179 0.000000674 -0.000001147 114 1 -0.000005151 0.000003867 -0.000004159 115 1 -0.000008745 0.000004711 0.000007059 116 1 0.000013206 -0.000005174 0.000001098 117 1 0.000003769 -0.000004562 -0.000006485 118 1 0.000035141 0.000017543 -0.000043890 119 1 0.000024988 -0.000005685 -0.000026357 120 1 0.000029806 -0.000008159 0.000040290 121 1 -0.000029813 -0.000020407 -0.000012068 122 1 -0.000066533 0.000006489 -0.000062559 123 1 -0.000038284 -0.000042344 0.000044925 124 1 -0.000010453 -0.000004682 -0.000010066 125 1 -0.000008625 0.000007907 -0.000012708 126 1 -0.000079614 0.000097881 0.000029731 127 1 0.000021017 0.000017344 -0.000052643 128 1 0.000003212 0.000015660 -0.000013628 129 1 0.000012704 0.000009850 0.000016768 130 6 -0.000038213 -0.000128387 0.000355681 131 8 -0.000005145 -0.000081562 -0.000109723 132 6 -0.000110417 0.000118052 0.000364047 133 1 0.000006419 0.000041175 -0.000105153 134 1 0.000034340 -0.000061672 -0.000090050 135 1 0.000066564 0.000010709 -0.000138507 136 7 0.000017579 0.000062909 -0.000081586 137 1 0.000096534 -0.000070064 -0.000049750 138 1 -0.000039660 -0.000021797 -0.000012919 139 6 0.000079596 -0.000034400 -0.000081732 140 8 -0.000127753 0.000032574 0.000082012 141 6 0.000141176 -0.000067431 -0.000008026 142 1 -0.000039777 0.000019012 -0.000004078 143 1 -0.000047834 0.000018036 -0.000011932 144 1 -0.000034206 0.000024759 0.000064800 145 7 0.000245642 -0.000065115 -0.000066345 146 1 -0.000012362 0.000028858 0.000036452 147 1 -0.000005089 -0.000006590 0.000027332 148 6 -0.000247633 0.000528650 0.000785001 149 8 -0.000024859 -0.000197607 -0.000239972 150 6 0.000102962 0.000269731 -0.000112859 151 1 -0.000044881 -0.000036003 -0.000104384 152 1 -0.000004092 -0.000105338 0.000003017 153 1 0.000087321 -0.000139630 -0.000050032 154 7 -0.000099894 0.000160651 0.000110583 155 1 0.000001577 -0.000016075 -0.000056719 156 1 0.000031662 -0.000033368 -0.000044822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210912 RMS 0.000139914 Leave Link 716 at Tue Apr 1 18:41:18 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725347 RMS 0.000092260 Search for a local minimum. Step number 51 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92260D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 46 48 49 50 51 DE= -3.19D-05 DEPred=-3.37D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 6.2294D-01 4.0049D-01 Trust test= 9.48D-01 RLast= 1.33D-01 DXMaxT set to 4.00D-01 ITU= 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 ITU= -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00068 0.00085 0.00228 0.00240 Eigenvalues --- 0.00259 0.00265 0.00268 0.00298 0.00319 Eigenvalues --- 0.00334 0.00339 0.00367 0.00393 0.00458 Eigenvalues --- 0.00514 0.00530 0.00542 0.00624 0.00653 Eigenvalues --- 0.00697 0.00714 0.00760 0.00772 0.00782 Eigenvalues --- 0.00803 0.00899 0.00942 0.01001 0.01020 Eigenvalues --- 0.01065 0.01087 0.01145 0.01219 0.01229 Eigenvalues --- 0.01299 0.01349 0.01368 0.01372 0.01392 Eigenvalues --- 0.01403 0.01433 0.01464 0.01470 0.01510 Eigenvalues --- 0.01530 0.01535 0.01560 0.01586 0.01596 Eigenvalues --- 0.01624 0.01644 0.01686 0.01694 0.01722 Eigenvalues --- 0.01786 0.01855 0.01865 0.01877 0.01927 Eigenvalues --- 0.01943 0.01956 0.01971 0.01983 0.02008 Eigenvalues --- 0.02026 0.02038 0.02058 0.02069 0.02098 Eigenvalues --- 0.02133 0.02146 0.02149 0.02184 0.02202 Eigenvalues --- 0.02237 0.02253 0.02260 0.02281 0.02344 Eigenvalues --- 0.02373 0.02426 0.02474 0.02496 0.02648 Eigenvalues --- 0.02844 0.02922 0.02945 0.03104 0.03276 Eigenvalues --- 0.03373 0.03471 0.03560 0.03612 0.03708 Eigenvalues --- 0.03945 0.03987 0.04211 0.04291 0.04328 Eigenvalues --- 0.04466 0.04581 0.04650 0.04671 0.04737 Eigenvalues --- 0.04760 0.04888 0.04918 0.05011 0.05066 Eigenvalues --- 0.05124 0.05152 0.05186 0.05348 0.05354 Eigenvalues --- 0.05363 0.05407 0.05455 0.05536 0.05637 Eigenvalues --- 0.05669 0.05673 0.05684 0.05711 0.05830 Eigenvalues --- 0.05836 0.06017 0.06096 0.06194 0.06407 Eigenvalues --- 0.06458 0.06613 0.06723 0.06841 0.06879 Eigenvalues --- 0.06982 0.07001 0.07013 0.07040 0.07059 Eigenvalues --- 0.07069 0.07076 0.07175 0.07185 0.07187 Eigenvalues --- 0.07208 0.07255 0.07369 0.07436 0.07465 Eigenvalues --- 0.07523 0.07552 0.07672 0.08014 0.08133 Eigenvalues --- 0.08516 0.08820 0.09001 0.09155 0.09625 Eigenvalues --- 0.09660 0.09740 0.09780 0.09863 0.09990 Eigenvalues --- 0.10251 0.10948 0.11235 0.11564 0.11657 Eigenvalues --- 0.11877 0.12236 0.12602 0.12963 0.13146 Eigenvalues --- 0.13237 0.13357 0.13477 0.13552 0.13596 Eigenvalues --- 0.13699 0.14179 0.14380 0.14704 0.15251 Eigenvalues --- 0.15394 0.15578 0.15730 0.15836 0.15890 Eigenvalues --- 0.15897 0.15936 0.15965 0.15980 0.15988 Eigenvalues --- 0.15992 0.15993 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16002 0.16003 Eigenvalues --- 0.16005 0.16011 0.16013 0.16015 0.16027 Eigenvalues --- 0.16037 0.16047 0.16059 0.16067 0.16112 Eigenvalues --- 0.16146 0.16191 0.16210 0.16357 0.16384 Eigenvalues --- 0.16472 0.16604 0.17066 0.17461 0.17565 Eigenvalues --- 0.17861 0.18066 0.18331 0.18539 0.18887 Eigenvalues --- 0.19040 0.19247 0.19384 0.19542 0.19938 Eigenvalues --- 0.19978 0.20077 0.20462 0.20828 0.21166 Eigenvalues --- 0.21445 0.21885 0.22264 0.22446 0.22605 Eigenvalues --- 0.22642 0.22784 0.22871 0.23000 0.23063 Eigenvalues --- 0.23468 0.23545 0.23605 0.23645 0.23721 Eigenvalues --- 0.23805 0.23856 0.23936 0.24216 0.24299 Eigenvalues --- 0.24319 0.24388 0.24654 0.24695 0.24761 Eigenvalues --- 0.24819 0.24848 0.24884 0.24915 0.24928 Eigenvalues --- 0.24943 0.24959 0.24969 0.24975 0.24983 Eigenvalues --- 0.24989 0.24996 0.25016 0.25041 0.25090 Eigenvalues --- 0.25134 0.25281 0.25342 0.25491 0.26007 Eigenvalues --- 0.26191 0.26758 0.26941 0.27326 0.27373 Eigenvalues --- 0.27976 0.27984 0.28179 0.28233 0.28439 Eigenvalues --- 0.28462 0.28645 0.28683 0.28722 0.29376 Eigenvalues --- 0.29553 0.29881 0.30124 0.30501 0.30570 Eigenvalues --- 0.30732 0.31276 0.31487 0.31660 0.31807 Eigenvalues --- 0.32039 0.32296 0.32423 0.32454 0.32517 Eigenvalues --- 0.32589 0.32809 0.33087 0.33494 0.33743 Eigenvalues --- 0.33865 0.33879 0.33893 0.33926 0.33929 Eigenvalues --- 0.33948 0.33959 0.33964 0.33973 0.33977 Eigenvalues --- 0.33988 0.34032 0.34047 0.34129 0.34135 Eigenvalues --- 0.34171 0.34173 0.34209 0.34224 0.34236 Eigenvalues --- 0.34242 0.34266 0.34269 0.34278 0.34314 Eigenvalues --- 0.34331 0.34336 0.34340 0.34348 0.34365 Eigenvalues --- 0.34372 0.34374 0.34405 0.34415 0.34420 Eigenvalues --- 0.34424 0.34430 0.34438 0.34449 0.34458 Eigenvalues --- 0.34492 0.34521 0.34530 0.34547 0.34574 Eigenvalues --- 0.34608 0.34618 0.34647 0.34671 0.34701 Eigenvalues --- 0.34734 0.34758 0.34821 0.34888 0.35012 Eigenvalues --- 0.35370 0.35542 0.35587 0.35617 0.35668 Eigenvalues --- 0.36113 0.36178 0.36320 0.36339 0.36957 Eigenvalues --- 0.37390 0.37555 0.37664 0.37846 0.38605 Eigenvalues --- 0.38997 0.39356 0.39657 0.40435 0.41144 Eigenvalues --- 0.41764 0.41801 0.42184 0.43358 0.43788 Eigenvalues --- 0.44304 0.44675 0.44874 0.45214 0.45347 Eigenvalues --- 0.45450 0.45506 0.45942 0.45964 0.46035 Eigenvalues --- 0.46050 0.46079 0.46320 0.46957 0.47722 Eigenvalues --- 0.48356 0.48543 0.48695 0.48920 0.49046 Eigenvalues --- 0.49358 0.50057 0.50259 0.51286 0.51328 Eigenvalues --- 0.52101 0.52558 0.52687 0.53071 0.53568 Eigenvalues --- 0.54518 0.54878 0.58523 0.59045 0.67233 Eigenvalues --- 0.70844 0.73403 0.77453 0.82589 0.83086 Eigenvalues --- 0.84916 0.88329 0.89770 0.91010 0.91184 Eigenvalues --- 0.91530 0.92238 0.93085 1.40347 1.58323 Eigenvalues --- 5.35478 26.44923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 RFO step: Lambda=-5.83206462D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= -3.19D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5793934729D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.70D-04 Info= 0 Equed=N FErr= 8.90D-14 BErr= 1.08D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.25635 0.25602 -0.14899 -0.36339 Iteration 1 RMS(Cart)= 0.01307075 RMS(Int)= 0.00006160 Iteration 2 RMS(Cart)= 0.00009720 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001246 ITry= 1 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98476 -0.00008 0.00027 -0.00003 0.00024 1.98499 R2 2.74269 0.00007 -0.00051 0.00058 0.00007 2.74276 R3 2.58388 0.00029 -0.00025 0.00037 0.00012 2.58400 R4 2.07005 -0.00002 -0.00019 0.00009 -0.00011 2.06994 R5 2.91647 0.00005 0.00001 0.00012 0.00013 2.91660 R6 2.91920 -0.00006 0.00001 -0.00005 -0.00004 2.91916 R7 2.07479 -0.00003 0.00004 -0.00004 0.00000 2.07479 R8 2.06975 0.00001 0.00009 0.00010 0.00019 2.06994 R9 2.89159 0.00013 -0.00001 -0.00002 -0.00002 2.89157 R10 2.06203 0.00001 0.00006 0.00005 0.00011 2.06214 R11 2.06580 -0.00001 -0.00019 0.00002 -0.00017 2.06563 R12 3.48754 -0.00014 0.00011 -0.00057 -0.00046 3.48708 R13 3.44884 -0.00002 0.00008 -0.00007 0.00000 3.44885 R14 4.72003 0.00011 0.00282 0.00037 0.00319 4.72322 R15 2.06575 -0.00000 0.00001 0.00001 0.00001 2.06577 R16 2.06344 -0.00001 0.00001 -0.00000 0.00001 2.06346 R17 2.06676 0.00001 -0.00005 0.00002 -0.00004 2.06673 R18 2.32126 0.00002 -0.00008 0.00005 -0.00003 2.32124 R19 2.57507 0.00007 -0.00017 0.00015 -0.00002 2.57505 R20 1.91869 0.00005 -0.00007 0.00014 0.00007 1.91876 R21 2.76410 0.00011 -0.00033 0.00041 0.00008 2.76418 R22 2.59999 0.00001 0.00008 -0.00007 0.00001 2.59999 R23 2.06875 0.00003 -0.00007 0.00006 -0.00001 2.06873 R24 2.91588 -0.00003 0.00008 0.00002 0.00010 2.91597 R25 2.90665 0.00004 0.00004 -0.00011 -0.00007 2.90658 R26 2.06960 -0.00002 0.00008 -0.00001 0.00007 2.06967 R27 2.06725 -0.00001 0.00004 -0.00002 0.00003 2.06728 R28 3.46300 0.00005 -0.00019 -0.00011 -0.00030 3.46270 R29 3.59413 0.00010 -0.00011 0.00049 0.00038 3.59451 R30 2.33280 -0.00016 0.00007 -0.00025 -0.00018 2.33263 R31 2.54635 0.00021 -0.00018 0.00043 0.00025 2.54660 R32 1.91224 -0.00003 -0.00002 -0.00002 -0.00004 1.91220 R33 2.74308 0.00005 0.00006 0.00005 0.00011 2.74319 R34 2.58443 0.00017 -0.00017 0.00007 -0.00009 2.58434 R35 2.07076 0.00003 -0.00005 -0.00000 -0.00005 2.07071 R36 2.91039 -0.00006 0.00001 -0.00001 -0.00000 2.91038 R37 2.90932 0.00006 -0.00001 0.00004 0.00003 2.90936 R38 2.06798 0.00002 -0.00008 0.00007 -0.00002 2.06797 R39 2.06556 -0.00001 0.00001 -0.00002 -0.00001 2.06555 R40 3.48111 -0.00005 0.00007 -0.00018 -0.00011 3.48100 R41 3.57621 -0.00001 0.00049 -0.00020 0.00030 3.57650 R42 2.33800 0.00001 -0.00013 0.00008 -0.00005 2.33795 R43 2.56041 0.00012 0.00010 0.00009 0.00019 2.56060 R44 1.93197 -0.00004 0.00002 0.00001 0.00003 1.93200 R45 2.75798 0.00015 -0.00014 0.00028 0.00014 2.75812 R46 2.06820 -0.00002 -0.00008 -0.00002 -0.00010 2.06809 R47 2.91318 -0.00005 0.00001 -0.00004 -0.00003 2.91315 R48 2.92046 0.00002 -0.00042 0.00012 -0.00029 2.92017 R49 2.06202 -0.00001 -0.00000 0.00001 0.00001 2.06204 R50 2.07556 0.00001 -0.00002 0.00005 0.00004 2.07560 R51 2.82730 -0.00003 -0.00003 0.00000 -0.00003 2.82727 R52 2.62435 -0.00006 0.00004 -0.00008 -0.00004 2.62431 R53 2.59434 -0.00002 -0.00008 0.00006 -0.00002 2.59431 R54 1.90668 0.00000 0.00001 -0.00001 -0.00001 1.90668 R55 2.57157 0.00006 -0.00006 0.00015 0.00009 2.57166 R56 2.04006 -0.00000 0.00001 0.00000 0.00001 2.04007 R57 2.49401 0.00002 0.00002 -0.00002 0.00000 2.49401 R58 2.60635 -0.00005 0.00003 -0.00013 -0.00009 2.60626 R59 3.85156 -0.00006 -0.00003 -0.00025 -0.00028 3.85128 R60 2.03883 0.00000 -0.00001 0.00001 -0.00001 2.03882 R61 2.33212 -0.00005 -0.00006 -0.00004 -0.00010 2.33202 R62 2.56815 -0.00000 0.00036 -0.00007 0.00028 2.56843 R63 3.81804 0.00013 -0.00035 0.00045 0.00009 3.81813 R64 3.86016 -0.00004 0.00013 0.00008 0.00020 3.86036 R65 3.85076 0.00004 -0.00052 0.00038 -0.00014 3.85062 R66 3.81136 0.00000 0.00018 0.00004 0.00022 3.81158 R67 2.63853 -0.00009 -0.00034 0.00026 -0.00008 2.63845 R68 2.63404 -0.00008 0.00026 -0.00029 -0.00003 2.63402 R69 2.06163 -0.00002 -0.00006 -0.00002 -0.00008 2.06155 R70 2.62080 0.00010 0.00032 -0.00049 -0.00017 2.62063 R71 2.64529 0.00002 -0.00010 0.00028 0.00018 2.64547 R72 2.04955 -0.00006 -0.00010 -0.00001 -0.00010 2.04945 R73 2.64060 0.00000 0.00010 -0.00027 -0.00018 2.64042 R74 2.63667 -0.00000 -0.00023 0.00035 0.00012 2.63679 R75 2.05086 0.00001 -0.00002 0.00005 0.00002 2.05088 R76 2.64425 0.00005 0.00003 -0.00011 -0.00007 2.64417 R77 2.62349 -0.00004 -0.00006 0.00009 0.00004 2.62353 R78 2.05012 -0.00001 -0.00000 0.00001 0.00001 2.05013 R79 2.58944 0.00007 0.00017 -0.00033 -0.00017 2.58927 R80 2.59812 0.00001 -0.00005 0.00019 0.00014 2.59826 R81 2.76977 -0.00039 0.00106 -0.00104 0.00002 2.76979 R82 2.58457 0.00033 -0.00092 0.00075 -0.00017 2.58441 R83 2.84175 0.00032 -0.00045 0.00052 0.00007 2.84182 R84 2.76049 0.00033 0.00049 0.00019 0.00068 2.76117 R85 2.83740 0.00027 -0.00063 0.00081 0.00018 2.83758 R86 2.07217 0.00021 -0.00030 0.00045 0.00015 2.07232 R87 2.07345 -0.00035 0.00071 -0.00096 -0.00025 2.07321 R88 2.07962 0.00026 -0.00046 0.00075 0.00029 2.07991 R89 2.92433 0.00015 -0.00017 0.00017 0.00000 2.92433 R90 2.06865 0.00002 0.00004 0.00010 0.00014 2.06879 R91 2.07222 0.00003 -0.00008 0.00006 -0.00002 2.07220 R92 2.93466 -0.00005 -0.00004 0.00029 0.00024 2.93491 R93 2.07601 -0.00002 0.00002 -0.00011 -0.00009 2.07592 R94 2.06845 -0.00003 0.00006 -0.00015 -0.00008 2.06837 R95 2.36529 0.00025 -0.00029 0.00031 0.00002 2.36531 R96 2.41665 -0.00051 0.00065 -0.00052 0.00014 2.41679 R97 2.58938 0.00001 0.00008 -0.00015 -0.00007 2.58931 R98 2.59076 -0.00014 -0.00001 0.00011 0.00010 2.59086 R99 2.73163 0.00012 -0.00017 0.00006 -0.00010 2.73152 R100 2.60963 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0.00010 3.10438 D387 -1.09418 0.00000 0.00013 -0.00007 0.00006 -1.09412 D388 0.98712 0.00001 0.00008 0.00001 0.00009 0.98721 D389 0.04455 -0.00003 0.00135 -0.00113 0.00021 0.04476 D390 -3.09016 -0.00003 0.00102 -0.00009 0.00093 -3.08923 D391 -3.13894 -0.00002 -0.00036 -0.00033 -0.00069 -3.13963 D392 0.00954 -0.00002 -0.00069 0.00071 0.00003 0.00957 D393 -0.08230 0.00009 -0.00149 0.00117 -0.00032 -0.08262 D394 3.08267 0.00007 -0.00100 0.00019 -0.00081 3.08186 D395 3.10175 0.00009 0.00024 0.00035 0.00059 3.10234 D396 -0.01647 0.00006 0.00073 -0.00063 0.00011 -0.01636 D397 -3.13357 -0.00003 0.00006 0.00049 0.00055 -3.13302 D398 0.01909 -0.00001 0.00055 -0.00019 0.00035 0.01944 D399 0.00122 -0.00003 0.00038 -0.00054 -0.00016 0.00106 D400 -3.12930 -0.00001 0.00087 -0.00122 -0.00035 -3.12966 D401 -0.01072 0.00006 0.00008 0.00014 0.00021 -0.01051 D402 3.12955 0.00008 0.00061 -0.00015 0.00045 3.13000 D403 3.11922 0.00004 -0.00044 0.00085 0.00042 3.11963 D404 -0.02370 0.00005 0.00009 0.00056 0.00066 -0.02305 D405 -1.00214 -0.00001 -0.00092 0.00057 -0.00035 -1.00249 D406 1.09272 -0.00002 -0.00090 0.00050 -0.00040 1.09232 D407 -3.10271 -0.00001 -0.00094 0.00063 -0.00031 -3.10303 D408 2.15301 0.00001 -0.00032 -0.00027 -0.00059 2.15242 D409 -2.03532 0.00001 -0.00030 -0.00034 -0.00064 -2.03596 D410 0.05244 0.00001 -0.00034 -0.00021 -0.00055 0.05188 D411 -3.10102 -0.00011 -0.00002 -0.00066 -0.00069 -3.10171 D412 0.01745 -0.00008 -0.00051 0.00030 -0.00021 0.01724 D413 0.04183 -0.00012 -0.00053 -0.00038 -0.00091 0.04091 D414 -3.12288 -0.00009 -0.00101 0.00058 -0.00044 -3.12332 D415 1.91929 -0.00011 -0.00030 -0.00024 -0.00054 1.91875 D416 -2.29769 -0.00005 -0.00043 0.00035 -0.00008 -2.29777 D417 -0.25257 -0.00000 -0.00046 0.00017 -0.00029 -0.25287 D418 -1.22386 -0.00009 0.00033 -0.00059 -0.00026 -1.22412 D419 0.84234 -0.00003 0.00020 0.00001 0.00020 0.84255 D420 2.88746 0.00001 0.00016 -0.00017 -0.00001 2.88745 D421 1.95257 0.00003 -0.00449 -0.00084 -0.00533 1.94724 D422 -2.21019 0.00003 -0.00424 -0.00168 -0.00592 -2.21612 D423 -0.17487 -0.00001 -0.00408 -0.00189 -0.00596 -0.18084 D424 -0.15799 -0.00000 -0.00420 -0.00166 -0.00586 -0.16385 D425 1.96243 -0.00001 -0.00395 -0.00251 -0.00645 1.95598 D426 -2.28543 -0.00005 -0.00378 -0.00271 -0.00650 -2.29192 D427 -2.17663 -0.00002 -0.00433 -0.00131 -0.00564 -2.18227 D428 -0.05621 -0.00002 -0.00408 -0.00216 -0.00624 -0.06244 D429 1.97912 -0.00007 -0.00391 -0.00236 -0.00628 1.97284 D430 3.04741 0.00019 0.00263 0.00118 0.00380 3.05122 D431 -0.10107 -0.00013 0.00441 -0.00062 0.00378 -0.09728 D432 0.89680 0.00019 0.00241 0.00218 0.00459 0.90139 D433 -2.25169 -0.00013 0.00419 0.00038 0.00457 -2.24711 D434 -1.07480 0.00016 0.00265 0.00164 0.00430 -1.07050 D435 2.05990 -0.00016 0.00443 -0.00016 0.00428 2.06418 D436 -2.47754 0.00003 -0.00520 -0.00422 -0.00942 -2.48696 D437 -0.35918 -0.00002 -0.00484 -0.00514 -0.00998 -0.36915 D438 1.74133 -0.00008 -0.00442 -0.00628 -0.01069 1.73064 D439 0.64145 0.00003 -0.00241 -0.00500 -0.00741 0.63404 D440 2.75981 -0.00002 -0.00205 -0.00592 -0.00797 2.75184 D441 -1.42287 -0.00009 -0.00162 -0.00706 -0.00868 -1.43155 D442 -2.64971 -0.00005 0.00466 0.00477 0.00943 -2.64028 D443 -0.52390 0.00001 0.00414 0.00563 0.00977 -0.51413 D444 1.57426 0.00002 0.00428 0.00571 0.00999 1.58424 D445 0.48669 -0.00000 0.00402 0.00430 0.00832 0.49501 D446 2.61251 0.00006 0.00350 0.00516 0.00865 2.62116 D447 -1.57252 0.00007 0.00363 0.00524 0.00887 -1.56365 D448 -1.66618 0.00019 0.02523 0.00930 0.03452 -1.63166 D449 0.44059 0.00013 0.02548 0.00819 0.03367 0.47426 D450 2.55484 0.00017 0.02465 0.00905 0.03370 2.58855 D451 1.46014 -0.00007 0.02848 0.00173 0.03021 1.49035 D452 -2.71627 -0.00013 0.02874 0.00062 0.02936 -2.68692 D453 -0.60202 -0.00008 0.02791 0.00148 0.02939 -0.57263 Item Value Threshold Converged? Maximum Force 0.000725 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.105187 0.010000 NO RMS Displacement 0.013073 0.006667 NO Predicted change in Energy=-2.738417D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 18:41:19 2025, MaxMem= 4026531840 cpu: 7.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.751220 -1.712229 2.542570 2 1 0 16.387493 -2.060482 1.782804 3 6 0 15.033974 -0.467368 2.336518 4 1 0 15.014334 0.107912 3.268448 5 6 0 15.696395 0.347908 1.205764 6 1 0 15.846926 -0.325093 0.351447 7 1 0 15.001698 1.134301 0.891435 8 6 0 17.072463 0.930857 1.534367 9 1 0 17.701620 0.173085 2.004199 10 1 0 17.575162 1.247667 0.616895 11 16 0 17.108159 2.362830 2.697661 12 6 0 16.139234 3.579437 1.742747 13 1 0 15.089402 3.278672 1.693907 14 1 0 16.222780 4.531224 2.271369 15 1 0 16.551493 3.695358 0.736414 16 6 0 13.549876 -0.665096 1.956239 17 8 0 12.718063 0.230532 2.077770 18 7 0 21.628319 10.740366 -0.064521 19 1 0 21.434682 10.648644 -1.057018 20 6 0 21.287473 9.554587 0.721203 21 1 0 20.300400 9.667490 1.180948 22 6 0 21.304961 8.313211 -0.195166 23 1 0 22.306080 8.188164 -0.621353 24 1 0 21.078855 7.418253 0.391919 25 16 0 20.120914 8.377219 -1.592149 26 6 0 22.258264 9.294968 1.885638 27 8 0 21.836158 8.726399 2.896694 28 7 0 21.204352 9.344162 6.090695 29 1 0 20.239799 9.256181 5.797734 30 6 0 21.703248 8.353107 7.026724 31 1 0 21.940220 8.832022 7.983386 32 6 0 20.670487 7.229669 7.234622 33 1 0 20.502278 6.694244 6.295172 34 1 0 21.069488 6.524622 7.968412 35 16 0 19.044297 7.890656 7.793017 36 6 0 23.030582 7.722244 6.567963 37 8 0 23.873132 7.364985 7.400500 38 7 0 23.175978 7.533778 5.234024 39 1 0 22.548143 7.997732 4.573862 40 6 0 24.411781 6.973986 4.695825 41 1 0 24.771751 6.249407 5.432771 42 6 0 24.198080 6.287470 3.332198 43 1 0 23.889590 7.039986 2.604713 44 1 0 25.176545 5.924169 2.990124 45 6 0 23.196425 5.176136 3.327036 46 7 0 23.504808 3.856829 3.631807 47 1 0 24.413353 3.495209 3.880397 48 6 0 22.371744 3.113324 3.508037 49 1 0 22.322630 2.048127 3.676540 50 7 0 21.357569 3.878045 3.149636 51 6 0 21.855192 5.159158 3.034585 52 1 0 21.218661 5.986562 2.762087 53 6 0 25.436861 8.126157 4.597748 54 8 0 25.657193 8.750688 3.556450 55 26 0 19.450034 3.220443 2.862671 56 6 0 20.388287 0.005236 3.609049 57 6 0 20.089557 2.629946 -0.434406 58 6 0 18.517949 6.445832 2.108922 59 6 0 18.850611 3.811119 6.162327 60 7 0 20.120147 1.638380 1.799511 61 6 0 20.368281 0.372790 2.262236 62 6 0 20.622164 -0.554377 1.155794 63 6 0 20.587194 0.201015 0.016271 64 6 0 20.270592 1.564662 0.434817 65 6 0 20.774914 -0.265701 -1.398542 66 6 0 20.714963 -2.048876 1.294905 67 6 0 19.319799 -2.697567 1.460550 68 6 0 18.435376 -2.681630 0.183984 69 8 0 19.000644 -2.842769 -0.921087 70 8 0 17.176643 -2.553119 0.370237 71 7 0 19.319022 4.338302 1.157878 72 6 0 19.652897 3.918030 -0.102818 73 6 0 19.470386 4.981246 -1.064907 74 6 0 19.011649 6.072920 -0.354265 75 6 0 18.931899 5.648154 1.039033 76 6 0 19.745081 4.859315 -2.537106 77 6 0 18.643088 7.433300 -0.855161 78 6 0 17.549843 7.452823 -1.933107 79 7 0 18.753647 4.809998 3.930574 80 6 0 18.443521 6.058976 3.447483 81 6 0 18.057099 6.943291 4.527235 82 6 0 18.133946 6.196613 5.684065 83 6 0 18.586429 4.868432 5.284741 84 6 0 17.700076 8.392078 4.347658 85 6 0 17.851856 6.594155 7.100834 86 6 0 16.436114 7.135352 7.350299 87 7 0 19.599476 2.127067 4.551014 88 6 0 19.328211 2.552163 5.824182 89 6 0 19.619674 1.500175 6.792028 90 6 0 20.075994 0.424372 6.081878 91 6 0 20.042038 0.835769 4.673557 92 6 0 19.421228 1.627549 8.273332 93 6 0 20.530335 -0.916521 6.580519 94 6 0 19.588307 -2.104908 6.251157 95 6 0 20.173420 -3.137600 5.218043 96 8 0 19.455973 -4.146720 5.031421 97 8 0 21.284024 -2.845479 4.685211 98 1 0 19.984408 2.472037 8.696399 99 1 0 18.364439 1.787521 8.529751 100 1 0 19.747152 0.720357 8.790906 101 1 0 18.438356 8.901946 3.713593 102 1 0 16.721464 8.522793 3.863156 103 1 0 17.667576 8.920148 5.304756 104 1 0 20.625424 4.234378 -2.725455 105 1 0 18.906175 4.394066 -3.074937 106 1 0 19.935116 5.836232 -2.990817 107 1 0 20.352748 -1.271973 -1.507084 108 1 0 20.257893 0.388018 -2.111951 109 1 0 21.837231 -0.285821 -1.685751 110 1 0 19.336793 -2.660877 7.163258 111 1 0 18.630175 -1.748373 5.853159 112 1 0 16.232088 8.035852 6.764555 113 1 0 15.707166 6.370519 7.060946 114 1 0 16.286130 7.371838 8.410742 115 1 0 17.850935 6.898997 -2.826555 116 1 0 16.648217 6.976852 -1.532570 117 1 0 17.299851 8.479358 -2.227758 118 1 0 19.467255 -3.743096 1.763683 119 1 0 18.787972 -2.228244 2.294157 120 1 0 21.491320 -1.177424 6.117116 121 1 0 20.693661 -0.846754 7.664215 122 1 0 21.180083 -2.474344 0.399844 123 1 0 21.319046 -2.323006 2.168051 124 1 0 18.677126 3.981464 7.219616 125 1 0 18.229968 7.469265 1.891011 126 1 0 20.273819 2.432343 -1.484733 127 1 0 20.696487 -1.011524 3.856691 128 1 0 17.984894 5.725342 7.747486 129 1 0 18.302420 8.053589 -0.023015 130 6 0 15.566462 -2.442949 3.683481 131 8 0 14.798445 -2.086569 4.581862 132 6 0 16.359588 -3.738934 3.742461 133 1 0 15.738313 -4.501846 4.224014 134 1 0 16.659060 -4.073410 2.744512 135 1 0 17.277188 -3.637035 4.340483 136 7 0 13.264262 -1.870901 1.389407 137 1 0 13.958708 -2.604647 1.421223 138 1 0 12.298953 -2.096694 1.203370 139 6 0 21.482361 12.000448 0.468277 140 8 0 21.349879 12.199863 1.668024 141 6 0 21.506544 13.134453 -0.548506 142 1 0 21.892091 14.034171 -0.064697 143 1 0 22.116119 12.898242 -1.427085 144 1 0 20.484175 13.340991 -0.888003 145 7 0 23.551764 9.606515 1.671549 146 1 0 24.269413 9.375771 2.363550 147 1 0 23.806183 10.128485 0.846067 148 6 0 21.870471 10.521988 5.892542 149 8 0 22.991070 10.714124 6.360727 150 6 0 21.145173 11.549020 5.041954 151 1 0 21.446192 11.459559 3.993253 152 1 0 20.056288 11.441096 5.088949 153 1 0 21.425424 12.546622 5.389908 154 7 0 26.060151 8.398679 5.774416 155 1 0 25.605266 8.053036 6.621123 156 1 0 26.520439 9.299444 5.830490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333865 0.0149009 0.0134886 Leave Link 202 at Tue Apr 1 18:41:19 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18755.5282349398 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 18:41:19 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75207 LenP2D= 218494. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1284 1290 1297 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 18:41:22 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 18:41:22 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000152 0.001117 -0.004413 Rot= 1.000000 0.000039 0.000063 0.000039 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98989575219 Leave Link 401 at Tue Apr 1 18:41:33 2025, MaxMem= 4026531840 cpu: 188.6 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87983470119 DIIS: error= 6.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87983470119 IErMin= 1 ErrMin= 6.07D-04 ErrMax= 6.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 5.93D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.829 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=3.11D-03 OVMax= 3.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.04D-05 CP: 1.00D+00 E= -5072.88090573195 Delta-E= -0.001071030758 Rises=F Damp=F DIIS: error= 9.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88090573195 IErMin= 2 ErrMin= 9.45D-05 ErrMax= 9.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-06 BMatP= 5.93D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-01 0.106D+01 Coeff: -0.638D-01 0.106D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=6.50D-04 DE=-1.07D-03 OVMax= 9.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 1.08D+00 E= -5072.88091002942 Delta-E= -0.000004297464 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88091002942 IErMin= 2 ErrMin= 9.45D-05 ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 8.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.636D+00 0.409D+00 Coeff: -0.454D-01 0.636D+00 0.409D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=6.26D-04 DE=-4.30D-06 OVMax= 1.22D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.09D+00 4.78D-01 E= -5072.88091770812 Delta-E= -0.000007678704 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88091770812 IErMin= 4 ErrMin= 6.35D-05 ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 8.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.303D+00 0.321D+00 0.400D+00 Coeff: -0.235D-01 0.303D+00 0.321D+00 0.400D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=4.12D-04 DE=-7.68D-06 OVMax= 8.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.09D+00 5.79D-01 5.02D-01 E= -5072.88091908920 Delta-E= -0.000001381082 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88091908920 IErMin= 5 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 3.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.138D+00 0.210D+00 0.382D+00 0.281D+00 Coeff: -0.116D-01 0.138D+00 0.210D+00 0.382D+00 0.281D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.36D-07 MaxDP=2.15D-04 DE=-1.38D-06 OVMax= 3.82D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.68D-07 CP: 1.00D+00 1.09D+00 5.91D-01 5.77D-01 4.33D-01 E= -5072.88092040651 Delta-E= -0.000001317305 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88092040651 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.354D-01 0.821D-01 0.189D+00 0.209D+00 0.488D+00 Coeff: -0.338D-02 0.354D-01 0.821D-01 0.189D+00 0.209D+00 0.488D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=5.81D-05 DE=-1.32D-06 OVMax= 2.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.09D+00 5.89D-01 6.51D-01 4.72D-01 CP: 5.64D-01 E= -5072.88092048005 Delta-E= -0.000000073542 Rises=F Damp=F DIIS: error= 6.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88092048005 IErMin= 7 ErrMin= 6.72D-06 ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.464D-02 0.160D-01 0.625D-01 0.104D+00 0.408D+00 Coeff-Com: 0.413D+00 Coeff: 0.107D-04-0.464D-02 0.160D-01 0.625D-01 0.104D+00 0.408D+00 Coeff: 0.413D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=3.46D-05 DE=-7.35D-08 OVMax= 1.46D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.09D+00 6.03D-01 6.34D-01 5.19D-01 CP: 7.77D-01 5.84D-01 E= -5072.88092054312 Delta-E= -0.000000063075 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88092054312 IErMin= 8 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-03-0.114D-01-0.842D-02-0.141D-02 0.214D-01 0.167D+00 Coeff-Com: 0.276D+00 0.556D+00 Coeff: 0.773D-03-0.114D-01-0.842D-02-0.141D-02 0.214D-01 0.167D+00 Coeff: 0.276D+00 0.556D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.90D-05 DE=-6.31D-08 OVMax= 7.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.37D-08 CP: 1.00D+00 1.09D+00 6.03D-01 6.47D-01 5.33D-01 CP: 8.28D-01 8.04D-01 1.05D+00 E= -5072.88092055529 Delta-E= -0.000000012169 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88092055529 IErMin= 9 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 5.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.459D-02-0.891D-02-0.184D-01-0.192D-01-0.279D-01 Coeff-Com: 0.239D-01 0.278D+00 0.777D+00 Coeff: 0.394D-03-0.459D-02-0.891D-02-0.184D-01-0.192D-01-0.279D-01 Coeff: 0.239D-01 0.278D+00 0.777D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.36D-05 DE=-1.22D-08 OVMax= 7.63D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 1.09D+00 6.04D-01 6.53D-01 5.50D-01 CP: 8.91D-01 9.28D-01 1.48D+00 1.15D+00 E= -5072.88092056206 Delta-E= -0.000000006770 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88092056206 IErMin=10 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.277D-02-0.315D-02-0.164D-01-0.314D-01-0.129D+00 Coeff-Com: -0.148D+00-0.798D-01 0.738D+00 0.667D+00 Coeff: -0.102D-03 0.277D-02-0.315D-02-0.164D-01-0.314D-01-0.129D+00 Coeff: -0.148D+00-0.798D-01 0.738D+00 0.667D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=3.56D-05 DE=-6.77D-09 OVMax= 7.87D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.42D-08 CP: 1.00D+00 1.09D+00 6.06D-01 6.57D-01 5.63D-01 CP: 9.56D-01 1.08D+00 1.85D+00 1.82D+00 7.40D-01 E= -5072.88092056678 Delta-E= -0.000000004715 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88092056678 IErMin=11 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03 0.441D-02 0.143D-02-0.538D-02-0.175D-01-0.968D-01 Coeff-Com: -0.134D+00-0.189D+00 0.275D+00 0.560D+00 0.602D+00 Coeff: -0.258D-03 0.441D-02 0.143D-02-0.538D-02-0.175D-01-0.968D-01 Coeff: -0.134D+00-0.189D+00 0.275D+00 0.560D+00 0.602D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=2.28D-05 DE=-4.71D-09 OVMax= 4.75D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.09D+00 6.07D-01 6.62D-01 5.73D-01 CP: 9.87D-01 1.16D+00 2.10D+00 2.12D+00 1.20D+00 CP: 6.92D-01 E= -5072.88092056987 Delta-E= -0.000000003096 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88092056987 IErMin=12 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.275D-02 0.205D-02 0.408D-03-0.509D-02-0.413D-01 Coeff-Com: -0.660D-01-0.127D+00 0.200D-01 0.259D+00 0.469D+00 0.487D+00 Coeff: -0.176D-03 0.275D-02 0.205D-02 0.408D-03-0.509D-02-0.413D-01 Coeff: -0.660D-01-0.127D+00 0.200D-01 0.259D+00 0.469D+00 0.487D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=8.74D-06 DE=-3.10D-09 OVMax= 1.54D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.67D-09 CP: 1.00D+00 1.09D+00 6.07D-01 6.62D-01 5.75D-01 CP: 9.98D-01 1.19D+00 2.19D+00 2.25D+00 1.25D+00 CP: 9.86D-01 6.55D-01 E= -5072.88092056972 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88092056987 IErMin=13 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-04 0.713D-03 0.106D-02 0.179D-02 0.115D-02-0.269D-02 Coeff-Com: -0.972D-02-0.376D-01-0.615D-01 0.287D-01 0.164D+00 0.341D+00 Coeff-Com: 0.573D+00 Coeff: -0.537D-04 0.713D-03 0.106D-02 0.179D-02 0.115D-02-0.269D-02 Coeff: -0.972D-02-0.376D-01-0.615D-01 0.287D-01 0.164D+00 0.341D+00 Coeff: 0.573D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=4.13D-06 DE= 1.53D-10 OVMax= 5.27D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.01D-09 CP: 1.00D+00 1.09D+00 6.07D-01 6.63D-01 5.76D-01 CP: 1.00D+00 1.20D+00 2.22D+00 2.30D+00 1.30D+00 CP: 1.03D+00 8.72D-01 7.66D-01 E= -5072.88092056950 Delta-E= 0.000000000226 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -5072.88092056987 IErMin=14 ErrMin= 5.82D-08 ErrMax= 5.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-05-0.178D-03 0.238D-03 0.112D-02 0.196D-02 0.792D-02 Coeff-Com: 0.894D-02 0.464D-02-0.462D-01-0.421D-01-0.348D-03 0.116D+00 Coeff-Com: 0.393D+00 0.555D+00 Coeff: 0.526D-05-0.178D-03 0.238D-03 0.112D-02 0.196D-02 0.792D-02 Coeff: 0.894D-02 0.464D-02-0.462D-01-0.421D-01-0.348D-03 0.116D+00 Coeff: 0.393D+00 0.555D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=1.97D-06 DE= 2.26D-10 OVMax= 2.53D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.72D-09 CP: 1.00D+00 1.09D+00 6.07D-01 6.63D-01 5.77D-01 CP: 1.00D+00 1.20D+00 2.23D+00 2.31D+00 1.33D+00 CP: 1.06D+00 9.10D-01 1.01D+00 9.22D-01 E= -5072.88092056873 Delta-E= 0.000000000768 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -5072.88092056987 IErMin=15 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 6.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.243D-03-0.381D-04 0.382D-03 0.104D-02 0.552D-02 Coeff-Com: 0.738D-02 0.972D-02-0.182D-01-0.319D-01-0.298D-01 0.120D-01 Coeff-Com: 0.148D+00 0.356D+00 0.540D+00 Coeff: 0.129D-04-0.243D-03-0.381D-04 0.382D-03 0.104D-02 0.552D-02 Coeff: 0.738D-02 0.972D-02-0.182D-01-0.319D-01-0.298D-01 0.120D-01 Coeff: 0.148D+00 0.356D+00 0.540D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.33D-09 MaxDP=1.01D-06 DE= 7.68D-10 OVMax= 1.32D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.35D-09 CP: 1.00D+00 1.09D+00 6.07D-01 6.63D-01 5.77D-01 CP: 1.00D+00 1.20D+00 2.23D+00 2.32D+00 1.33D+00 CP: 1.08D+00 9.48D-01 1.07D+00 1.18D+00 1.12D+00 E= -5072.88092056890 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 2.72D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -5072.88092056987 IErMin=16 ErrMin= 2.72D-08 ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-05-0.376D-04-0.155D-03-0.417D-03-0.495D-03-0.126D-02 Coeff-Com: -0.777D-03 0.305D-02 0.154D-01 0.559D-02-0.170D-01-0.584D-01 Coeff-Com: -0.140D+00-0.113D+00 0.311D+00 0.997D+00 Coeff: 0.449D-05-0.376D-04-0.155D-03-0.417D-03-0.495D-03-0.126D-02 Coeff: -0.777D-03 0.305D-02 0.154D-01 0.559D-02-0.170D-01-0.584D-01 Coeff: -0.140D+00-0.113D+00 0.311D+00 0.997D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.55D-06 DE=-1.71D-10 OVMax= 1.97D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 8.07D-10 CP: 1.00D+00 1.09D+00 6.07D-01 6.63D-01 5.77D-01 CP: 1.00D+00 1.20D+00 2.23D+00 2.32D+00 1.34D+00 CP: 1.09D+00 9.90D-01 1.21D+00 1.52D+00 1.78D+00 CP: 1.45D+00 E= -5072.88092056932 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=12 EnMin= -5072.88092056987 IErMin=17 ErrMin= 1.56D-08 ErrMax= 1.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 5.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-05 0.943D-04-0.913D-04-0.466D-03-0.866D-03-0.354D-02 Coeff-Com: -0.411D-02-0.268D-02 0.194D-01 0.195D-01 0.289D-02-0.457D-01 Coeff-Com: -0.168D+00-0.251D+00-0.475D-01 0.678D+00 0.805D+00 Coeff: -0.323D-05 0.943D-04-0.913D-04-0.466D-03-0.866D-03-0.354D-02 Coeff: -0.411D-02-0.268D-02 0.194D-01 0.195D-01 0.289D-02-0.457D-01 Coeff: -0.168D+00-0.251D+00-0.475D-01 0.678D+00 0.805D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=1.17D-06 DE=-4.22D-10 OVMax= 1.49D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 4.72D-10 CP: 1.00D+00 1.09D+00 6.07D-01 6.63D-01 5.77D-01 CP: 1.00D+00 1.20D+00 2.23D+00 2.33D+00 1.34D+00 CP: 1.10D+00 1.02D+00 1.30D+00 1.79D+00 2.29D+00 CP: 2.08D+00 1.05D+00 E= -5072.88092057013 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 7.58D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88092057013 IErMin=18 ErrMin= 7.58D-09 ErrMax= 7.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-14 BMatP= 2.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-05 0.732D-04-0.140D-04-0.174D-03-0.430D-03-0.195D-02 Coeff-Com: -0.249D-02-0.280D-02 0.800D-02 0.111D-01 0.766D-02-0.116D-01 Coeff-Com: -0.671D-01-0.133D+00-0.134D+00 0.132D+00 0.546D+00 0.648D+00 Coeff: -0.341D-05 0.732D-04-0.140D-04-0.174D-03-0.430D-03-0.195D-02 Coeff: -0.249D-02-0.280D-02 0.800D-02 0.111D-01 0.766D-02-0.116D-01 Coeff: -0.671D-01-0.133D+00-0.134D+00 0.132D+00 0.546D+00 0.648D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.08D-09 MaxDP=4.96D-07 DE=-8.04D-10 OVMax= 6.32D-07 SCF Done: E(RB3LYP) = -5072.88092057 A.U. after 18 cycles NFock= 18 Conv=0.11D-08 -V/T= 2.0158 KE= 4.994047063644D+03 PE=-4.949483806823D+04 EE= 2.067238184908D+04 Leave Link 502 at Tue Apr 1 18:48:14 2025, MaxMem= 4026531840 cpu: 7203.9 elap: 401.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 18:48:14 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75207 LenP2D= 218494. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 18:48:15 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 18:48:15 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 18:49:34 2025, MaxMem= 4026531840 cpu: 1416.2 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.04054234D+01 6.83918322D-01-1.31763883D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000137263 -0.000033989 -0.000365226 2 1 -0.000131211 0.000093177 0.000087972 3 6 -0.000144222 0.000295787 0.000048046 4 1 0.000040387 0.000009729 -0.000042647 5 6 0.000031730 -0.000147114 -0.000017161 6 1 -0.000004767 -0.000012813 0.000035022 7 1 0.000034332 -0.000001859 0.000004222 8 6 0.000034657 0.000112177 0.000123975 9 1 0.000044656 -0.000000140 -0.000077168 10 1 0.000008704 0.000024033 -0.000031353 11 16 -0.000067785 0.000076270 0.000118733 12 6 -0.000009739 -0.000029516 -0.000026300 13 1 0.000007654 -0.000003244 0.000021918 14 1 -0.000001655 -0.000011323 -0.000008480 15 1 0.000004287 0.000002971 -0.000015305 16 6 -0.000018643 -0.000169396 0.000056138 17 8 -0.000019088 0.000043447 -0.000049453 18 7 0.000100008 0.000141251 -0.000015526 19 1 -0.000116562 -0.000044540 -0.000044852 20 6 -0.000047308 0.000071092 0.000084877 21 1 -0.000047490 -0.000039369 -0.000017776 22 6 -0.000004284 -0.000047150 0.000019903 23 1 -0.000049724 0.000013901 -0.000013896 24 1 0.000002347 0.000004591 0.000025605 25 16 0.000097043 0.000024774 -0.000036267 26 6 -0.000164258 -0.000485978 -0.000168548 27 8 0.000044603 0.000191466 0.000069739 28 7 0.000000609 -0.000299938 -0.000205714 29 1 -0.000016467 0.000094988 0.000042107 30 6 -0.000064243 -0.000051937 0.000017002 31 1 -0.000017159 -0.000021074 0.000024849 32 6 -0.000028441 0.000090927 0.000023559 33 1 0.000014979 -0.000012975 -0.000020511 34 1 0.000017403 0.000025018 0.000019702 35 16 -0.000044226 -0.000063233 -0.000033619 36 6 0.000017094 -0.000002711 0.000059485 37 8 -0.000009332 -0.000003772 -0.000053550 38 7 0.000004441 -0.000020139 0.000046455 39 1 0.000007446 -0.000011850 0.000037386 40 6 -0.000123698 0.000069009 -0.000076517 41 1 0.000004942 0.000006353 0.000008038 42 6 -0.000021035 -0.000007053 0.000014403 43 1 0.000003942 -0.000005861 -0.000007179 44 1 0.000015739 0.000005727 0.000020651 45 6 0.000090613 -0.000065865 0.000007309 46 7 -0.000045721 0.000089720 -0.000035365 47 1 -0.000003941 -0.000011165 0.000026047 48 6 0.000005184 -0.000067251 -0.000006110 49 1 0.000017912 0.000005536 -0.000001896 50 7 -0.000047184 0.000045861 -0.000064583 51 6 -0.000042436 0.000002822 0.000016200 52 1 0.000013764 0.000012301 0.000009321 53 6 0.000423825 -0.000277485 0.000057870 54 8 -0.000116066 0.000135854 0.000018830 55 26 0.000154484 -0.000102469 0.000075637 56 6 -0.000004022 0.000089999 0.000007308 57 6 0.000006908 0.000078515 0.000124055 58 6 -0.000005548 0.000046861 0.000058522 59 6 0.000037233 -0.000081250 0.000002263 60 7 -0.000153869 0.000095572 -0.000292721 61 6 -0.000078210 -0.000222884 -0.000218811 62 6 -0.000068537 0.000027797 0.000514176 63 6 0.000125033 0.000708367 -0.000282597 64 6 0.000246896 -0.000143399 0.000254869 65 6 -0.000869455 -0.000092377 -0.000250424 66 6 0.000072756 -0.000004302 -0.000113163 67 6 -0.000059705 -0.000059924 -0.000012934 68 6 -0.000561468 -0.000224737 0.000347970 69 8 0.000084735 0.000048892 -0.000189029 70 8 0.000413856 0.000041099 0.000014371 71 7 -0.000023016 0.000143897 -0.000019410 72 6 -0.000044439 -0.000136093 -0.000000337 73 6 0.000064347 0.000107065 -0.000064994 74 6 -0.000015072 -0.000083268 -0.000021403 75 6 0.000009895 -0.000194728 0.000020662 76 6 -0.000015067 -0.000011168 -0.000002915 77 6 -0.000046461 0.000090182 -0.000046429 78 6 0.000001800 -0.000022903 0.000057645 79 7 -0.000073702 -0.000015528 -0.000017102 80 6 -0.000007672 0.000056291 0.000032976 81 6 0.000032433 0.000028757 0.000025966 82 6 -0.000046758 0.000024150 -0.000000261 83 6 0.000019602 0.000004637 -0.000063965 84 6 0.000036133 -0.000019012 -0.000024053 85 6 0.000072992 0.000032079 0.000006820 86 6 -0.000003117 0.000013561 0.000011323 87 7 0.000115498 -0.000139403 -0.000169821 88 6 -0.000098652 0.000027153 0.000191850 89 6 -0.000027401 -0.000010392 0.000021571 90 6 -0.000026059 -0.000035699 -0.000017900 91 6 -0.000016288 0.000124106 -0.000055938 92 6 0.000008046 0.000012134 0.000009715 93 6 0.000072442 -0.000005753 -0.000037711 94 6 -0.000085027 0.000152943 -0.000149944 95 6 0.000370297 -0.000426744 0.000231603 96 8 -0.000136648 0.000116092 -0.000147048 97 8 -0.000248427 0.000072006 0.000057028 98 1 0.000000598 -0.000005125 -0.000012614 99 1 0.000004471 0.000000012 -0.000000222 100 1 -0.000008153 0.000017667 0.000005919 101 1 -0.000003083 -0.000007611 0.000009125 102 1 -0.000001241 -0.000014612 0.000014171 103 1 -0.000008211 0.000009586 0.000005331 104 1 -0.000015146 0.000012400 -0.000003111 105 1 -0.000011169 0.000017680 0.000003459 106 1 0.000016494 -0.000004113 -0.000002508 107 1 0.000261375 -0.000203249 0.000181454 108 1 0.000388349 -0.000065313 0.000073928 109 1 0.000240311 0.000020453 -0.000081005 110 1 0.000064393 -0.000022995 -0.000000045 111 1 -0.000006698 0.000060677 0.000043720 112 1 -0.000004671 -0.000001930 0.000008225 113 1 0.000003334 0.000001208 0.000000011 114 1 -0.000002682 0.000001824 -0.000010305 115 1 -0.000008510 0.000004780 -0.000000526 116 1 0.000020922 -0.000001558 0.000007194 117 1 0.000002298 -0.000008750 -0.000009993 118 1 -0.000001210 -0.000001743 -0.000067813 119 1 0.000025661 0.000017169 -0.000011994 120 1 0.000007821 0.000022569 0.000022108 121 1 -0.000037319 -0.000006842 -0.000013781 122 1 -0.000062897 -0.000007436 0.000033760 123 1 -0.000021021 -0.000026473 0.000024666 124 1 -0.000012149 -0.000005771 -0.000013501 125 1 -0.000005449 -0.000001939 -0.000003283 126 1 -0.000059055 0.000060971 -0.000031146 127 1 0.000008137 -0.000037549 -0.000011430 128 1 -0.000000479 0.000008205 -0.000008075 129 1 0.000005472 0.000005652 0.000007560 130 6 0.000069858 -0.000045767 0.000291685 131 8 -0.000037832 -0.000081626 -0.000126796 132 6 -0.000163006 0.000002662 0.000280388 133 1 0.000015273 0.000058968 -0.000061382 134 1 0.000064015 -0.000032683 -0.000074118 135 1 0.000056830 -0.000028989 -0.000118499 136 7 0.000086598 0.000093876 0.000069933 137 1 0.000051943 -0.000096372 -0.000038748 138 1 -0.000039018 -0.000031457 -0.000011672 139 6 0.000284898 -0.000071636 -0.000138362 140 8 -0.000171560 0.000025025 0.000053481 141 6 0.000090209 -0.000099118 -0.000031372 142 1 -0.000030953 0.000022508 -0.000003109 143 1 -0.000038834 0.000037320 0.000000079 144 1 -0.000041469 0.000025661 0.000069489 145 7 0.000075113 0.000115064 -0.000080265 146 1 0.000037163 0.000026155 0.000044878 147 1 -0.000005577 0.000061818 0.000041401 148 6 -0.000074461 0.000357580 0.000301741 149 8 -0.000029555 -0.000126143 -0.000078298 150 6 0.000192133 0.000283046 -0.000011390 151 1 -0.000099996 -0.000073163 0.000013229 152 1 -0.000011705 -0.000099979 0.000018167 153 1 0.000012886 -0.000096418 -0.000051090 154 7 -0.000147646 0.000148601 -0.000036872 155 1 0.000017004 -0.000044515 -0.000023695 156 1 0.000007548 -0.000018428 -0.000035868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869455 RMS 0.000117565 Leave Link 716 at Tue Apr 1 18:49:34 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660152 RMS 0.000088306 Search for a local minimum. Step number 52 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88306D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 48 49 50 51 52 DE= -2.98D-05 DEPred=-2.74D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 6.7354D-01 3.5982D-01 Trust test= 1.09D+00 RLast= 1.20D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 ITU= 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00045 0.00068 0.00089 0.00227 0.00241 Eigenvalues --- 0.00259 0.00265 0.00268 0.00309 0.00319 Eigenvalues --- 0.00326 0.00340 0.00365 0.00393 0.00458 Eigenvalues --- 0.00515 0.00529 0.00544 0.00625 0.00653 Eigenvalues --- 0.00698 0.00729 0.00767 0.00771 0.00782 Eigenvalues --- 0.00824 0.00898 0.00942 0.01001 0.01025 Eigenvalues --- 0.01064 0.01122 0.01160 0.01228 0.01254 Eigenvalues --- 0.01299 0.01358 0.01371 0.01384 0.01403 Eigenvalues --- 0.01408 0.01440 0.01462 0.01497 0.01518 Eigenvalues --- 0.01530 0.01549 0.01565 0.01589 0.01608 Eigenvalues --- 0.01624 0.01644 0.01686 0.01719 0.01748 Eigenvalues --- 0.01832 0.01852 0.01876 0.01918 0.01928 Eigenvalues --- 0.01943 0.01956 0.01972 0.01983 0.02008 Eigenvalues --- 0.02026 0.02045 0.02062 0.02071 0.02103 Eigenvalues --- 0.02132 0.02145 0.02156 0.02180 0.02199 Eigenvalues --- 0.02232 0.02253 0.02269 0.02281 0.02354 Eigenvalues --- 0.02379 0.02421 0.02495 0.02545 0.02643 Eigenvalues --- 0.02839 0.02926 0.03012 0.03096 0.03253 Eigenvalues --- 0.03400 0.03436 0.03573 0.03655 0.03728 Eigenvalues --- 0.03949 0.04038 0.04209 0.04292 0.04348 Eigenvalues --- 0.04470 0.04589 0.04654 0.04676 0.04735 Eigenvalues --- 0.04767 0.04885 0.04924 0.05020 0.05071 Eigenvalues --- 0.05136 0.05156 0.05185 0.05348 0.05354 Eigenvalues --- 0.05363 0.05408 0.05464 0.05540 0.05647 Eigenvalues --- 0.05670 0.05673 0.05686 0.05721 0.05827 Eigenvalues --- 0.05835 0.06012 0.06096 0.06205 0.06410 Eigenvalues --- 0.06492 0.06620 0.06700 0.06845 0.06912 Eigenvalues --- 0.06951 0.07003 0.07013 0.07043 0.07057 Eigenvalues --- 0.07069 0.07076 0.07117 0.07182 0.07187 Eigenvalues --- 0.07203 0.07222 0.07327 0.07421 0.07456 Eigenvalues --- 0.07483 0.07527 0.07648 0.08020 0.08027 Eigenvalues --- 0.08617 0.08832 0.08994 0.09153 0.09614 Eigenvalues --- 0.09702 0.09769 0.09782 0.09861 0.10005 Eigenvalues --- 0.10394 0.10923 0.11230 0.11551 0.11659 Eigenvalues --- 0.11881 0.12228 0.12618 0.12994 0.13168 Eigenvalues --- 0.13253 0.13364 0.13467 0.13573 0.13594 Eigenvalues --- 0.13679 0.14199 0.14373 0.14706 0.15277 Eigenvalues --- 0.15422 0.15577 0.15794 0.15837 0.15895 Eigenvalues --- 0.15896 0.15937 0.15963 0.15980 0.15988 Eigenvalues --- 0.15992 0.15993 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16005 Eigenvalues --- 0.16009 0.16012 0.16014 0.16021 0.16025 Eigenvalues --- 0.16044 0.16048 0.16061 0.16087 0.16121 Eigenvalues --- 0.16137 0.16157 0.16212 0.16374 0.16384 Eigenvalues --- 0.16481 0.16664 0.17052 0.17510 0.17553 Eigenvalues --- 0.17887 0.18088 0.18413 0.18657 0.18881 Eigenvalues --- 0.19004 0.19265 0.19413 0.19550 0.19958 Eigenvalues --- 0.19974 0.20109 0.20488 0.20856 0.21154 Eigenvalues --- 0.21487 0.21943 0.22284 0.22481 0.22606 Eigenvalues --- 0.22672 0.22835 0.22889 0.23012 0.23027 Eigenvalues --- 0.23467 0.23546 0.23594 0.23677 0.23721 Eigenvalues --- 0.23788 0.23852 0.23953 0.24212 0.24283 Eigenvalues --- 0.24328 0.24404 0.24521 0.24690 0.24757 Eigenvalues --- 0.24822 0.24844 0.24882 0.24914 0.24931 Eigenvalues --- 0.24944 0.24958 0.24971 0.24976 0.24983 Eigenvalues --- 0.24993 0.25000 0.25018 0.25043 0.25102 Eigenvalues --- 0.25127 0.25290 0.25337 0.25510 0.25967 Eigenvalues --- 0.26066 0.26697 0.26942 0.27251 0.27349 Eigenvalues --- 0.27905 0.28039 0.28190 0.28209 0.28414 Eigenvalues --- 0.28515 0.28642 0.28690 0.28724 0.29344 Eigenvalues --- 0.29547 0.29871 0.30075 0.30419 0.30596 Eigenvalues --- 0.30734 0.31276 0.31495 0.31675 0.31794 Eigenvalues --- 0.32038 0.32330 0.32423 0.32459 0.32518 Eigenvalues --- 0.32602 0.32805 0.33214 0.33440 0.33736 Eigenvalues --- 0.33866 0.33881 0.33886 0.33894 0.33929 Eigenvalues --- 0.33946 0.33955 0.33963 0.33975 0.33976 Eigenvalues --- 0.33988 0.34025 0.34040 0.34091 0.34131 Eigenvalues --- 0.34151 0.34173 0.34186 0.34211 0.34225 Eigenvalues --- 0.34238 0.34249 0.34266 0.34276 0.34318 Eigenvalues --- 0.34325 0.34336 0.34344 0.34351 0.34363 Eigenvalues --- 0.34368 0.34373 0.34377 0.34411 0.34416 Eigenvalues --- 0.34422 0.34431 0.34439 0.34450 0.34456 Eigenvalues --- 0.34468 0.34518 0.34523 0.34547 0.34567 Eigenvalues --- 0.34607 0.34609 0.34651 0.34668 0.34675 Eigenvalues --- 0.34716 0.34739 0.34849 0.34892 0.35017 Eigenvalues --- 0.35236 0.35473 0.35578 0.35591 0.35654 Eigenvalues --- 0.36100 0.36159 0.36205 0.36326 0.36677 Eigenvalues --- 0.37323 0.37554 0.37608 0.37840 0.38690 Eigenvalues --- 0.38937 0.39356 0.39712 0.40542 0.41203 Eigenvalues --- 0.41782 0.41921 0.42251 0.43424 0.43771 Eigenvalues --- 0.44326 0.44689 0.44939 0.45217 0.45347 Eigenvalues --- 0.45449 0.45521 0.45943 0.45963 0.46023 Eigenvalues --- 0.46053 0.46104 0.46432 0.47015 0.47720 Eigenvalues --- 0.48402 0.48543 0.48689 0.48918 0.49053 Eigenvalues --- 0.49356 0.49971 0.50281 0.51327 0.51338 Eigenvalues --- 0.52107 0.52598 0.52842 0.53184 0.53578 Eigenvalues --- 0.54503 0.54863 0.58530 0.59327 0.67977 Eigenvalues --- 0.70844 0.74059 0.76881 0.82611 0.83169 Eigenvalues --- 0.85004 0.88268 0.89787 0.91013 0.91211 Eigenvalues --- 0.91526 0.92258 0.93092 1.40697 1.63278 Eigenvalues --- 5.45578 26.51092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 RFO step: Lambda=-5.38701808D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -2.98D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7624393495D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 9.70D-05 Info= 0 Equed=N FErr= 2.52D-13 BErr= 4.58D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.85729 -0.31149 -0.45411 -0.04930 -0.04239 Iteration 1 RMS(Cart)= 0.01566335 RMS(Int)= 0.00017137 Iteration 2 RMS(Cart)= 0.00020973 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001619 ITry= 1 IFail=0 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98499 -0.00017 0.00050 -0.00056 -0.00006 1.98493 R2 2.74276 0.00005 0.00006 -0.00006 -0.00000 2.74276 R3 2.58400 0.00023 0.00011 -0.00002 0.00010 2.58409 R4 2.06994 -0.00003 -0.00016 -0.00007 -0.00023 2.06971 R5 2.91660 -0.00007 0.00031 -0.00046 -0.00015 2.91645 R6 2.91916 -0.00005 0.00008 -0.00013 -0.00004 2.91912 R7 2.07479 -0.00002 0.00002 -0.00001 0.00001 2.07479 R8 2.06994 -0.00002 0.00028 -0.00008 0.00020 2.07013 R9 2.89157 0.00001 -0.00045 0.00044 -0.00001 2.89156 R10 2.06214 -0.00001 0.00017 -0.00007 0.00011 2.06225 R11 2.06563 0.00004 -0.00030 0.00017 -0.00013 2.06550 R12 3.48708 -0.00003 -0.00080 0.00024 -0.00056 3.48652 R13 3.44885 -0.00001 0.00007 -0.00007 0.00000 3.44885 R14 4.72322 -0.00008 0.00492 -0.00104 0.00387 4.72709 R15 2.06577 -0.00001 0.00002 -0.00003 -0.00001 2.06576 R16 2.06346 -0.00001 0.00003 -0.00003 -0.00000 2.06345 R17 2.06673 0.00002 -0.00008 0.00004 -0.00004 2.06669 R18 2.32124 0.00004 -0.00002 -0.00006 -0.00008 2.32116 R19 2.57505 0.00000 -0.00023 0.00019 -0.00004 2.57502 R20 1.91876 0.00007 0.00009 0.00006 0.00015 1.91891 R21 2.76418 0.00011 0.00003 0.00010 0.00013 2.76431 R22 2.59999 -0.00008 0.00001 -0.00008 -0.00007 2.59993 R23 2.06873 0.00003 -0.00002 0.00004 0.00002 2.06875 R24 2.91597 -0.00009 0.00016 -0.00007 0.00009 2.91606 R25 2.90658 -0.00006 -0.00010 -0.00000 -0.00011 2.90648 R26 2.06967 -0.00004 0.00011 -0.00007 0.00005 2.06972 R27 2.06728 0.00001 0.00007 -0.00002 0.00004 2.06732 R28 3.46270 -0.00013 -0.00058 -0.00002 -0.00060 3.46210 R29 3.59451 0.00005 0.00090 -0.00109 -0.00019 3.59432 R30 2.33263 -0.00005 -0.00015 0.00002 -0.00013 2.33250 R31 2.54660 0.00015 0.00029 0.00002 0.00031 2.54691 R32 1.91220 -0.00000 -0.00006 0.00003 -0.00003 1.91218 R33 2.74319 0.00002 0.00004 0.00024 0.00027 2.74346 R34 2.58434 0.00018 -0.00029 0.00039 0.00010 2.58444 R35 2.07071 0.00001 -0.00011 -0.00003 -0.00014 2.07057 R36 2.91038 -0.00009 0.00006 -0.00030 -0.00024 2.91015 R37 2.90936 0.00011 -0.00004 0.00034 0.00030 2.90966 R38 2.06797 0.00002 -0.00004 0.00002 -0.00002 2.06795 R39 2.06555 0.00000 -0.00001 0.00005 0.00004 2.06559 R40 3.48100 -0.00003 -0.00017 -0.00002 -0.00019 3.48081 R41 3.57650 -0.00006 0.00073 -0.00083 -0.00010 3.57640 R42 2.33795 -0.00004 -0.00007 -0.00016 -0.00022 2.33773 R43 2.56060 0.00005 0.00019 0.00017 0.00036 2.56096 R44 1.93200 -0.00003 0.00010 -0.00014 -0.00004 1.93196 R45 2.75812 0.00011 0.00015 0.00002 0.00017 2.75828 R46 2.06809 0.00000 -0.00016 0.00003 -0.00013 2.06796 R47 2.91315 0.00004 -0.00002 -0.00002 -0.00004 2.91311 R48 2.92017 0.00008 -0.00057 0.00042 -0.00015 2.92002 R49 2.06204 -0.00000 0.00004 -0.00006 -0.00003 2.06201 R50 2.07560 0.00001 0.00004 0.00001 0.00005 2.07565 R51 2.82727 0.00002 -0.00004 0.00003 -0.00001 2.82726 R52 2.62431 -0.00007 -0.00004 -0.00014 -0.00018 2.62413 R53 2.59431 0.00008 0.00001 0.00008 0.00009 2.59440 R54 1.90668 0.00001 -0.00001 0.00003 0.00001 1.90669 R55 2.57166 -0.00003 0.00009 -0.00010 -0.00002 2.57165 R56 2.04007 -0.00001 0.00002 -0.00003 -0.00001 2.04007 R57 2.49401 0.00002 -0.00002 0.00009 0.00007 2.49408 R58 2.60626 0.00006 -0.00007 0.00011 0.00005 2.60631 R59 3.85128 -0.00000 -0.00028 0.00005 -0.00023 3.85104 R60 2.03882 -0.00000 0.00001 -0.00001 -0.00000 2.03882 R61 2.33202 0.00003 -0.00013 0.00005 -0.00009 2.33193 R62 2.56843 -0.00012 0.00047 -0.00029 0.00018 2.56861 R63 3.81813 0.00005 0.00011 -0.00002 0.00008 3.81821 R64 3.86036 0.00002 0.00036 -0.00011 0.00024 3.86060 R65 3.85062 0.00002 -0.00039 0.00021 -0.00018 3.85044 R66 3.81158 0.00002 0.00035 -0.00032 0.00002 3.81160 R67 2.63845 -0.00007 -0.00007 -0.00030 -0.00037 2.63809 R68 2.63402 -0.00012 -0.00005 0.00018 0.00013 2.63415 R69 2.06155 0.00003 -0.00011 0.00005 -0.00006 2.06149 R70 2.62063 0.00003 -0.00039 0.00053 0.00014 2.62077 R71 2.64547 -0.00004 0.00029 -0.00038 -0.00009 2.64538 R72 2.04945 0.00001 -0.00013 0.00002 -0.00010 2.04935 R73 2.64042 0.00017 -0.00023 0.00033 0.00010 2.64052 R74 2.63679 0.00011 0.00023 -0.00037 -0.00013 2.63666 R75 2.05088 0.00000 0.00002 -0.00003 -0.00001 2.05087 R76 2.64417 0.00002 -0.00013 0.00019 0.00007 2.64425 R77 2.62353 -0.00010 0.00015 -0.00033 -0.00018 2.62335 R78 2.05013 -0.00001 0.00002 -0.00003 -0.00001 2.05012 R79 2.58927 0.00010 -0.00050 0.00072 0.00022 2.58950 R80 2.59826 -0.00011 0.00035 -0.00060 -0.00025 2.59801 R81 2.76979 -0.00041 0.00059 -0.00091 -0.00032 2.76948 R82 2.58441 0.00033 -0.00056 0.00064 0.00008 2.58449 R83 2.84182 0.00021 -0.00009 0.00040 0.00031 2.84213 R84 2.76117 0.00006 0.00084 -0.00000 0.00084 2.76201 R85 2.83758 0.00018 0.00005 0.00017 0.00023 2.83781 R86 2.07232 0.00007 0.00011 -0.00018 -0.00007 2.07225 R87 2.07321 -0.00027 0.00006 -0.00071 -0.00065 2.07256 R88 2.07991 0.00025 0.00008 0.00056 0.00064 2.08055 R89 2.92433 0.00017 0.00003 0.00031 0.00034 2.92467 R90 2.06879 -0.00005 0.00024 -0.00020 0.00004 2.06883 R91 2.07220 0.00001 -0.00008 0.00005 -0.00003 2.07217 R92 2.93491 -0.00011 0.00070 -0.00095 -0.00025 2.93466 R93 2.07592 -0.00002 -0.00010 -0.00006 -0.00016 2.07576 R94 2.06837 -0.00001 -0.00006 -0.00005 -0.00011 2.06826 R95 2.36531 0.00020 -0.00021 0.00035 0.00014 2.36546 R96 2.41679 -0.00040 0.00045 -0.00057 -0.00011 2.41668 R97 2.58931 0.00004 -0.00015 0.00024 0.00009 2.58940 R98 2.59086 -0.00003 0.00030 -0.00048 -0.00019 2.59067 R99 2.73152 -0.00000 -0.00044 0.00057 0.00013 2.73166 R100 2.60974 -0.00008 0.00017 -0.00025 -0.00007 2.60967 R101 2.83943 -0.00000 0.00009 -0.00008 0.00001 2.83944 R102 2.75671 0.00021 -0.00006 0.00013 0.00006 2.75677 R103 2.82662 0.00008 -0.00036 0.00044 0.00008 2.82671 R104 2.07098 -0.00002 -0.00002 -0.00006 -0.00008 2.07089 R105 2.07825 -0.00000 0.00002 -0.00002 0.00001 2.07826 R106 2.06693 0.00000 0.00003 -0.00000 0.00003 2.06695 R107 2.90153 -0.00005 0.00000 -0.00007 -0.00007 2.90147 R108 2.06429 0.00001 0.00001 0.00002 0.00003 2.06432 R109 2.06632 -0.00000 0.00003 0.00001 0.00004 2.06636 R110 2.07001 -0.00001 0.00004 -0.00005 -0.00001 2.07000 R111 2.07276 -0.00001 -0.00004 -0.00001 -0.00005 2.07271 R112 2.59760 0.00006 -0.00004 0.00015 0.00010 2.59771 R113 2.58080 -0.00004 0.00023 -0.00029 -0.00006 2.58074 R114 2.73665 0.00008 -0.00019 0.00024 0.00005 2.73670 R115 2.60597 0.00003 0.00018 -0.00026 -0.00008 2.60589 R116 2.84006 -0.00004 0.00010 -0.00015 -0.00005 2.84001 R117 2.75684 -0.00001 -0.00020 0.00025 0.00006 2.75690 R118 2.83134 0.00004 -0.00007 0.00010 0.00003 2.83137 R119 2.07617 -0.00001 -0.00010 -0.00003 -0.00013 2.07604 R120 2.07828 -0.00001 0.00004 -0.00002 0.00002 2.07830 R121 2.06660 0.00001 0.00004 -0.00006 -0.00002 2.06658 R122 2.90271 0.00001 -0.00010 0.00005 -0.00004 2.90267 R123 2.06205 -0.00001 -0.00002 0.00002 -0.00000 2.06205 R124 2.06631 -0.00001 -0.00001 0.00001 -0.00000 2.06631 R125 2.07014 -0.00000 0.00003 -0.00002 0.00001 2.07015 R126 2.07264 -0.00001 0.00003 -0.00004 -0.00001 2.07263 R127 2.58779 0.00012 -0.00054 0.00098 0.00044 2.58823 R128 2.58991 -0.00012 0.00034 -0.00076 -0.00042 2.58949 R129 2.75690 -0.00006 0.00006 -0.00025 -0.00019 2.75671 R130 2.58409 0.00001 0.00007 0.00000 0.00008 2.58417 R131 2.83451 0.00000 0.00006 -0.00005 0.00001 2.83452 R132 2.77331 0.00007 -0.00009 0.00020 0.00012 2.77342 R133 2.83652 0.00004 0.00036 -0.00021 0.00015 2.83667 R134 2.07811 -0.00001 0.00002 -0.00005 -0.00003 2.07808 R135 2.07710 -0.00000 0.00003 -0.00004 -0.00001 2.07709 R136 2.06759 -0.00001 0.00001 -0.00004 -0.00003 2.06756 R137 2.93252 0.00006 -0.00030 0.00011 -0.00019 2.93234 R138 2.07552 -0.00001 0.00005 -0.00011 -0.00006 2.07546 R139 2.07521 -0.00002 0.00006 -0.00007 -0.00001 2.07519 R140 2.97362 0.00006 -0.00026 0.00068 0.00043 2.97405 R141 2.07379 -0.00000 0.00014 0.00005 0.00019 2.07397 R142 2.07314 0.00001 -0.00009 -0.00006 -0.00014 2.07300 R143 2.36622 0.00001 -0.00004 -0.00006 -0.00010 2.36612 R144 2.39234 -0.00023 0.00021 -0.00045 -0.00024 2.39210 R145 2.33283 -0.00009 -0.00017 0.00000 -0.00017 2.33266 R146 2.87344 -0.00001 -0.00019 -0.00013 -0.00033 2.87312 R147 2.07002 -0.00008 -0.00013 -0.00012 -0.00025 2.06977 R148 2.06790 0.00010 0.00002 0.00030 0.00032 2.06822 R149 2.07870 -0.00002 -0.00010 -0.00007 -0.00017 2.07853 R150 1.91007 0.00010 -0.00004 0.00014 0.00010 1.91017 R151 1.90611 0.00005 -0.00027 0.00010 -0.00017 1.90594 R152 2.31189 0.00008 -0.00004 0.00015 0.00012 2.31201 R153 2.87859 -0.00003 0.00004 -0.00023 -0.00018 2.87841 R154 2.06336 0.00001 0.00005 0.00005 0.00011 2.06347 R155 2.06947 -0.00003 -0.00003 -0.00009 -0.00012 2.06935 R156 2.07281 0.00002 -0.00008 0.00003 -0.00004 2.07277 R157 1.93374 0.00005 -0.00008 0.00009 0.00001 1.93375 R158 1.90722 -0.00000 -0.00000 0.00001 0.00000 1.90723 R159 2.32356 -0.00008 -0.00000 -0.00005 -0.00005 2.32351 R160 2.86862 -0.00002 0.00019 -0.00011 0.00008 2.86870 R161 2.06870 -0.00003 0.00043 0.00007 0.00050 2.06920 R162 2.06968 0.00002 0.00022 0.00011 0.00034 2.07002 R163 2.06562 -0.00010 -0.00043 -0.00023 -0.00066 2.06496 R164 1.93021 -0.00001 -0.00008 -0.00006 -0.00015 1.93006 R165 1.91450 -0.00002 0.00002 -0.00002 0.00000 1.91450 A1 2.07260 -0.00008 0.00011 -0.00011 -0.00009 2.07252 A2 2.10386 0.00003 0.00020 -0.00050 -0.00038 2.10348 A3 2.10601 0.00004 -0.00068 0.00049 -0.00028 2.10573 A4 1.91615 0.00009 -0.00046 0.00110 0.00064 1.91679 A5 1.92301 -0.00015 0.00049 -0.00123 -0.00074 1.92227 A6 1.98224 -0.00015 -0.00030 -0.00116 -0.00146 1.98078 A7 1.93221 -0.00002 0.00089 0.00018 0.00107 1.93328 A8 1.83324 0.00004 0.00137 0.00076 0.00212 1.83536 A9 1.87507 0.00021 -0.00195 0.00045 -0.00150 1.87357 A10 1.88087 0.00000 -0.00058 -0.00019 -0.00077 1.88010 A11 1.89365 0.00005 -0.00023 0.00012 -0.00011 1.89354 A12 2.01516 -0.00009 0.00095 0.00038 0.00132 2.01648 A13 1.87940 -0.00000 -0.00043 -0.00009 -0.00051 1.87889 A14 1.85181 -0.00001 -0.00072 0.00027 -0.00045 1.85136 A15 1.93742 0.00006 0.00087 -0.00051 0.00036 1.93778 A16 1.92453 -0.00016 -0.00047 0.00034 -0.00013 1.92440 A17 1.92170 -0.00006 -0.00060 -0.00068 -0.00128 1.92042 A18 2.03579 0.00043 0.00191 0.00053 0.00244 2.03823 A19 1.87286 0.00003 0.00016 -0.00022 -0.00007 1.87279 A20 1.82999 -0.00010 -0.00116 0.00066 -0.00050 1.82949 A21 1.87059 -0.00017 0.00006 -0.00065 -0.00058 1.87001 A22 1.74892 0.00008 0.00119 -0.00106 0.00012 1.74904 A23 1.90288 -0.00045 -0.00143 -0.00106 -0.00249 1.90040 A24 1.87890 0.00024 -0.00192 0.00083 -0.00108 1.87781 A25 1.92819 -0.00003 0.00044 -0.00031 0.00013 1.92832 A26 1.86203 0.00000 -0.00015 0.00011 -0.00005 1.86198 A27 1.93048 0.00001 -0.00008 0.00013 0.00005 1.93053 A28 1.91233 0.00000 0.00013 -0.00015 -0.00002 1.91231 A29 1.92844 0.00001 -0.00020 0.00011 -0.00008 1.92835 A30 1.90099 -0.00000 -0.00014 0.00011 -0.00003 1.90096 A31 2.13283 0.00009 0.00148 0.00002 0.00151 2.13434 A32 2.00098 -0.00016 -0.00157 -0.00026 -0.00183 1.99915 A33 2.14650 0.00007 -0.00003 0.00035 0.00032 2.14681 A34 1.99040 -0.00006 -0.00057 0.00002 -0.00055 1.98984 A35 2.02754 0.00003 0.00027 0.00033 0.00061 2.02815 A36 2.10564 0.00002 -0.00038 -0.00049 -0.00087 2.10477 A37 1.93059 0.00005 -0.00011 0.00008 -0.00004 1.93056 A38 1.90765 -0.00009 -0.00041 0.00023 -0.00017 1.90748 A39 1.97841 -0.00003 -0.00067 0.00012 -0.00055 1.97787 A40 1.92047 -0.00001 0.00035 -0.00016 0.00020 1.92066 A41 1.84270 0.00002 -0.00005 -0.00037 -0.00041 1.84229 A42 1.88246 0.00008 0.00094 0.00007 0.00101 1.88348 A43 1.91060 0.00004 -0.00032 0.00050 0.00018 1.91078 A44 1.91463 0.00009 0.00059 -0.00043 0.00016 1.91479 A45 2.00130 -0.00027 -0.00016 -0.00009 -0.00025 2.00105 A46 1.88006 -0.00001 0.00011 0.00008 0.00019 1.88025 A47 1.87337 0.00003 -0.00082 0.00008 -0.00074 1.87262 A48 1.87986 0.00015 0.00061 -0.00013 0.00047 1.88033 A49 1.76126 0.00038 0.00036 -0.00083 -0.00047 1.76079 A50 2.07375 0.00014 0.00043 0.00017 0.00059 2.07434 A51 2.03368 -0.00011 -0.00044 0.00048 0.00004 2.03372 A52 2.17104 -0.00002 -0.00022 0.00009 -0.00013 2.17091 A53 2.04308 0.00014 0.00095 0.00008 0.00102 2.04410 A54 2.09120 0.00005 0.00073 -0.00039 0.00032 2.09152 A55 2.11066 -0.00022 0.00021 -0.00034 -0.00014 2.11052 A56 1.91653 -0.00009 -0.00079 0.00005 -0.00075 1.91579 A57 1.93327 0.00009 -0.00009 0.00010 0.00001 1.93328 A58 1.96483 0.00005 -0.00006 0.00021 0.00015 1.96498 A59 1.92408 -0.00001 0.00082 -0.00037 0.00045 1.92453 A60 1.82636 0.00002 0.00017 -0.00036 -0.00019 1.82618 A61 1.89595 -0.00007 0.00000 0.00034 0.00034 1.89629 A62 1.92207 0.00003 -0.00032 0.00015 -0.00016 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0.00011 3.10449 D387 -1.09412 -0.00001 0.00003 0.00007 0.00010 -1.09402 D388 0.98721 -0.00001 0.00004 0.00010 0.00014 0.98735 D389 0.04476 -0.00001 0.00084 -0.00141 -0.00057 0.04419 D390 -3.08923 -0.00002 0.00128 -0.00089 0.00039 -3.08884 D391 -3.13963 0.00000 -0.00096 -0.00000 -0.00096 -3.14059 D392 0.00957 0.00000 -0.00052 0.00052 -0.00000 0.00957 D393 -0.08262 -0.00000 -0.00137 0.00104 -0.00034 -0.08296 D394 3.08186 0.00004 -0.00138 0.00015 -0.00123 3.08063 D395 3.10234 -0.00002 0.00045 -0.00038 0.00007 3.10241 D396 -0.01636 0.00003 0.00045 -0.00127 -0.00082 -0.01718 D397 -3.13302 -0.00003 0.00084 0.00098 0.00181 -3.13121 D398 0.01944 -0.00001 0.00043 -0.00004 0.00038 0.01983 D399 0.00106 -0.00003 0.00040 0.00046 0.00087 0.00193 D400 -3.12966 -0.00001 -0.00001 -0.00056 -0.00056 -3.13022 D401 -0.01051 0.00004 -0.00012 -0.00117 -0.00128 -0.01179 D402 3.13000 0.00007 0.00055 -0.00150 -0.00094 3.12906 D403 3.11963 0.00002 0.00032 -0.00010 0.00022 3.11985 D404 -0.02305 0.00005 0.00099 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0.00008 -0.00664 -0.00308 -0.00972 -2.22583 D423 -0.18084 0.00003 -0.00683 -0.00289 -0.00972 -0.19056 D424 -0.16385 0.00005 -0.00622 -0.00279 -0.00901 -0.17286 D425 1.95598 0.00001 -0.00686 -0.00367 -0.01053 1.94545 D426 -2.29192 -0.00004 -0.00706 -0.00348 -0.01054 -2.30246 D427 -2.18227 0.00002 -0.00596 -0.00307 -0.00903 -2.19130 D428 -0.06244 -0.00002 -0.00660 -0.00395 -0.01055 -0.07299 D429 1.97284 -0.00007 -0.00679 -0.00376 -0.01055 1.96229 D430 3.05122 0.00017 0.00328 0.00808 0.01136 3.06258 D431 -0.09728 -0.00007 0.00469 0.00575 0.01044 -0.08684 D432 0.90139 0.00016 0.00409 0.00908 0.01317 0.91456 D433 -2.24711 -0.00009 0.00550 0.00675 0.01225 -2.23486 D434 -1.07050 0.00016 0.00395 0.00879 0.01274 -1.05777 D435 2.06418 -0.00008 0.00536 0.00646 0.01181 2.07599 D436 -2.48696 0.00005 -0.01453 -0.00098 -0.01551 -2.50247 D437 -0.36915 0.00003 -0.01476 -0.00159 -0.01635 -0.38551 D438 1.73064 -0.00003 -0.01556 -0.00250 -0.01807 1.71257 D439 0.63404 -0.00001 -0.01239 -0.00186 -0.01425 0.61979 D440 2.75184 -0.00004 -0.01262 -0.00247 -0.01509 2.73675 D441 -1.43155 -0.00009 -0.01342 -0.00338 -0.01681 -1.44835 D442 -2.64028 -0.00007 0.01349 0.00464 0.01813 -2.62215 D443 -0.51413 -0.00002 0.01361 0.00537 0.01898 -0.49515 D444 1.58424 0.00001 0.01395 0.00580 0.01975 1.60399 D445 0.49501 0.00002 0.01159 0.00859 0.02018 0.51519 D446 2.62116 0.00007 0.01171 0.00932 0.02103 2.64220 D447 -1.56365 0.00010 0.01205 0.00975 0.02180 -1.54185 D448 -1.63166 0.00014 0.04973 0.00911 0.05885 -1.57281 D449 0.47426 0.00004 0.04882 0.00772 0.05654 0.53080 D450 2.58855 0.00007 0.04852 0.00828 0.05680 2.64535 D451 1.49035 0.00005 0.04944 0.00908 0.05852 1.54887 D452 -2.68692 -0.00005 0.04852 0.00768 0.05621 -2.63071 D453 -0.57263 -0.00002 0.04823 0.00824 0.05647 -0.51617 Item Value Threshold Converged? Maximum Force 0.000660 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.150881 0.010000 NO RMS Displacement 0.015665 0.006667 NO Predicted change in Energy=-2.653247D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 18:49:34 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.750679 -1.704572 2.543205 2 1 0 16.389324 -2.056364 1.787112 3 6 0 15.025934 -0.466218 2.324582 4 1 0 14.988754 0.111497 3.254325 5 6 0 15.696253 0.350190 1.199423 6 1 0 15.852348 -0.322539 0.345883 7 1 0 15.003239 1.136321 0.880396 8 6 0 17.070319 0.933145 1.536261 9 1 0 17.697080 0.174838 2.008555 10 1 0 17.577171 1.249969 0.621162 11 16 0 17.103579 2.364567 2.699837 12 6 0 16.137323 3.581838 1.743065 13 1 0 15.087269 3.282141 1.692513 14 1 0 16.220930 4.533653 2.271622 15 1 0 16.551286 3.697194 0.737387 16 6 0 13.549850 -0.679475 1.922228 17 8 0 12.702932 0.201930 2.043012 18 7 0 21.612296 10.735840 -0.060568 19 1 0 21.413733 10.648148 -1.052540 20 6 0 21.280828 9.544196 0.720410 21 1 0 20.293406 9.647989 1.181569 22 6 0 21.306636 8.307021 -0.201509 23 1 0 22.308438 8.190631 -0.628604 24 1 0 21.086461 7.407854 0.381427 25 16 0 20.123005 8.370185 -1.598466 26 6 0 22.254292 9.288047 1.883306 27 8 0 21.835011 8.723375 2.897634 28 7 0 21.219556 9.351199 6.099921 29 1 0 20.256545 9.268057 5.800588 30 6 0 21.712443 8.350610 7.029192 31 1 0 21.950538 8.821902 7.989272 32 6 0 20.673908 7.230950 7.227566 33 1 0 20.505454 6.702404 6.284283 34 1 0 21.067789 6.519057 7.957532 35 16 0 19.049856 7.896408 7.786541 36 6 0 23.037652 7.716864 6.567744 37 8 0 23.879288 7.353145 7.398230 38 7 0 23.181087 7.532031 5.232891 39 1 0 22.553299 7.998792 4.574702 40 6 0 24.415250 6.971527 4.691443 41 1 0 24.776413 6.246644 5.427400 42 6 0 24.198107 6.285630 3.328071 43 1 0 23.888509 7.038601 2.601547 44 1 0 25.175635 5.921925 2.983671 45 6 0 23.195867 5.174824 3.324488 46 7 0 23.504055 3.855242 3.627834 47 1 0 24.412737 3.492986 3.875020 48 6 0 22.370584 3.112251 3.504796 49 1 0 22.321317 2.046971 3.672706 50 7 0 21.356185 3.877677 3.148401 51 6 0 21.854191 5.158709 3.033810 52 1 0 21.217814 5.986758 2.762925 53 6 0 25.440113 8.123612 4.591346 54 8 0 25.655318 8.751051 3.550780 55 26 0 19.448263 3.220776 2.863289 56 6 0 20.388565 0.007045 3.613197 57 6 0 20.083578 2.625522 -0.433854 58 6 0 18.519067 6.446305 2.106568 59 6 0 18.848524 3.814702 6.162158 60 7 0 20.117176 1.637284 1.801420 61 6 0 20.367079 0.372620 2.266070 62 6 0 20.620431 -0.556207 1.161121 63 6 0 20.582760 0.196866 0.020099 64 6 0 20.265538 1.561426 0.436748 65 6 0 20.768681 -0.272121 -1.394327 66 6 0 20.715267 -2.050527 1.302525 67 6 0 19.321463 -2.701753 1.471339 68 6 0 18.438458 -2.694760 0.193873 69 8 0 19.004466 -2.869315 -0.908865 70 8 0 17.180165 -2.558238 0.376964 71 7 0 19.316674 4.336650 1.157085 72 6 0 19.648679 3.914473 -0.103519 73 6 0 19.467261 4.977196 -1.066467 74 6 0 19.010849 6.070218 -0.356473 75 6 0 18.931756 5.646968 1.037358 76 6 0 19.740101 4.853315 -2.538850 77 6 0 18.643911 7.430557 -0.858802 78 6 0 17.549299 7.450383 -1.935304 79 7 0 18.753008 4.811839 3.929500 80 6 0 18.444143 6.060807 3.445419 81 6 0 18.058782 6.946477 4.524475 82 6 0 18.134517 6.200540 5.681807 83 6 0 18.585421 4.871474 5.283536 84 6 0 17.703389 8.395514 4.343919 85 6 0 17.854645 6.600392 7.098382 86 6 0 16.439952 7.143796 7.348845 87 7 0 19.597922 2.129045 4.552689 88 6 0 19.326138 2.555439 5.825563 89 6 0 19.618370 1.504816 6.794511 90 6 0 20.076721 0.428931 6.085716 91 6 0 20.041453 0.838466 4.676822 92 6 0 19.420218 1.634243 8.275683 93 6 0 20.533457 -0.910274 6.586935 94 6 0 19.592979 -2.100473 6.260163 95 6 0 20.174089 -3.128564 5.219881 96 8 0 19.452059 -4.132904 5.025651 97 8 0 21.285787 -2.837069 4.689291 98 1 0 19.983120 2.479685 8.697172 99 1 0 18.363440 1.794126 8.532171 100 1 0 19.746782 0.728098 8.794647 101 1 0 18.440507 8.903572 3.707173 102 1 0 16.723445 8.526919 3.862277 103 1 0 17.674617 8.924852 5.300424 104 1 0 20.617067 4.223895 -2.727768 105 1 0 18.898308 4.392201 -3.075741 106 1 0 19.934600 5.829090 -2.993162 107 1 0 20.367529 -1.287634 -1.495866 108 1 0 20.235585 0.368512 -2.107251 109 1 0 21.829635 -0.272270 -1.688499 110 1 0 19.351195 -2.660160 7.172739 111 1 0 18.630462 -1.746169 5.871060 112 1 0 16.236339 8.043521 6.761771 113 1 0 15.709579 6.379426 7.061847 114 1 0 16.291743 7.382341 8.409070 115 1 0 17.848444 6.895117 -2.828540 116 1 0 16.647566 6.976042 -1.533097 117 1 0 17.300416 8.476928 -2.230760 118 1 0 19.471628 -3.745011 1.780601 119 1 0 18.787985 -2.229133 2.301945 120 1 0 21.495021 -1.170761 6.124576 121 1 0 20.696284 -0.837869 7.670525 122 1 0 21.179521 -2.477011 0.407474 123 1 0 21.320606 -2.322314 2.175516 124 1 0 18.674657 3.986214 7.219188 125 1 0 18.232073 7.469797 1.887660 126 1 0 20.265669 2.426203 -1.484180 127 1 0 20.697645 -1.009147 3.861940 128 1 0 17.987606 5.732453 7.746221 129 1 0 18.305513 8.052790 -0.027160 130 6 0 15.554599 -2.435263 3.682303 131 8 0 14.774837 -2.081230 4.571323 132 6 0 16.352838 -3.727402 3.751350 133 1 0 15.735370 -4.488899 4.239696 134 1 0 16.651765 -4.068907 2.755433 135 1 0 17.271965 -3.617036 4.345343 136 7 0 13.290846 -1.882481 1.337008 137 1 0 13.998258 -2.604153 1.359656 138 1 0 12.333638 -2.117881 1.123528 139 6 0 21.461785 11.991848 0.480426 140 8 0 21.331727 12.182924 1.681856 141 6 0 21.474720 13.132577 -0.528867 142 1 0 21.874822 14.026570 -0.046140 143 1 0 22.065671 12.899229 -1.420754 144 1 0 20.447280 13.348431 -0.846481 145 7 0 23.546540 9.604078 1.667200 146 1 0 24.265997 9.375367 2.358001 147 1 0 23.798672 10.123633 0.839493 148 6 0 21.891159 10.527735 5.912531 149 8 0 23.011051 10.711486 6.385677 150 6 0 21.172360 11.563443 5.066883 151 1 0 21.430216 11.442451 4.009604 152 1 0 20.082766 11.493664 5.155371 153 1 0 21.499686 12.556529 5.384216 154 7 0 26.065810 8.396081 5.766859 155 1 0 25.613615 8.048996 6.614324 156 1 0 26.524813 9.297512 5.822771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333794 0.0149022 0.0134855 Leave Link 202 at Tue Apr 1 18:49:34 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18754.4835579063 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 18:49:35 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75205 LenP2D= 218447. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1330 1327 1327 1330 1330 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 18:49:38 2025, MaxMem= 4026531840 cpu: 62.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 18:49:38 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.4 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000232 0.001432 -0.007762 Rot= 1.000000 0.000050 0.000107 0.000046 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99006174035 Leave Link 401 at Tue Apr 1 18:49:49 2025, MaxMem= 4026531840 cpu: 188.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87873247127 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87873247127 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.828 Goal= None Shift= 0.000 GapD= 0.828 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.26D-05 MaxDP=5.12D-03 OVMax= 5.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.26D-05 CP: 1.00D+00 E= -5072.88091640781 Delta-E= -0.002183936544 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88091640781 IErMin= 2 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.688D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.687D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=6.94D-04 DE=-2.18D-03 OVMax= 1.93D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.55D-06 CP: 1.00D+00 1.08D+00 E= -5072.88092852240 Delta-E= -0.000012114593 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88092852240 IErMin= 3 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.449D-01 0.609D+00 0.436D+00 Coeff-En: 0.000D+00 0.191D+00 0.809D+00 Coeff: -0.448D-01 0.609D+00 0.436D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=4.67D-04 DE=-1.21D-05 OVMax= 2.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 1.09D+00 4.09D-01 E= -5072.88093802072 Delta-E= -0.000009498322 Rises=F Damp=F DIIS: error= 6.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88093802072 IErMin= 4 ErrMin= 6.75D-05 ErrMax= 6.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-06 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.255D+00 0.351D+00 0.414D+00 Coeff: -0.206D-01 0.255D+00 0.351D+00 0.414D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=3.45D-04 DE=-9.50D-06 OVMax= 1.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.09D+00 6.02D-01 4.46D-01 E= -5072.88094343793 Delta-E= -0.000005417209 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88094343793 IErMin= 5 ErrMin= 5.25D-05 ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 6.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.124D+00 0.229D+00 0.346D+00 0.312D+00 Coeff: -0.105D-01 0.124D+00 0.229D+00 0.346D+00 0.312D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.24D-04 DE=-5.42D-06 OVMax= 4.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.12D-07 CP: 1.00D+00 1.09D+00 6.00D-01 5.16D-01 4.92D-01 E= -5072.88094444773 Delta-E= -0.000001009794 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88094444773 IErMin= 6 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-02 0.401D-01 0.107D+00 0.195D+00 0.291D+00 0.371D+00 Coeff: -0.377D-02 0.401D-01 0.107D+00 0.195D+00 0.291D+00 0.371D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=1.26D-04 DE=-1.01D-06 OVMax= 3.02D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.92D-07 CP: 1.00D+00 1.09D+00 5.90D-01 5.82D-01 5.28D-01 CP: 4.71D-01 E= -5072.88094468587 Delta-E= -0.000000238142 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88094468587 IErMin= 7 ErrMin= 8.11D-06 ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-08 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-05-0.409D-02 0.209D-01 0.614D-01 0.158D+00 0.333D+00 Coeff-Com: 0.431D+00 Coeff: -0.152D-05-0.409D-02 0.209D-01 0.614D-01 0.158D+00 0.333D+00 Coeff: 0.431D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=4.68D-05 DE=-2.38D-07 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.09D+00 6.06D-01 5.66D-01 5.98D-01 CP: 6.14D-01 6.02D-01 E= -5072.88094478263 Delta-E= -0.000000096763 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88094478263 IErMin= 8 ErrMin= 2.87D-06 ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-09 BMatP= 9.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-03-0.931D-02-0.451D-02 0.709D-02 0.526D-01 0.154D+00 Coeff-Com: 0.271D+00 0.529D+00 Coeff: 0.604D-03-0.931D-02-0.451D-02 0.709D-02 0.526D-01 0.154D+00 Coeff: 0.271D+00 0.529D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.00D-05 DE=-9.68D-08 OVMax= 4.92D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.95D-08 CP: 1.00D+00 1.09D+00 6.05D-01 5.74D-01 6.09D-01 CP: 6.68D-01 7.69D-01 1.04D+00 E= -5072.88094479853 Delta-E= -0.000000015894 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88094479853 IErMin= 9 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 7.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-03-0.469D-02-0.749D-02-0.965D-02-0.422D-02 0.186D-01 Coeff-Com: 0.645D-01 0.308D+00 0.635D+00 Coeff: 0.361D-03-0.469D-02-0.749D-02-0.965D-02-0.422D-02 0.186D-01 Coeff: 0.645D-01 0.308D+00 0.635D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=3.00D-05 DE=-1.59D-08 OVMax= 4.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 1.09D+00 6.05D-01 5.77D-01 6.26D-01 CP: 7.01D-01 8.58D-01 1.41D+00 1.03D+00 E= -5072.88094480669 Delta-E= -0.000000008167 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88094480669 IErMin=10 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-04 0.184D-02-0.417D-02-0.141D-01-0.399D-01-0.868D-01 Coeff-Com: -0.122D+00-0.606D-01 0.621D+00 0.705D+00 Coeff: -0.603D-04 0.184D-02-0.417D-02-0.141D-01-0.399D-01-0.868D-01 Coeff: -0.122D+00-0.606D-01 0.621D+00 0.705D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.99D-05 DE=-8.17D-09 OVMax= 6.50D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.09D+00 6.07D-01 5.79D-01 6.40D-01 CP: 7.52D-01 9.95D-01 1.80D+00 1.74D+00 8.14D-01 E= -5072.88094481494 Delta-E= -0.000000008244 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88094481494 IErMin=11 ErrMin= 6.60D-07 ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.426D-02 0.587D-03-0.699D-02-0.326D-01-0.867D-01 Coeff-Com: -0.142D+00-0.221D+00 0.201D+00 0.626D+00 0.658D+00 Coeff: -0.249D-03 0.426D-02 0.587D-03-0.699D-02-0.326D-01-0.867D-01 Coeff: -0.142D+00-0.221D+00 0.201D+00 0.626D+00 0.658D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.81D-08 MaxDP=3.19D-05 DE=-8.24D-09 OVMax= 5.31D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 1.00D+00 1.09D+00 6.08D-01 5.83D-01 6.53D-01 CP: 7.85D-01 1.09D+00 2.15D+00 2.12D+00 1.41D+00 CP: 8.08D-01 E= -5072.88094481676 Delta-E= -0.000000001819 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88094481676 IErMin=12 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 6.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.276D-02 0.202D-02-0.476D-03-0.118D-01-0.389D-01 Coeff-Com: -0.706D-01-0.153D+00-0.488D-01 0.250D+00 0.512D+00 0.558D+00 Coeff: -0.177D-03 0.276D-02 0.202D-02-0.476D-03-0.118D-01-0.389D-01 Coeff: -0.706D-01-0.153D+00-0.488D-01 0.250D+00 0.512D+00 0.558D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=1.41D-05 DE=-1.82D-09 OVMax= 2.45D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.09D+00 6.08D-01 5.83D-01 6.59D-01 CP: 7.99D-01 1.14D+00 2.29D+00 2.33D+00 1.52D+00 CP: 1.16D+00 7.78D-01 E= -5072.88094481633 Delta-E= 0.000000000422 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88094481676 IErMin=13 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-04 0.608D-03 0.114D-02 0.158D-02 0.100D-02-0.180D-02 Coeff-Com: -0.741D-02-0.383D-01-0.855D-01-0.859D-02 0.150D+00 0.356D+00 Coeff-Com: 0.631D+00 Coeff: -0.469D-04 0.608D-03 0.114D-02 0.158D-02 0.100D-02-0.180D-02 Coeff: -0.741D-02-0.383D-01-0.855D-01-0.859D-02 0.150D+00 0.356D+00 Coeff: 0.631D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=5.48D-06 DE= 4.22D-10 OVMax= 1.01D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.41D-09 CP: 1.00D+00 1.09D+00 6.08D-01 5.84D-01 6.60D-01 CP: 8.05D-01 1.15D+00 2.35D+00 2.41D+00 1.61D+00 CP: 1.23D+00 1.00D+00 8.12D-01 E= -5072.88094481832 Delta-E= -0.000000001990 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88094481832 IErMin=14 ErrMin= 8.64D-08 ErrMax= 8.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-05-0.198D-03 0.341D-03 0.118D-02 0.326D-02 0.720D-02 Coeff-Com: 0.103D-01 0.727D-02-0.478D-01-0.606D-01-0.103D-01 0.121D+00 Coeff-Com: 0.440D+00 0.529D+00 Coeff: 0.676D-05-0.198D-03 0.341D-03 0.118D-02 0.326D-02 0.720D-02 Coeff: 0.103D-01 0.727D-02-0.478D-01-0.606D-01-0.103D-01 0.121D+00 Coeff: 0.440D+00 0.529D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=1.91D-06 DE=-1.99D-09 OVMax= 3.51D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.36D-09 CP: 1.00D+00 1.09D+00 6.08D-01 5.84D-01 6.61D-01 CP: 8.06D-01 1.16D+00 2.36D+00 2.43D+00 1.63D+00 CP: 1.27D+00 1.04D+00 1.04D+00 8.35D-01 E= -5072.88094481833 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88094481833 IErMin=15 ErrMin= 5.02D-08 ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.227D-03 0.284D-04 0.475D-03 0.189D-02 0.479D-02 Coeff-Com: 0.773D-02 0.110D-01-0.156D-01-0.367D-01-0.317D-01 0.158D-01 Coeff-Com: 0.173D+00 0.336D+00 0.533D+00 Coeff: 0.120D-04-0.227D-03 0.284D-04 0.475D-03 0.189D-02 0.479D-02 Coeff: 0.773D-02 0.110D-01-0.156D-01-0.367D-01-0.317D-01 0.158D-01 Coeff: 0.173D+00 0.336D+00 0.533D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=6.92D-07 DE=-3.64D-12 OVMax= 1.27D-06 SCF Done: E(RB3LYP) = -5072.88094482 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0158 KE= 4.994044974287D+03 PE=-4.949272937827D+04 EE= 2.067131990126D+04 Leave Link 502 at Tue Apr 1 18:55:40 2025, MaxMem= 4026531840 cpu: 6305.5 elap: 351.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 18:55:40 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75205 LenP2D= 218447. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 18:55:41 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 18:55:41 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 18:57:00 2025, MaxMem= 4026531840 cpu: 1416.1 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.03657832D+01 7.20798597D-01-1.31937865D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000165947 0.000049131 -0.000311419 2 1 -0.000009225 0.000200762 0.000202059 3 6 -0.000057087 0.000162836 -0.000054359 4 1 0.000029606 -0.000056868 -0.000046362 5 6 -0.000023063 -0.000039845 0.000056912 6 1 0.000050859 0.000017002 0.000016757 7 1 0.000044794 0.000023282 -0.000007146 8 6 0.000101885 -0.000010119 0.000035699 9 1 0.000002056 -0.000003916 -0.000100073 10 1 0.000042720 0.000042782 -0.000034645 11 16 -0.000065222 0.000083721 0.000089582 12 6 -0.000008064 -0.000016490 -0.000001538 13 1 0.000001758 -0.000003939 0.000009084 14 1 -0.000007698 -0.000001406 -0.000013432 15 1 0.000010593 -0.000002176 -0.000016250 16 6 -0.000094035 -0.000343114 0.000140006 17 8 -0.000012785 0.000096995 -0.000115544 18 7 0.000147427 0.000111505 0.000040928 19 1 -0.000104139 -0.000041650 -0.000029514 20 6 0.000027056 0.000009358 -0.000046087 21 1 -0.000034714 -0.000063219 -0.000010044 22 6 0.000053136 -0.000008769 0.000066829 23 1 -0.000066038 0.000011906 -0.000002522 24 1 -0.000016400 -0.000004448 0.000020520 25 16 0.000038142 0.000030026 -0.000097762 26 6 -0.000205427 0.000202016 0.000129139 27 8 0.000111015 -0.000090150 0.000024732 28 7 0.000121596 -0.000323653 -0.000301139 29 1 -0.000063908 0.000099751 0.000074358 30 6 -0.000085181 0.000064329 0.000054024 31 1 -0.000030394 -0.000050686 0.000068655 32 6 0.000008028 0.000056913 -0.000017245 33 1 -0.000012158 -0.000020516 -0.000013529 34 1 0.000021434 0.000032875 0.000026596 35 16 -0.000071096 -0.000074682 -0.000001169 36 6 -0.000119144 -0.000230284 0.000000337 37 8 0.000093303 0.000168794 -0.000107764 38 7 0.000117566 0.000052132 0.000023745 39 1 0.000003911 0.000002345 0.000022047 40 6 -0.000130365 -0.000003146 -0.000112931 41 1 0.000009590 -0.000016787 0.000021869 42 6 -0.000008280 -0.000014810 0.000026507 43 1 0.000004974 -0.000003765 -0.000004230 44 1 0.000013779 0.000000800 0.000027038 45 6 0.000038745 -0.000010755 -0.000029576 46 7 -0.000021338 0.000035496 -0.000047862 47 1 -0.000007426 -0.000006278 0.000023818 48 6 -0.000016397 -0.000052634 0.000025561 49 1 0.000013191 0.000002176 -0.000005623 50 7 -0.000019256 0.000040079 -0.000061005 51 6 -0.000009119 -0.000004219 0.000018905 52 1 0.000001344 0.000004389 0.000000225 53 6 0.000058572 0.000074605 0.000235992 54 8 0.000052800 0.000004318 -0.000055749 55 26 0.000101200 -0.000081506 0.000057135 56 6 -0.000089319 0.000112599 0.000107877 57 6 -0.000006148 -0.000032960 0.000118401 58 6 0.000009154 0.000026919 -0.000009083 59 6 0.000007449 -0.000006368 0.000000025 60 7 -0.000156590 0.000052186 -0.000187201 61 6 -0.000138073 -0.000111106 -0.000253246 62 6 -0.000101706 -0.000161725 0.000245002 63 6 -0.000140386 0.000943834 -0.000232093 64 6 0.000393852 -0.000320531 0.000131837 65 6 -0.000112081 -0.000405132 0.000066991 66 6 0.000047621 -0.000005598 -0.000012046 67 6 -0.000071027 0.000030142 -0.000048013 68 6 -0.000320732 -0.000213000 0.000149359 69 8 0.000147283 0.000209293 -0.000103488 70 8 0.000024962 0.000021412 0.000121527 71 7 0.000037287 0.000093441 0.000000669 72 6 -0.000021241 -0.000050351 0.000049964 73 6 0.000026355 0.000004583 -0.000068178 74 6 -0.000013836 -0.000066160 0.000006985 75 6 -0.000105884 -0.000098727 -0.000022302 76 6 -0.000038525 -0.000001579 -0.000006291 77 6 0.000005570 0.000068727 -0.000012518 78 6 0.000025053 -0.000038537 0.000034844 79 7 -0.000114350 -0.000000819 -0.000005587 80 6 0.000017382 0.000019255 0.000063711 81 6 0.000013905 -0.000001519 -0.000005303 82 6 0.000004344 0.000013714 0.000001612 83 6 0.000043517 0.000010897 0.000011613 84 6 0.000019777 -0.000015503 -0.000008541 85 6 0.000082710 0.000038721 -0.000014811 86 6 -0.000004854 0.000018409 0.000013839 87 7 -0.000006627 0.000005158 -0.000008040 88 6 -0.000066269 -0.000022968 0.000000330 89 6 0.000053017 -0.000000164 0.000036282 90 6 -0.000100277 -0.000021605 -0.000034558 91 6 0.000185280 0.000022682 -0.000060332 92 6 0.000012790 0.000010214 0.000005170 93 6 0.000001763 -0.000000273 -0.000014223 94 6 0.000028289 0.000032345 -0.000082502 95 6 0.000049260 -0.000243281 0.000170502 96 8 -0.000037225 0.000059524 -0.000058178 97 8 -0.000047597 -0.000034937 0.000069897 98 1 -0.000000010 0.000001625 0.000000197 99 1 0.000002101 -0.000002219 -0.000004499 100 1 -0.000008102 0.000006816 0.000005579 101 1 0.000007938 -0.000013672 0.000006688 102 1 -0.000000695 -0.000009184 0.000004306 103 1 -0.000009976 0.000009387 0.000002936 104 1 -0.000006057 0.000006477 -0.000001946 105 1 -0.000006079 0.000008506 -0.000004596 106 1 0.000010130 -0.000000055 0.000000555 107 1 -0.000071148 0.000034923 0.000031266 108 1 0.000070344 -0.000044179 0.000022881 109 1 0.000145424 0.000054723 -0.000075930 110 1 0.000027367 -0.000037664 -0.000020629 111 1 -0.000004232 0.000054264 0.000035796 112 1 -0.000007308 0.000000008 0.000005611 113 1 0.000007483 0.000000866 -0.000002839 114 1 -0.000005994 0.000003854 -0.000004967 115 1 -0.000004371 0.000011132 0.000006317 116 1 0.000017025 0.000009094 0.000013191 117 1 -0.000009496 0.000003593 -0.000020010 118 1 0.000003351 -0.000014695 -0.000074176 119 1 0.000034689 0.000036575 0.000001778 120 1 -0.000005179 0.000030043 -0.000020148 121 1 -0.000033320 0.000016186 -0.000002603 122 1 -0.000033519 -0.000022051 0.000098056 123 1 0.000025790 -0.000000424 -0.000007927 124 1 -0.000017719 -0.000008489 -0.000007161 125 1 -0.000003796 0.000002922 -0.000009653 126 1 -0.000017973 0.000009480 -0.000091045 127 1 0.000055127 -0.000010805 -0.000014931 128 1 -0.000003378 0.000001574 -0.000002098 129 1 -0.000010107 -0.000018747 0.000015155 130 6 0.000055885 -0.000093449 0.000106403 131 8 -0.000015430 -0.000032379 -0.000085097 132 6 -0.000181572 -0.000106302 0.000125919 133 1 0.000032571 0.000074299 0.000018344 134 1 0.000076864 0.000017894 -0.000016489 135 1 0.000043632 -0.000115158 -0.000057217 136 7 0.000130146 0.000187270 0.000104130 137 1 -0.000003077 -0.000090229 -0.000049616 138 1 -0.000032783 -0.000027953 -0.000017281 139 6 0.000001892 -0.000134628 -0.000101060 140 8 -0.000083476 0.000064316 0.000024578 141 6 0.000137276 -0.000103151 -0.000048848 142 1 -0.000003465 0.000036240 -0.000007994 143 1 -0.000013309 0.000064026 -0.000001975 144 1 -0.000036636 -0.000004333 0.000082377 145 7 0.000035768 -0.000115202 -0.000149042 146 1 0.000000361 0.000033741 0.000039792 147 1 -0.000002844 0.000041812 0.000034855 148 6 -0.000128543 0.000334220 0.000323287 149 8 0.000020572 -0.000143145 -0.000081821 150 6 0.000292151 0.000211628 -0.000237939 151 1 -0.000059447 -0.000068908 0.000053581 152 1 -0.000011790 -0.000095746 0.000110526 153 1 -0.000065568 -0.000037633 -0.000025164 154 7 -0.000110360 0.000009078 -0.000051088 155 1 0.000065635 -0.000053334 -0.000011359 156 1 -0.000025708 -0.000014544 -0.000021393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943834 RMS 0.000097052 Leave Link 716 at Tue Apr 1 18:57:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119883 RMS 0.000112622 Search for a local minimum. Step number 53 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11262D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 DE= -2.42D-05 DEPred=-2.65D-05 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 6.7354D-01 5.6280D-01 Trust test= 9.14D-01 RLast= 1.88D-01 DXMaxT set to 5.63D-01 ITU= 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 ITU= -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00036 0.00069 0.00089 0.00227 0.00240 Eigenvalues --- 0.00259 0.00265 0.00268 0.00305 0.00319 Eigenvalues --- 0.00322 0.00341 0.00374 0.00393 0.00462 Eigenvalues --- 0.00513 0.00528 0.00547 0.00626 0.00659 Eigenvalues --- 0.00703 0.00760 0.00766 0.00771 0.00782 Eigenvalues --- 0.00834 0.00920 0.00945 0.01008 0.01021 Eigenvalues --- 0.01078 0.01117 0.01158 0.01230 0.01254 Eigenvalues --- 0.01297 0.01331 0.01375 0.01383 0.01400 Eigenvalues --- 0.01407 0.01437 0.01459 0.01498 0.01520 Eigenvalues --- 0.01533 0.01549 0.01564 0.01587 0.01616 Eigenvalues --- 0.01621 0.01633 0.01684 0.01720 0.01759 Eigenvalues --- 0.01842 0.01866 0.01869 0.01925 0.01942 Eigenvalues --- 0.01955 0.01967 0.01976 0.02002 0.02017 Eigenvalues --- 0.02032 0.02061 0.02065 0.02074 0.02127 Eigenvalues --- 0.02139 0.02147 0.02156 0.02177 0.02195 Eigenvalues --- 0.02222 0.02247 0.02269 0.02305 0.02360 Eigenvalues --- 0.02383 0.02443 0.02495 0.02538 0.02652 Eigenvalues --- 0.02850 0.02939 0.03009 0.03088 0.03247 Eigenvalues --- 0.03402 0.03519 0.03572 0.03643 0.03724 Eigenvalues --- 0.03958 0.04010 0.04202 0.04292 0.04339 Eigenvalues --- 0.04482 0.04611 0.04663 0.04692 0.04754 Eigenvalues --- 0.04773 0.04876 0.04927 0.05024 0.05068 Eigenvalues --- 0.05136 0.05154 0.05189 0.05348 0.05354 Eigenvalues --- 0.05364 0.05411 0.05455 0.05534 0.05652 Eigenvalues --- 0.05669 0.05673 0.05684 0.05715 0.05828 Eigenvalues --- 0.05862 0.05999 0.06076 0.06217 0.06421 Eigenvalues --- 0.06526 0.06620 0.06688 0.06841 0.06875 Eigenvalues --- 0.06977 0.07004 0.07010 0.07042 0.07057 Eigenvalues --- 0.07069 0.07074 0.07091 0.07182 0.07186 Eigenvalues --- 0.07201 0.07227 0.07304 0.07406 0.07446 Eigenvalues --- 0.07474 0.07526 0.07802 0.08024 0.08096 Eigenvalues --- 0.08571 0.08909 0.08995 0.09154 0.09609 Eigenvalues --- 0.09712 0.09775 0.09795 0.09859 0.10023 Eigenvalues --- 0.10380 0.10929 0.11226 0.11556 0.11655 Eigenvalues --- 0.11879 0.12229 0.12628 0.13008 0.13193 Eigenvalues --- 0.13238 0.13364 0.13464 0.13573 0.13594 Eigenvalues --- 0.13685 0.14179 0.14363 0.14674 0.15275 Eigenvalues --- 0.15424 0.15569 0.15783 0.15845 0.15893 Eigenvalues --- 0.15901 0.15933 0.15961 0.15980 0.15986 Eigenvalues --- 0.15990 0.15993 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16009 0.16012 0.16013 0.16020 0.16023 Eigenvalues --- 0.16044 0.16049 0.16060 0.16097 0.16123 Eigenvalues --- 0.16126 0.16160 0.16223 0.16358 0.16383 Eigenvalues --- 0.16556 0.16653 0.17084 0.17499 0.17634 Eigenvalues --- 0.17883 0.18095 0.18366 0.18695 0.18839 Eigenvalues --- 0.19015 0.19289 0.19399 0.19557 0.19960 Eigenvalues --- 0.19962 0.20183 0.20477 0.20940 0.21171 Eigenvalues --- 0.21498 0.21902 0.22322 0.22471 0.22590 Eigenvalues --- 0.22675 0.22823 0.22877 0.22973 0.23041 Eigenvalues --- 0.23466 0.23500 0.23578 0.23691 0.23727 Eigenvalues --- 0.23775 0.23846 0.23937 0.24199 0.24252 Eigenvalues --- 0.24335 0.24378 0.24441 0.24692 0.24779 Eigenvalues --- 0.24822 0.24856 0.24869 0.24913 0.24932 Eigenvalues --- 0.24942 0.24959 0.24972 0.24975 0.24984 Eigenvalues --- 0.24992 0.25000 0.25017 0.25051 0.25084 Eigenvalues --- 0.25122 0.25303 0.25362 0.25542 0.25930 Eigenvalues --- 0.26054 0.26661 0.26995 0.27176 0.27377 Eigenvalues --- 0.27823 0.28040 0.28204 0.28228 0.28413 Eigenvalues --- 0.28548 0.28641 0.28690 0.28729 0.29290 Eigenvalues --- 0.29532 0.29794 0.29968 0.30475 0.30592 Eigenvalues --- 0.30755 0.31245 0.31507 0.31644 0.31761 Eigenvalues --- 0.32045 0.32274 0.32421 0.32462 0.32517 Eigenvalues --- 0.32629 0.32787 0.33209 0.33323 0.33743 Eigenvalues --- 0.33866 0.33877 0.33885 0.33895 0.33929 Eigenvalues --- 0.33945 0.33955 0.33963 0.33975 0.33976 Eigenvalues --- 0.33985 0.34006 0.34037 0.34113 0.34144 Eigenvalues --- 0.34158 0.34176 0.34182 0.34212 0.34226 Eigenvalues --- 0.34238 0.34250 0.34267 0.34277 0.34313 Eigenvalues --- 0.34319 0.34336 0.34347 0.34348 0.34353 Eigenvalues --- 0.34367 0.34373 0.34375 0.34410 0.34416 Eigenvalues --- 0.34422 0.34430 0.34439 0.34450 0.34453 Eigenvalues --- 0.34461 0.34522 0.34524 0.34537 0.34566 Eigenvalues --- 0.34607 0.34608 0.34659 0.34661 0.34675 Eigenvalues --- 0.34718 0.34738 0.34814 0.34870 0.35019 Eigenvalues --- 0.35132 0.35450 0.35562 0.35588 0.35638 Eigenvalues --- 0.36128 0.36190 0.36320 0.36381 0.36648 Eigenvalues --- 0.37332 0.37554 0.37689 0.37880 0.38678 Eigenvalues --- 0.38931 0.39356 0.39774 0.40609 0.41181 Eigenvalues --- 0.41781 0.41973 0.42338 0.43488 0.43800 Eigenvalues --- 0.44385 0.44690 0.44887 0.45216 0.45344 Eigenvalues --- 0.45441 0.45518 0.45943 0.45989 0.46024 Eigenvalues --- 0.46076 0.46183 0.46437 0.47032 0.47737 Eigenvalues --- 0.48416 0.48534 0.48702 0.48906 0.49053 Eigenvalues --- 0.49360 0.49811 0.50281 0.51319 0.51346 Eigenvalues --- 0.52108 0.52600 0.52833 0.53115 0.53573 Eigenvalues --- 0.54486 0.54949 0.58543 0.59952 0.67347 Eigenvalues --- 0.72666 0.75536 0.77839 0.82616 0.83739 Eigenvalues --- 0.85817 0.88310 0.89770 0.91013 0.91321 Eigenvalues --- 0.91550 0.92256 0.93098 1.41789 1.66071 Eigenvalues --- 5.41020 26.57386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 RFO step: Lambda=-3.45379453D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -2.42D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5948809195D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 5.02D-05 Info= 0 Equed=N FErr= 1.05D-12 BErr= 5.95D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.33049 0.31949 -0.49617 -0.36956 0.01428 RFO-DIIS coefs: 0.20148 Iteration 1 RMS(Cart)= 0.01282992 RMS(Int)= 0.00009740 Iteration 2 RMS(Cart)= 0.00012270 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000611 ITry= 1 IFail=0 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 5.63D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98493 -0.00022 0.00014 -0.00016 -0.00002 1.98491 R2 2.74276 0.00009 0.00033 -0.00026 0.00008 2.74283 R3 2.58409 0.00021 0.00028 -0.00015 0.00013 2.58422 R4 2.06971 -0.00007 -0.00007 -0.00014 -0.00022 2.06949 R5 2.91645 -0.00006 0.00016 -0.00018 -0.00002 2.91643 R6 2.91912 0.00002 0.00001 0.00015 0.00016 2.91927 R7 2.07479 -0.00002 -0.00001 0.00002 0.00001 2.07480 R8 2.07013 -0.00001 0.00021 -0.00008 0.00013 2.07026 R9 2.89156 -0.00015 -0.00025 0.00017 -0.00008 2.89148 R10 2.06225 -0.00004 0.00012 -0.00014 -0.00003 2.06222 R11 2.06550 0.00006 -0.00013 0.00014 0.00001 2.06551 R12 3.48652 0.00009 -0.00078 0.00044 -0.00033 3.48619 R13 3.44885 -0.00000 0.00000 0.00001 0.00002 3.44886 R14 4.72709 -0.00026 0.00296 -0.00090 0.00206 4.72916 R15 2.06576 -0.00000 0.00001 -0.00000 0.00001 2.06577 R16 2.06345 -0.00001 0.00001 -0.00001 0.00000 2.06345 R17 2.06669 0.00002 -0.00003 0.00003 -0.00000 2.06669 R18 2.32116 0.00007 0.00001 -0.00000 0.00001 2.32117 R19 2.57502 -0.00009 -0.00004 -0.00006 -0.00010 2.57492 R20 1.91891 0.00005 0.00015 -0.00002 0.00013 1.91904 R21 2.76431 0.00003 0.00027 -0.00019 0.00008 2.76439 R22 2.59993 -0.00009 -0.00006 -0.00010 -0.00016 2.59976 R23 2.06875 0.00002 0.00003 -0.00001 0.00003 2.06877 R24 2.91606 0.00000 0.00008 0.00007 0.00015 2.91622 R25 2.90648 0.00001 -0.00011 0.00014 0.00002 2.90650 R26 2.06972 -0.00006 0.00005 -0.00009 -0.00005 2.06967 R27 2.06732 0.00002 0.00003 0.00002 0.00005 2.06737 R28 3.46210 0.00002 -0.00047 0.00028 -0.00019 3.46192 R29 3.59432 0.00002 0.00054 -0.00047 0.00007 3.59439 R30 2.33250 0.00002 -0.00020 0.00015 -0.00005 2.33245 R31 2.54691 0.00003 0.00041 -0.00017 0.00023 2.54715 R32 1.91218 0.00003 -0.00003 0.00007 0.00004 1.91221 R33 2.74346 -0.00000 0.00010 0.00007 0.00017 2.74364 R34 2.58444 0.00018 -0.00005 0.00017 0.00012 2.58456 R35 2.07057 0.00003 -0.00008 0.00005 -0.00004 2.07054 R36 2.91015 -0.00002 -0.00003 -0.00024 -0.00028 2.90987 R37 2.90966 0.00004 0.00008 0.00005 0.00013 2.90978 R38 2.06795 0.00002 0.00002 -0.00001 0.00000 2.06795 R39 2.06559 0.00000 0.00000 0.00005 0.00005 2.06564 R40 3.48081 0.00001 -0.00021 0.00003 -0.00019 3.48062 R41 3.57640 -0.00005 0.00014 -0.00027 -0.00013 3.57627 R42 2.33773 -0.00006 -0.00004 -0.00012 -0.00016 2.33757 R43 2.56096 -0.00007 0.00020 -0.00005 0.00015 2.56110 R44 1.93196 -0.00002 0.00003 -0.00003 -0.00000 1.93196 R45 2.75828 -0.00007 0.00024 -0.00029 -0.00005 2.75823 R46 2.06796 0.00003 -0.00010 0.00006 -0.00004 2.06792 R47 2.91311 -0.00002 -0.00004 -0.00003 -0.00007 2.91304 R48 2.92002 0.00004 -0.00018 0.00011 -0.00006 2.91995 R49 2.06201 -0.00000 0.00002 -0.00001 0.00001 2.06203 R50 2.07565 0.00000 0.00006 -0.00002 0.00003 2.07568 R51 2.82726 -0.00000 -0.00000 -0.00001 -0.00001 2.82725 R52 2.62413 -0.00003 -0.00011 0.00003 -0.00008 2.62405 R53 2.59440 0.00005 0.00008 -0.00005 0.00004 2.59444 R54 1.90669 0.00000 -0.00001 0.00001 0.00000 1.90669 R55 2.57165 -0.00004 0.00009 -0.00008 0.00001 2.57166 R56 2.04007 -0.00000 0.00001 -0.00001 -0.00001 2.04006 R57 2.49408 0.00000 -0.00000 0.00002 0.00002 2.49410 R58 2.60631 0.00003 -0.00005 0.00007 0.00002 2.60632 R59 3.85104 -0.00002 -0.00025 0.00003 -0.00022 3.85083 R60 2.03882 0.00000 0.00001 0.00001 0.00002 2.03884 R61 2.33193 0.00006 -0.00009 0.00008 -0.00001 2.33192 R62 2.56861 -0.00012 0.00017 -0.00011 0.00007 2.56868 R63 3.81821 -0.00009 0.00031 -0.00009 0.00021 3.81842 R64 3.86060 0.00001 0.00023 -0.00016 0.00006 3.86067 R65 3.85044 0.00007 -0.00000 0.00002 0.00002 3.85045 R66 3.81160 0.00006 0.00013 -0.00014 -0.00001 3.81160 R67 2.63809 0.00009 0.00002 0.00006 0.00008 2.63817 R68 2.63415 -0.00013 -0.00013 0.00002 -0.00012 2.63403 R69 2.06149 0.00002 -0.00006 0.00006 -0.00000 2.06149 R70 2.62077 -0.00002 -0.00039 0.00034 -0.00005 2.62072 R71 2.64538 0.00003 0.00023 -0.00014 0.00009 2.64547 R72 2.04935 0.00008 -0.00006 0.00009 0.00003 2.04937 R73 2.64052 0.00001 -0.00019 0.00015 -0.00004 2.64048 R74 2.63666 0.00004 0.00024 -0.00023 0.00001 2.63667 R75 2.05087 0.00001 0.00003 -0.00003 -0.00000 2.05087 R76 2.64425 -0.00006 -0.00008 0.00004 -0.00004 2.64421 R77 2.62335 -0.00003 0.00007 -0.00005 0.00002 2.62337 R78 2.05012 -0.00001 0.00001 -0.00001 -0.00000 2.05012 R79 2.58950 0.00001 -0.00032 0.00024 -0.00008 2.58942 R80 2.59801 -0.00007 0.00017 -0.00017 -0.00000 2.59801 R81 2.76948 -0.00033 -0.00037 0.00008 -0.00029 2.76918 R82 2.58449 0.00023 0.00021 -0.00004 0.00017 2.58466 R83 2.84213 -0.00004 0.00034 -0.00025 0.00009 2.84222 R84 2.76201 -0.00031 0.00058 -0.00058 0.00000 2.76201 R85 2.83781 0.00007 0.00050 -0.00048 0.00002 2.83783 R86 2.07225 -0.00001 0.00025 -0.00045 -0.00020 2.07205 R87 2.07256 -0.00007 -0.00063 0.00035 -0.00028 2.07228 R88 2.08055 0.00016 0.00058 -0.00018 0.00041 2.08096 R89 2.92467 0.00014 0.00023 -0.00003 0.00021 2.92488 R90 2.06883 -0.00009 0.00015 -0.00025 -0.00010 2.06873 R91 2.07217 0.00001 -0.00001 0.00004 0.00002 2.07220 R92 2.93466 -0.00005 0.00037 -0.00035 0.00002 2.93468 R93 2.07576 -0.00001 -0.00014 0.00007 -0.00007 2.07569 R94 2.06826 -0.00000 -0.00012 0.00009 -0.00004 2.06822 R95 2.36546 0.00013 0.00011 -0.00014 -0.00003 2.36542 R96 2.41668 -0.00000 -0.00013 0.00008 -0.00006 2.41662 R97 2.58940 0.00002 -0.00011 0.00006 -0.00005 2.58935 R98 2.59067 -0.00003 0.00013 -0.00013 -0.00000 2.59067 R99 2.73166 0.00004 -0.00012 0.00016 0.00004 2.73170 R100 2.60967 0.00001 0.00009 -0.00009 -0.00000 2.60967 R101 2.83944 0.00000 0.00009 -0.00007 0.00002 2.83945 R102 2.75677 0.00002 -0.00003 -0.00003 -0.00006 2.75672 R103 2.82671 0.00007 -0.00009 0.00012 0.00003 2.82673 R104 2.07089 -0.00001 -0.00005 0.00000 -0.00005 2.07085 R105 2.07826 0.00000 0.00002 -0.00001 0.00001 2.07828 R106 2.06695 0.00000 0.00002 0.00000 0.00002 2.06698 R107 2.90147 -0.00004 -0.00010 0.00001 -0.00009 2.90138 R108 2.06432 0.00000 0.00003 -0.00002 0.00002 2.06433 R109 2.06636 -0.00001 0.00004 -0.00003 0.00001 2.06637 R110 2.07000 -0.00001 -0.00000 -0.00002 -0.00002 2.06998 R111 2.07271 0.00001 -0.00002 0.00002 0.00000 2.07271 R112 2.59771 0.00001 -0.00007 0.00000 -0.00006 2.59764 R113 2.58074 -0.00003 0.00018 -0.00010 0.00008 2.58082 R114 2.73670 -0.00002 -0.00027 0.00015 -0.00012 2.73658 R115 2.60589 -0.00002 0.00015 -0.00019 -0.00004 2.60584 R116 2.84001 -0.00003 0.00001 -0.00007 -0.00006 2.83995 R117 2.75690 0.00001 -0.00015 0.00016 0.00002 2.75691 R118 2.83137 0.00000 -0.00002 -0.00001 -0.00002 2.83135 R119 2.07604 -0.00001 -0.00006 -0.00002 -0.00008 2.07596 R120 2.07830 -0.00000 0.00003 -0.00000 0.00002 2.07832 R121 2.06658 0.00001 0.00004 -0.00007 -0.00002 2.06655 R122 2.90267 0.00002 -0.00004 0.00004 0.00001 2.90268 R123 2.06205 -0.00000 -0.00003 0.00004 0.00001 2.06206 R124 2.06631 -0.00000 0.00001 -0.00001 -0.00000 2.06631 R125 2.07015 -0.00000 0.00000 0.00000 0.00001 2.07016 R126 2.07263 -0.00000 0.00002 -0.00002 -0.00000 2.07263 R127 2.58823 0.00001 -0.00029 0.00023 -0.00006 2.58817 R128 2.58949 0.00004 0.00016 -0.00018 -0.00002 2.58947 R129 2.75671 -0.00009 -0.00002 0.00002 0.00000 2.75672 R130 2.58417 -0.00002 0.00005 -0.00002 0.00003 2.58420 R131 2.83452 0.00001 0.00006 -0.00003 0.00003 2.83454 R132 2.77342 0.00018 -0.00003 -0.00002 -0.00004 2.77338 R133 2.83667 0.00013 0.00026 -0.00021 0.00006 2.83672 R134 2.07808 0.00000 0.00001 -0.00001 0.00000 2.07809 R135 2.07709 -0.00000 0.00002 -0.00002 -0.00000 2.07709 R136 2.06756 -0.00001 -0.00000 -0.00001 -0.00002 2.06754 R137 2.93234 0.00010 -0.00035 0.00028 -0.00008 2.93226 R138 2.07546 -0.00000 0.00003 -0.00005 -0.00002 2.07544 R139 2.07519 -0.00001 0.00004 -0.00001 0.00003 2.07522 R140 2.97405 0.00001 -0.00015 0.00003 -0.00012 2.97393 R141 2.07397 -0.00000 0.00014 0.00001 0.00014 2.07412 R142 2.07300 0.00001 -0.00010 0.00005 -0.00005 2.07294 R143 2.36612 -0.00002 0.00006 -0.00015 -0.00009 2.36604 R144 2.39210 -0.00008 -0.00001 0.00002 0.00001 2.39211 R145 2.33266 -0.00006 -0.00011 -0.00001 -0.00011 2.33255 R146 2.87312 0.00010 -0.00026 0.00021 -0.00004 2.87307 R147 2.06977 -0.00006 -0.00022 0.00009 -0.00013 2.06964 R148 2.06822 0.00003 0.00021 -0.00005 0.00016 2.06838 R149 2.07853 -0.00001 -0.00003 -0.00008 -0.00011 2.07842 R150 1.91017 0.00006 0.00005 0.00005 0.00010 1.91027 R151 1.90594 0.00004 -0.00015 0.00006 -0.00008 1.90586 R152 2.31201 0.00004 0.00004 0.00003 0.00007 2.31208 R153 2.87841 -0.00002 -0.00006 -0.00001 -0.00007 2.87834 R154 2.06347 0.00003 0.00008 0.00004 0.00012 2.06358 R155 2.06935 -0.00002 -0.00007 -0.00003 -0.00010 2.06925 R156 2.07277 0.00001 -0.00004 0.00002 -0.00002 2.07274 R157 1.93375 0.00002 -0.00001 0.00002 0.00001 1.93376 R158 1.90723 -0.00001 -0.00003 0.00003 -0.00001 1.90722 R159 2.32351 -0.00003 -0.00007 0.00008 0.00000 2.32351 R160 2.86870 -0.00001 0.00013 -0.00007 0.00006 2.86876 R161 2.06920 -0.00006 0.00036 -0.00015 0.00021 2.06941 R162 2.07002 0.00003 0.00021 0.00006 0.00028 2.07030 R163 2.06496 -0.00006 -0.00044 -0.00005 -0.00049 2.06448 R164 1.93006 -0.00002 -0.00008 -0.00002 -0.00010 1.92996 R165 1.91450 -0.00003 -0.00003 0.00002 -0.00002 1.91448 A1 2.07252 -0.00008 -0.00008 0.00014 0.00003 2.07255 A2 2.10348 0.00002 0.00018 -0.00038 -0.00023 2.10325 A3 2.10573 0.00007 -0.00053 0.00012 -0.00045 2.10528 A4 1.91679 0.00005 -0.00006 0.00012 0.00006 1.91685 A5 1.92227 -0.00021 0.00030 -0.00044 -0.00014 1.92212 A6 1.98078 -0.00003 -0.00090 -0.00008 -0.00098 1.97980 A7 1.93328 0.00008 0.00054 0.00012 0.00066 1.93394 A8 1.83536 -0.00000 0.00123 0.00024 0.00147 1.83684 A9 1.87357 0.00012 -0.00107 0.00008 -0.00099 1.87258 A10 1.88010 -0.00007 -0.00040 0.00004 -0.00037 1.87973 A11 1.89354 0.00012 -0.00012 0.00012 -0.00000 1.89354 A12 2.01648 -0.00001 0.00097 -0.00018 0.00078 2.01727 A13 1.87889 0.00001 -0.00009 -0.00014 -0.00023 1.87866 A14 1.85136 -0.00011 -0.00060 -0.00007 -0.00068 1.85068 A15 1.93778 0.00004 0.00016 0.00023 0.00038 1.93816 A16 1.92440 -0.00036 0.00008 -0.00052 -0.00045 1.92395 A17 1.92042 -0.00012 -0.00091 0.00035 -0.00056 1.91986 A18 2.03823 0.00093 0.00128 0.00049 0.00177 2.04000 A19 1.87279 0.00009 -0.00008 -0.00008 -0.00016 1.87264 A20 1.82949 -0.00015 -0.00032 -0.00008 -0.00040 1.82908 A21 1.87001 -0.00044 -0.00011 -0.00021 -0.00032 1.86969 A22 1.74904 0.00024 0.00034 -0.00026 0.00008 1.74912 A23 1.90040 -0.00112 -0.00107 -0.00137 -0.00244 1.89796 A24 1.87781 0.00045 -0.00069 0.00029 -0.00040 1.87741 A25 1.92832 -0.00001 0.00008 0.00005 0.00013 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Maximum Force 0.001120 0.002500 YES RMS Force 0.000113 0.001667 YES Maximum Displacement 0.120416 0.010000 NO RMS Displacement 0.012831 0.006667 NO Predicted change in Energy=-1.479829D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 18:57:00 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.751587 -1.698707 2.540927 2 1 0 16.394949 -2.052160 1.789639 3 6 0 15.021563 -0.465366 2.311524 4 1 0 14.970041 0.113881 3.239491 5 6 0 15.699092 0.352426 1.191718 6 1 0 15.860541 -0.319561 0.338585 7 1 0 15.007895 1.138680 0.868842 8 6 0 17.071356 0.934742 1.536716 9 1 0 17.695731 0.174903 2.009677 10 1 0 17.582277 1.253456 0.624536 11 16 0 17.101946 2.363105 2.703838 12 6 0 16.134182 3.581418 1.749903 13 1 0 15.084387 3.280876 1.698938 14 1 0 16.217061 4.532252 2.280338 15 1 0 16.547756 3.699230 0.744353 16 6 0 13.552197 -0.690295 1.891030 17 8 0 12.695125 0.182091 2.005563 18 7 0 21.595869 10.733904 -0.054807 19 1 0 21.394643 10.647945 -1.046465 20 6 0 21.272147 9.538035 0.723031 21 1 0 20.283867 9.633735 1.184136 22 6 0 21.306709 8.303748 -0.202601 23 1 0 22.309593 8.194942 -0.629092 24 1 0 21.091297 7.401393 0.377230 25 16 0 20.125022 8.364420 -1.601185 26 6 0 22.247161 9.286205 1.885587 27 8 0 21.831779 8.718587 2.899844 28 7 0 21.234024 9.357893 6.106730 29 1 0 20.271457 9.280965 5.804261 30 6 0 21.721021 8.349241 7.030516 31 1 0 21.960311 8.813657 7.993623 32 6 0 20.677519 7.233015 7.220879 33 1 0 20.508460 6.710291 6.274464 34 1 0 21.067310 6.515409 7.947477 35 16 0 19.055396 7.901879 7.781058 36 6 0 23.044084 7.712943 6.566201 37 8 0 23.887232 7.347703 7.394355 38 7 0 23.184867 7.530259 5.230692 39 1 0 22.555936 7.998152 4.574403 40 6 0 24.417927 6.970544 4.685996 41 1 0 24.781155 6.245688 5.420931 42 6 0 24.198147 6.284967 3.322929 43 1 0 23.887398 7.038096 2.597050 44 1 0 25.175041 5.921206 2.976738 45 6 0 23.195770 5.174292 3.320987 46 7 0 23.504116 3.854747 3.624142 47 1 0 24.412971 3.492370 3.870524 48 6 0 22.370427 3.111845 3.502499 49 1 0 22.321247 2.046610 3.670693 50 7 0 21.355693 3.877385 3.147262 51 6 0 21.853694 5.158373 3.032054 52 1 0 21.217079 5.986548 2.762070 53 6 0 25.441342 8.123738 4.584370 54 8 0 25.652224 8.753364 3.544246 55 26 0 19.447587 3.220453 2.864285 56 6 0 20.388143 0.007604 3.617367 57 6 0 20.081024 2.621310 -0.432628 58 6 0 18.519303 6.445498 2.104511 59 6 0 18.848859 3.817935 6.162595 60 7 0 20.115746 1.635643 1.803694 61 6 0 20.365908 0.371604 2.269782 62 6 0 20.619148 -0.558445 1.166040 63 6 0 20.581422 0.193330 0.024055 64 6 0 20.263883 1.558312 0.439080 65 6 0 20.767448 -0.278073 -1.389565 66 6 0 20.714534 -2.052647 1.308819 67 6 0 19.321059 -2.704763 1.477916 68 6 0 18.438915 -2.700543 0.199831 69 8 0 19.005622 -2.878054 -0.902056 70 8 0 17.180663 -2.562279 0.381675 71 7 0 19.314988 4.334249 1.156762 72 6 0 19.646093 3.910625 -0.103565 73 6 0 19.464742 4.972477 -1.067518 74 6 0 19.009750 6.066559 -0.358247 75 6 0 18.930863 5.644702 1.035985 76 6 0 19.736218 4.846966 -2.540025 77 6 0 18.644443 7.426957 -0.861649 78 6 0 17.550281 7.447160 -1.938532 79 7 0 18.753085 4.812882 3.928963 80 6 0 18.444782 6.061548 3.443837 81 6 0 18.060757 6.948648 4.522108 82 6 0 18.136276 6.203797 5.680126 83 6 0 18.586069 4.873989 5.283048 84 6 0 17.706660 8.397819 4.340357 85 6 0 17.858208 6.605937 7.096396 86 6 0 16.444270 7.150947 7.347666 87 7 0 19.597903 2.130544 4.554798 88 6 0 19.326237 2.558245 5.827226 89 6 0 19.618757 1.508696 6.797254 90 6 0 20.076700 0.431949 6.089470 91 6 0 20.041602 0.840157 4.680212 92 6 0 19.421175 1.640025 8.278348 93 6 0 20.533055 -0.906746 6.592485 94 6 0 19.591562 -2.096911 6.268716 95 6 0 20.169296 -3.126072 5.227710 96 8 0 19.444380 -4.128155 5.032869 97 8 0 21.281751 -2.837354 4.697177 98 1 0 19.984628 2.485744 8.698545 99 1 0 18.364575 1.800769 8.535024 100 1 0 19.747470 0.734409 8.798386 101 1 0 18.443495 8.904326 3.702122 102 1 0 16.726152 8.529668 3.859961 103 1 0 17.679896 8.928326 5.296259 104 1 0 20.611273 4.215012 -2.729206 105 1 0 18.892739 4.387949 -3.076082 106 1 0 19.933119 5.821918 -2.995100 107 1 0 20.372941 -1.296420 -1.487550 108 1 0 20.230114 0.357658 -2.103469 109 1 0 21.828158 -0.272688 -1.685376 110 1 0 19.353026 -2.656123 7.182530 111 1 0 18.627756 -1.742530 5.882968 112 1 0 16.240757 8.049882 6.759349 113 1 0 15.712925 6.386747 7.062691 114 1 0 16.297438 7.391320 8.407668 115 1 0 17.849094 6.890860 -2.831240 116 1 0 16.647986 6.974018 -1.536200 117 1 0 17.302522 8.473712 -2.234913 118 1 0 19.472139 -3.747362 1.788813 119 1 0 18.786897 -2.231416 2.307643 120 1 0 21.494136 -1.168601 6.129926 121 1 0 20.696696 -0.832382 7.675834 122 1 0 21.178840 -2.479829 0.414190 123 1 0 21.319919 -2.323387 2.182118 124 1 0 18.674992 3.990482 7.219454 125 1 0 18.232723 7.468897 1.884629 126 1 0 20.262120 2.420866 -1.482927 127 1 0 20.697375 -1.008307 3.867064 128 1 0 17.991312 5.738928 7.745457 129 1 0 18.306425 8.050142 -0.030555 130 6 0 15.544203 -2.429788 3.677853 131 8 0 14.753253 -2.077871 4.557700 132 6 0 16.344173 -3.720333 3.755618 133 1 0 15.725949 -4.480752 4.244529 134 1 0 16.647266 -4.065431 2.762108 135 1 0 17.261497 -3.606316 4.351595 136 7 0 13.312974 -1.892206 1.295354 137 1 0 14.029165 -2.605328 1.315063 138 1 0 12.362367 -2.133905 1.060674 139 6 0 21.439418 11.987140 0.490690 140 8 0 21.309552 12.173418 1.692933 141 6 0 21.444944 13.131797 -0.514159 142 1 0 21.855055 14.022137 -0.032944 143 1 0 22.022841 12.900206 -1.414947 144 1 0 20.414204 13.353810 -0.816419 145 7 0 23.538239 9.606252 1.667637 146 1 0 24.259621 9.377947 2.356570 147 1 0 23.787825 10.126287 0.839464 148 6 0 21.912441 10.531744 5.926735 149 8 0 23.032798 10.706248 6.402281 150 6 0 21.200752 11.575202 5.084550 151 1 0 21.425222 11.431395 4.022409 152 1 0 20.112433 11.535872 5.203938 153 1 0 21.563407 12.563008 5.378181 154 7 0 26.070512 8.395040 5.758338 155 1 0 25.621795 8.045746 6.606680 156 1 0 26.528014 9.297214 5.814383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333830 0.0149025 0.0134806 Leave Link 202 at Tue Apr 1 18:57:00 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18754.1361208248 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 18:57:01 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75191 LenP2D= 218445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1330 1327 1327 1330 1330 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 18:57:04 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 18:57:04 2025, MaxMem= 4026531840 cpu: 2.3 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000141 0.001049 -0.006389 Rot= 1.000000 0.000034 0.000087 0.000035 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99005015528 Leave Link 401 at Tue Apr 1 18:57:15 2025, MaxMem= 4026531840 cpu: 188.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87980003968 DIIS: error= 8.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87980003968 IErMin= 1 ErrMin= 8.02D-04 ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-04 BMatP= 6.46D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.828 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=3.85D-03 OVMax= 3.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.01D-05 CP: 1.00D+00 E= -5072.88094902018 Delta-E= -0.001148980500 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88094902018 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 6.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.691D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.690D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=5.31D-04 DE=-1.15D-03 OVMax= 8.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.20D-06 CP: 1.00D+00 1.08D+00 E= -5072.88095671373 Delta-E= -0.000007693554 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88095671373 IErMin= 3 ErrMin= 7.45D-05 ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.593D+00 0.451D+00 Coeff: -0.433D-01 0.593D+00 0.451D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=2.64D-04 DE=-7.69D-06 OVMax= 1.25D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.09D+00 4.88D-01 E= -5072.88096127699 Delta-E= -0.000004563259 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88096127699 IErMin= 4 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 6.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.213D+00 0.327D+00 0.477D+00 Coeff: -0.171D-01 0.213D+00 0.327D+00 0.477D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.29D-04 DE=-4.56D-06 OVMax= 9.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.95D-07 CP: 1.00D+00 1.09D+00 6.50D-01 4.88D-01 E= -5072.88096286490 Delta-E= -0.000001587912 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88096286490 IErMin= 5 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-02 0.848D-01 0.182D+00 0.341D+00 0.400D+00 Coeff: -0.725D-02 0.848D-01 0.182D+00 0.341D+00 0.400D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.26D-07 MaxDP=6.00D-05 DE=-1.59D-06 OVMax= 4.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.09D+00 6.30D-01 6.51D-01 4.78D-01 E= -5072.88096319847 Delta-E= -0.000000333563 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88096319847 IErMin= 6 ErrMin= 6.82D-06 ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-03 0.509D-02 0.472D-01 0.131D+00 0.319D+00 0.498D+00 Coeff: -0.822D-03 0.509D-02 0.472D-01 0.131D+00 0.319D+00 0.498D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=5.72D-05 DE=-3.34D-07 OVMax= 1.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.10D+00 6.50D-01 6.47D-01 6.58D-01 CP: 7.31D-01 E= -5072.88096327658 Delta-E= -0.000000078111 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88096327658 IErMin= 7 ErrMin= 6.47D-06 ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 7.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.804D-02 0.121D-01 0.577D-01 0.202D+00 0.405D+00 Coeff-Com: 0.331D+00 Coeff: 0.355D-03-0.804D-02 0.121D-01 0.577D-01 0.202D+00 0.405D+00 Coeff: 0.331D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=4.18D-05 DE=-7.81D-08 OVMax= 7.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.10D+00 6.54D-01 6.50D-01 7.00D-01 CP: 8.56D-01 8.13D-01 E= -5072.88096329491 Delta-E= -0.000000018328 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88096329491 IErMin= 8 ErrMin= 4.53D-06 ErrMax= 4.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-03-0.112D-01-0.973D-02-0.420D-03 0.688D-01 0.205D+00 Coeff-Com: 0.356D+00 0.390D+00 Coeff: 0.772D-03-0.112D-01-0.973D-02-0.420D-03 0.688D-01 0.205D+00 Coeff: 0.356D+00 0.390D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=3.26D-05 DE=-1.83D-08 OVMax= 6.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.74D-08 CP: 1.00D+00 1.10D+00 6.55D-01 6.65D-01 7.22D-01 CP: 9.86D-01 1.10D+00 8.69D-01 E= -5072.88096331248 Delta-E= -0.000000017571 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88096331248 IErMin= 9 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.361D-02-0.123D-01-0.283D-01-0.521D-01-0.604D-01 Coeff-Com: 0.776D-01 0.254D+00 0.824D+00 Coeff: 0.343D-03-0.361D-02-0.123D-01-0.283D-01-0.521D-01-0.604D-01 Coeff: 0.776D-01 0.254D+00 0.824D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=4.50D-05 DE=-1.76D-08 OVMax= 8.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 1.10D+00 6.58D-01 6.74D-01 7.76D-01 CP: 1.13D+00 1.51D+00 1.26D+00 1.18D+00 E= -5072.88096332327 Delta-E= -0.000000010790 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88096332327 IErMin=10 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.392D-02-0.511D-02-0.260D-01-0.937D-01-0.189D+00 Coeff-Com: -0.162D+00-0.163D-01 0.770D+00 0.718D+00 Coeff: -0.170D-03 0.392D-02-0.511D-02-0.260D-01-0.937D-01-0.189D+00 Coeff: -0.162D+00-0.163D-01 0.770D+00 0.718D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=4.35D-05 DE=-1.08D-08 OVMax= 8.82D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.73D-08 CP: 1.00D+00 1.10D+00 6.62D-01 6.84D-01 8.22D-01 CP: 1.30D+00 1.87D+00 1.72D+00 1.88D+00 7.66D-01 E= -5072.88096332976 Delta-E= -0.000000006490 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88096332976 IErMin=11 ErrMin= 6.30D-07 ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-03 0.482D-02 0.726D-03-0.105D-01-0.585D-01-0.136D+00 Coeff-Com: -0.166D+00-0.114D+00 0.334D+00 0.599D+00 0.547D+00 Coeff: -0.280D-03 0.482D-02 0.726D-03-0.105D-01-0.585D-01-0.136D+00 Coeff: -0.166D+00-0.114D+00 0.334D+00 0.599D+00 0.547D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=2.18D-05 DE=-6.49D-09 OVMax= 4.62D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.10D+00 6.64D-01 6.90D-01 8.42D-01 CP: 1.38D+00 2.08D+00 1.93D+00 2.15D+00 1.24D+00 CP: 6.02D-01 E= -5072.88096333219 Delta-E= -0.000000002437 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88096333219 IErMin=12 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 5.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.277D-02 0.200D-02-0.130D-02-0.213D-01-0.583D-01 Coeff-Com: -0.873D-01-0.847D-01 0.644D-01 0.280D+00 0.421D+00 0.483D+00 Coeff: -0.175D-03 0.277D-02 0.200D-02-0.130D-02-0.213D-01-0.583D-01 Coeff: -0.873D-01-0.847D-01 0.644D-01 0.280D+00 0.421D+00 0.483D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=6.94D-06 DE=-2.44D-09 OVMax= 1.58D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.21D-09 CP: 1.00D+00 1.10D+00 6.64D-01 6.91D-01 8.50D-01 CP: 1.40D+00 2.14D+00 2.00D+00 2.28D+00 1.25D+00 CP: 8.92D-01 6.95D-01 E= -5072.88096333222 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88096333222 IErMin=13 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-04 0.483D-03 0.114D-02 0.208D-02 0.192D-02-0.133D-02 Coeff-Com: -0.123D-01-0.239D-01-0.494D-01 0.206D-01 0.126D+00 0.322D+00 Coeff-Com: 0.612D+00 Coeff: -0.385D-04 0.483D-03 0.114D-02 0.208D-02 0.192D-02-0.133D-02 Coeff: -0.123D-01-0.239D-01-0.494D-01 0.206D-01 0.126D+00 0.322D+00 Coeff: 0.612D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=3.01D-06 DE=-2.18D-11 OVMax= 6.85D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.97D-09 CP: 1.00D+00 1.10D+00 6.64D-01 6.91D-01 8.53D-01 CP: 1.41D+00 2.16D+00 2.03D+00 2.31D+00 1.32D+00 CP: 9.20D-01 9.02D-01 8.77D-01 E= -5072.88096333207 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88096333222 IErMin=14 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.316D-03 0.283D-03 0.158D-02 0.587D-02 0.120D-01 Coeff-Com: 0.118D-01 0.333D-02-0.447D-01-0.492D-01-0.153D-01 0.952D-01 Coeff-Com: 0.395D+00 0.585D+00 Coeff: 0.143D-04-0.316D-03 0.283D-03 0.158D-02 0.587D-02 0.120D-01 Coeff: 0.118D-01 0.333D-02-0.447D-01-0.492D-01-0.153D-01 0.952D-01 Coeff: 0.395D+00 0.585D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=1.31D-06 DE= 1.42D-10 OVMax= 2.75D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.78D-09 CP: 1.00D+00 1.10D+00 6.64D-01 6.91D-01 8.53D-01 CP: 1.42D+00 2.17D+00 2.04D+00 2.33D+00 1.33D+00 CP: 9.59D-01 9.63D-01 1.12D+00 1.01D+00 E= -5072.88096333233 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 5.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88096333233 IErMin=15 ErrMin= 5.22D-08 ErrMax= 5.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 6.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.279D-03-0.654D-04 0.481D-03 0.297D-02 0.710D-02 Coeff-Com: 0.923D-02 0.666D-02-0.155D-01-0.325D-01-0.340D-01-0.108D-01 Coeff-Com: 0.105D+00 0.337D+00 0.625D+00 Coeff: 0.159D-04-0.279D-03-0.654D-04 0.481D-03 0.297D-02 0.710D-02 Coeff: 0.923D-02 0.666D-02-0.155D-01-0.325D-01-0.340D-01-0.108D-01 Coeff: 0.105D+00 0.337D+00 0.625D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=7.75D-07 DE=-2.58D-10 OVMax= 1.67D-06 SCF Done: E(RB3LYP) = -5072.88096333 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0158 KE= 4.994045585455D+03 PE=-4.949201234308D+04 EE= 2.067094967347D+04 Leave Link 502 at Tue Apr 1 19:03:03 2025, MaxMem= 4026531840 cpu: 6256.7 elap: 348.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 19:03:03 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75191 LenP2D= 218445. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 19:03:04 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 19:03:04 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 19:04:23 2025, MaxMem= 4026531840 cpu: 1415.2 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.03317403D+01 7.55696426D-01-1.32107895D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000221028 0.000167182 -0.000004410 2 1 -0.000153769 0.000154515 0.000127845 3 6 -0.000019028 0.000010919 -0.000046452 4 1 0.000004351 -0.000048352 -0.000034079 5 6 -0.000043025 0.000004750 0.000105246 6 1 0.000049778 0.000018039 0.000014001 7 1 0.000048525 0.000015744 -0.000005947 8 6 0.000126060 -0.000074867 -0.000033183 9 1 0.000003574 -0.000002018 -0.000084478 10 1 0.000004447 0.000058157 -0.000014191 11 16 -0.000076432 0.000105044 0.000023581 12 6 0.000005332 -0.000001329 -0.000009456 13 1 0.000004386 -0.000004459 0.000007201 14 1 -0.000007170 0.000003954 -0.000009619 15 1 0.000008663 -0.000002233 -0.000015982 16 6 -0.000051722 -0.000348536 -0.000094607 17 8 -0.000027149 0.000112676 -0.000025680 18 7 0.000095259 0.000074113 0.000051448 19 1 -0.000080147 -0.000027562 -0.000026329 20 6 0.000015409 0.000152578 -0.000005963 21 1 -0.000038062 -0.000055986 -0.000015196 22 6 0.000041554 -0.000053390 0.000124249 23 1 -0.000061270 0.000006107 -0.000000762 24 1 -0.000022618 0.000006733 0.000017078 25 16 0.000020371 0.000019244 -0.000110576 26 6 0.000008267 -0.000143576 -0.000128809 27 8 -0.000004952 0.000079555 0.000098768 28 7 0.000112129 -0.000276789 -0.000290619 29 1 -0.000087346 0.000092955 0.000088771 30 6 -0.000124413 0.000023300 0.000095567 31 1 -0.000032111 -0.000064080 0.000065088 32 6 0.000020949 0.000042826 -0.000039040 33 1 -0.000015310 -0.000011996 0.000000102 34 1 0.000017050 0.000021504 0.000027801 35 16 -0.000066035 -0.000059615 -0.000003585 36 6 0.000053900 -0.000015841 -0.000007733 37 8 0.000050430 0.000061853 -0.000100069 38 7 0.000082566 -0.000002630 0.000046205 39 1 0.000002851 -0.000015658 0.000006304 40 6 -0.000142919 0.000006110 -0.000077748 41 1 0.000018866 -0.000026101 0.000013420 42 6 0.000017931 0.000002117 0.000019201 43 1 0.000000695 0.000000067 0.000002127 44 1 0.000010987 -0.000006939 0.000022814 45 6 0.000012695 0.000013249 -0.000029725 46 7 -0.000005859 -0.000003836 -0.000053743 47 1 -0.000004069 0.000000549 0.000017933 48 6 -0.000017621 -0.000024995 0.000037883 49 1 0.000010639 0.000001070 -0.000009119 50 7 -0.000016427 0.000030826 -0.000055327 51 6 -0.000005312 -0.000011274 0.000001403 52 1 0.000009584 -0.000004472 -0.000001709 53 6 0.000056228 0.000046269 0.000291747 54 8 0.000071498 0.000011187 -0.000064140 55 26 0.000052790 -0.000085904 0.000084699 56 6 -0.000060240 0.000086305 0.000070377 57 6 -0.000028733 0.000000556 0.000065380 58 6 -0.000005275 0.000023974 0.000025181 59 6 -0.000001863 0.000008493 0.000010510 60 7 -0.000137618 0.000103191 -0.000138804 61 6 -0.000116716 -0.000120157 -0.000163403 62 6 -0.000074961 -0.000180452 0.000107153 63 6 -0.000219107 0.000871061 -0.000192642 64 6 0.000407533 -0.000360922 0.000128357 65 6 0.000262666 -0.000411578 0.000159384 66 6 -0.000011438 -0.000010886 0.000017083 67 6 -0.000036751 0.000059541 -0.000035661 68 6 -0.000088987 -0.000155978 0.000070002 69 8 0.000123432 0.000190491 -0.000063631 70 8 -0.000076445 -0.000007413 0.000113482 71 7 0.000021981 0.000093754 0.000040805 72 6 0.000002138 -0.000080876 0.000030843 73 6 0.000027901 -0.000002409 -0.000055651 74 6 -0.000015234 -0.000041647 -0.000006938 75 6 -0.000081901 -0.000090199 -0.000048881 76 6 -0.000029288 0.000000983 0.000001214 77 6 0.000027820 0.000063290 0.000003975 78 6 0.000016699 -0.000036209 0.000016028 79 7 -0.000109389 -0.000025460 0.000058025 80 6 0.000045616 0.000007809 -0.000023847 81 6 -0.000026713 -0.000000196 0.000025669 82 6 0.000023941 0.000032523 -0.000007442 83 6 0.000034846 -0.000000980 -0.000006340 84 6 0.000007130 -0.000004044 -0.000008962 85 6 0.000077553 0.000050018 0.000001538 86 6 -0.000011032 0.000005230 -0.000003801 87 7 0.000022809 0.000040471 -0.000012269 88 6 -0.000023894 -0.000011542 0.000003292 89 6 0.000010349 -0.000000362 0.000018878 90 6 -0.000050583 -0.000006002 0.000013948 91 6 0.000089959 0.000001191 -0.000050467 92 6 0.000003937 0.000003899 -0.000001414 93 6 0.000039427 0.000019322 -0.000026924 94 6 -0.000009411 0.000009490 0.000055176 95 6 0.000061231 -0.000157210 0.000037309 96 8 -0.000050746 0.000059573 -0.000003870 97 8 -0.000006830 -0.000026861 0.000057183 98 1 0.000000706 0.000000198 -0.000001520 99 1 -0.000000515 -0.000003312 -0.000003699 100 1 -0.000004544 0.000001947 0.000004228 101 1 0.000014987 -0.000012047 0.000009407 102 1 0.000002059 -0.000008885 -0.000000509 103 1 -0.000005074 0.000002070 -0.000002354 104 1 -0.000001545 0.000006560 -0.000005246 105 1 -0.000003056 0.000007641 -0.000000624 106 1 0.000013435 0.000002561 0.000002920 107 1 -0.000221080 0.000080402 -0.000068568 108 1 -0.000059366 -0.000037921 -0.000009591 109 1 0.000063208 0.000079393 -0.000045824 110 1 0.000000382 -0.000026585 -0.000038711 111 1 -0.000007080 0.000025642 0.000004230 112 1 -0.000005743 0.000000973 0.000005259 113 1 0.000003493 0.000001534 0.000000107 114 1 -0.000000492 0.000001473 -0.000004194 115 1 -0.000006184 0.000017666 0.000009749 116 1 0.000005889 0.000010319 0.000008652 117 1 -0.000008848 0.000002708 -0.000014567 118 1 -0.000005855 -0.000030548 -0.000066916 119 1 0.000027002 0.000038501 0.000003040 120 1 -0.000003923 0.000013205 -0.000022372 121 1 -0.000025356 0.000007531 -0.000009956 122 1 0.000019018 -0.000025155 0.000093634 123 1 0.000011336 -0.000002762 -0.000018865 124 1 -0.000012264 -0.000003314 -0.000002050 125 1 -0.000003862 0.000002944 -0.000011422 126 1 0.000007275 -0.000021407 -0.000085765 127 1 0.000024853 -0.000028303 -0.000006158 128 1 -0.000006422 -0.000008842 0.000000935 129 1 -0.000017118 -0.000024414 0.000009024 130 6 -0.000073686 -0.000143992 -0.000150185 131 8 0.000006045 0.000023307 0.000012813 132 6 -0.000082936 -0.000114403 0.000075652 133 1 0.000044706 0.000089177 0.000049926 134 1 0.000055339 0.000042289 0.000004008 135 1 0.000032747 -0.000149305 -0.000022006 136 7 0.000154783 0.000196348 0.000220717 137 1 -0.000028729 -0.000070781 -0.000086475 138 1 -0.000014735 -0.000016772 -0.000022622 139 6 -0.000032310 -0.000107707 -0.000089628 140 8 -0.000059956 0.000045812 0.000046189 141 6 0.000094494 -0.000087500 -0.000048435 142 1 0.000009300 0.000033638 -0.000005841 143 1 -0.000002019 0.000055445 0.000002772 144 1 -0.000022636 -0.000006086 0.000067620 145 7 -0.000046148 -0.000043822 -0.000093800 146 1 0.000004512 0.000035360 0.000037254 147 1 -0.000008966 0.000063732 0.000038840 148 6 -0.000045786 0.000261651 0.000217308 149 8 0.000005921 -0.000109770 -0.000061642 150 6 0.000263499 0.000127739 -0.000268796 151 1 -0.000052009 -0.000052660 0.000060367 152 1 -0.000008796 -0.000071343 0.000114027 153 1 -0.000083174 0.000006228 0.000006063 154 7 -0.000104076 -0.000022398 -0.000096163 155 1 0.000034224 -0.000018758 -0.000010519 156 1 -0.000024763 -0.000005732 -0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871061 RMS 0.000087473 Leave Link 716 at Tue Apr 1 19:04:23 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661865 RMS 0.000083169 Search for a local minimum. Step number 54 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83169D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 DE= -1.85D-05 DEPred=-1.48D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 9.4652D-01 3.7942D-01 Trust test= 1.25D+00 RLast= 1.26D-01 DXMaxT set to 5.63D-01 ITU= 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 ITU= 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00021 0.00069 0.00090 0.00227 0.00241 Eigenvalues --- 0.00259 0.00268 0.00270 0.00307 0.00321 Eigenvalues --- 0.00334 0.00351 0.00375 0.00398 0.00465 Eigenvalues --- 0.00514 0.00531 0.00557 0.00626 0.00658 Eigenvalues --- 0.00700 0.00759 0.00769 0.00773 0.00782 Eigenvalues --- 0.00843 0.00909 0.00949 0.01011 0.01033 Eigenvalues --- 0.01077 0.01132 0.01173 0.01231 0.01246 Eigenvalues --- 0.01287 0.01359 0.01373 0.01388 0.01400 Eigenvalues --- 0.01421 0.01453 0.01458 0.01494 0.01525 Eigenvalues --- 0.01542 0.01553 0.01564 0.01586 0.01604 Eigenvalues --- 0.01620 0.01635 0.01684 0.01721 0.01760 Eigenvalues --- 0.01860 0.01862 0.01874 0.01922 0.01941 Eigenvalues --- 0.01955 0.01962 0.01981 0.02003 0.02015 Eigenvalues --- 0.02032 0.02057 0.02068 0.02100 0.02127 Eigenvalues --- 0.02141 0.02150 0.02173 0.02183 0.02207 Eigenvalues --- 0.02227 0.02260 0.02282 0.02286 0.02383 Eigenvalues --- 0.02415 0.02451 0.02495 0.02624 0.02741 Eigenvalues --- 0.02843 0.02924 0.02996 0.03086 0.03233 Eigenvalues --- 0.03402 0.03569 0.03603 0.03636 0.03716 Eigenvalues --- 0.03935 0.03978 0.04209 0.04294 0.04337 Eigenvalues --- 0.04491 0.04614 0.04662 0.04717 0.04765 Eigenvalues --- 0.04821 0.04865 0.04931 0.05031 0.05074 Eigenvalues --- 0.05133 0.05154 0.05190 0.05349 0.05354 Eigenvalues --- 0.05366 0.05409 0.05454 0.05539 0.05648 Eigenvalues --- 0.05671 0.05673 0.05683 0.05718 0.05827 Eigenvalues --- 0.05873 0.06005 0.06075 0.06235 0.06425 Eigenvalues --- 0.06506 0.06636 0.06696 0.06826 0.06899 Eigenvalues --- 0.06986 0.07008 0.07012 0.07043 0.07055 Eigenvalues --- 0.07069 0.07077 0.07171 0.07183 0.07187 Eigenvalues --- 0.07205 0.07240 0.07374 0.07428 0.07460 Eigenvalues --- 0.07492 0.07526 0.07861 0.08028 0.08364 Eigenvalues --- 0.08548 0.08928 0.09116 0.09185 0.09659 Eigenvalues --- 0.09713 0.09778 0.09803 0.09862 0.10038 Eigenvalues --- 0.10368 0.10908 0.11224 0.11559 0.11655 Eigenvalues --- 0.11870 0.12229 0.12629 0.13009 0.13196 Eigenvalues --- 0.13253 0.13365 0.13477 0.13537 0.13595 Eigenvalues --- 0.13686 0.14190 0.14356 0.14660 0.15284 Eigenvalues --- 0.15435 0.15607 0.15786 0.15843 0.15890 Eigenvalues --- 0.15900 0.15926 0.15957 0.15973 0.15984 Eigenvalues --- 0.15990 0.15993 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16008 0.16011 0.16014 0.16020 0.16025 Eigenvalues --- 0.16043 0.16051 0.16059 0.16080 0.16113 Eigenvalues --- 0.16126 0.16174 0.16220 0.16359 0.16399 Eigenvalues --- 0.16462 0.16666 0.17103 0.17498 0.17674 Eigenvalues --- 0.17951 0.18090 0.18179 0.18629 0.18930 Eigenvalues --- 0.19027 0.19297 0.19426 0.19558 0.19949 Eigenvalues --- 0.19957 0.20247 0.20518 0.20960 0.21156 Eigenvalues --- 0.21341 0.21875 0.22312 0.22473 0.22591 Eigenvalues --- 0.22676 0.22830 0.22869 0.22903 0.23027 Eigenvalues --- 0.23444 0.23475 0.23576 0.23659 0.23723 Eigenvalues --- 0.23792 0.23849 0.23965 0.24216 0.24219 Eigenvalues --- 0.24332 0.24404 0.24458 0.24691 0.24781 Eigenvalues --- 0.24823 0.24857 0.24882 0.24916 0.24931 Eigenvalues --- 0.24951 0.24958 0.24962 0.24975 0.24984 Eigenvalues --- 0.24989 0.25004 0.25022 0.25038 0.25095 Eigenvalues --- 0.25153 0.25305 0.25350 0.25536 0.26040 Eigenvalues --- 0.26242 0.26586 0.26965 0.27000 0.27440 Eigenvalues --- 0.27635 0.28009 0.28202 0.28236 0.28414 Eigenvalues --- 0.28498 0.28640 0.28690 0.28725 0.29153 Eigenvalues --- 0.29602 0.29633 0.29938 0.30511 0.30607 Eigenvalues --- 0.30784 0.31300 0.31572 0.31607 0.31800 Eigenvalues --- 0.32061 0.32360 0.32436 0.32460 0.32515 Eigenvalues --- 0.32618 0.32799 0.33028 0.33561 0.33743 Eigenvalues --- 0.33866 0.33885 0.33895 0.33929 0.33932 Eigenvalues --- 0.33951 0.33956 0.33961 0.33973 0.33982 Eigenvalues --- 0.33987 0.34018 0.34045 0.34129 0.34143 Eigenvalues --- 0.34167 0.34174 0.34210 0.34225 0.34236 Eigenvalues --- 0.34245 0.34262 0.34275 0.34295 0.34309 Eigenvalues --- 0.34326 0.34335 0.34346 0.34350 0.34356 Eigenvalues --- 0.34368 0.34376 0.34381 0.34410 0.34422 Eigenvalues --- 0.34425 0.34432 0.34446 0.34448 0.34459 Eigenvalues --- 0.34463 0.34522 0.34523 0.34549 0.34571 Eigenvalues --- 0.34606 0.34610 0.34646 0.34672 0.34688 Eigenvalues --- 0.34714 0.34738 0.34825 0.34913 0.35016 Eigenvalues --- 0.35033 0.35432 0.35573 0.35592 0.35645 Eigenvalues --- 0.36111 0.36133 0.36222 0.36324 0.36653 Eigenvalues --- 0.37335 0.37563 0.37683 0.37857 0.38703 Eigenvalues --- 0.38981 0.39370 0.39754 0.40792 0.41147 Eigenvalues --- 0.41771 0.41930 0.42325 0.43424 0.43823 Eigenvalues --- 0.44338 0.44678 0.44913 0.45212 0.45338 Eigenvalues --- 0.45432 0.45502 0.45943 0.45985 0.46020 Eigenvalues --- 0.46074 0.46200 0.46385 0.47030 0.47738 Eigenvalues --- 0.48398 0.48523 0.48704 0.48973 0.49058 Eigenvalues --- 0.49325 0.49562 0.50283 0.51309 0.51340 Eigenvalues --- 0.52096 0.52599 0.52653 0.53084 0.53618 Eigenvalues --- 0.54479 0.55023 0.58545 0.60191 0.66460 Eigenvalues --- 0.72467 0.74559 0.78135 0.82620 0.83622 Eigenvalues --- 0.85426 0.88379 0.89767 0.91013 0.91259 Eigenvalues --- 0.91597 0.92256 0.93095 1.43424 1.59959 Eigenvalues --- 5.32809 26.49620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 RFO step: Lambda=-4.78446663D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -1.85D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1078429025D-01 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 2.57D-05 Info= 0 Equed=N FErr= 3.26D-12 BErr= 2.52D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.24425 -0.57725 -0.15709 -0.62415 -0.18134 RFO-DIIS coefs: 0.08029 0.21530 Iteration 1 RMS(Cart)= 0.02775556 RMS(Int)= 0.00051520 Iteration 2 RMS(Cart)= 0.00062292 RMS(Int)= 0.00002189 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002188 ITry= 1 IFail=0 DXMaxC= 2.69D-01 DCOld= 1.00D+10 DXMaxT= 5.63D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98491 -0.00024 -0.00009 -0.00013 -0.00021 1.98470 R2 2.74283 -0.00002 0.00043 -0.00055 -0.00012 2.74271 R3 2.58422 0.00011 0.00044 -0.00027 0.00017 2.58439 R4 2.06949 -0.00005 -0.00037 -0.00012 -0.00049 2.06900 R5 2.91643 0.00002 -0.00005 0.00007 0.00001 2.91644 R6 2.91927 -0.00001 0.00015 0.00018 0.00033 2.91960 R7 2.07480 -0.00001 -0.00000 0.00001 0.00001 2.07481 R8 2.07026 -0.00002 0.00034 -0.00006 0.00028 2.07054 R9 2.89148 -0.00011 -0.00015 0.00008 -0.00006 2.89142 R10 2.06222 -0.00003 0.00007 -0.00013 -0.00006 2.06215 R11 2.06551 0.00003 -0.00006 0.00004 -0.00002 2.06549 R12 3.48619 0.00007 -0.00112 0.00050 -0.00062 3.48557 R13 3.44886 0.00001 -0.00002 0.00007 0.00005 3.44891 R14 4.72916 -0.00019 0.00525 -0.00037 0.00488 4.73404 R15 2.06577 -0.00000 0.00001 0.00000 0.00001 2.06578 R16 2.06345 -0.00000 -0.00000 0.00001 0.00001 2.06346 R17 2.06669 0.00002 -0.00002 0.00001 -0.00001 2.06667 R18 2.32117 0.00010 -0.00000 0.00006 0.00006 2.32123 R19 2.57492 -0.00016 -0.00007 -0.00030 -0.00037 2.57455 R20 1.91904 0.00004 0.00035 -0.00007 0.00028 1.91932 R21 2.76439 -0.00002 0.00042 -0.00036 0.00006 2.76444 R22 2.59976 -0.00007 -0.00029 -0.00005 -0.00034 2.59942 R23 2.06877 0.00002 0.00008 -0.00002 0.00006 2.06884 R24 2.91622 0.00002 0.00026 0.00006 0.00032 2.91654 R25 2.90650 -0.00006 -0.00010 0.00011 0.00000 2.90650 R26 2.06967 -0.00006 -0.00003 -0.00007 -0.00010 2.06957 R27 2.06737 0.00001 0.00008 0.00000 0.00009 2.06746 R28 3.46192 -0.00002 -0.00069 0.00037 -0.00033 3.46159 R29 3.59439 -0.00003 0.00026 -0.00050 -0.00024 3.59414 R30 2.33245 0.00005 -0.00028 0.00016 -0.00012 2.33233 R31 2.54715 -0.00003 0.00074 -0.00026 0.00048 2.54763 R32 1.91221 0.00005 0.00002 0.00010 0.00012 1.91234 R33 2.74364 0.00003 0.00041 0.00003 0.00045 2.74408 R34 2.58456 0.00017 0.00025 0.00005 0.00031 2.58486 R35 2.07054 0.00002 -0.00014 0.00006 -0.00008 2.07046 R36 2.90987 0.00001 -0.00050 -0.00015 -0.00065 2.90922 R37 2.90978 0.00008 0.00037 0.00001 0.00038 2.91017 R38 2.06795 0.00001 0.00003 -0.00006 -0.00002 2.06793 R39 2.06564 0.00001 0.00007 0.00005 0.00012 2.06576 R40 3.48062 0.00005 -0.00046 0.00008 -0.00039 3.48023 R41 3.57627 -0.00002 -0.00034 -0.00011 -0.00044 3.57583 R42 2.33757 -0.00005 -0.00030 -0.00007 -0.00037 2.33720 R43 2.56110 -0.00009 0.00046 -0.00008 0.00038 2.56149 R44 1.93196 -0.00001 -0.00002 0.00002 -0.00000 1.93195 R45 2.75823 -0.00009 0.00020 -0.00028 -0.00008 2.75815 R46 2.06792 0.00003 -0.00015 0.00007 -0.00008 2.06784 R47 2.91304 0.00001 -0.00014 -0.00002 -0.00016 2.91289 R48 2.91995 0.00002 -0.00010 0.00002 -0.00008 2.91987 R49 2.06203 -0.00000 0.00001 0.00003 0.00004 2.06207 R50 2.07568 0.00000 0.00010 -0.00003 0.00007 2.07575 R51 2.82725 0.00000 -0.00002 0.00002 -0.00000 2.82725 R52 2.62405 -0.00003 -0.00027 0.00012 -0.00015 2.62391 R53 2.59444 0.00008 0.00014 -0.00007 0.00008 2.59451 R54 1.90669 0.00000 0.00001 -0.00000 0.00001 1.90670 R55 2.57166 -0.00006 0.00009 -0.00005 0.00005 2.57171 R56 2.04006 -0.00000 -0.00001 0.00000 -0.00001 2.04005 R57 2.49410 -0.00000 0.00006 -0.00002 0.00004 2.49415 R58 2.60632 0.00004 -0.00001 0.00003 0.00001 2.60633 R59 3.85083 0.00000 -0.00055 0.00007 -0.00049 3.85034 R60 2.03884 -0.00001 0.00003 -0.00000 0.00003 2.03887 R61 2.33192 0.00007 -0.00009 0.00009 0.00001 2.33193 R62 2.56868 -0.00015 0.00015 -0.00007 0.00008 2.56876 R63 3.81842 -0.00006 0.00058 -0.00020 0.00038 3.81881 R64 3.86067 0.00004 0.00028 -0.00014 0.00014 3.86081 R65 3.85045 0.00004 0.00012 -0.00012 0.00000 3.85046 R66 3.81160 0.00002 0.00002 -0.00012 -0.00010 3.81150 R67 2.63817 0.00010 0.00002 0.00009 0.00010 2.63827 R68 2.63403 -0.00004 -0.00023 0.00013 -0.00010 2.63394 R69 2.06149 0.00003 -0.00005 0.00005 -0.00000 2.06149 R70 2.62072 -0.00003 -0.00027 0.00030 0.00003 2.62075 R71 2.64547 -0.00000 0.00021 -0.00010 0.00011 2.64558 R72 2.04937 0.00009 -0.00003 0.00007 0.00004 2.04941 R73 2.64048 0.00002 -0.00013 0.00006 -0.00007 2.64041 R74 2.63667 0.00002 0.00014 -0.00016 -0.00002 2.63665 R75 2.05087 0.00001 0.00002 -0.00002 0.00000 2.05087 R76 2.64421 -0.00004 -0.00006 -0.00003 -0.00009 2.64411 R77 2.62337 -0.00001 -0.00003 0.00005 0.00002 2.62339 R78 2.05012 -0.00000 -0.00000 0.00002 0.00001 2.05013 R79 2.58942 0.00004 -0.00016 0.00026 0.00010 2.58952 R80 2.59801 -0.00006 -0.00005 -0.00008 -0.00013 2.59788 R81 2.76918 -0.00015 -0.00116 0.00066 -0.00049 2.76869 R82 2.58466 0.00019 0.00070 -0.00033 0.00038 2.58503 R83 2.84222 -0.00005 0.00061 -0.00038 0.00023 2.84245 R84 2.76201 -0.00039 0.00064 -0.00062 0.00002 2.76203 R85 2.83783 0.00006 0.00063 -0.00057 0.00007 2.83790 R86 2.07205 0.00001 -0.00004 -0.00036 -0.00041 2.07164 R87 2.07228 0.00001 -0.00131 0.00082 -0.00049 2.07179 R88 2.08096 0.00007 0.00135 -0.00061 0.00074 2.08170 R89 2.92488 0.00001 0.00059 -0.00019 0.00040 2.92527 R90 2.06873 -0.00006 -0.00004 -0.00011 -0.00015 2.06858 R91 2.07220 -0.00001 0.00004 -0.00001 0.00003 2.07223 R92 2.93468 -0.00007 0.00004 -0.00018 -0.00014 2.93454 R93 2.07569 0.00001 -0.00026 0.00012 -0.00014 2.07555 R94 2.06822 0.00001 -0.00020 0.00011 -0.00009 2.06813 R95 2.36542 0.00009 0.00022 -0.00025 -0.00003 2.36539 R96 2.41662 0.00009 -0.00044 0.00050 0.00006 2.41668 R97 2.58935 0.00004 -0.00009 0.00011 0.00001 2.58936 R98 2.59067 0.00001 -0.00006 -0.00005 -0.00011 2.59056 R99 2.73170 0.00003 0.00016 0.00000 0.00017 2.73187 R100 2.60967 0.00001 0.00001 -0.00000 0.00000 2.60968 R101 2.83945 -0.00000 0.00009 -0.00006 0.00002 2.83948 R102 2.75672 0.00005 -0.00007 -0.00010 -0.00017 2.75654 R103 2.82673 0.00010 0.00012 -0.00002 0.00011 2.82684 R104 2.07085 -0.00000 -0.00013 0.00003 -0.00010 2.07075 R105 2.07828 -0.00000 0.00004 -0.00001 0.00003 2.07831 R106 2.06698 0.00000 0.00005 0.00002 0.00007 2.06705 R107 2.90138 -0.00002 -0.00024 0.00012 -0.00012 2.90126 R108 2.06433 -0.00000 0.00006 -0.00004 0.00003 2.06436 R109 2.06637 -0.00002 0.00005 -0.00005 0.00000 2.06637 R110 2.06998 -0.00001 -0.00004 0.00000 -0.00004 2.06994 R111 2.07271 0.00001 -0.00002 0.00003 0.00001 2.07272 R112 2.59764 0.00003 -0.00009 0.00004 -0.00005 2.59759 R113 2.58082 -0.00004 0.00018 -0.00010 0.00008 2.58090 R114 2.73658 0.00001 -0.00036 0.00018 -0.00018 2.73639 R115 2.60584 -0.00002 0.00000 -0.00010 -0.00010 2.60575 R116 2.83995 -0.00003 -0.00012 -0.00001 -0.00012 2.83983 R117 2.75691 0.00000 -0.00004 0.00007 0.00003 2.75695 R118 2.83135 -0.00001 -0.00001 0.00001 0.00000 2.83135 R119 2.07596 -0.00000 -0.00017 -0.00001 -0.00018 2.07578 R120 2.07832 -0.00000 0.00005 0.00000 0.00005 2.07837 R121 2.06655 -0.00000 0.00000 -0.00006 -0.00006 2.06649 R122 2.90268 0.00001 -0.00001 0.00003 0.00003 2.90270 R123 2.06206 0.00001 -0.00002 0.00007 0.00005 2.06211 R124 2.06631 -0.00000 0.00001 -0.00001 0.00000 2.06631 R125 2.07016 -0.00000 0.00000 0.00000 0.00001 2.07016 R126 2.07263 -0.00000 0.00001 -0.00000 0.00001 2.07263 R127 2.58817 0.00001 -0.00000 0.00008 0.00008 2.58825 R128 2.58947 0.00005 -0.00013 0.00002 -0.00012 2.58936 R129 2.75672 -0.00006 -0.00012 0.00003 -0.00009 2.75663 R130 2.58420 -0.00001 0.00009 -0.00002 0.00007 2.58427 R131 2.83454 -0.00000 0.00008 -0.00003 0.00005 2.83459 R132 2.77338 0.00015 0.00001 0.00001 0.00002 2.77340 R133 2.83672 0.00009 0.00027 -0.00008 0.00019 2.83691 R134 2.07809 -0.00000 -0.00000 0.00001 0.00001 2.07809 R135 2.07709 -0.00000 0.00000 -0.00001 -0.00001 2.07708 R136 2.06754 -0.00000 -0.00004 0.00001 -0.00003 2.06752 R137 2.93226 0.00007 -0.00042 0.00019 -0.00023 2.93203 R138 2.07544 0.00000 -0.00004 -0.00003 -0.00007 2.07537 R139 2.07522 -0.00001 0.00004 0.00000 0.00004 2.07526 R140 2.97393 0.00002 -0.00007 0.00023 0.00015 2.97408 R141 2.07412 -0.00002 0.00034 -0.00006 0.00028 2.07440 R142 2.07294 0.00001 -0.00020 0.00004 -0.00016 2.07279 R143 2.36604 -0.00002 -0.00006 -0.00009 -0.00015 2.36589 R144 2.39211 -0.00004 -0.00018 0.00015 -0.00003 2.39208 R145 2.33255 0.00001 -0.00025 0.00006 -0.00018 2.33237 R146 2.87307 0.00014 -0.00039 0.00037 -0.00001 2.87306 R147 2.06964 -0.00007 -0.00044 0.00010 -0.00034 2.06929 R148 2.06838 -0.00000 0.00054 -0.00020 0.00034 2.06873 R149 2.07842 -0.00000 -0.00021 -0.00004 -0.00025 2.07816 R150 1.91027 0.00003 0.00023 -0.00009 0.00015 1.91042 R151 1.90586 0.00002 -0.00021 -0.00000 -0.00021 1.90565 R152 2.31208 0.00006 0.00020 0.00000 0.00020 2.31228 R153 2.87834 -0.00001 -0.00024 0.00004 -0.00020 2.87814 R154 2.06358 0.00003 0.00024 0.00004 0.00028 2.06387 R155 2.06925 -0.00002 -0.00023 0.00001 -0.00023 2.06902 R156 2.07274 0.00000 -0.00006 -0.00002 -0.00008 2.07266 R157 1.93376 0.00002 0.00002 -0.00003 -0.00000 1.93375 R158 1.90722 -0.00000 -0.00004 0.00003 -0.00001 1.90721 R159 2.32351 -0.00003 -0.00009 0.00011 0.00001 2.32353 R160 2.86876 -0.00000 0.00019 -0.00001 0.00019 2.86895 R161 2.06941 -0.00006 0.00068 -0.00020 0.00048 2.06989 R162 2.07030 0.00002 0.00061 0.00005 0.00066 2.07095 R163 2.06448 -0.00002 -0.00115 0.00009 -0.00105 2.06342 R164 1.92996 -0.00002 -0.00024 -0.00000 -0.00025 1.92972 R165 1.91448 -0.00002 -0.00007 0.00004 -0.00003 1.91445 A1 2.07255 -0.00015 -0.00013 -0.00039 -0.00071 2.07184 A2 2.10325 0.00002 -0.00036 -0.00030 -0.00085 2.10239 A3 2.10528 0.00013 -0.00089 0.00037 -0.00071 2.10458 A4 1.91685 0.00002 0.00051 -0.00014 0.00037 1.91722 A5 1.92212 -0.00005 -0.00039 0.00029 -0.00012 1.92201 A6 1.97980 -0.00006 -0.00265 0.00038 -0.00228 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0.61071 -0.00003 -0.02354 0.00453 -0.01901 0.59170 D440 2.72726 -0.00001 -0.02510 0.00534 -0.01976 2.70750 D441 -1.45889 -0.00001 -0.02817 0.00632 -0.02186 -1.48075 D442 -2.60731 -0.00001 0.03294 0.00207 0.03501 -2.57230 D443 -0.47961 0.00001 0.03484 0.00161 0.03646 -0.44315 D444 1.62029 0.00004 0.03634 0.00190 0.03824 1.65853 D445 0.53036 -0.00001 0.03451 -0.00061 0.03390 0.56426 D446 2.65806 0.00001 0.03642 -0.00107 0.03535 2.69341 D447 -1.52523 0.00004 0.03791 -0.00078 0.03713 -1.48810 D448 -1.52964 0.00012 0.09695 0.00137 0.09832 -1.43132 D449 0.57229 0.00006 0.09272 0.00182 0.09454 0.66683 D450 2.68645 -0.00000 0.09290 0.00040 0.09330 2.77975 D451 1.59065 0.00003 0.09112 0.00423 0.09535 1.68600 D452 -2.59061 -0.00003 0.08689 0.00468 0.09156 -2.49904 D453 -0.47645 -0.00009 0.08707 0.00327 0.09033 -0.38612 Item Value Threshold Converged? Maximum Force 0.000662 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.269084 0.010000 NO RMS Displacement 0.027779 0.006667 NO Predicted change in Energy=-2.017406D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 19:04:23 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.753321 -1.686612 2.541784 2 1 0 16.402665 -2.045267 1.798305 3 6 0 15.011773 -0.464737 2.289516 4 1 0 14.930263 0.117998 3.212829 5 6 0 15.702200 0.355815 1.179643 6 1 0 15.873437 -0.315194 0.327642 7 1 0 15.013761 1.141616 0.849349 8 6 0 17.070917 0.938720 1.537356 9 1 0 17.692739 0.177570 2.011492 10 1 0 17.587119 1.260461 0.629232 11 16 0 17.096771 2.363728 2.708172 12 6 0 16.130754 3.583533 1.754323 13 1 0 15.081078 3.283053 1.700507 14 1 0 16.212442 4.533602 2.286318 15 1 0 16.546400 3.702950 0.749824 16 6 0 13.557470 -0.715724 1.832367 17 8 0 12.677127 0.134189 1.939468 18 7 0 21.559124 10.730110 -0.041439 19 1 0 21.352195 10.649425 -1.032516 20 6 0 21.253106 9.523981 0.727731 21 1 0 20.263336 9.601180 1.189186 22 6 0 21.306624 8.297185 -0.207197 23 1 0 22.311554 8.205412 -0.632736 24 1 0 21.102055 7.387537 0.365201 25 16 0 20.128613 8.353122 -1.608850 26 6 0 22.231711 9.280208 1.888989 27 8 0 21.823479 8.710390 2.904837 28 7 0 21.266216 9.371507 6.122901 29 1 0 20.304518 9.309294 5.814130 30 6 0 21.739326 8.345005 7.034531 31 1 0 21.980641 8.793764 8.004485 32 6 0 20.684423 7.236969 7.206202 33 1 0 20.514838 6.727361 6.252768 34 1 0 21.064053 6.506648 7.925572 35 16 0 19.066342 7.914130 7.767428 36 6 0 23.057744 7.702882 6.564389 37 8 0 23.903029 7.332430 7.387743 38 7 0 23.192800 7.524722 5.227473 39 1 0 22.561729 7.995506 4.575319 40 6 0 24.423595 6.967071 4.675699 41 1 0 24.791505 6.242104 5.408129 42 6 0 24.198343 6.282721 3.313003 43 1 0 23.885430 7.036570 2.588772 44 1 0 25.173880 5.918813 2.963041 45 6 0 23.195495 5.172471 3.313742 46 7 0 23.503911 3.852742 3.615666 47 1 0 24.413049 3.489808 3.860190 48 6 0 22.369546 3.110390 3.496724 49 1 0 22.320298 2.045177 3.664999 50 7 0 21.354339 3.876539 3.144077 51 6 0 21.852652 5.157346 3.028163 52 1 0 21.215814 5.986064 2.760326 53 6 0 25.443474 8.123036 4.570746 54 8 0 25.645506 8.756527 3.531208 55 26 0 19.445717 3.220250 2.864966 56 6 0 20.385808 0.009012 3.624998 57 6 0 20.077073 2.613048 -0.431157 58 6 0 18.520210 6.444389 2.098418 59 6 0 18.847871 3.825298 6.161885 60 7 0 20.112298 1.632583 1.807271 61 6 0 20.362449 0.369634 2.276468 62 6 0 20.615661 -0.563004 1.175254 63 6 0 20.578369 0.186140 0.031288 64 6 0 20.260774 1.552138 0.442942 65 6 0 20.765134 -0.289955 -1.380700 66 6 0 20.712823 -2.056891 1.321389 67 6 0 19.320898 -2.712163 1.492944 68 6 0 18.438427 -2.714580 0.215167 69 8 0 19.005103 -2.895113 -0.886227 70 8 0 17.180085 -2.576861 0.397011 71 7 0 19.312323 4.329855 1.154689 72 6 0 19.642315 3.903203 -0.104915 73 6 0 19.461698 4.963379 -1.070982 74 6 0 19.008641 6.059427 -0.363503 75 6 0 18.929928 5.640532 1.031537 76 6 0 19.731301 4.834631 -2.543567 77 6 0 18.645707 7.419641 -0.869274 78 6 0 17.551997 7.439873 -1.946527 79 7 0 18.752801 4.815645 3.926234 80 6 0 18.446105 6.063735 3.438695 81 6 0 18.064369 6.953869 4.515146 82 6 0 18.139206 6.211408 5.674680 83 6 0 18.586403 4.879906 5.280291 84 6 0 17.713010 8.403287 4.330611 85 6 0 17.864860 6.618574 7.090242 86 6 0 16.452528 7.167143 7.342879 87 7 0 19.596543 2.134116 4.557800 88 6 0 19.324654 2.564642 5.829274 89 6 0 19.617512 1.517402 6.801619 90 6 0 20.075687 0.439087 6.096304 91 6 0 20.040371 0.844125 4.686127 92 6 0 19.420652 1.652785 8.282468 93 6 0 20.532878 -0.897716 6.603869 94 6 0 19.590976 -2.089373 6.287441 95 6 0 20.161660 -3.117892 5.241797 96 8 0 19.430594 -4.114673 5.043273 97 8 0 21.275634 -2.833699 4.712048 98 1 0 19.984897 2.499281 8.700035 99 1 0 18.364294 1.815034 8.539174 100 1 0 19.746495 0.748427 8.804941 101 1 0 18.449309 8.906435 3.689277 102 1 0 16.731340 8.535990 3.852770 103 1 0 17.690464 8.936357 5.285157 104 1 0 20.602120 4.196968 -2.732824 105 1 0 18.884430 4.380636 -3.078582 106 1 0 19.934078 5.807855 -2.999849 107 1 0 20.382689 -1.313239 -1.472466 108 1 0 20.220401 0.336678 -2.096641 109 1 0 21.825391 -0.274344 -1.679215 110 1 0 19.363173 -2.649576 7.203562 111 1 0 18.622647 -1.736818 5.911711 112 1 0 16.249434 8.064354 6.751788 113 1 0 15.719077 6.403369 7.062196 114 1 0 16.308497 7.411535 8.402349 115 1 0 17.850159 6.881703 -2.838286 116 1 0 16.648988 6.968633 -1.543624 117 1 0 17.305782 8.466286 -2.244690 118 1 0 19.475336 -3.753255 1.806967 119 1 0 18.786131 -2.237913 2.321702 120 1 0 21.493195 -1.161596 6.140964 121 1 0 20.698212 -0.818236 7.686620 122 1 0 21.177250 -2.485659 0.427679 123 1 0 21.318986 -2.324535 2.195124 124 1 0 18.673620 4.000110 7.218316 125 1 0 18.234473 7.467545 1.876315 126 1 0 20.256812 2.410211 -1.481251 127 1 0 20.694987 -1.006371 3.876895 128 1 0 17.998012 5.753513 7.741932 129 1 0 18.308278 8.044605 -0.039257 130 6 0 15.523077 -2.419230 3.673415 131 8 0 14.711734 -2.070853 4.535792 132 6 0 16.325793 -3.706951 3.767799 133 1 0 15.706667 -4.464258 4.259983 134 1 0 16.634519 -4.060024 2.778635 135 1 0 17.241087 -3.586217 4.365324 136 7 0 13.362490 -1.912296 1.210831 137 1 0 14.099525 -2.604204 1.218724 138 1 0 12.427609 -2.167294 0.931737 139 6 0 21.389537 11.976089 0.516168 140 8 0 21.261088 12.149632 1.720571 141 6 0 21.379826 13.131107 -0.476562 142 1 0 21.813799 14.011775 0.001856 143 1 0 21.927319 12.904448 -1.397233 144 1 0 20.342790 13.368650 -0.743233 145 7 0 23.520227 9.609246 1.667727 146 1 0 24.245221 9.383144 2.353585 147 1 0 23.764779 10.129468 0.838177 148 6 0 21.960806 10.538293 5.958062 149 8 0 23.082605 10.691289 6.437620 150 6 0 21.265152 11.599014 5.123906 151 1 0 21.408563 11.406822 4.055142 152 1 0 20.186342 11.630793 5.314061 153 1 0 21.705800 12.569797 5.359891 154 7 0 26.078690 8.393556 5.741684 155 1 0 25.636508 8.040535 6.591756 156 1 0 26.532254 9.297711 5.797512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0333911 0.0149043 0.0134718 Leave Link 202 at Tue Apr 1 19:04:24 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18753.5511068364 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 19:04:24 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75158 LenP2D= 218394. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1285 1291 1297 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 19:04:27 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 19:04:27 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001080 0.001876 -0.009376 Rot= 1.000000 0.000079 0.000131 0.000071 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.99007746792 Leave Link 401 at Tue Apr 1 19:04:38 2025, MaxMem= 4026531840 cpu: 187.7 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87530034581 DIIS: error= 2.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87530034581 IErMin= 1 ErrMin= 2.16D-03 ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-03 BMatP= 3.13D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.827 Goal= None Shift= 0.000 GapD= 0.827 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.66D-05 MaxDP=8.80D-03 OVMax= 9.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.66D-05 CP: 1.00D+00 E= -5072.88091372367 Delta-E= -0.005613377856 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88091372367 IErMin= 2 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 3.13D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.687D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.686D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.23D-03 DE=-5.61D-03 OVMax= 2.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.42D-06 CP: 1.00D+00 1.09D+00 E= -5072.88094786586 Delta-E= -0.000034142191 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88094786586 IErMin= 3 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 3.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.445D-01 0.607D+00 0.437D+00 Coeff-En: 0.000D+00 0.104D+00 0.896D+00 Coeff: -0.444D-01 0.607D+00 0.438D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=7.58D-04 DE=-3.41D-05 OVMax= 2.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.94D-06 CP: 1.00D+00 1.09D+00 4.73D-01 E= -5072.88097266393 Delta-E= -0.000024798072 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88097266393 IErMin= 4 ErrMin= 7.57D-05 ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 3.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.244D+00 0.328D+00 0.448D+00 Coeff: -0.194D-01 0.244D+00 0.328D+00 0.448D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=5.16D-04 DE=-2.48D-05 OVMax= 1.88D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 6.33D-01 4.85D-01 E= -5072.88098004534 Delta-E= -0.000007381408 Rises=F Damp=F DIIS: error= 7.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88098004534 IErMin= 4 ErrMin= 7.57D-05 ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.120D+00 0.214D+00 0.378D+00 0.298D+00 Coeff: -0.101D-01 0.120D+00 0.214D+00 0.378D+00 0.298D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=3.44D-04 DE=-7.38D-06 OVMax= 7.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.10D+00 6.27D-01 5.79D-01 4.70D-01 E= -5072.88098272302 Delta-E= -0.000002677683 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88098272302 IErMin= 6 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-07 BMatP= 4.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.334D-01 0.911D-01 0.203D+00 0.279D+00 0.397D+00 Coeff: -0.315D-02 0.334D-01 0.911D-01 0.203D+00 0.279D+00 0.397D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=1.92D-04 DE=-2.68D-06 OVMax= 4.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 1.00D+00 1.10D+00 6.20D-01 6.50D-01 5.04D-01 CP: 5.19D-01 E= -5072.88098319717 Delta-E= -0.000000474145 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88098319717 IErMin= 7 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 9.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-04-0.457D-02 0.186D-01 0.708D-01 0.159D+00 0.349D+00 Coeff-Com: 0.407D+00 Coeff: 0.510D-04-0.457D-02 0.186D-01 0.708D-01 0.159D+00 0.349D+00 Coeff: 0.407D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=8.76D-05 DE=-4.74D-07 OVMax= 2.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.10D+00 6.37D-01 6.28D-01 5.96D-01 CP: 6.85D-01 6.15D-01 E= -5072.88098345322 Delta-E= -0.000000256048 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88098345322 IErMin= 8 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.995D-02-0.719D-02 0.353D-02 0.456D-01 0.149D+00 Coeff-Com: 0.265D+00 0.554D+00 Coeff: 0.672D-03-0.995D-02-0.719D-02 0.353D-02 0.456D-01 0.149D+00 Coeff: 0.265D+00 0.554D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=6.22D-05 DE=-2.56D-07 OVMax= 1.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.10D+00 6.36D-01 6.43D-01 6.06D-01 CP: 7.56D-01 8.36D-01 1.11D+00 E= -5072.88098350648 Delta-E= -0.000000053267 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88098350648 IErMin= 9 ErrMin= 2.87D-06 ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.348D-02-0.930D-02-0.202D-01-0.266D-01-0.334D-01 Coeff-Com: 0.408D-02 0.262D+00 0.827D+00 Coeff: 0.312D-03-0.348D-02-0.930D-02-0.202D-01-0.266D-01-0.334D-01 Coeff: 0.408D-02 0.262D+00 0.827D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=7.90D-05 DE=-5.33D-08 OVMax= 1.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.58D-08 CP: 1.00D+00 1.10D+00 6.38D-01 6.47D-01 6.37D-01 CP: 8.30D-01 1.00D+00 1.58D+00 1.23D+00 E= -5072.88098354000 Delta-E= -0.000000033513 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88098354000 IErMin=10 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 4.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.355D-02-0.326D-02-0.198D-01-0.535D-01-0.127D+00 Coeff-Com: -0.172D+00-0.139D+00 0.721D+00 0.791D+00 Coeff: -0.165D-03 0.355D-02-0.326D-02-0.198D-01-0.535D-01-0.127D+00 Coeff: -0.172D+00-0.139D+00 0.721D+00 0.791D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=8.80D-05 DE=-3.35D-08 OVMax= 1.51D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.10D+00 6.41D-01 6.55D-01 6.61D-01 CP: 9.17D-01 1.20D+00 2.07D+00 1.98D+00 9.86D-01 E= -5072.88098356467 Delta-E= -0.000000024673 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88098356467 IErMin=11 ErrMin= 8.12D-07 ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03 0.409D-02 0.145D-02-0.648D-02-0.290D-01-0.828D-01 Coeff-Com: -0.130D+00-0.205D+00 0.221D+00 0.588D+00 0.639D+00 Coeff: -0.245D-03 0.409D-02 0.145D-02-0.648D-02-0.290D-01-0.828D-01 Coeff: -0.130D+00-0.205D+00 0.221D+00 0.588D+00 0.639D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=4.55D-05 DE=-2.47D-08 OVMax= 7.55D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.36D-08 CP: 1.00D+00 1.10D+00 6.42D-01 6.59D-01 6.76D-01 CP: 9.54D-01 1.30D+00 2.34D+00 2.30D+00 1.41D+00 CP: 8.59D-01 E= -5072.88098356867 Delta-E= -0.000000004005 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88098356867 IErMin=12 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.196D-02 0.179D-02 0.240D-03-0.750D-02-0.275D-01 Coeff-Com: -0.499D-01-0.106D+00-0.783D-02 0.217D+00 0.421D+00 0.557D+00 Coeff: -0.129D-03 0.196D-02 0.179D-02 0.240D-03-0.750D-02-0.275D-01 Coeff: -0.499D-01-0.106D+00-0.783D-02 0.217D+00 0.421D+00 0.557D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=1.29D-05 DE=-4.01D-09 OVMax= 2.31D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.10D+00 6.42D-01 6.59D-01 6.80D-01 CP: 9.66D-01 1.33D+00 2.42D+00 2.42D+00 1.49D+00 CP: 1.11D+00 7.45D-01 E= -5072.88098357044 Delta-E= -0.000000001768 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88098357044 IErMin=13 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-04 0.381D-03 0.964D-03 0.187D-02 0.186D-02 0.958D-03 Coeff-Com: -0.325D-02-0.251D-01-0.629D-01 0.830D-02 0.145D+00 0.411D+00 Coeff-Com: 0.521D+00 Coeff: -0.316D-04 0.381D-03 0.964D-03 0.187D-02 0.186D-02 0.958D-03 Coeff: -0.325D-02-0.251D-01-0.629D-01 0.830D-02 0.145D+00 0.411D+00 Coeff: 0.521D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=5.06D-06 DE=-1.77D-09 OVMax= 1.01D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.10D+00 6.42D-01 6.60D-01 6.81D-01 CP: 9.70D-01 1.33D+00 2.45D+00 2.45D+00 1.54D+00 CP: 1.15D+00 1.01D+00 6.88D-01 E= -5072.88098357027 Delta-E= 0.000000000175 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88098357044 IErMin=14 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04-0.261D-03 0.259D-03 0.140D-02 0.356D-02 0.837D-02 Coeff-Com: 0.114D-01 0.101D-01-0.461D-01-0.553D-01-0.704D-02 0.165D+00 Coeff-Com: 0.418D+00 0.490D+00 Coeff: 0.114D-04-0.261D-03 0.259D-03 0.140D-02 0.356D-02 0.837D-02 Coeff: 0.114D-01 0.101D-01-0.461D-01-0.553D-01-0.704D-02 0.165D+00 Coeff: 0.418D+00 0.490D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.60D-06 DE= 1.75D-10 OVMax= 5.24D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.08D-09 CP: 1.00D+00 1.10D+00 6.42D-01 6.60D-01 6.81D-01 CP: 9.71D-01 1.34D+00 2.46D+00 2.47D+00 1.56D+00 CP: 1.20D+00 1.06D+00 1.01D+00 8.06D-01 E= -5072.88098357080 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88098357080 IErMin=15 ErrMin= 9.28D-08 ErrMax= 9.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-12 BMatP= 3.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-04-0.272D-03-0.335D-04 0.552D-03 0.210D-02 0.567D-02 Coeff-Com: 0.879D-02 0.127D-01-0.185D-01-0.407D-01-0.375D-01 0.243D-01 Coeff-Com: 0.179D+00 0.349D+00 0.515D+00 Coeff: 0.152D-04-0.272D-03-0.335D-04 0.552D-03 0.210D-02 0.567D-02 Coeff: 0.879D-02 0.127D-01-0.185D-01-0.407D-01-0.375D-01 0.243D-01 Coeff: 0.179D+00 0.349D+00 0.515D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=1.36D-06 DE=-5.35D-10 OVMax= 2.68D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.06D-09 CP: 1.00D+00 1.10D+00 6.42D-01 6.60D-01 6.81D-01 CP: 9.71D-01 1.34D+00 2.46D+00 2.48D+00 1.57D+00 CP: 1.23D+00 1.12D+00 1.09D+00 1.12D+00 1.01D+00 E= -5072.88098357098 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 7.32D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.88098357098 IErMin=16 ErrMin= 7.32D-08 ErrMax= 7.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 9.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-05-0.240D-04-0.218D-03-0.583D-03-0.891D-03-0.156D-02 Coeff-Com: -0.124D-02 0.285D-02 0.187D-01 0.763D-02-0.243D-01-0.100D+00 Coeff-Com: -0.166D+00-0.812D-01 0.403D+00 0.944D+00 Coeff: 0.372D-05-0.240D-04-0.218D-03-0.583D-03-0.891D-03-0.156D-02 Coeff: -0.124D-02 0.285D-02 0.187D-01 0.763D-02-0.243D-01-0.100D+00 Coeff: -0.166D+00-0.812D-01 0.403D+00 0.944D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=2.20D-06 DE=-1.78D-10 OVMax= 4.59D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.85D-09 CP: 1.00D+00 1.10D+00 6.42D-01 6.60D-01 6.81D-01 CP: 9.72D-01 1.34D+00 2.46D+00 2.48D+00 1.59D+00 CP: 1.25D+00 1.20D+00 1.28D+00 1.46D+00 1.69D+00 CP: 1.27D+00 E= -5072.88098357005 Delta-E= 0.000000000928 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.88098357098 IErMin=17 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 3.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-05 0.994D-04-0.141D-03-0.633D-03-0.151D-02-0.343D-02 Coeff-Com: -0.453D-02-0.331D-02 0.209D-01 0.224D-01-0.130D-02-0.816D-01 Coeff-Com: -0.194D+00-0.207D+00 0.606D-01 0.661D+00 0.733D+00 Coeff: -0.378D-05 0.994D-04-0.141D-03-0.633D-03-0.151D-02-0.343D-02 Coeff: -0.453D-02-0.331D-02 0.209D-01 0.224D-01-0.130D-02-0.816D-01 Coeff: -0.194D+00-0.207D+00 0.606D-01 0.661D+00 0.733D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.47D-06 DE= 9.28D-10 OVMax= 3.16D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.01D-09 CP: 1.00D+00 1.10D+00 6.42D-01 6.60D-01 6.81D-01 CP: 9.72D-01 1.34D+00 2.46D+00 2.49D+00 1.59D+00 CP: 1.28D+00 1.24D+00 1.39D+00 1.71D+00 2.08D+00 CP: 1.81D+00 9.16D-01 E= -5072.88098357008 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.88098357098 IErMin=18 ErrMin= 1.24D-08 ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-05 0.693D-04-0.311D-04-0.238D-03-0.727D-03-0.173D-02 Coeff-Com: -0.258D-02-0.300D-02 0.787D-02 0.123D-01 0.665D-02-0.229D-01 Coeff-Com: -0.758D-01-0.112D+00-0.789D-01 0.151D+00 0.480D+00 0.641D+00 Coeff: -0.333D-05 0.693D-04-0.311D-04-0.238D-03-0.727D-03-0.173D-02 Coeff: -0.258D-02-0.300D-02 0.787D-02 0.123D-01 0.665D-02-0.229D-01 Coeff: -0.758D-01-0.112D+00-0.789D-01 0.151D+00 0.480D+00 0.641D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=5.65D-07 DE=-2.55D-11 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -5072.88098357 A.U. after 18 cycles NFock= 18 Conv=0.20D-08 -V/T= 2.0158 KE= 4.994044646419D+03 PE=-4.949080977492D+04 EE= 2.067033303810D+04 Leave Link 502 at Tue Apr 1 19:11:33 2025, MaxMem= 4026531840 cpu: 7449.0 elap: 414.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 19:11:33 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75158 LenP2D= 218394. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 19:11:33 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 19:11:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 19:12:52 2025, MaxMem= 4026531840 cpu: 1415.2 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.02570864D+01 8.33963056D-01-1.32522980D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000312513 0.000369314 0.000338118 2 1 -0.000241048 0.000044084 0.000182572 3 6 0.000079120 -0.000198227 -0.000006796 4 1 -0.000032244 -0.000052297 -0.000016468 5 6 -0.000073464 0.000088725 0.000145515 6 1 0.000053658 0.000033452 -0.000022049 7 1 0.000030817 0.000001963 -0.000022125 8 6 0.000135452 -0.000184233 -0.000110817 9 1 -0.000027194 -0.000011868 -0.000040326 10 1 0.000005041 0.000061480 0.000009691 11 16 -0.000053972 0.000096036 -0.000060319 12 6 0.000015345 0.000014188 -0.000002196 13 1 0.000001585 -0.000002090 0.000000580 14 1 -0.000011424 0.000006113 -0.000007350 15 1 0.000007034 -0.000004920 -0.000008197 16 6 -0.000030988 -0.000162344 -0.000320995 17 8 -0.000033545 0.000090138 0.000049139 18 7 -0.000034285 -0.000031360 0.000049201 19 1 -0.000040051 -0.000010968 -0.000017038 20 6 0.000019269 0.000241845 -0.000019288 21 1 -0.000016894 -0.000049574 -0.000007406 22 6 0.000005646 -0.000088411 0.000198003 23 1 -0.000047858 -0.000005108 -0.000004047 24 1 -0.000032970 0.000014653 0.000009155 25 16 0.000004036 0.000050272 -0.000133169 26 6 0.000203075 -0.000187700 -0.000227580 27 8 -0.000076998 0.000108720 0.000165239 28 7 0.000107074 -0.000142070 -0.000242085 29 1 -0.000132150 0.000071971 0.000106252 30 6 -0.000173950 0.000012983 0.000173378 31 1 -0.000038452 -0.000090713 0.000066381 32 6 0.000040022 -0.000001387 -0.000089160 33 1 -0.000023134 -0.000004831 0.000020813 34 1 0.000002291 0.000006588 0.000025513 35 16 -0.000063069 -0.000026572 0.000033781 36 6 0.000220146 0.000206768 -0.000019694 37 8 0.000022985 -0.000018307 -0.000129042 38 7 0.000052168 -0.000057821 0.000043390 39 1 -0.000001037 -0.000023223 -0.000010274 40 6 -0.000150641 0.000007851 -0.000041411 41 1 0.000029082 -0.000027302 0.000008501 42 6 0.000046540 0.000007307 -0.000000635 43 1 -0.000000382 0.000008997 0.000012270 44 1 0.000002603 -0.000011259 0.000012069 45 6 -0.000028738 0.000047284 -0.000057631 46 7 0.000004528 -0.000065506 -0.000028521 47 1 -0.000000892 0.000011058 0.000015809 48 6 -0.000001438 0.000015859 0.000029135 49 1 0.000004774 -0.000000889 -0.000015340 50 7 -0.000009964 0.000005839 -0.000017135 51 6 0.000005851 -0.000004574 -0.000012253 52 1 0.000015033 -0.000018112 -0.000007116 53 6 0.000000040 0.000063019 0.000346403 54 8 0.000118888 0.000003374 -0.000061867 55 26 -0.000027531 -0.000054511 0.000083514 56 6 -0.000049589 0.000062541 0.000022948 57 6 -0.000061402 0.000030418 -0.000013012 58 6 -0.000026300 0.000019275 0.000082186 59 6 -0.000020812 0.000043203 0.000035169 60 7 -0.000085822 0.000107837 -0.000003884 61 6 -0.000093400 -0.000068525 -0.000023850 62 6 -0.000049562 -0.000229315 -0.000141905 63 6 -0.000342539 0.000705436 -0.000087798 64 6 0.000350287 -0.000411549 0.000064006 65 6 0.000913315 -0.000384604 0.000304206 66 6 -0.000097546 -0.000041956 0.000075268 67 6 0.000011369 0.000174336 -0.000029996 68 6 0.000375529 -0.000045335 -0.000101543 69 8 0.000021373 0.000167221 0.000041890 70 8 -0.000373648 -0.000032367 0.000008772 71 7 0.000037958 0.000066640 0.000104214 72 6 0.000053425 -0.000084534 0.000014002 73 6 -0.000007109 -0.000052221 -0.000033862 74 6 -0.000006033 0.000000722 -0.000034844 75 6 -0.000087119 -0.000063192 -0.000109390 76 6 -0.000022539 0.000014170 0.000008981 77 6 0.000073994 0.000030316 0.000042271 78 6 0.000020904 -0.000032567 -0.000019217 79 7 -0.000090832 -0.000043317 0.000126622 80 6 0.000052695 -0.000039001 -0.000143146 81 6 -0.000068363 0.000002046 0.000073377 82 6 0.000046821 0.000074319 -0.000032777 83 6 0.000041275 -0.000012094 -0.000012299 84 6 -0.000011011 0.000012289 0.000001847 85 6 0.000045788 0.000035611 0.000006130 86 6 -0.000015098 -0.000004329 -0.000022362 87 7 -0.000028505 0.000123466 0.000034736 88 6 0.000059099 -0.000017745 -0.000061807 89 6 -0.000018232 0.000016396 0.000018261 90 6 -0.000035164 0.000007542 0.000066224 91 6 0.000030739 -0.000068083 -0.000040900 92 6 -0.000003788 -0.000005600 -0.000008087 93 6 0.000066274 0.000048348 -0.000014422 94 6 0.000001040 -0.000044370 0.000187242 95 6 -0.000068781 -0.000013968 -0.000128509 96 8 -0.000017072 0.000045553 0.000087952 97 8 0.000087621 -0.000044024 0.000040357 98 1 -0.000001001 -0.000001650 0.000000234 99 1 -0.000003307 -0.000004991 -0.000003982 100 1 -0.000000379 -0.000004440 0.000000264 101 1 0.000030422 -0.000007950 0.000014862 102 1 0.000009550 -0.000008147 -0.000009557 103 1 0.000003020 -0.000007517 -0.000011727 104 1 0.000006164 0.000003025 -0.000007965 105 1 0.000005230 0.000002517 0.000000746 106 1 0.000008535 0.000009165 0.000007829 107 1 -0.000476521 0.000138765 -0.000200782 108 1 -0.000295701 -0.000018712 -0.000062366 109 1 -0.000088862 0.000093684 0.000009498 110 1 -0.000038075 -0.000004985 -0.000058784 111 1 -0.000015868 -0.000017576 -0.000046104 112 1 -0.000005656 -0.000000352 0.000006326 113 1 0.000001231 0.000001560 0.000001964 114 1 0.000006800 -0.000002287 -0.000004134 115 1 -0.000001621 0.000018232 0.000009473 116 1 -0.000012472 0.000011156 0.000002593 117 1 -0.000005338 0.000000529 -0.000003222 118 1 -0.000035984 -0.000047308 -0.000036671 119 1 -0.000002707 0.000025357 0.000002808 120 1 0.000006197 -0.000006269 -0.000029495 121 1 -0.000004231 -0.000000844 -0.000018465 122 1 0.000094867 -0.000015494 0.000078617 123 1 0.000010561 -0.000004467 -0.000035368 124 1 -0.000002582 -0.000002188 0.000002146 125 1 -0.000000550 -0.000000258 -0.000006423 126 1 0.000054076 -0.000072401 -0.000080365 127 1 0.000008365 -0.000027337 -0.000001270 128 1 -0.000007024 -0.000015870 0.000010614 129 1 -0.000027355 -0.000028770 -0.000006172 130 6 -0.000131748 -0.000159049 -0.000454999 131 8 -0.000007101 0.000072397 0.000114944 132 6 0.000044903 -0.000173764 -0.000067373 133 1 0.000035887 0.000086354 0.000097555 134 1 0.000012131 0.000081556 0.000049756 135 1 0.000025918 -0.000129775 0.000049516 136 7 0.000186528 0.000130997 0.000407668 137 1 -0.000041475 -0.000105817 -0.000186665 138 1 0.000000587 -0.000000088 -0.000053904 139 6 0.000119874 -0.000037895 0.000012276 140 8 -0.000096762 0.000013386 0.000018555 141 6 -0.000068973 -0.000046234 -0.000056263 142 1 0.000036173 0.000018691 0.000001717 143 1 0.000021935 0.000032571 0.000012862 144 1 0.000006691 0.000004585 0.000022093 145 7 -0.000167709 -0.000054670 -0.000049148 146 1 0.000001559 0.000024159 0.000001262 147 1 -0.000008538 0.000078455 0.000035847 148 6 0.000156951 0.000018033 -0.000139890 149 8 -0.000045203 -0.000013333 0.000032469 150 6 0.000163154 -0.000074337 -0.000363291 151 1 -0.000003374 -0.000021568 0.000107624 152 1 0.000006874 -0.000010449 0.000146875 153 1 -0.000113908 0.000127561 0.000081792 154 7 -0.000089130 -0.000092386 -0.000144284 155 1 0.000019968 0.000007610 0.000015644 156 1 -0.000034548 0.000016131 0.000033095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913315 RMS 0.000111722 Leave Link 716 at Tue Apr 1 19:12:52 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598621 RMS 0.000101441 Search for a local minimum. Step number 55 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10144D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 DE= -2.02D-05 DEPred=-2.02D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 9.4652D-01 8.6649D-01 Trust test= 1.00D+00 RLast= 2.89D-01 DXMaxT set to 8.66D-01 ITU= 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 ITU= -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00018 0.00072 0.00093 0.00227 0.00240 Eigenvalues --- 0.00259 0.00268 0.00271 0.00308 0.00321 Eigenvalues --- 0.00332 0.00347 0.00380 0.00400 0.00464 Eigenvalues --- 0.00515 0.00530 0.00551 0.00623 0.00658 Eigenvalues --- 0.00696 0.00756 0.00769 0.00771 0.00782 Eigenvalues --- 0.00846 0.00903 0.00948 0.01010 0.01036 Eigenvalues --- 0.01087 0.01144 0.01172 0.01234 0.01240 Eigenvalues --- 0.01294 0.01348 0.01373 0.01388 0.01401 Eigenvalues --- 0.01417 0.01451 0.01462 0.01491 0.01525 Eigenvalues --- 0.01540 0.01549 0.01566 0.01585 0.01602 Eigenvalues --- 0.01620 0.01634 0.01683 0.01724 0.01764 Eigenvalues --- 0.01862 0.01864 0.01868 0.01921 0.01938 Eigenvalues --- 0.01955 0.01959 0.01979 0.01999 0.02015 Eigenvalues --- 0.02033 0.02054 0.02068 0.02094 0.02118 Eigenvalues --- 0.02140 0.02151 0.02173 0.02179 0.02200 Eigenvalues --- 0.02238 0.02256 0.02281 0.02284 0.02383 Eigenvalues --- 0.02414 0.02470 0.02495 0.02633 0.02761 Eigenvalues --- 0.02853 0.02923 0.02992 0.03089 0.03251 Eigenvalues --- 0.03400 0.03568 0.03607 0.03643 0.03712 Eigenvalues --- 0.03932 0.03976 0.04207 0.04297 0.04338 Eigenvalues --- 0.04501 0.04618 0.04663 0.04715 0.04764 Eigenvalues --- 0.04827 0.04878 0.04933 0.05033 0.05069 Eigenvalues --- 0.05132 0.05152 0.05193 0.05348 0.05354 Eigenvalues --- 0.05366 0.05408 0.05450 0.05545 0.05644 Eigenvalues --- 0.05671 0.05673 0.05682 0.05715 0.05827 Eigenvalues --- 0.05882 0.06007 0.06066 0.06246 0.06423 Eigenvalues --- 0.06500 0.06632 0.06697 0.06822 0.06883 Eigenvalues --- 0.06974 0.07005 0.07014 0.07043 0.07070 Eigenvalues --- 0.07074 0.07085 0.07175 0.07182 0.07185 Eigenvalues --- 0.07204 0.07238 0.07368 0.07453 0.07474 Eigenvalues --- 0.07485 0.07525 0.07861 0.08035 0.08407 Eigenvalues --- 0.08554 0.08943 0.09109 0.09206 0.09679 Eigenvalues --- 0.09723 0.09787 0.09817 0.09868 0.10064 Eigenvalues --- 0.10341 0.10902 0.11230 0.11569 0.11657 Eigenvalues --- 0.11878 0.12230 0.12631 0.13015 0.13199 Eigenvalues --- 0.13247 0.13363 0.13481 0.13536 0.13599 Eigenvalues --- 0.13736 0.14188 0.14337 0.14633 0.15280 Eigenvalues --- 0.15445 0.15626 0.15778 0.15841 0.15870 Eigenvalues --- 0.15902 0.15913 0.15958 0.15968 0.15986 Eigenvalues --- 0.15990 0.15993 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16006 Eigenvalues --- 0.16009 0.16011 0.16014 0.16019 0.16032 Eigenvalues --- 0.16043 0.16048 0.16066 0.16079 0.16123 Eigenvalues --- 0.16147 0.16209 0.16238 0.16352 0.16397 Eigenvalues --- 0.16416 0.16641 0.17132 0.17490 0.17702 Eigenvalues --- 0.17946 0.18080 0.18109 0.18611 0.18924 Eigenvalues --- 0.19057 0.19293 0.19426 0.19572 0.19937 Eigenvalues --- 0.19953 0.20181 0.20521 0.20921 0.21125 Eigenvalues --- 0.21304 0.21871 0.22314 0.22476 0.22594 Eigenvalues --- 0.22677 0.22827 0.22875 0.22943 0.23022 Eigenvalues --- 0.23413 0.23486 0.23579 0.23656 0.23723 Eigenvalues --- 0.23801 0.23844 0.23966 0.24216 0.24229 Eigenvalues --- 0.24329 0.24388 0.24476 0.24690 0.24779 Eigenvalues --- 0.24822 0.24864 0.24868 0.24926 0.24931 Eigenvalues --- 0.24949 0.24951 0.24960 0.24974 0.24983 Eigenvalues --- 0.24988 0.25004 0.25021 0.25029 0.25111 Eigenvalues --- 0.25156 0.25301 0.25432 0.25587 0.26038 Eigenvalues --- 0.26107 0.26591 0.26956 0.27001 0.27461 Eigenvalues --- 0.27632 0.28004 0.28206 0.28234 0.28417 Eigenvalues --- 0.28488 0.28640 0.28692 0.28724 0.29144 Eigenvalues --- 0.29604 0.29644 0.29921 0.30510 0.30595 Eigenvalues --- 0.30748 0.31303 0.31569 0.31631 0.31807 Eigenvalues --- 0.32057 0.32365 0.32437 0.32459 0.32515 Eigenvalues --- 0.32615 0.32798 0.33003 0.33578 0.33742 Eigenvalues --- 0.33866 0.33885 0.33895 0.33929 0.33931 Eigenvalues --- 0.33951 0.33960 0.33961 0.33975 0.33982 Eigenvalues --- 0.33991 0.34025 0.34058 0.34126 0.34142 Eigenvalues --- 0.34168 0.34174 0.34209 0.34226 0.34235 Eigenvalues --- 0.34240 0.34254 0.34273 0.34279 0.34308 Eigenvalues --- 0.34328 0.34336 0.34345 0.34348 0.34354 Eigenvalues --- 0.34368 0.34377 0.34380 0.34410 0.34422 Eigenvalues --- 0.34426 0.34431 0.34446 0.34448 0.34458 Eigenvalues --- 0.34465 0.34521 0.34524 0.34542 0.34568 Eigenvalues --- 0.34608 0.34611 0.34648 0.34672 0.34714 Eigenvalues --- 0.34721 0.34746 0.34816 0.34902 0.35019 Eigenvalues --- 0.35043 0.35428 0.35567 0.35589 0.35641 Eigenvalues --- 0.36056 0.36134 0.36225 0.36324 0.36670 Eigenvalues --- 0.37340 0.37561 0.37718 0.37879 0.38682 Eigenvalues --- 0.38952 0.39363 0.39752 0.40804 0.41144 Eigenvalues --- 0.41760 0.41951 0.42334 0.43381 0.43829 Eigenvalues --- 0.44338 0.44677 0.44930 0.45211 0.45337 Eigenvalues --- 0.45437 0.45503 0.45943 0.45980 0.46007 Eigenvalues --- 0.46074 0.46116 0.46379 0.47030 0.47735 Eigenvalues --- 0.48386 0.48530 0.48709 0.49014 0.49060 Eigenvalues --- 0.49343 0.49554 0.50280 0.51307 0.51352 Eigenvalues --- 0.52093 0.52584 0.52620 0.53082 0.53585 Eigenvalues --- 0.54470 0.55101 0.58547 0.61072 0.66581 Eigenvalues --- 0.72571 0.74277 0.78653 0.82613 0.83598 Eigenvalues --- 0.85408 0.88496 0.89757 0.91008 0.91257 Eigenvalues --- 0.91715 0.92256 0.93091 1.44707 1.64289 Eigenvalues --- 5.30346 26.50306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.29731227D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -2.02D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7229677097D-02 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 1.48D-05 Info= 0 Equed=N FErr= 8.37D-12 BErr= 7.39D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.09069 0.35178 -0.12364 0.12996 -0.46565 RFO-DIIS coefs: -0.23860 0.11418 0.14128 Iteration 1 RMS(Cart)= 0.01599274 RMS(Int)= 0.00016537 Iteration 2 RMS(Cart)= 0.00020572 RMS(Int)= 0.00002417 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002417 ITry= 1 IFail=0 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 8.66D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98470 -0.00029 -0.00001 -0.00017 -0.00018 1.98453 R2 2.74271 -0.00008 0.00029 -0.00048 -0.00019 2.74252 R3 2.58439 -0.00005 0.00026 -0.00025 0.00001 2.58439 R4 2.06900 -0.00004 -0.00019 -0.00011 -0.00029 2.06871 R5 2.91644 0.00010 0.00001 0.00001 0.00003 2.91647 R6 2.91960 -0.00004 0.00010 0.00011 0.00021 2.91981 R7 2.07481 0.00001 -0.00000 0.00002 0.00001 2.07483 R8 2.07054 -0.00001 0.00021 -0.00004 0.00017 2.07071 R9 2.89142 -0.00024 -0.00013 0.00005 -0.00008 2.89134 R10 2.06215 -0.00002 0.00005 -0.00011 -0.00006 2.06210 R11 2.06549 0.00001 -0.00005 0.00004 -0.00001 2.06548 R12 3.48557 -0.00000 -0.00070 0.00041 -0.00029 3.48528 R13 3.44891 0.00001 -0.00001 0.00004 0.00003 3.44894 R14 4.73404 -0.00025 0.00309 -0.00041 0.00268 4.73672 R15 2.06578 -0.00000 0.00001 0.00000 0.00001 2.06579 R16 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R17 2.06667 0.00001 -0.00002 0.00001 -0.00001 2.06666 R18 2.32123 0.00009 0.00001 0.00005 0.00006 2.32129 R19 2.57455 -0.00012 -0.00006 -0.00018 -0.00024 2.57431 R20 1.91932 0.00003 0.00020 -0.00004 0.00016 1.91947 R21 2.76444 -0.00008 0.00026 -0.00028 -0.00002 2.76442 R22 2.59942 -0.00001 -0.00016 -0.00003 -0.00019 2.59923 R23 2.06884 0.00001 0.00005 -0.00001 0.00004 2.06887 R24 2.91654 0.00006 0.00016 0.00002 0.00018 2.91672 R25 2.90650 -0.00008 -0.00010 0.00009 -0.00000 2.90650 R26 2.06957 -0.00004 -0.00001 -0.00007 -0.00008 2.06949 R27 2.06746 -0.00000 0.00004 -0.00000 0.00004 2.06750 R28 3.46159 -0.00000 -0.00040 0.00029 -0.00011 3.46148 R29 3.59414 -0.00011 0.00031 -0.00055 -0.00025 3.59390 R30 2.33233 0.00011 -0.00018 0.00013 -0.00006 2.33228 R31 2.54763 -0.00015 0.00046 -0.00021 0.00025 2.54787 R32 1.91234 0.00009 0.00000 0.00010 0.00011 1.91245 R33 2.74408 0.00009 0.00021 0.00006 0.00027 2.74435 R34 2.58486 0.00012 0.00011 0.00009 0.00020 2.58507 R35 2.07046 0.00001 -0.00008 0.00006 -0.00002 2.07044 R36 2.90922 0.00008 -0.00027 -0.00011 -0.00038 2.90884 R37 2.91017 0.00009 0.00020 0.00006 0.00026 2.91042 R38 2.06793 -0.00001 0.00002 -0.00005 -0.00003 2.06790 R39 2.06576 0.00001 0.00004 0.00004 0.00008 2.06583 R40 3.48023 0.00012 -0.00028 0.00009 -0.00019 3.48004 R41 3.57583 0.00001 -0.00013 -0.00019 -0.00032 3.57552 R42 2.33720 -0.00006 -0.00014 -0.00007 -0.00021 2.33698 R43 2.56149 -0.00016 0.00026 -0.00007 0.00019 2.56167 R44 1.93195 -0.00000 0.00000 0.00001 0.00001 1.93197 R45 2.75815 -0.00016 0.00015 -0.00023 -0.00008 2.75807 R46 2.06784 0.00003 -0.00009 0.00006 -0.00003 2.06781 R47 2.91289 0.00001 -0.00007 -0.00001 -0.00008 2.91280 R48 2.91987 -0.00000 -0.00008 0.00006 -0.00001 2.91986 R49 2.06207 -0.00000 0.00001 0.00003 0.00003 2.06210 R50 2.07575 0.00000 0.00006 -0.00003 0.00004 2.07579 R51 2.82725 0.00001 -0.00002 0.00005 0.00002 2.82727 R52 2.62391 -0.00001 -0.00015 0.00009 -0.00006 2.62384 R53 2.59451 0.00009 0.00008 -0.00003 0.00005 2.59456 R54 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 R55 2.57171 -0.00009 0.00007 -0.00005 0.00002 2.57173 R56 2.04005 -0.00000 -0.00000 -0.00000 -0.00001 2.04004 R57 2.49415 -0.00000 0.00003 -0.00001 0.00002 2.49417 R58 2.60633 0.00004 -0.00004 0.00004 0.00000 2.60633 R59 3.85034 0.00003 -0.00036 0.00008 -0.00028 3.85006 R60 2.03887 -0.00002 0.00002 -0.00001 0.00001 2.03888 R61 2.33193 0.00007 -0.00005 0.00009 0.00003 2.33197 R62 2.56876 -0.00014 0.00009 -0.00011 -0.00002 2.56874 R63 3.81881 -0.00007 0.00036 -0.00019 0.00016 3.81897 R64 3.86081 0.00007 0.00020 -0.00008 0.00012 3.86093 R65 3.85046 0.00001 0.00009 -0.00009 -0.00000 3.85045 R66 3.81150 -0.00005 0.00004 -0.00015 -0.00011 3.81139 R67 2.63827 0.00012 0.00005 0.00000 0.00005 2.63832 R68 2.63394 0.00012 -0.00016 0.00013 -0.00002 2.63391 R69 2.06149 0.00003 -0.00003 0.00003 0.00000 2.06149 R70 2.62075 -0.00005 -0.00024 0.00028 0.00004 2.62078 R71 2.64558 -0.00008 0.00017 -0.00012 0.00004 2.64563 R72 2.04941 0.00010 -0.00003 0.00009 0.00006 2.04947 R73 2.64041 -0.00002 -0.00012 0.00010 -0.00002 2.64039 R74 2.63665 -0.00008 0.00014 -0.00015 -0.00000 2.63664 R75 2.05087 0.00000 0.00002 -0.00002 -0.00000 2.05087 R76 2.64411 -0.00001 -0.00006 -0.00000 -0.00006 2.64405 R77 2.62339 0.00005 0.00002 0.00000 0.00002 2.62341 R78 2.05013 0.00000 0.00000 0.00001 0.00001 2.05014 R79 2.58952 -0.00000 -0.00018 0.00027 0.00010 2.58962 R80 2.59788 0.00002 0.00003 -0.00015 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-0.00002 0.00189 -0.00056 0.00132 -1.90942 D369 0.19824 -0.00000 0.00182 -0.00038 0.00144 0.19968 D370 3.09311 0.00002 -0.00041 0.00044 0.00003 3.09314 D371 -0.01790 0.00005 -0.00003 0.00014 0.00011 -0.01780 D372 -0.02838 0.00002 0.00092 0.00012 0.00104 -0.02734 D373 -3.13939 0.00005 0.00130 -0.00018 0.00112 -3.13827 D374 -1.13990 -0.00011 0.00140 -0.00051 0.00089 -1.13901 D375 1.00828 -0.00005 0.00134 -0.00035 0.00099 1.00927 D376 3.11042 -0.00008 0.00166 -0.00053 0.00113 3.11155 D377 1.97663 -0.00010 -0.00026 -0.00011 -0.00037 1.97627 D378 -2.15838 -0.00005 -0.00032 0.00006 -0.00026 -2.15864 D379 -0.05624 -0.00007 -0.00000 -0.00013 -0.00013 -0.05637 D380 1.15978 0.00002 0.00017 -0.00010 0.00007 1.15985 D381 -3.03898 0.00003 0.00003 -0.00005 -0.00001 -3.03899 D382 -0.95749 0.00002 0.00010 -0.00007 0.00003 -0.95746 D383 -1.05951 -0.00001 0.00034 -0.00016 0.00018 -1.05932 D384 1.02492 -0.00001 0.00021 -0.00011 0.00010 1.02502 D385 3.10641 -0.00001 0.00028 -0.00014 0.00014 3.10655 D386 3.10461 -0.00001 0.00008 -0.00001 0.00007 3.10468 D387 -1.09415 -0.00001 -0.00005 0.00004 -0.00001 -1.09416 D388 0.98734 -0.00001 0.00002 0.00001 0.00003 0.98737 D389 0.04260 -0.00001 -0.00091 0.00045 -0.00046 0.04214 D390 -3.08908 0.00000 0.00007 0.00001 0.00008 -3.08900 D391 3.14152 0.00000 -0.00072 0.00037 -0.00035 3.14117 D392 0.00984 0.00002 0.00026 -0.00007 0.00019 0.01004 D393 -0.08409 -0.00006 0.00007 -0.00084 -0.00077 -0.08486 D394 3.08122 0.00001 -0.00005 -0.00005 -0.00010 3.08112 D395 3.10077 -0.00007 -0.00012 -0.00076 -0.00088 3.09990 D396 -0.01710 -0.00000 -0.00024 0.00004 -0.00021 -0.01731 D397 -3.13042 -0.00001 0.00079 -0.00036 0.00043 -3.12999 D398 0.01992 0.00001 0.00006 0.00006 0.00012 0.02004 D399 0.00138 -0.00002 -0.00018 0.00007 -0.00011 0.00128 D400 -3.13146 -0.00000 -0.00091 0.00049 -0.00041 -3.13188 D401 -0.01123 0.00002 0.00003 -0.00005 -0.00002 -0.01125 D402 3.12873 0.00004 0.00001 -0.00054 -0.00053 3.12820 D403 3.12113 -0.00000 0.00079 -0.00049 0.00030 3.12144 D404 -0.02209 0.00002 0.00077 -0.00098 -0.00021 -0.02229 D405 -1.00313 -0.00001 -0.00002 -0.00033 -0.00035 -1.00348 D406 1.09137 -0.00001 -0.00013 -0.00029 -0.00042 1.09095 D407 -3.10363 -0.00001 0.00002 -0.00041 -0.00039 -3.10401 D408 2.14918 0.00001 -0.00091 0.00018 -0.00072 2.14845 D409 -2.03950 0.00002 -0.00102 0.00022 -0.00079 -2.04030 D410 0.04869 0.00001 -0.00086 0.00010 -0.00076 0.04792 D411 -3.09993 0.00006 0.00001 0.00080 0.00081 -3.09913 D412 0.01820 -0.00001 0.00013 0.00001 0.00014 0.01834 D413 0.04321 0.00004 0.00003 0.00126 0.00129 0.04450 D414 -3.12185 -0.00003 0.00015 0.00048 0.00063 -3.12122 D415 1.91484 -0.00009 -0.00084 -0.00089 -0.00173 1.91312 D416 -2.29995 -0.00003 -0.00020 -0.00111 -0.00131 -2.30126 D417 -0.25536 -0.00002 -0.00036 -0.00108 -0.00144 -0.25680 D418 -1.22867 -0.00006 -0.00086 -0.00146 -0.00233 -1.23100 D419 0.83972 -0.00000 -0.00022 -0.00169 -0.00191 0.83781 D420 2.88431 0.00000 -0.00038 -0.00166 -0.00204 2.88227 D421 1.92982 0.00009 -0.00509 0.00047 -0.00463 1.92519 D422 -2.23811 0.00008 -0.00650 0.00051 -0.00599 -2.24410 D423 -0.20348 0.00008 -0.00686 0.00080 -0.00606 -0.20954 D424 -0.18306 0.00002 -0.00586 0.00078 -0.00508 -0.18814 D425 1.93219 0.00001 -0.00727 0.00083 -0.00644 1.92575 D426 -2.31636 0.00001 -0.00763 0.00112 -0.00651 -2.32288 D427 -2.20168 0.00002 -0.00576 0.00063 -0.00514 -2.20681 D428 -0.08642 0.00000 -0.00717 0.00067 -0.00650 -0.09292 D429 1.94821 0.00000 -0.00753 0.00096 -0.00657 1.94164 D430 3.07774 -0.00001 0.00789 -0.00050 0.00739 3.08513 D431 -0.07150 0.00008 0.00707 0.00051 0.00758 -0.06392 D432 0.93290 -0.00006 0.00949 -0.00083 0.00866 0.94156 D433 -2.21634 0.00003 0.00866 0.00018 0.00885 -2.20749 D434 -1.04008 -0.00000 0.00903 -0.00058 0.00845 -1.03163 D435 2.09387 0.00009 0.00820 0.00043 0.00864 2.10251 D436 -2.52982 -0.00006 -0.01329 0.00140 -0.01188 -2.54170 D437 -0.41402 -0.00002 -0.01414 0.00203 -0.01211 -0.42613 D438 1.68092 0.00001 -0.01591 0.00262 -0.01330 1.66762 D439 0.59170 -0.00002 -0.01397 0.00250 -0.01146 0.58024 D440 2.70750 0.00002 -0.01482 0.00313 -0.01169 2.69581 D441 -1.48075 0.00005 -0.01660 0.00372 -0.01288 -1.49363 D442 -2.57230 -0.00001 0.01896 -0.00042 0.01854 -2.55376 D443 -0.44315 -0.00003 0.02004 -0.00083 0.01921 -0.42394 D444 1.65853 -0.00000 0.02084 -0.00058 0.02026 1.67879 D445 0.56426 0.00003 0.01869 -0.00011 0.01858 0.58284 D446 2.69341 0.00000 0.01977 -0.00053 0.01924 2.71265 D447 -1.48810 0.00003 0.02057 -0.00028 0.02029 -1.46780 D448 -1.43132 0.00002 0.05445 -0.00163 0.05282 -1.37849 D449 0.66683 0.00001 0.05208 -0.00133 0.05075 0.71758 D450 2.77975 -0.00012 0.05223 -0.00262 0.04962 2.82937 D451 1.68600 0.00005 0.05048 0.00150 0.05199 1.73798 D452 -2.49904 0.00004 0.04812 0.00180 0.04992 -2.44913 D453 -0.38612 -0.00008 0.04827 0.00052 0.04878 -0.33734 Item Value Threshold Converged? Maximum Force 0.000599 0.002500 YES RMS Force 0.000101 0.001667 YES Maximum Displacement 0.148361 0.010000 NO RMS Displacement 0.015997 0.006667 NO Predicted change in Energy=-1.061696D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 19:12:53 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.755613 -1.679471 2.543721 2 1 0 16.407637 -2.041790 1.804508 3 6 0 15.006699 -0.465297 2.277023 4 1 0 14.906340 0.119394 3.197054 5 6 0 15.704598 0.357374 1.173389 6 1 0 15.882002 -0.312884 0.322051 7 1 0 15.017658 1.142734 0.838660 8 6 0 17.070966 0.940897 1.538800 9 1 0 17.691081 0.179291 2.014364 10 1 0 17.590641 1.263956 0.633134 11 16 0 17.093601 2.364743 2.710854 12 6 0 16.129101 3.584763 1.755716 13 1 0 15.079596 3.284092 1.699590 14 1 0 16.209504 4.534690 2.288163 15 1 0 16.546687 3.704644 0.752082 16 6 0 13.562485 -0.733012 1.797543 17 8 0 12.667147 0.101506 1.901710 18 7 0 21.538768 10.728033 -0.033631 19 1 0 21.329087 10.649897 -1.024419 20 6 0 21.241889 9.516772 0.731026 21 1 0 20.251444 9.584363 1.192584 22 6 0 21.305194 8.293899 -0.208573 23 1 0 22.311167 8.210694 -0.633305 24 1 0 21.105862 7.380654 0.359972 25 16 0 20.129588 8.347634 -1.612254 26 6 0 22.222303 9.277173 1.891624 27 8 0 21.817910 8.705953 2.908185 28 7 0 21.284603 9.378292 6.131468 29 1 0 20.323037 9.324859 5.820460 30 6 0 21.749868 8.342610 7.036959 31 1 0 21.992232 8.783006 8.010464 32 6 0 20.688708 7.239357 7.198788 33 1 0 20.518955 6.736530 6.241806 34 1 0 21.062577 6.502474 7.914536 35 16 0 19.072827 7.921383 7.760129 36 6 0 23.065698 7.697181 6.563658 37 8 0 23.912397 7.324282 7.384281 38 7 0 23.197156 7.520813 5.226046 39 1 0 22.564714 7.992994 4.576221 40 6 0 24.426766 6.964679 4.670219 41 1 0 24.797482 6.239537 5.401037 42 6 0 24.198594 6.281346 3.307549 43 1 0 23.884608 7.035813 2.584399 44 1 0 25.173390 5.917390 2.955516 45 6 0 23.195419 5.171376 3.309426 46 7 0 23.503811 3.851454 3.610378 47 1 0 24.413103 3.488113 3.853727 48 6 0 22.368981 3.109535 3.493040 49 1 0 22.319626 2.044308 3.661176 50 7 0 21.353522 3.876166 3.142127 51 6 0 21.852109 5.156838 3.025902 52 1 0 21.215166 5.985948 2.759514 53 6 0 25.444380 8.122492 4.563761 54 8 0 25.641211 8.758523 3.524754 55 26 0 19.444493 3.220459 2.865526 56 6 0 20.383794 0.009950 3.629199 57 6 0 20.074688 2.608849 -0.430211 58 6 0 18.520293 6.444002 2.095247 59 6 0 18.847771 3.829820 6.161768 60 7 0 20.109820 1.631152 1.809340 61 6 0 20.359552 0.368664 2.280148 62 6 0 20.612094 -0.565449 1.180173 63 6 0 20.575235 0.182425 0.035198 64 6 0 20.258488 1.549008 0.445194 65 6 0 20.762019 -0.296031 -1.376016 66 6 0 20.710106 -2.059129 1.328377 67 6 0 19.319041 -2.715987 1.501446 68 6 0 18.436161 -2.722362 0.224044 69 8 0 19.002696 -2.902539 -0.877437 70 8 0 17.177549 -2.587274 0.406513 71 7 0 19.310608 4.327756 1.153715 72 6 0 19.640124 3.899479 -0.105492 73 6 0 19.459800 4.958723 -1.072716 74 6 0 19.007435 6.055722 -0.366265 75 6 0 18.928923 5.638469 1.029226 76 6 0 19.728632 4.828371 -2.545308 77 6 0 18.645501 7.415754 -0.873362 78 6 0 17.552428 7.435678 -1.951234 79 7 0 18.752684 4.817522 3.925004 80 6 0 18.446771 6.065249 3.436091 81 6 0 18.066483 6.957109 4.511571 82 6 0 18.141186 6.216045 5.671968 83 6 0 18.586900 4.883602 5.279062 84 6 0 17.716621 8.406650 4.325468 85 6 0 17.869032 6.626021 7.087156 86 6 0 16.457547 7.176424 7.340630 87 7 0 19.595753 2.136440 4.559609 88 6 0 19.324081 2.568591 5.830604 89 6 0 19.617311 1.522648 6.804177 90 6 0 20.075360 0.443398 6.100161 91 6 0 20.039545 0.846620 4.689469 92 6 0 19.421161 1.660313 8.284926 93 6 0 20.533215 -0.892269 6.610322 94 6 0 19.590726 -2.084775 6.299211 95 6 0 20.156179 -3.113001 5.250333 96 8 0 19.420837 -4.106204 5.049938 97 8 0 21.270913 -2.832056 4.720491 98 1 0 19.986033 2.507161 8.700939 99 1 0 18.365003 1.823534 8.541831 100 1 0 19.746717 0.756606 8.808687 101 1 0 18.452519 8.907850 3.682246 102 1 0 16.734206 8.539828 3.849258 103 1 0 17.696669 8.941201 5.279221 104 1 0 20.597065 4.187503 -2.734529 105 1 0 18.879967 4.377352 -3.080010 106 1 0 19.934860 5.800685 -3.002048 107 1 0 20.385637 -1.321723 -1.464609 108 1 0 20.212224 0.325541 -2.092402 109 1 0 21.821664 -0.274340 -1.676924 110 1 0 19.370147 -2.645605 7.216802 111 1 0 18.619423 -1.733320 5.930333 112 1 0 16.254558 8.072665 6.748030 113 1 0 15.723002 6.412821 7.062353 114 1 0 16.315106 7.423007 8.399810 115 1 0 17.850782 6.876700 -2.842415 116 1 0 16.649048 6.965119 -1.548399 117 1 0 17.306777 8.461950 -2.250374 118 1 0 19.475192 -3.756227 1.817341 119 1 0 18.784065 -2.241113 2.329686 120 1 0 21.492714 -1.157596 6.146579 121 1 0 20.700331 -0.809522 7.692564 122 1 0 21.174864 -2.488983 0.435415 123 1 0 21.316604 -2.324872 2.202472 124 1 0 18.673496 4.005909 7.217991 125 1 0 18.234875 7.466983 1.871931 126 1 0 20.253829 2.404626 -1.480172 127 1 0 20.692843 -1.005181 3.882266 128 1 0 18.002305 5.762038 7.740289 129 1 0 18.307784 8.041449 -0.044008 130 6 0 15.511355 -2.413562 3.671456 131 8 0 14.687735 -2.067692 4.523103 132 6 0 16.315687 -3.699557 3.775707 133 1 0 15.695855 -4.455016 4.269580 134 1 0 16.628138 -4.057024 2.789193 135 1 0 17.229532 -3.575046 4.374582 136 7 0 13.396118 -1.924563 1.158566 137 1 0 14.146676 -2.601902 1.158027 138 1 0 12.471784 -2.187583 0.853228 139 6 0 21.362228 11.970174 0.530096 140 8 0 21.233597 12.137157 1.735469 141 6 0 21.344832 13.130407 -0.456350 142 1 0 21.791272 14.005986 0.020140 143 1 0 21.876285 12.906391 -1.386935 144 1 0 20.305062 13.375989 -0.704329 145 7 0 23.509259 9.611914 1.669048 146 1 0 24.236138 9.387269 2.353380 147 1 0 23.750949 10.133048 0.839234 148 6 0 21.989045 10.540141 5.972792 149 8 0 23.112080 10.680821 6.453228 150 6 0 21.302012 11.610157 5.143255 151 1 0 21.398039 11.393866 4.073692 152 1 0 20.232547 11.681585 5.372558 153 1 0 21.783466 12.568767 5.345612 154 7 0 26.082932 8.392369 5.733020 155 1 0 25.644490 8.036909 6.583928 156 1 0 26.533854 9.297823 5.789039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334009 0.0149060 0.0134660 Leave Link 202 at Tue Apr 1 19:12:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18753.7205746265 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 19:12:53 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75165 LenP2D= 218423. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1285 1291 1297 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 19:12:56 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 19:12:57 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001014 0.001245 -0.004164 Rot= 1.000000 0.000042 0.000059 0.000042 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98998515093 Leave Link 401 at Tue Apr 1 19:13:07 2025, MaxMem= 4026531840 cpu: 187.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87902868007 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87902868007 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.826 Goal= None Shift= 0.000 GapD= 0.826 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.95D-05 MaxDP=5.11D-03 OVMax= 5.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 1.00D+00 E= -5072.88097235515 Delta-E= -0.001943675081 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88097235515 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.665D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.664D-01 0.107D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=7.49D-04 DE=-1.94D-03 OVMax= 1.32D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.93D-06 CP: 1.00D+00 1.08D+00 E= -5072.88098191459 Delta-E= -0.000009559444 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88098191459 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 4.59D-01 WtEn= 5.41D-01 Coeff-Com: -0.452D-01 0.624D+00 0.421D+00 Coeff-En: 0.000D+00 0.251D+00 0.749D+00 Coeff: -0.207D-01 0.422D+00 0.599D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=7.84D-04 DE=-9.56D-06 OVMax= 2.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.31D-06 CP: 1.00D+00 1.09D+00 2.04D-01 E= -5072.88097922735 Delta-E= 0.000002687240 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -5072.88098191459 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 Coeff-Com: -0.197D-01 0.245D+00 0.452D+00 0.323D+00 Coeff-En: 0.000D+00 0.000D+00 0.530D+00 0.470D+00 Coeff: -0.909D-02 0.113D+00 0.494D+00 0.402D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=4.76D-04 DE= 2.69D-06 OVMax= 2.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.09D+00 5.98D-01 3.18D-01 E= -5072.88099482534 Delta-E= -0.000015597987 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88099482534 IErMin= 5 ErrMin= 6.88D-05 ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-06 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.121D+00 0.357D+00 0.302D+00 0.231D+00 Coeff: -0.105D-01 0.121D+00 0.357D+00 0.302D+00 0.231D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.84D-04 DE=-1.56D-05 OVMax= 5.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 1.00D+00 1.09D+00 6.00D-01 4.13D-01 3.63D-01 E= -5072.88099711321 Delta-E= -0.000002287867 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88099711321 IErMin= 6 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 3.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.344D-01 0.180D+00 0.171D+00 0.212D+00 0.406D+00 Coeff: -0.346D-02 0.344D-01 0.180D+00 0.171D+00 0.212D+00 0.406D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.51D-07 MaxDP=1.14D-04 DE=-2.29D-06 OVMax= 2.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 1.10D+00 5.92D-01 4.64D-01 3.86D-01 CP: 5.23D-01 E= -5072.88099727229 Delta-E= -0.000000159078 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88099727229 IErMin= 7 ErrMin= 7.55D-06 ErrMax= 7.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-04-0.552D-02 0.521D-01 0.607D-01 0.118D+00 0.362D+00 Coeff-Com: 0.413D+00 Coeff: 0.309D-04-0.552D-02 0.521D-01 0.607D-01 0.118D+00 0.362D+00 Coeff: 0.413D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=5.14D-05 DE=-1.59D-07 OVMax= 1.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.10D+00 6.09D-01 4.50D-01 4.58D-01 CP: 6.94D-01 5.99D-01 E= -5072.88099737284 Delta-E= -0.000000100554 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88099737284 IErMin= 8 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-09 BMatP= 8.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-03-0.101D-01-0.147D-02 0.606D-02 0.350D-01 0.158D+00 Coeff-Com: 0.263D+00 0.549D+00 Coeff: 0.659D-03-0.101D-01-0.147D-02 0.606D-02 0.350D-01 0.158D+00 Coeff: 0.263D+00 0.549D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=3.52D-05 DE=-1.01D-07 OVMax= 6.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 1.10D+00 6.08D-01 4.59D-01 4.65D-01 CP: 7.63D-01 8.04D-01 1.09D+00 E= -5072.88099739167 Delta-E= -0.000000018830 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88099739167 IErMin= 9 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 7.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.387D-02-0.161D-01-0.145D-01-0.154D-01-0.189D-01 Coeff-Com: 0.215D-01 0.288D+00 0.759D+00 Coeff: 0.345D-03-0.387D-02-0.161D-01-0.145D-01-0.154D-01-0.189D-01 Coeff: 0.215D-01 0.288D+00 0.759D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=4.09D-05 DE=-1.88D-08 OVMax= 6.85D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.19D-08 CP: 1.00D+00 1.10D+00 6.10D-01 4.62D-01 4.87D-01 CP: 8.30D-01 9.42D-01 1.53D+00 1.18D+00 E= -5072.88099740453 Delta-E= -0.000000012857 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88099740453 IErMin=10 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.370D-02-0.128D-01-0.168D-01-0.379D-01-0.126D+00 Coeff-Com: -0.164D+00-0.133D+00 0.660D+00 0.827D+00 Coeff: -0.152D-03 0.370D-02-0.128D-01-0.168D-01-0.379D-01-0.126D+00 Coeff: -0.164D+00-0.133D+00 0.660D+00 0.827D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=5.15D-05 DE=-1.29D-08 OVMax= 8.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.10D+00 6.12D-01 4.67D-01 5.04D-01 CP: 9.12D-01 1.13D+00 2.02D+00 1.93D+00 1.03D+00 E= -5072.88099741208 Delta-E= -0.000000007552 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88099741208 IErMin=11 ErrMin= 5.20D-07 ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.444D-02-0.263D-02-0.628D-02-0.217D-01-0.878D-01 Coeff-Com: -0.133D+00-0.215D+00 0.195D+00 0.614D+00 0.653D+00 Coeff: -0.256D-03 0.444D-02-0.263D-02-0.628D-02-0.217D-01-0.878D-01 Coeff: -0.133D+00-0.215D+00 0.195D+00 0.614D+00 0.653D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.73D-08 MaxDP=2.86D-05 DE=-7.55D-09 OVMax= 4.45D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.10D+00 6.13D-01 4.69D-01 5.15D-01 CP: 9.51D-01 1.23D+00 2.32D+00 2.27D+00 1.49D+00 CP: 8.90D-01 E= -5072.88099741440 Delta-E= -0.000000002321 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88099741440 IErMin=12 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.221D-02 0.140D-02-0.207D-03-0.603D-02-0.310D-01 Coeff-Com: -0.537D-01-0.117D+00-0.208D-01 0.230D+00 0.450D+00 0.546D+00 Coeff: -0.142D-03 0.221D-02 0.140D-02-0.207D-03-0.603D-02-0.310D-01 Coeff: -0.537D-01-0.117D+00-0.208D-01 0.230D+00 0.450D+00 0.546D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=8.85D-06 DE=-2.32D-09 OVMax= 1.51D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.10D+00 6.13D-01 4.70D-01 5.19D-01 CP: 9.64D-01 1.26D+00 2.41D+00 2.41D+00 1.57D+00 CP: 1.15D+00 7.39D-01 E= -5072.88099741538 Delta-E= -0.000000000982 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88099741538 IErMin=13 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-04 0.445D-03 0.177D-02 0.155D-02 0.127D-02 0.168D-03 Coeff-Com: -0.472D-02-0.294D-01-0.652D-01 0.532D-02 0.156D+00 0.406D+00 Coeff-Com: 0.527D+00 Coeff: -0.377D-04 0.445D-03 0.177D-02 0.155D-02 0.127D-02 0.168D-03 Coeff: -0.472D-02-0.294D-01-0.652D-01 0.532D-02 0.156D+00 0.406D+00 Coeff: 0.527D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=3.52D-06 DE=-9.82D-10 OVMax= 6.73D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.86D-09 CP: 1.00D+00 1.10D+00 6.13D-01 4.70D-01 5.19D-01 CP: 9.69D-01 1.27D+00 2.44D+00 2.45D+00 1.64D+00 CP: 1.20D+00 9.88D-01 6.77D-01 E= -5072.88099741489 Delta-E= 0.000000000487 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88099741538 IErMin=14 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 4.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-05-0.265D-03 0.997D-03 0.125D-02 0.260D-02 0.850D-02 Coeff-Com: 0.109D-01 0.895D-02-0.452D-01-0.584D-01-0.184D-02 0.168D+00 Coeff-Com: 0.420D+00 0.484D+00 Coeff: 0.956D-05-0.265D-03 0.997D-03 0.125D-02 0.260D-02 0.850D-02 Coeff: 0.109D-01 0.895D-02-0.452D-01-0.584D-01-0.184D-02 0.168D+00 Coeff: 0.420D+00 0.484D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=1.60D-06 DE= 4.87D-10 OVMax= 3.20D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.77D-09 CP: 1.00D+00 1.10D+00 6.13D-01 4.70D-01 5.20D-01 CP: 9.70D-01 1.27D+00 2.45D+00 2.46D+00 1.66D+00 CP: 1.25D+00 1.04D+00 9.89D-01 7.50D-01 E= -5072.88099741451 Delta-E= 0.000000000386 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -5072.88099741538 IErMin=15 ErrMin= 5.56D-08 ErrMax= 5.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.278D-03 0.326D-03 0.547D-03 0.155D-02 0.583D-02 Coeff-Com: 0.853D-02 0.123D-01-0.177D-01-0.419D-01-0.339D-01 0.332D-01 Coeff-Com: 0.185D+00 0.339D+00 0.507D+00 Coeff: 0.144D-04-0.278D-03 0.326D-03 0.547D-03 0.155D-02 0.583D-02 Coeff: 0.853D-02 0.123D-01-0.177D-01-0.419D-01-0.339D-01 0.332D-01 Coeff: 0.185D+00 0.339D+00 0.507D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=7.68D-07 DE= 3.86D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -5072.88099741 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0158 KE= 4.994044450905D+03 PE=-4.949112970111D+04 EE= 2.067048367817D+04 Leave Link 502 at Tue Apr 1 19:18:56 2025, MaxMem= 4026531840 cpu: 6264.8 elap: 348.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 19:18:56 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75165 LenP2D= 218423. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 19:18:57 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 19:18:57 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 19:20:15 2025, MaxMem= 4026531840 cpu: 1397.1 elap: 77.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.02043502D+01 8.81426167D-01-1.32758860D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000398045 0.000478760 0.000504010 2 1 -0.000322582 -0.000023066 0.000224651 3 6 0.000118106 -0.000283426 0.000037745 4 1 -0.000054809 -0.000061529 -0.000011579 5 6 -0.000080198 0.000116337 0.000158897 6 1 0.000046729 0.000049143 -0.000043698 7 1 0.000016173 -0.000007284 -0.000035772 8 6 0.000141121 -0.000217781 -0.000153367 9 1 -0.000045379 -0.000014928 -0.000007910 10 1 0.000000470 0.000054961 0.000024773 11 16 -0.000052053 0.000077245 -0.000104494 12 6 0.000023351 0.000022203 -0.000001569 13 1 0.000001192 0.000001892 0.000001252 14 1 -0.000013542 0.000007946 -0.000004764 15 1 0.000004473 -0.000005258 -0.000003426 16 6 -0.000018651 0.000060397 -0.000415491 17 8 -0.000038236 0.000048476 0.000077551 18 7 -0.000083329 -0.000089977 0.000038449 19 1 -0.000005714 0.000005534 -0.000008523 20 6 0.000027159 0.000246249 -0.000023942 21 1 -0.000004884 -0.000035558 -0.000004606 22 6 -0.000012872 -0.000089080 0.000214301 23 1 -0.000029168 -0.000011658 0.000001353 24 1 -0.000034308 0.000021514 0.000002175 25 16 -0.000001700 0.000063334 -0.000134602 26 6 0.000293029 -0.000128792 -0.000231197 27 8 -0.000097448 0.000080921 0.000181621 28 7 0.000097714 -0.000046281 -0.000195001 29 1 -0.000140086 0.000050837 0.000106388 30 6 -0.000176388 0.000006804 0.000193886 31 1 -0.000042516 -0.000093819 0.000061842 32 6 0.000045350 -0.000028476 -0.000109920 33 1 -0.000024637 -0.000000830 0.000028166 34 1 -0.000007479 -0.000000223 0.000021112 35 16 -0.000056583 -0.000004232 0.000063688 36 6 0.000284808 0.000308544 -0.000023348 37 8 -0.000006005 -0.000065604 -0.000124608 38 7 0.000024475 -0.000086151 0.000019972 39 1 -0.000001549 -0.000024641 -0.000014432 40 6 -0.000131950 0.000007184 -0.000018417 41 1 0.000028891 -0.000027854 0.000003407 42 6 0.000052445 0.000009426 -0.000012336 43 1 0.000000104 0.000016202 0.000016701 44 1 -0.000002688 -0.000011448 0.000005307 45 6 -0.000047675 0.000059754 -0.000068861 46 7 0.000006625 -0.000091991 -0.000010128 47 1 0.000001039 0.000016103 0.000014354 48 6 0.000010556 0.000035679 0.000021289 49 1 0.000001536 -0.000001264 -0.000017846 50 7 -0.000003616 -0.000007939 0.000004800 51 6 0.000011376 0.000002157 -0.000013950 52 1 0.000016648 -0.000022979 -0.000009855 53 6 -0.000032038 0.000082999 0.000334236 54 8 0.000136717 -0.000010777 -0.000047504 55 26 -0.000073796 -0.000028501 0.000074452 56 6 -0.000028133 0.000044664 0.000002412 57 6 -0.000070485 0.000050572 -0.000053823 58 6 -0.000035880 0.000013404 0.000111200 59 6 -0.000030038 0.000057062 0.000049195 60 7 -0.000032113 0.000096324 0.000083230 61 6 -0.000085880 -0.000028201 0.000038063 62 6 -0.000002213 -0.000222225 -0.000251858 63 6 -0.000340123 0.000520354 -0.000012130 64 6 0.000267196 -0.000386142 0.000013538 65 6 0.001084683 -0.000307546 0.000325505 66 6 -0.000134110 -0.000058553 0.000096749 67 6 0.000037098 0.000217825 -0.000036544 68 6 0.000635358 0.000017988 -0.000217903 69 8 -0.000055211 0.000130103 0.000106398 70 8 -0.000535705 -0.000043614 -0.000059137 71 7 0.000049900 0.000037181 0.000129014 72 6 0.000076071 -0.000075788 0.000004569 73 6 -0.000030027 -0.000074553 -0.000020223 74 6 0.000001717 0.000026044 -0.000050863 75 6 -0.000087403 -0.000043689 -0.000133430 76 6 -0.000017314 0.000020522 0.000011851 77 6 0.000078671 0.000000516 0.000059816 78 6 0.000023877 -0.000027017 -0.000033786 79 7 -0.000068426 -0.000049832 0.000144751 80 6 0.000046270 -0.000067402 -0.000197061 81 6 -0.000087911 0.000004543 0.000093492 82 6 0.000061385 0.000104557 -0.000042091 83 6 0.000040653 -0.000020231 -0.000016523 84 6 -0.000019360 0.000019407 0.000009614 85 6 0.000017005 0.000014166 0.000003492 86 6 -0.000013285 -0.000007196 -0.000028980 87 7 -0.000059438 0.000162986 0.000057151 88 6 0.000107476 -0.000019892 -0.000096205 89 6 -0.000038347 0.000022030 0.000021560 90 6 -0.000024245 0.000016040 0.000091680 91 6 -0.000006556 -0.000114415 -0.000037790 92 6 -0.000006805 -0.000011523 -0.000011283 93 6 0.000079176 0.000057517 -0.000005964 94 6 0.000014274 -0.000072311 0.000229057 95 6 -0.000155588 0.000081915 -0.000218457 96 8 0.000020733 0.000025194 0.000139966 97 8 0.000140499 -0.000044284 0.000029993 98 1 -0.000002164 -0.000002692 0.000000369 99 1 -0.000003997 -0.000005913 -0.000003907 100 1 0.000002087 -0.000006830 -0.000002185 101 1 0.000036656 -0.000006313 0.000014328 102 1 0.000014959 -0.000006528 -0.000014574 103 1 0.000003878 -0.000013367 -0.000013086 104 1 0.000009692 0.000000221 -0.000007761 105 1 0.000009195 -0.000000344 0.000001319 106 1 0.000004706 0.000010927 0.000011064 107 1 -0.000527932 0.000140756 -0.000231165 108 1 -0.000361774 0.000001504 -0.000085153 109 1 -0.000161374 0.000073127 0.000047243 110 1 -0.000056962 0.000012587 -0.000054329 111 1 -0.000020329 -0.000040520 -0.000073035 112 1 -0.000005415 -0.000000439 0.000005673 113 1 0.000000101 0.000001701 0.000002287 114 1 0.000010662 -0.000004469 -0.000005084 115 1 0.000000600 0.000016041 0.000007397 116 1 -0.000022163 0.000010463 -0.000001794 117 1 -0.000001394 -0.000001542 0.000004894 118 1 -0.000053414 -0.000050514 -0.000013700 119 1 -0.000016837 0.000011576 -0.000001746 120 1 0.000007891 -0.000014527 -0.000028790 121 1 0.000011986 -0.000008928 -0.000019457 122 1 0.000117757 -0.000004656 0.000057142 123 1 0.000007410 -0.000007172 -0.000040291 124 1 0.000005136 -0.000002350 0.000002833 125 1 0.000002009 -0.000002149 -0.000004112 126 1 0.000069832 -0.000086796 -0.000064452 127 1 -0.000012375 -0.000027853 0.000004847 128 1 -0.000006177 -0.000015009 0.000014735 129 1 -0.000029460 -0.000026570 -0.000013043 130 6 -0.000166738 -0.000182777 -0.000558131 131 8 -0.000011382 0.000089706 0.000149024 132 6 0.000114352 -0.000167300 -0.000118821 133 1 0.000018412 0.000067756 0.000103110 134 1 -0.000027000 0.000085310 0.000073446 135 1 0.000015075 -0.000100535 0.000072358 136 7 0.000191810 0.000030980 0.000531173 137 1 -0.000008949 -0.000153743 -0.000275678 138 1 0.000009469 0.000011157 -0.000085584 139 6 0.000084391 0.000002173 0.000066046 140 8 -0.000072471 -0.000001086 -0.000001331 141 6 -0.000123865 -0.000013470 -0.000047855 142 1 0.000049038 0.000010710 0.000001697 143 1 0.000034332 0.000017326 0.000013138 144 1 0.000023089 0.000003796 0.000000205 145 7 -0.000214721 -0.000075535 -0.000021120 146 1 -0.000004056 0.000008481 -0.000021261 147 1 -0.000010322 0.000069164 0.000026851 148 6 0.000235897 -0.000133123 -0.000316181 149 8 -0.000067250 0.000050232 0.000075954 150 6 0.000057629 -0.000209262 -0.000388848 151 1 0.000045519 0.000013010 0.000127881 152 1 0.000026647 0.000038398 0.000156118 153 1 -0.000111375 0.000190666 0.000111095 154 7 -0.000051857 -0.000124343 -0.000163732 155 1 0.000005246 0.000023720 0.000032569 156 1 -0.000037412 0.000029420 0.000047933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084683 RMS 0.000129527 Leave Link 716 at Tue Apr 1 19:20:15 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660163 RMS 0.000118801 Search for a local minimum. Step number 56 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11880D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 DE= -1.38D-05 DEPred=-1.06D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4573D+00 4.8760D-01 Trust test= 1.30D+00 RLast= 1.63D-01 DXMaxT set to 8.66D-01 ITU= 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 ITU= -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00001 0.00075 0.00102 0.00229 0.00243 Eigenvalues --- 0.00259 0.00268 0.00269 0.00308 0.00325 Eigenvalues --- 0.00335 0.00348 0.00391 0.00410 0.00461 Eigenvalues --- 0.00523 0.00530 0.00569 0.00621 0.00652 Eigenvalues --- 0.00690 0.00741 0.00769 0.00769 0.00782 Eigenvalues --- 0.00844 0.00901 0.00951 0.01010 0.01063 Eigenvalues --- 0.01092 0.01148 0.01182 0.01232 0.01235 Eigenvalues --- 0.01285 0.01351 0.01373 0.01389 0.01403 Eigenvalues --- 0.01415 0.01450 0.01468 0.01493 0.01527 Eigenvalues --- 0.01539 0.01546 0.01568 0.01586 0.01599 Eigenvalues --- 0.01620 0.01638 0.01685 0.01723 0.01764 Eigenvalues --- 0.01859 0.01864 0.01866 0.01913 0.01937 Eigenvalues --- 0.01951 0.01971 0.01979 0.02000 0.02029 Eigenvalues --- 0.02034 0.02051 0.02068 0.02101 0.02113 Eigenvalues --- 0.02139 0.02150 0.02170 0.02179 0.02199 Eigenvalues --- 0.02243 0.02257 0.02279 0.02297 0.02384 Eigenvalues --- 0.02419 0.02495 0.02558 0.02634 0.02735 Eigenvalues --- 0.02866 0.02931 0.03031 0.03097 0.03396 Eigenvalues --- 0.03434 0.03569 0.03643 0.03694 0.03742 Eigenvalues --- 0.03954 0.04111 0.04214 0.04303 0.04340 Eigenvalues --- 0.04520 0.04632 0.04665 0.04720 0.04765 Eigenvalues --- 0.04865 0.04902 0.04953 0.05040 0.05070 Eigenvalues --- 0.05131 0.05158 0.05213 0.05348 0.05354 Eigenvalues --- 0.05382 0.05407 0.05451 0.05596 0.05650 Eigenvalues --- 0.05671 0.05673 0.05681 0.05734 0.05828 Eigenvalues --- 0.05882 0.06020 0.06082 0.06252 0.06418 Eigenvalues --- 0.06496 0.06634 0.06712 0.06835 0.06896 Eigenvalues --- 0.06966 0.07006 0.07013 0.07044 0.07070 Eigenvalues --- 0.07076 0.07144 0.07180 0.07184 0.07203 Eigenvalues --- 0.07215 0.07265 0.07375 0.07453 0.07486 Eigenvalues --- 0.07522 0.07626 0.07848 0.08039 0.08455 Eigenvalues --- 0.08730 0.08945 0.09083 0.09219 0.09686 Eigenvalues --- 0.09756 0.09788 0.09850 0.09896 0.10084 Eigenvalues --- 0.10376 0.10893 0.11243 0.11582 0.11657 Eigenvalues --- 0.11927 0.12230 0.12648 0.13020 0.13210 Eigenvalues --- 0.13252 0.13374 0.13486 0.13589 0.13601 Eigenvalues --- 0.13806 0.14200 0.14341 0.14706 0.15279 Eigenvalues --- 0.15447 0.15656 0.15688 0.15831 0.15855 Eigenvalues --- 0.15901 0.15905 0.15965 0.15970 0.15986 Eigenvalues --- 0.15991 0.15994 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16010 0.16011 0.16014 0.16024 0.16036 Eigenvalues --- 0.16044 0.16048 0.16066 0.16077 0.16122 Eigenvalues --- 0.16153 0.16204 0.16315 0.16356 0.16391 Eigenvalues --- 0.16632 0.16732 0.17235 0.17483 0.17680 Eigenvalues --- 0.17918 0.18087 0.18299 0.18564 0.18922 Eigenvalues --- 0.19114 0.19307 0.19429 0.19663 0.19924 Eigenvalues --- 0.19974 0.20412 0.20519 0.20846 0.21122 Eigenvalues --- 0.21274 0.21862 0.22324 0.22478 0.22604 Eigenvalues --- 0.22678 0.22820 0.22881 0.23023 0.23102 Eigenvalues --- 0.23471 0.23525 0.23607 0.23647 0.23721 Eigenvalues --- 0.23806 0.23849 0.23990 0.24216 0.24281 Eigenvalues --- 0.24389 0.24397 0.24562 0.24691 0.24778 Eigenvalues --- 0.24823 0.24854 0.24873 0.24919 0.24931 Eigenvalues --- 0.24938 0.24950 0.24962 0.24982 0.24984 Eigenvalues --- 0.24990 0.25005 0.25015 0.25040 0.25134 Eigenvalues --- 0.25144 0.25322 0.25459 0.26038 0.26108 Eigenvalues --- 0.26377 0.26725 0.26982 0.27023 0.27463 Eigenvalues --- 0.27947 0.28085 0.28210 0.28360 0.28436 Eigenvalues --- 0.28614 0.28642 0.28709 0.28729 0.29112 Eigenvalues --- 0.29593 0.29654 0.29953 0.30542 0.30590 Eigenvalues --- 0.30729 0.31322 0.31579 0.31666 0.31916 Eigenvalues --- 0.32073 0.32364 0.32438 0.32458 0.32516 Eigenvalues --- 0.32652 0.32800 0.33093 0.33607 0.33741 Eigenvalues --- 0.33866 0.33885 0.33895 0.33929 0.33931 Eigenvalues --- 0.33951 0.33961 0.33968 0.33977 0.33981 Eigenvalues --- 0.33991 0.34029 0.34074 0.34130 0.34142 Eigenvalues --- 0.34173 0.34179 0.34210 0.34226 0.34237 Eigenvalues --- 0.34243 0.34265 0.34274 0.34287 0.34319 Eigenvalues --- 0.34334 0.34342 0.34347 0.34354 0.34365 Eigenvalues --- 0.34368 0.34377 0.34386 0.34411 0.34422 Eigenvalues --- 0.34430 0.34434 0.34443 0.34450 0.34459 Eigenvalues --- 0.34496 0.34521 0.34527 0.34539 0.34568 Eigenvalues --- 0.34608 0.34613 0.34644 0.34672 0.34713 Eigenvalues --- 0.34737 0.34806 0.34851 0.34934 0.35019 Eigenvalues --- 0.35314 0.35420 0.35584 0.35602 0.35701 Eigenvalues --- 0.36012 0.36142 0.36282 0.36370 0.36856 Eigenvalues --- 0.37377 0.37565 0.37761 0.38346 0.38672 Eigenvalues --- 0.39254 0.39550 0.39831 0.40752 0.41275 Eigenvalues --- 0.41776 0.41988 0.42268 0.43310 0.43826 Eigenvalues --- 0.44340 0.44676 0.44994 0.45208 0.45360 Eigenvalues --- 0.45496 0.45724 0.45942 0.45977 0.46011 Eigenvalues --- 0.46070 0.46343 0.46802 0.47042 0.47739 Eigenvalues --- 0.48372 0.48597 0.48708 0.49036 0.49058 Eigenvalues --- 0.49418 0.50024 0.50284 0.51315 0.51388 Eigenvalues --- 0.52095 0.52604 0.52650 0.53068 0.54128 Eigenvalues --- 0.54709 0.55130 0.58547 0.61501 0.71494 Eigenvalues --- 0.72971 0.74235 0.82367 0.83017 0.84166 Eigenvalues --- 0.85674 0.89470 0.90026 0.91028 0.91278 Eigenvalues --- 0.92218 0.92832 0.93139 1.46133 1.84907 Eigenvalues --- 5.34361 27.10858 Eigenvalue 1 is 1.39D-05 Eigenvector: D448 D451 D449 D452 D450 1 0.31720 0.31386 0.30533 0.30198 0.29832 D453 D444 D447 D25 D3 1 0.29497 0.12021 0.11946 -0.11710 -0.11611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.19314202D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.38D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1619763749D-01 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 4.55D-07 Info= 0 Equed=N FErr= 1.35D-10 BErr= 8.09D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.58D-07 Info= 0 Equed=N FErr= 1.12D-10 BErr= 7.73D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 8.38D-07 Info= 0 Equed=N FErr= 1.25D-10 BErr= 5.66D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.14D-06 Info= 0 Equed=N FErr= 1.02D-10 BErr= 7.51D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.91D-06 Info= 0 Equed=N FErr= 6.38D-11 BErr= 5.19D-17 RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.48622 0.92275 -1.19285 -0.22410 0.00798 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05025643 RMS(Int)= 0.00165904 Iteration 2 RMS(Cart)= 0.00203968 RMS(Int)= 0.00011876 Iteration 3 RMS(Cart)= 0.00001024 RMS(Int)= 0.00011853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011853 ITry= 1 IFail=0 DXMaxC= 4.50D-01 DCOld= 1.00D+10 DXMaxT= 8.66D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98453 -0.00035 -0.00039 -0.00028 -0.00067 1.98386 R2 2.74252 -0.00011 -0.00024 -0.00028 -0.00052 2.74200 R3 2.58439 -0.00011 0.00026 -0.00016 0.00010 2.58450 R4 2.06871 -0.00004 -0.00088 -0.00003 -0.00091 2.06780 R5 2.91647 0.00017 0.00003 0.00002 0.00005 2.91651 R6 2.91981 -0.00007 0.00060 0.00022 0.00082 2.92063 R7 2.07483 0.00001 0.00002 0.00002 0.00005 2.07487 R8 2.07071 -0.00000 0.00051 0.00000 0.00051 2.07122 R9 2.89134 -0.00029 -0.00015 -0.00016 -0.00031 2.89102 R10 2.06210 -0.00002 -0.00013 -0.00009 -0.00022 2.06188 R11 2.06548 -0.00000 -0.00003 0.00006 0.00003 2.06551 R12 3.48528 -0.00007 -0.00108 0.00017 -0.00091 3.48437 R13 3.44894 0.00001 0.00009 -0.00000 0.00009 3.44903 R14 4.73672 -0.00025 0.00860 -0.00086 0.00774 4.74446 R15 2.06579 -0.00000 0.00002 0.00002 0.00004 2.06582 R16 2.06346 0.00000 0.00001 -0.00001 -0.00000 2.06346 R17 2.06666 0.00000 -0.00002 0.00000 -0.00002 2.06665 R18 2.32129 0.00007 0.00011 0.00011 0.00023 2.32152 R19 2.57431 -0.00001 -0.00066 -0.00024 -0.00090 2.57340 R20 1.91947 0.00001 0.00049 0.00004 0.00053 1.92000 R21 2.76442 -0.00011 0.00009 -0.00015 -0.00006 2.76436 R22 2.59923 0.00003 -0.00061 -0.00003 -0.00064 2.59859 R23 2.06887 0.00000 0.00011 0.00001 0.00012 2.06899 R24 2.91672 0.00007 0.00057 -0.00001 0.00056 2.91728 R25 2.90650 -0.00006 0.00001 -0.00002 -0.00002 2.90648 R26 2.06949 -0.00003 -0.00019 -0.00009 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-0.00093 0.00266 -0.01207 D317 -0.00001 -0.00010 0.00041 -0.00042 -0.00002 -0.00002 D318 -3.14095 -0.00003 0.00128 -0.00024 0.00104 -3.13991 D319 0.00553 0.00013 -0.00028 0.00061 0.00033 0.00586 D320 -3.12850 0.00017 -0.00162 0.00013 -0.00148 -3.12998 D321 -3.13675 0.00005 -0.00120 0.00041 -0.00079 -3.13754 D322 0.01241 0.00009 -0.00254 -0.00006 -0.00259 0.00981 D323 -0.63236 -0.00005 0.00870 0.00069 0.00939 -0.62298 D324 1.44973 -0.00005 0.00908 0.00077 0.00985 1.45957 D325 -2.72260 -0.00005 0.00869 0.00075 0.00944 -2.71316 D326 2.51003 0.00004 0.00978 0.00091 0.01069 2.52072 D327 -1.69106 0.00005 0.01016 0.00099 0.01115 -1.67991 D328 0.41980 0.00005 0.00977 0.00098 0.01074 0.43054 D329 3.13666 -0.00014 -0.00041 -0.00153 -0.00194 3.13472 D330 -0.00952 -0.00011 0.00008 -0.00063 -0.00054 -0.01006 D331 -0.01211 -0.00018 0.00085 -0.00108 -0.00023 -0.01233 D332 3.12490 -0.00015 0.00135 -0.00018 0.00117 3.12607 D333 -1.12522 -0.00029 -0.00175 -0.00071 -0.00246 -1.12768 D334 1.00082 -0.00020 -0.00091 -0.00054 -0.00145 0.99937 D335 3.12473 -0.00024 -0.00120 -0.00092 -0.00212 3.12261 D336 2.02522 -0.00024 -0.00332 -0.00126 -0.00458 2.02064 D337 -2.13193 -0.00015 -0.00247 -0.00110 -0.00357 -2.13549 D338 -0.00802 -0.00020 -0.00276 -0.00147 -0.00423 -0.01225 D339 1.12874 0.00009 -0.00022 0.00004 -0.00018 1.12856 D340 -3.07844 0.00011 -0.00049 0.00015 -0.00034 -3.07877 D341 -0.99171 0.00010 -0.00036 0.00009 -0.00027 -0.99199 D342 -1.06042 -0.00007 -0.00010 -0.00007 -0.00016 -1.06059 D343 1.01558 -0.00006 -0.00036 0.00004 -0.00032 1.01526 D344 3.10231 -0.00006 -0.00024 -0.00002 -0.00026 3.10205 D345 3.08023 -0.00004 0.00024 0.00030 0.00053 3.08076 D346 -1.12695 -0.00003 -0.00003 0.00040 0.00037 -1.12658 D347 0.95977 -0.00004 0.00010 0.00034 0.00044 0.96021 D348 0.03800 0.00008 0.00219 0.00036 0.00255 0.04055 D349 -3.07752 0.00008 0.00212 0.00003 0.00215 -3.07537 D350 3.11046 0.00007 0.00084 0.00030 0.00114 3.11160 D351 -0.00506 0.00007 0.00077 -0.00002 0.00074 -0.00432 D352 -0.02435 -0.00007 -0.00158 -0.00047 -0.00205 -0.02640 D353 3.08681 -0.00010 -0.00199 -0.00006 -0.00205 3.08476 D354 -3.09729 -0.00005 -0.00026 -0.00040 -0.00066 -3.09794 D355 0.01387 -0.00008 -0.00066 0.00001 -0.00065 0.01322 D356 -3.12186 -0.00003 -0.00064 -0.00030 -0.00094 -3.12279 D357 -0.01185 -0.00004 -0.00092 -0.00048 -0.00140 -0.01325 D358 -0.00599 -0.00003 -0.00058 0.00003 -0.00055 -0.00654 D359 3.10402 -0.00004 -0.00086 -0.00016 -0.00102 3.10300 D360 0.01376 -0.00002 0.00016 -0.00002 0.00013 0.01389 D361 3.13262 -0.00001 -0.00365 0.00040 -0.00325 3.12938 D362 -3.09405 -0.00000 0.00045 0.00018 0.00063 -3.09342 D363 0.02482 -0.00000 -0.00336 0.00061 -0.00275 0.02207 D364 -0.81261 -0.00002 0.00368 -0.00065 0.00304 -0.80957 D365 1.27143 -0.00001 0.00451 -0.00056 0.00395 1.27539 D366 -2.90265 0.00001 0.00482 -0.00045 0.00437 -2.89828 D367 2.28972 -0.00003 0.00334 -0.00088 0.00246 2.29218 D368 -1.90942 -0.00003 0.00417 -0.00079 0.00337 -1.90605 D369 0.19968 -0.00001 0.00447 -0.00068 0.00379 0.20347 D370 3.09314 0.00003 -0.00011 0.00042 0.00031 3.09346 D371 -0.01780 0.00006 0.00031 0.00001 0.00032 -0.01747 D372 -0.02734 0.00003 0.00346 0.00002 0.00349 -0.02385 D373 -3.13827 0.00006 0.00387 -0.00039 0.00350 -3.13477 D374 -1.13901 -0.00009 0.00312 -0.00014 0.00300 -1.13600 D375 1.00927 -0.00004 0.00326 0.00014 0.00341 1.01269 D376 3.11155 -0.00006 0.00394 -0.00019 0.00376 3.11531 D377 1.97627 -0.00009 -0.00130 0.00036 -0.00093 1.97534 D378 -2.15864 -0.00004 -0.00116 0.00063 -0.00052 -2.15916 D379 -0.05637 -0.00006 -0.00049 0.00030 -0.00017 -0.05654 D380 1.15985 -0.00000 0.00021 0.00004 0.00025 1.16010 D381 -3.03899 0.00000 -0.00007 0.00004 -0.00004 -3.03903 D382 -0.95746 0.00000 0.00008 0.00003 0.00010 -0.95736 D383 -1.05932 0.00000 0.00079 -0.00029 0.00051 -1.05882 D384 1.02502 0.00001 0.00051 -0.00029 0.00022 1.02525 D385 3.10655 0.00001 0.00066 -0.00030 0.00036 3.10691 D386 3.10468 -0.00001 0.00020 0.00004 0.00024 3.10492 D387 -1.09416 -0.00001 -0.00008 0.00003 -0.00005 -1.09421 D388 0.98737 -0.00001 0.00007 0.00003 0.00009 0.98746 D389 0.04214 -0.00001 -0.00185 0.00012 -0.00174 0.04040 D390 -3.08900 0.00000 -0.00011 0.00008 -0.00003 -3.08903 D391 3.14117 0.00000 -0.00129 0.00035 -0.00094 3.14023 D392 0.01004 0.00001 0.00045 0.00031 0.00076 0.01080 D393 -0.08486 -0.00005 -0.00164 -0.00051 -0.00214 -0.08700 D394 3.08112 -0.00000 0.00019 -0.00005 0.00014 3.08126 D395 3.09990 -0.00006 -0.00219 -0.00075 -0.00294 3.09696 D396 -0.01731 -0.00001 -0.00036 -0.00029 -0.00065 -0.01796 D397 -3.12999 0.00001 0.00134 -0.00025 0.00109 -3.12890 D398 0.02004 0.00002 0.00024 0.00002 0.00027 0.02031 D399 0.00128 -0.00001 -0.00037 -0.00022 -0.00059 0.00068 D400 -3.13188 0.00000 -0.00148 0.00006 -0.00142 -3.13329 D401 -0.01125 -0.00000 0.00014 0.00004 0.00017 -0.01108 D402 3.12820 0.00001 -0.00110 -0.00048 -0.00158 3.12662 D403 3.12144 -0.00001 0.00129 -0.00026 0.00104 3.12247 D404 -0.02229 -0.00000 0.00005 -0.00078 -0.00072 -0.02301 D405 -1.00348 -0.00001 -0.00084 -0.00024 -0.00108 -1.00456 D406 1.09095 -0.00000 -0.00108 -0.00021 -0.00129 1.08966 D407 -3.10401 -0.00001 -0.00090 -0.00031 -0.00121 -3.10522 D408 2.14845 0.00001 -0.00219 0.00010 -0.00209 2.14637 D409 -2.04030 0.00001 -0.00242 0.00013 -0.00230 -2.04259 D410 0.04792 0.00001 -0.00225 0.00003 -0.00222 0.04571 D411 -3.09913 0.00006 0.00195 0.00061 0.00256 -3.09656 D412 0.01834 0.00001 0.00014 0.00016 0.00029 0.01863 D413 0.04450 0.00005 0.00313 0.00111 0.00425 0.04875 D414 -3.12122 -0.00000 0.00132 0.00065 0.00198 -3.11924 D415 1.91312 -0.00004 -0.00412 -0.00200 -0.00612 1.90700 D416 -2.30126 -0.00002 -0.00292 -0.00184 -0.00476 -2.30603 D417 -0.25680 -0.00001 -0.00329 -0.00185 -0.00514 -0.26195 D418 -1.23100 -0.00003 -0.00559 -0.00261 -0.00820 -1.23920 D419 0.83781 -0.00001 -0.00439 -0.00246 -0.00684 0.83096 D420 2.88227 0.00000 -0.00476 -0.00247 -0.00722 2.87504 D421 1.92519 0.00004 -0.01295 -0.00066 -0.01361 1.91159 D422 -2.24410 0.00005 -0.01685 -0.00084 -0.01769 -2.26179 D423 -0.20954 0.00007 -0.01736 -0.00056 -0.01793 -0.22747 D424 -0.18814 0.00000 -0.01419 -0.00088 -0.01507 -0.20321 D425 1.92575 0.00001 -0.01809 -0.00106 -0.01915 1.90660 D426 -2.32288 0.00003 -0.01860 -0.00078 -0.01939 -2.34226 D427 -2.20681 0.00000 -0.01437 -0.00086 -0.01523 -2.22205 D428 -0.09292 0.00001 -0.01827 -0.00105 -0.01932 -0.11224 D429 1.94164 0.00003 -0.01879 -0.00076 -0.01955 1.92208 D430 3.08513 -0.00006 0.02038 0.00269 0.02307 3.10820 D431 -0.06392 0.00009 0.02077 0.00262 0.02338 -0.04054 D432 0.94156 -0.00010 0.02432 0.00251 0.02682 0.96838 D433 -2.20749 0.00005 0.02470 0.00244 0.02713 -2.18036 D434 -1.03163 -0.00005 0.02352 0.00262 0.02615 -1.00548 D435 2.10251 0.00010 0.02391 0.00255 0.02646 2.12896 D436 -2.54170 -0.00007 -0.03449 -0.00011 -0.03460 -2.57630 D437 -0.42613 -0.00004 -0.03575 0.00044 -0.03530 -0.46143 D438 1.66762 0.00001 -0.03949 0.00058 -0.03892 1.62870 D439 0.58024 -0.00001 -0.03420 0.00099 -0.03321 0.54703 D440 2.69581 0.00002 -0.03546 0.00154 -0.03391 2.66190 D441 -1.49363 0.00007 -0.03920 0.00168 -0.03753 -1.53116 D442 -2.55376 0.00001 0.06140 -0.00338 0.05802 -2.49573 D443 -0.42394 -0.00004 0.06391 -0.00374 0.06017 -0.36377 D444 1.67879 -0.00001 0.06709 -0.00344 0.06365 1.74244 D445 0.58284 0.00004 0.05992 0.00150 0.06142 0.64425 D446 2.71265 -0.00001 0.06243 0.00114 0.06357 2.77622 D447 -1.46780 0.00002 0.06561 0.00145 0.06705 -1.40076 D448 -1.37849 -0.00005 0.17308 -0.00462 0.16847 -1.21003 D449 0.71758 -0.00001 0.16639 -0.00490 0.16150 0.87907 D450 2.82937 -0.00017 0.16402 -0.00624 0.15777 2.98714 D451 1.73798 0.00004 0.16818 -0.00268 0.16551 1.90350 D452 -2.44913 0.00009 0.16150 -0.00295 0.15854 -2.29059 D453 -0.33734 -0.00007 0.15912 -0.00429 0.15482 -0.18252 Item Value Threshold Converged? Maximum Force 0.000660 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.449636 0.010000 NO RMS Displacement 0.050406 0.006667 NO Predicted change in Energy=-2.502335D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 19:20:15 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.761958 -1.657372 2.549250 2 1 0 16.421821 -2.031522 1.823511 3 6 0 14.993448 -0.466648 2.237824 4 1 0 14.837074 0.123295 3.146039 5 6 0 15.714232 0.361773 1.153329 6 1 0 15.911294 -0.306798 0.304961 7 1 0 15.032083 1.145349 0.804058 8 6 0 17.072715 0.947885 1.542530 9 1 0 17.687981 0.185006 2.022074 10 1 0 17.602866 1.275751 0.644679 11 16 0 17.084499 2.367717 2.718849 12 6 0 16.123591 3.587864 1.760171 13 1 0 15.074973 3.285500 1.696663 14 1 0 16.198960 4.537224 2.294360 15 1 0 16.547164 3.709983 0.759330 16 6 0 13.582446 -0.783411 1.692479 17 8 0 12.643562 0.003322 1.785997 18 7 0 21.471663 10.720457 -0.007916 19 1 0 21.252820 10.650300 -0.997605 20 6 0 21.205063 9.492960 0.741798 21 1 0 20.212932 9.528870 1.203433 22 6 0 21.300261 8.283626 -0.212999 23 1 0 22.309210 8.228473 -0.634841 24 1 0 21.118188 7.358929 0.342816 25 16 0 20.132606 8.330548 -1.623336 26 6 0 22.191175 9.267077 1.900306 27 8 0 21.799381 8.691124 2.919010 28 7 0 21.343950 9.398465 6.158756 29 1 0 20.382597 9.374328 5.842792 30 6 0 21.783477 8.334362 7.044711 31 1 0 22.028703 8.747987 8.029157 32 6 0 20.702537 7.247213 7.175321 33 1 0 20.533044 6.765523 6.207535 34 1 0 21.057392 6.490233 7.879898 35 16 0 19.093513 7.945077 7.735807 36 6 0 23.091028 7.678534 6.561431 37 8 0 23.942583 7.298664 7.373231 38 7 0 23.210680 7.507293 5.221743 39 1 0 22.573569 7.983483 4.579416 40 6 0 24.436730 6.956858 4.652944 41 1 0 24.816846 6.231304 5.378452 42 6 0 24.199746 6.276860 3.290278 43 1 0 23.882534 7.033316 2.570534 44 1 0 25.172302 5.912859 2.931951 45 6 0 23.195572 5.167755 3.295486 46 7 0 23.503753 3.847221 3.593476 47 1 0 24.413439 3.482571 3.833387 48 6 0 22.367403 3.106757 3.481236 49 1 0 22.317604 2.041508 3.649037 50 7 0 21.351283 3.874950 3.135548 51 6 0 21.850851 5.155126 3.018249 52 1 0 21.213688 5.985498 2.756303 53 6 0 25.446321 8.121261 4.542113 54 8 0 25.626241 8.765637 3.505099 55 26 0 19.440998 3.221213 2.866735 56 6 0 20.376511 0.012781 3.642033 57 6 0 20.069485 2.595952 -0.427471 58 6 0 18.520620 6.442678 2.084281 59 6 0 18.847519 3.844464 6.160717 60 7 0 20.102499 1.626737 1.815422 61 6 0 20.350265 0.365584 2.291361 62 6 0 20.601292 -0.572977 1.195410 63 6 0 20.567797 0.171250 0.047339 64 6 0 20.253278 1.539429 0.452054 65 6 0 20.757046 -0.315022 -1.361007 66 6 0 20.701700 -2.065997 1.350012 67 6 0 19.313208 -2.727696 1.527208 68 6 0 18.429114 -2.745456 0.251023 69 8 0 18.995495 -2.921716 -0.851078 70 8 0 17.169596 -2.620407 0.435656 71 7 0 19.305848 4.321130 1.150020 72 6 0 19.634609 3.887788 -0.107766 73 6 0 19.455076 4.943969 -1.078779 74 6 0 19.004081 6.043759 -0.375812 75 6 0 18.925952 5.631771 1.021106 76 6 0 19.721872 4.808591 -2.551308 77 6 0 18.644982 7.403083 -0.887308 78 6 0 17.554326 7.421394 -1.967551 79 7 0 18.752548 4.823638 3.920393 80 6 0 18.449134 6.070145 3.426968 81 6 0 18.073572 6.967610 4.499263 82 6 0 18.147857 6.231118 5.662470 83 6 0 18.588786 4.895635 5.274427 84 6 0 17.728638 8.417523 4.307975 85 6 0 17.882689 6.650168 7.076383 86 6 0 16.473782 7.206112 7.332477 87 7 0 19.593229 2.143967 4.564779 88 6 0 19.322023 2.581297 5.834215 89 6 0 19.615817 1.539302 6.811668 90 6 0 20.072997 0.456867 6.111822 91 6 0 20.036244 0.854503 4.699538 92 6 0 19.421681 1.684207 8.292040 93 6 0 20.532164 -0.875466 6.630104 94 6 0 19.586805 -2.069876 6.336380 95 6 0 20.134873 -3.098585 5.278373 96 8 0 19.385243 -4.079863 5.072940 97 8 0 21.252075 -2.829293 4.747895 98 1 0 19.988765 2.531920 8.703281 99 1 0 18.366167 1.850882 8.549356 100 1 0 19.745876 0.782425 8.819900 101 1 0 18.463721 8.912511 3.659324 102 1 0 16.744232 8.552255 3.836235 103 1 0 17.716275 8.956750 5.259139 104 1 0 20.583107 4.158139 -2.740179 105 1 0 18.867980 4.366483 -3.085172 106 1 0 19.938538 5.778028 -3.009539 107 1 0 20.396427 -1.346768 -1.440693 108 1 0 20.195643 0.292473 -2.080149 109 1 0 21.815469 -0.277849 -1.666655 110 1 0 19.387945 -2.631730 7.258559 111 1 0 18.607049 -1.720929 5.988535 112 1 0 16.270879 8.099150 6.735025 113 1 0 15.735962 6.442895 7.061921 114 1 0 16.336359 7.459701 8.390676 115 1 0 17.853859 6.859831 -2.856679 116 1 0 16.649845 6.952665 -1.565166 117 1 0 17.310092 8.447039 -2.270087 118 1 0 19.474642 -3.765558 1.847936 119 1 0 18.777635 -2.251562 2.354257 120 1 0 21.488667 -1.146167 6.163386 121 1 0 20.705400 -0.782468 7.710572 122 1 0 21.168078 -2.499237 0.459709 123 1 0 21.308766 -2.325870 2.225521 124 1 0 18.672978 4.024628 7.216235 125 1 0 18.236031 7.465014 1.856991 126 1 0 20.247602 2.387580 -1.476915 127 1 0 20.684515 -1.001742 3.898798 128 1 0 18.016539 5.789712 7.734172 129 1 0 18.305673 8.030909 -0.060206 130 6 0 15.474595 -2.395928 3.663900 131 8 0 14.614755 -2.056992 4.481745 132 6 0 16.281857 -3.677431 3.798584 133 1 0 15.657971 -4.426697 4.295964 134 1 0 16.606741 -4.047794 2.820543 135 1 0 17.190486 -3.543165 4.403013 136 7 0 13.502983 -1.955563 1.003850 137 1 0 14.294290 -2.584557 0.979511 138 1 0 12.614008 -2.238089 0.621265 139 6 0 21.272417 11.949568 0.575631 140 8 0 21.141648 12.094958 1.783777 141 6 0 21.227429 13.125984 -0.390316 142 1 0 21.711540 13.986291 0.077805 143 1 0 21.706355 12.912364 -1.351108 144 1 0 20.180483 13.393964 -0.577036 145 7 0 23.472704 9.621226 1.673895 146 1 0 24.205510 9.402051 2.353637 147 1 0 23.704860 10.146160 0.843762 148 6 0 22.080527 10.543050 6.018146 149 8 0 23.207495 10.643427 6.499470 150 6 0 21.421519 11.642148 5.203661 151 1 0 21.358429 11.362732 4.146046 152 1 0 20.401260 11.840809 5.553620 153 1 0 22.021403 12.548900 5.291408 154 7 0 26.094835 8.389580 5.706151 155 1 0 25.668491 8.025804 6.559414 156 1 0 26.536358 9.299556 5.763158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334342 0.0149151 0.0134507 Leave Link 202 at Tue Apr 1 19:20:15 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18755.5091030574 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 19:20:15 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75178 LenP2D= 218520. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1285 1291 1297 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 19:20:19 2025, MaxMem= 4026531840 cpu: 60.5 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 19:20:19 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.003292 0.004619 -0.013067 Rot= 1.000000 0.000134 0.000183 0.000142 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98949516705 Leave Link 401 at Tue Apr 1 19:20:29 2025, MaxMem= 4026531840 cpu: 188.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86172104301 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86172104301 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.823 Goal= None Shift= 0.000 GapD= 0.823 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.24D-04 MaxDP=1.72D-02 OVMax= 1.69D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 E= -5072.88077999816 Delta-E= -0.019058955153 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88077999816 IErMin= 2 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: -0.658D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=2.55D-03 DE=-1.91D-02 OVMax= 4.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 1.08D+00 E= -5072.88086051061 Delta-E= -0.000080512451 Rises=F Damp=F DIIS: error= 4.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88086051061 IErMin= 2 ErrMin= 3.80D-04 ErrMax= 4.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 Coeff-Com: -0.457D-01 0.630D+00 0.415D+00 Coeff-En: 0.000D+00 0.311D+00 0.689D+00 Coeff: -0.143D-01 0.411D+00 0.603D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=2.67D-03 DE=-8.05D-05 OVMax= 8.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.09D+00 1.60D-01 E= -5072.88082351804 Delta-E= 0.000036992569 Rises=F Damp=F DIIS: error= 4.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -5072.88086051061 IErMin= 2 ErrMin= 3.80D-04 ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.207D-01 0.256D+00 0.453D+00 0.312D+00 Coeff-En: 0.000D+00 0.000D+00 0.537D+00 0.463D+00 Coeff: -0.646D-02 0.798D-01 0.511D+00 0.416D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.65D-03 DE= 3.70D-05 OVMax= 6.90D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.63D-06 CP: 1.00D+00 1.10D+00 5.83D-01 2.97D-01 E= -5072.88099713693 Delta-E= -0.000173618886 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88099713693 IErMin= 5 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.109D-01 0.124D+00 0.366D+00 0.302D+00 0.219D+00 Coeff-En: 0.000D+00 0.000D+00 0.348D-01 0.121D+00 0.844D+00 Coeff: -0.109D-01 0.123D+00 0.366D+00 0.301D+00 0.221D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.00D-03 DE=-1.74D-04 OVMax= 1.99D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.09D+00 5.88D-01 4.03D-01 3.31D-01 E= -5072.88102645830 Delta-E= -0.000029321367 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88102645830 IErMin= 6 ErrMin= 7.67D-05 ErrMax= 7.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 4.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.360D-01 0.195D+00 0.179D+00 0.203D+00 0.392D+00 Coeff: -0.371D-02 0.360D-01 0.195D+00 0.179D+00 0.203D+00 0.392D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.70D-04 DE=-2.93D-05 OVMax= 7.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.10D+00 5.77D-01 4.52D-01 3.64D-01 CP: 5.14D-01 E= -5072.88102840989 Delta-E= -0.000001951590 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88102840989 IErMin= 7 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03-0.431D-02 0.620D-01 0.672D-01 0.112D+00 0.341D+00 Coeff-Com: 0.422D+00 Coeff: -0.125D-03-0.431D-02 0.620D-01 0.672D-01 0.112D+00 0.341D+00 Coeff: 0.422D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.63D-04 DE=-1.95D-06 OVMax= 5.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 1.00D+00 1.10D+00 5.94D-01 4.39D-01 4.28D-01 CP: 6.81D-01 5.99D-01 E= -5072.88102933096 Delta-E= -0.000000921074 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88102933096 IErMin= 8 ErrMin= 8.14D-06 ErrMax= 8.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 8.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-03-0.103D-01 0.102D-02 0.798D-02 0.332D-01 0.151D+00 Coeff-Com: 0.283D+00 0.534D+00 Coeff: 0.660D-03-0.103D-01 0.102D-02 0.798D-02 0.332D-01 0.151D+00 Coeff: 0.283D+00 0.534D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=1.10D-04 DE=-9.21D-07 OVMax= 1.98D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 1.00D+00 1.10D+00 5.93D-01 4.48D-01 4.33D-01 CP: 7.42D-01 8.22D-01 1.07D+00 E= -5072.88102952822 Delta-E= -0.000000197255 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88102952822 IErMin= 9 ErrMin= 5.25D-06 ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 8.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.430D-02-0.161D-01-0.138D-01-0.124D-01-0.103D-01 Coeff-Com: 0.361D-01 0.275D+00 0.745D+00 Coeff: 0.379D-03-0.430D-02-0.161D-01-0.138D-01-0.124D-01-0.103D-01 Coeff: 0.361D-01 0.275D+00 0.745D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=1.27D-04 DE=-1.97D-07 OVMax= 2.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.10D+00 5.95D-01 4.51D-01 4.52D-01 CP: 8.05D-01 9.56D-01 1.49D+00 1.17D+00 E= -5072.88102963779 Delta-E= -0.000000109572 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88102963779 IErMin=10 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.325D-02-0.149D-01-0.176D-01-0.338D-01-0.112D+00 Coeff-Com: -0.161D+00-0.125D+00 0.653D+00 0.808D+00 Coeff: -0.109D-03 0.325D-02-0.149D-01-0.176D-01-0.338D-01-0.112D+00 Coeff: -0.161D+00-0.125D+00 0.653D+00 0.808D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=1.58D-04 DE=-1.10D-07 OVMax= 2.68D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.10D+00 5.97D-01 4.56D-01 4.68D-01 CP: 8.83D-01 1.14D+00 1.96D+00 1.92D+00 9.50D-01 E= -5072.88102972453 Delta-E= -0.000000086740 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88102972453 IErMin=11 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.462D-02-0.511D-02-0.844D-02-0.226D-01-0.895D-01 Coeff-Com: -0.151D+00-0.222D+00 0.236D+00 0.669D+00 0.589D+00 Coeff: -0.254D-03 0.462D-02-0.511D-02-0.844D-02-0.226D-01-0.895D-01 Coeff: -0.151D+00-0.222D+00 0.236D+00 0.669D+00 0.589D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=9.06D-05 DE=-8.67D-08 OVMax= 1.47D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.01D-08 CP: 1.00D+00 1.10D+00 5.98D-01 4.58D-01 4.77D-01 CP: 9.21D-01 1.24D+00 2.25D+00 2.25D+00 1.47D+00 CP: 7.15D-01 E= -5072.88102975144 Delta-E= -0.000000026914 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88102975144 IErMin=12 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.277D-02 0.349D-03-0.155D-02-0.825D-02-0.395D-01 Coeff-Com: -0.745D-01-0.140D+00 0.335D-02 0.303D+00 0.464D+00 0.490D+00 Coeff: -0.172D-03 0.277D-02 0.349D-03-0.155D-02-0.825D-02-0.395D-01 Coeff: -0.745D-01-0.140D+00 0.335D-02 0.303D+00 0.464D+00 0.490D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=3.24D-05 DE=-2.69D-08 OVMax= 5.51D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.10D-08 CP: 1.00D+00 1.10D+00 5.99D-01 4.59D-01 4.81D-01 CP: 9.35D-01 1.28D+00 2.36D+00 2.40D+00 1.54D+00 CP: 1.05D+00 6.32D-01 E= -5072.88102975674 Delta-E= -0.000000005293 Rises=F Damp=F DIIS: error= 8.10D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88102975674 IErMin=13 ErrMin= 8.10D-07 ErrMax= 8.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-04 0.741D-03 0.185D-02 0.139D-02 0.371D-03-0.382D-02 Coeff-Com: -0.127D-01-0.411D-01-0.660D-01 0.325D-01 0.178D+00 0.377D+00 Coeff-Com: 0.532D+00 Coeff: -0.565D-04 0.741D-03 0.185D-02 0.139D-02 0.371D-03-0.382D-02 Coeff: -0.127D-01-0.411D-01-0.660D-01 0.325D-01 0.178D+00 0.377D+00 Coeff: 0.532D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=1.35D-05 DE=-5.29D-09 OVMax= 2.50D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.10D+00 5.99D-01 4.59D-01 4.82D-01 CP: 9.41D-01 1.29D+00 2.40D+00 2.46D+00 1.61D+00 CP: 1.08D+00 8.95D-01 7.28D-01 E= -5072.88102975655 Delta-E= 0.000000000189 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88102975674 IErMin=14 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 5.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-05-0.232D-03 0.114D-02 0.131D-02 0.233D-02 0.746D-02 Coeff-Com: 0.106D-01 0.834D-02-0.445D-01-0.561D-01-0.182D-02 0.125D+00 Coeff-Com: 0.362D+00 0.584D+00 Coeff: 0.661D-05-0.232D-03 0.114D-02 0.131D-02 0.233D-02 0.746D-02 Coeff: 0.106D-01 0.834D-02-0.445D-01-0.561D-01-0.182D-02 0.125D+00 Coeff: 0.362D+00 0.584D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=6.32D-06 DE= 1.89D-10 OVMax= 1.15D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.10D+00 5.99D-01 4.59D-01 4.82D-01 CP: 9.43D-01 1.29D+00 2.41D+00 2.48D+00 1.64D+00 CP: 1.13D+00 9.37D-01 9.97D-01 9.25D-01 E= -5072.88102975682 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88102975682 IErMin=15 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.296D-03 0.412D-03 0.609D-03 0.149D-02 0.566D-02 Coeff-Com: 0.942D-02 0.133D-01-0.171D-01-0.435D-01-0.353D-01 0.122D-01 Coeff-Com: 0.142D+00 0.395D+00 0.516D+00 Coeff: 0.150D-04-0.296D-03 0.412D-03 0.609D-03 0.149D-02 0.566D-02 Coeff: 0.942D-02 0.133D-01-0.171D-01-0.435D-01-0.353D-01 0.122D-01 Coeff: 0.142D+00 0.395D+00 0.516D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.69D-06 DE=-2.69D-10 OVMax= 4.90D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.83D-09 CP: 1.00D+00 1.10D+00 5.99D-01 4.59D-01 4.83D-01 CP: 9.43D-01 1.30D+00 2.41D+00 2.49D+00 1.65D+00 CP: 1.15D+00 9.83D-01 1.05D+00 1.23D+00 1.06D+00 E= -5072.88102975633 Delta-E= 0.000000000491 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.88102975682 IErMin=16 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-05-0.392D-04-0.411D-03-0.396D-03-0.440D-03-0.945D-03 Coeff-Com: -0.447D-03 0.307D-02 0.153D-01 0.641D-02-0.189D-01-0.647D-01 Coeff-Com: -0.125D+00-0.109D+00 0.299D+00 0.996D+00 Coeff: 0.499D-05-0.392D-04-0.411D-03-0.396D-03-0.440D-03-0.945D-03 Coeff: -0.447D-03 0.307D-02 0.153D-01 0.641D-02-0.189D-01-0.647D-01 Coeff: -0.125D+00-0.109D+00 0.299D+00 0.996D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=3.98D-06 DE= 4.91D-10 OVMax= 8.43D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.40D-09 CP: 1.00D+00 1.10D+00 5.99D-01 4.59D-01 4.83D-01 CP: 9.44D-01 1.30D+00 2.42D+00 2.49D+00 1.66D+00 CP: 1.17D+00 1.03D+00 1.19D+00 1.56D+00 1.71D+00 CP: 1.38D+00 E= -5072.88102975779 Delta-E= -0.000000001466 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.88102975779 IErMin=17 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 9.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-05 0.109D-03-0.489D-03-0.564D-03-0.100D-02-0.324D-02 Coeff-Com: -0.458D-02-0.377D-02 0.190D-01 0.245D-01 0.216D-02-0.532D-01 Coeff-Com: -0.158D+00-0.264D+00-0.236D-01 0.722D+00 0.745D+00 Coeff: -0.323D-05 0.109D-03-0.489D-03-0.564D-03-0.100D-02-0.324D-02 Coeff: -0.458D-02-0.377D-02 0.190D-01 0.245D-01 0.216D-02-0.532D-01 Coeff: -0.158D+00-0.264D+00-0.236D-01 0.722D+00 0.745D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.97D-06 DE=-1.47D-09 OVMax= 6.45D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.88D-09 CP: 1.00D+00 1.10D+00 5.99D-01 4.59D-01 4.83D-01 CP: 9.44D-01 1.30D+00 2.42D+00 2.50D+00 1.67D+00 CP: 1.19D+00 1.07D+00 1.28D+00 1.82D+00 2.14D+00 CP: 1.97D+00 9.82D-01 E= -5072.88102975748 Delta-E= 0.000000000309 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.88102975779 IErMin=18 ErrMin= 2.68D-08 ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 5.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-05 0.751D-04-0.173D-03-0.219D-03-0.475D-03-0.161D-02 Coeff-Com: -0.262D-02-0.320D-02 0.653D-02 0.128D-01 0.723D-02-0.111D-01 Coeff-Com: -0.564D-01-0.125D+00-0.108D+00 0.129D+00 0.452D+00 0.702D+00 Coeff: -0.323D-05 0.751D-04-0.173D-03-0.219D-03-0.475D-03-0.161D-02 Coeff: -0.262D-02-0.320D-02 0.653D-02 0.128D-01 0.723D-02-0.111D-01 Coeff: -0.564D-01-0.125D+00-0.108D+00 0.129D+00 0.452D+00 0.702D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=1.26D-06 DE= 3.09D-10 OVMax= 2.74D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 8.72D-10 CP: 1.00D+00 1.10D+00 5.99D-01 4.59D-01 4.83D-01 CP: 9.44D-01 1.30D+00 2.42D+00 2.50D+00 1.67D+00 CP: 1.19D+00 1.08D+00 1.32D+00 1.93D+00 2.34D+00 CP: 2.19D+00 1.21D+00 8.23D-01 E= -5072.88102975718 Delta-E= 0.000000000306 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -5072.88102975779 IErMin=19 ErrMin= 1.34D-08 ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.327D-04-0.427D-04-0.618D-04-0.163D-03-0.583D-03 Coeff-Com: -0.103D-02-0.152D-02 0.150D-02 0.471D-02 0.433D-02 0.262D-03 Coeff-Com: -0.132D-01-0.422D-01-0.652D-01-0.204D-01 0.180D+00 0.444D+00 Coeff-Com: 0.509D+00 Coeff: -0.164D-05 0.327D-04-0.427D-04-0.618D-04-0.163D-03-0.583D-03 Coeff: -0.103D-02-0.152D-02 0.150D-02 0.471D-02 0.433D-02 0.262D-03 Coeff: -0.132D-01-0.422D-01-0.652D-01-0.204D-01 0.180D+00 0.444D+00 Coeff: 0.509D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.98D-10 MaxDP=2.32D-07 DE= 3.06D-10 OVMax= 5.02D-07 SCF Done: E(RB3LYP) = -5072.88102976 A.U. after 19 cycles NFock= 19 Conv=0.90D-09 -V/T= 2.0158 KE= 4.994043763947D+03 PE=-4.949465775092D+04 EE= 2.067222385416D+04 Leave Link 502 at Tue Apr 1 19:27:51 2025, MaxMem= 4026531840 cpu: 7925.1 elap: 441.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 19:27:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75178 LenP2D= 218520. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 19:27:52 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 19:27:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 19:29:10 2025, MaxMem= 4026531840 cpu: 1412.9 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.00359078D+01 1.03947339D+00-1.33358471D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000691606 0.000783910 0.000987570 2 1 -0.000691325 -0.000226036 0.000469759 3 6 0.000213208 -0.000552194 0.000152219 4 1 -0.000145804 -0.000081418 0.000005449 5 6 -0.000106437 0.000233024 0.000212204 6 1 0.000027143 0.000140966 -0.000115858 7 1 -0.000012300 -0.000038855 -0.000092885 8 6 0.000162462 -0.000314869 -0.000318975 9 1 -0.000101821 -0.000014138 0.000108557 10 1 -0.000034480 0.000018696 0.000081626 11 16 -0.000053403 0.000014024 -0.000252548 12 6 0.000051873 0.000044940 -0.000010979 13 1 0.000001347 0.000013267 0.000014211 14 1 -0.000017808 0.000017644 0.000008471 15 1 -0.000005233 -0.000004041 0.000011074 16 6 -0.000014875 0.001047998 -0.000797801 17 8 -0.000059322 -0.000097295 0.000224729 18 7 -0.000127275 -0.000285098 -0.000006557 19 1 0.000141917 0.000069402 0.000014526 20 6 0.000083040 0.000235752 -0.000041624 21 1 0.000040264 0.000033240 0.000009301 22 6 -0.000085717 -0.000093788 0.000262369 23 1 0.000043257 -0.000033561 0.000017087 24 1 -0.000035257 0.000053986 -0.000020568 25 16 -0.000025888 0.000110854 -0.000136567 26 6 0.000511964 0.000120824 -0.000127138 27 8 -0.000123324 -0.000047261 0.000186926 28 7 0.000068666 0.000347079 0.000052009 29 1 -0.000137937 -0.000049793 0.000066703 30 6 -0.000175742 0.000002344 0.000311438 31 1 -0.000057735 -0.000098736 0.000043857 32 6 0.000045053 -0.000119276 -0.000189675 33 1 -0.000025715 0.000007231 0.000052380 34 1 -0.000048066 -0.000020407 0.000000795 35 16 -0.000026107 0.000068563 0.000203711 36 6 0.000497892 0.000642461 -0.000064797 37 8 -0.000130611 -0.000240963 -0.000079535 38 7 -0.000089841 -0.000177279 -0.000056795 39 1 -0.000001457 -0.000020161 -0.000038167 40 6 -0.000025816 -0.000002925 0.000051556 41 1 0.000021008 -0.000031893 -0.000017674 42 6 0.000065043 0.000017332 -0.000045489 43 1 0.000000323 0.000047493 0.000033392 44 1 -0.000023193 -0.000012991 -0.000015367 45 6 -0.000107246 0.000094340 -0.000117314 46 7 0.000010103 -0.000175869 0.000064066 47 1 0.000006895 0.000033136 0.000009419 48 6 0.000050376 0.000098586 -0.000017226 49 1 -0.000009405 -0.000001420 -0.000025239 50 7 0.000021950 -0.000060063 0.000083772 51 6 0.000027844 0.000031235 -0.000017326 52 1 0.000021075 -0.000037981 -0.000018247 53 6 -0.000149457 0.000183230 0.000262042 54 8 0.000191174 -0.000070864 0.000001231 55 26 -0.000236728 0.000063237 0.000036197 56 6 0.000056668 -0.000024004 -0.000063129 57 6 -0.000097004 0.000121238 -0.000199526 58 6 -0.000068800 -0.000018341 0.000195139 59 6 -0.000060925 0.000103163 0.000093869 60 7 0.000183671 0.000051381 0.000396520 61 6 -0.000083147 0.000120969 0.000249107 62 6 0.000228946 -0.000175311 -0.000633473 63 6 -0.000313293 -0.000232106 0.000275992 64 6 -0.000025358 -0.000231960 -0.000180211 65 6 0.001562487 0.000004952 0.000371376 66 6 -0.000259348 -0.000108134 0.000163366 67 6 0.000123373 0.000324774 -0.000060860 68 6 0.001573966 0.000257056 -0.000730542 69 8 -0.000354090 -0.000020510 0.000365825 70 8 -0.001173291 -0.000046688 -0.000190938 71 7 0.000092777 -0.000081607 0.000206574 72 6 0.000143615 -0.000025979 -0.000025891 73 6 -0.000115965 -0.000146798 0.000033689 74 6 0.000035556 0.000121521 -0.000107364 75 6 -0.000084898 0.000031022 -0.000211137 76 6 0.000006954 0.000043171 0.000020598 77 6 0.000081917 -0.000117266 0.000117469 78 6 0.000029298 -0.000005543 -0.000081739 79 7 0.000020499 -0.000067303 0.000188087 80 6 0.000025164 -0.000171418 -0.000357314 81 6 -0.000152591 0.000015372 0.000150380 82 6 0.000122235 0.000205745 -0.000064963 83 6 0.000028867 -0.000044500 -0.000031658 84 6 -0.000056287 0.000041407 0.000033532 85 6 -0.000093528 -0.000067821 -0.000010640 86 6 -0.000004638 -0.000014172 -0.000050471 87 7 -0.000163428 0.000300081 0.000142814 88 6 0.000283892 -0.000032089 -0.000221618 89 6 -0.000116819 0.000034832 0.000036667 90 6 0.000027178 0.000053797 0.000165869 91 6 -0.000142107 -0.000286664 -0.000022925 92 6 -0.000018650 -0.000033638 -0.000019768 93 6 0.000119701 0.000068933 0.000023954 94 6 0.000051543 -0.000156288 0.000334385 95 6 -0.000460430 0.000434963 -0.000526576 96 8 0.000152171 -0.000050902 0.000321149 97 8 0.000331361 -0.000031407 -0.000011109 98 1 -0.000005883 -0.000006090 0.000000220 99 1 -0.000005627 -0.000008588 -0.000003032 100 1 0.000010607 -0.000014801 -0.000010659 101 1 0.000058951 0.000002540 0.000006195 102 1 0.000033917 0.000001945 -0.000029424 103 1 0.000004273 -0.000032267 -0.000006915 104 1 0.000021228 -0.000010701 -0.000005977 105 1 0.000022443 -0.000009781 0.000003518 106 1 -0.000007442 0.000015935 0.000022045 107 1 -0.000648379 0.000150419 -0.000313220 108 1 -0.000568865 0.000068730 -0.000165071 109 1 -0.000408116 -0.000009581 0.000190246 110 1 -0.000110748 0.000074288 -0.000026429 111 1 -0.000041040 -0.000127185 -0.000158733 112 1 -0.000003920 -0.000000094 0.000001953 113 1 -0.000003262 0.000001844 0.000002466 114 1 0.000023823 -0.000012341 -0.000009051 115 1 0.000006799 0.000008959 -0.000000049 116 1 -0.000056173 0.000008030 -0.000018508 117 1 0.000014915 -0.000008898 0.000035757 118 1 -0.000122221 -0.000057785 0.000074134 119 1 -0.000068085 -0.000045177 -0.000019737 120 1 0.000012238 -0.000043651 -0.000022083 121 1 0.000069938 -0.000032300 -0.000018349 122 1 0.000176143 0.000035057 -0.000018986 123 1 -0.000013628 -0.000021401 -0.000050852 124 1 0.000032323 -0.000003310 0.000004761 125 1 0.000010409 -0.000009944 0.000004257 126 1 0.000119184 -0.000128097 0.000002280 127 1 -0.000095138 -0.000035342 0.000033581 128 1 0.000000381 -0.000007822 0.000029200 129 1 -0.000035602 -0.000015341 -0.000036169 130 6 -0.000118409 -0.000308663 -0.000820800 131 8 -0.000060950 0.000133173 0.000251656 132 6 0.000339301 -0.000136833 -0.000303188 133 1 -0.000038264 -0.000020184 0.000118315 134 1 -0.000191147 0.000091260 0.000157725 135 1 -0.000030668 0.000039467 0.000148444 136 7 0.000199987 -0.000419985 0.000945407 137 1 0.000291701 -0.000465215 -0.000664942 138 1 0.000005347 0.000045919 -0.000171669 139 6 -0.000565111 0.000071405 0.000250267 140 8 0.000216120 -0.000011477 -0.000063569 141 6 -0.000194371 0.000136626 0.000027064 142 1 0.000112931 0.000003179 -0.000021652 143 1 0.000094843 -0.000032678 0.000001427 144 1 0.000090715 -0.000035089 -0.000059268 145 7 -0.000320473 -0.000142013 0.000085870 146 1 -0.000040855 -0.000051250 -0.000109728 147 1 -0.000015518 0.000023307 -0.000007034 148 6 0.000548413 -0.000922979 -0.001132406 149 8 -0.000198880 0.000398934 0.000276943 150 6 -0.000527799 -0.000794327 -0.000464089 151 1 0.000324279 0.000169774 0.000188470 152 1 0.000165951 0.000282982 0.000208508 153 1 -0.000071652 0.000482625 0.000206238 154 7 0.000117606 -0.000234369 -0.000241999 155 1 -0.000047977 0.000080988 0.000098856 156 1 -0.000055963 0.000078626 0.000098981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573966 RMS 0.000245525 Leave Link 716 at Tue Apr 1 19:29:10 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455248 RMS 0.000243295 Search for a local minimum. Step number 57 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24330D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 DE= -3.23D-05 DEPred=-2.50D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.4573D+00 1.5308D+00 Trust test= 1.29D+00 RLast= 5.10D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 ITU= 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00001 0.00079 0.00107 0.00229 0.00244 Eigenvalues --- 0.00259 0.00268 0.00272 0.00307 0.00329 Eigenvalues --- 0.00339 0.00348 0.00399 0.00410 0.00455 Eigenvalues --- 0.00528 0.00535 0.00574 0.00624 0.00656 Eigenvalues --- 0.00689 0.00729 0.00769 0.00770 0.00782 Eigenvalues --- 0.00844 0.00903 0.00960 0.01009 0.01090 Eigenvalues --- 0.01119 0.01152 0.01187 0.01230 0.01243 Eigenvalues --- 0.01294 0.01354 0.01386 0.01389 0.01404 Eigenvalues --- 0.01415 0.01453 0.01470 0.01494 0.01538 Eigenvalues --- 0.01539 0.01558 0.01581 0.01583 0.01598 Eigenvalues --- 0.01621 0.01636 0.01687 0.01722 0.01768 Eigenvalues --- 0.01859 0.01865 0.01868 0.01911 0.01935 Eigenvalues --- 0.01951 0.01971 0.01978 0.02000 0.02028 Eigenvalues --- 0.02034 0.02047 0.02068 0.02083 0.02112 Eigenvalues --- 0.02139 0.02151 0.02166 0.02185 0.02207 Eigenvalues --- 0.02236 0.02259 0.02277 0.02289 0.02381 Eigenvalues --- 0.02423 0.02495 0.02564 0.02634 0.02728 Eigenvalues --- 0.02867 0.02934 0.03030 0.03094 0.03400 Eigenvalues --- 0.03452 0.03562 0.03641 0.03695 0.03730 Eigenvalues --- 0.03953 0.04103 0.04208 0.04303 0.04345 Eigenvalues --- 0.04528 0.04637 0.04664 0.04723 0.04764 Eigenvalues --- 0.04853 0.04911 0.04971 0.05033 0.05065 Eigenvalues --- 0.05132 0.05151 0.05206 0.05346 0.05354 Eigenvalues --- 0.05377 0.05406 0.05444 0.05617 0.05667 Eigenvalues --- 0.05671 0.05678 0.05687 0.05738 0.05828 Eigenvalues --- 0.05888 0.06004 0.06090 0.06261 0.06422 Eigenvalues --- 0.06493 0.06636 0.06718 0.06822 0.06907 Eigenvalues --- 0.06938 0.07000 0.07015 0.07044 0.07071 Eigenvalues --- 0.07076 0.07172 0.07180 0.07182 0.07202 Eigenvalues --- 0.07227 0.07307 0.07361 0.07450 0.07496 Eigenvalues --- 0.07518 0.07685 0.07846 0.08052 0.08494 Eigenvalues --- 0.08673 0.08973 0.09093 0.09234 0.09695 Eigenvalues --- 0.09762 0.09800 0.09867 0.09907 0.10134 Eigenvalues --- 0.10365 0.10891 0.11244 0.11583 0.11660 Eigenvalues --- 0.11916 0.12235 0.12681 0.13024 0.13225 Eigenvalues --- 0.13259 0.13379 0.13486 0.13565 0.13607 Eigenvalues --- 0.13851 0.14205 0.14306 0.14650 0.15268 Eigenvalues --- 0.15452 0.15579 0.15661 0.15833 0.15852 Eigenvalues --- 0.15894 0.15903 0.15958 0.15966 0.15986 Eigenvalues --- 0.15991 0.15993 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16011 0.16013 0.16015 0.16027 0.16033 Eigenvalues --- 0.16046 0.16058 0.16064 0.16077 0.16115 Eigenvalues --- 0.16144 0.16202 0.16298 0.16353 0.16384 Eigenvalues --- 0.16625 0.16703 0.17261 0.17469 0.17671 Eigenvalues --- 0.17881 0.18076 0.18175 0.18551 0.18918 Eigenvalues --- 0.19104 0.19304 0.19424 0.19674 0.19896 Eigenvalues --- 0.19959 0.20458 0.20557 0.20818 0.21162 Eigenvalues --- 0.21309 0.21854 0.22331 0.22479 0.22595 Eigenvalues --- 0.22688 0.22828 0.22881 0.23027 0.23105 Eigenvalues --- 0.23433 0.23518 0.23594 0.23646 0.23720 Eigenvalues --- 0.23807 0.23848 0.23978 0.24219 0.24256 Eigenvalues --- 0.24376 0.24421 0.24508 0.24691 0.24785 Eigenvalues --- 0.24827 0.24854 0.24880 0.24908 0.24930 Eigenvalues --- 0.24939 0.24952 0.24964 0.24982 0.24988 Eigenvalues --- 0.25003 0.25007 0.25021 0.25033 0.25139 Eigenvalues --- 0.25152 0.25361 0.25459 0.26039 0.26112 Eigenvalues --- 0.26572 0.26641 0.26887 0.27001 0.27463 Eigenvalues --- 0.27931 0.28163 0.28208 0.28280 0.28430 Eigenvalues --- 0.28511 0.28641 0.28710 0.28725 0.29188 Eigenvalues --- 0.29599 0.29680 0.30022 0.30536 0.30590 Eigenvalues --- 0.30729 0.31334 0.31567 0.31649 0.31872 Eigenvalues --- 0.32085 0.32370 0.32438 0.32458 0.32517 Eigenvalues --- 0.32680 0.32804 0.33162 0.33623 0.33741 Eigenvalues --- 0.33866 0.33884 0.33894 0.33929 0.33932 Eigenvalues --- 0.33951 0.33961 0.33972 0.33977 0.33980 Eigenvalues --- 0.33991 0.34030 0.34073 0.34130 0.34141 Eigenvalues --- 0.34173 0.34175 0.34210 0.34226 0.34238 Eigenvalues --- 0.34244 0.34264 0.34278 0.34289 0.34319 Eigenvalues --- 0.34334 0.34341 0.34347 0.34353 0.34367 Eigenvalues --- 0.34370 0.34378 0.34383 0.34412 0.34422 Eigenvalues --- 0.34429 0.34434 0.34441 0.34449 0.34458 Eigenvalues --- 0.34487 0.34521 0.34525 0.34539 0.34569 Eigenvalues --- 0.34608 0.34613 0.34644 0.34672 0.34713 Eigenvalues --- 0.34738 0.34804 0.34847 0.34920 0.35019 Eigenvalues --- 0.35255 0.35422 0.35582 0.35598 0.35660 Eigenvalues --- 0.36007 0.36142 0.36282 0.36366 0.36888 Eigenvalues --- 0.37390 0.37557 0.37757 0.38217 0.38665 Eigenvalues --- 0.39224 0.39599 0.39873 0.40790 0.41225 Eigenvalues --- 0.41779 0.41990 0.42266 0.43308 0.43827 Eigenvalues --- 0.44350 0.44678 0.45003 0.45203 0.45363 Eigenvalues --- 0.45499 0.45717 0.45940 0.45952 0.46011 Eigenvalues --- 0.46066 0.46367 0.46988 0.47348 0.47752 Eigenvalues --- 0.48360 0.48576 0.48711 0.49038 0.49058 Eigenvalues --- 0.49434 0.49756 0.50383 0.51298 0.51391 Eigenvalues --- 0.52098 0.52553 0.52617 0.53066 0.54177 Eigenvalues --- 0.55043 0.55230 0.58548 0.61545 0.70274 Eigenvalues --- 0.73856 0.74987 0.82422 0.83136 0.84511 Eigenvalues --- 0.86162 0.89554 0.89948 0.90998 0.91283 Eigenvalues --- 0.92198 0.93071 0.93376 1.46281 2.06255 Eigenvalues --- 5.47789 26.69032 Eigenvalue 1 is 1.18D-05 Eigenvector: D448 D451 D449 D452 D450 1 -0.32167 -0.31797 -0.30904 -0.30533 -0.30177 D453 D447 D444 D446 D443 1 -0.29806 -0.12409 -0.12338 -0.11768 -0.11696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.53377404D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.23D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1467708886D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 5.02D-07 Info= 0 Equed=N FErr= 3.92D-10 BErr= 4.40D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.57D-07 Info= 0 Equed=N FErr= 1.88D-10 BErr= 5.36D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.73D-07 Info= 0 Equed=N FErr= 1.31D-10 BErr= 7.82D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.97D-07 Info= 0 Equed=N FErr= 8.27D-11 BErr= 3.16D-17 RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29064 1.60885 0.29811 -0.96577 -0.22833 RFO-DIIS coefs: -0.00324 -0.00025 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01609508 RMS(Int)= 0.00020780 Iteration 2 RMS(Cart)= 0.00020042 RMS(Int)= 0.00013533 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013533 ITry= 1 IFail=0 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 1.46D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98386 -0.00068 0.00006 -0.00018 -0.00013 1.98373 R2 2.74200 -0.00013 0.00008 -0.00037 -0.00029 2.74171 R3 2.58450 -0.00024 0.00016 -0.00024 -0.00008 2.58442 R4 2.06780 -0.00002 -0.00026 -0.00005 -0.00030 2.06749 R5 2.91651 0.00040 -0.00000 -0.00001 -0.00001 2.91650 R6 2.92063 -0.00024 0.00004 0.00012 0.00015 2.92078 R7 2.07487 0.00001 -0.00001 0.00005 0.00004 2.07491 R8 2.07122 0.00001 0.00016 0.00003 0.00019 2.07141 R9 2.89102 -0.00051 0.00005 -0.00021 -0.00016 2.89087 R10 2.06188 0.00000 0.00002 -0.00007 -0.00005 2.06183 R11 2.06551 -0.00008 -0.00005 0.00003 -0.00002 2.06549 R12 3.48437 -0.00026 -0.00043 0.00015 -0.00028 3.48409 R13 3.44903 0.00002 0.00003 0.00000 0.00003 3.44906 R14 4.74446 -0.00029 0.00326 -0.00086 0.00240 4.74686 R15 2.06582 -0.00001 -0.00000 0.00002 0.00001 2.06583 R16 2.06346 0.00002 0.00001 -0.00001 -0.00000 2.06346 R17 2.06665 -0.00001 -0.00001 -0.00000 -0.00001 2.06663 R18 2.32152 0.00000 -0.00004 0.00006 0.00002 2.32154 R19 2.57340 0.00064 -0.00005 -0.00015 -0.00019 2.57321 R20 1.92000 -0.00005 0.00013 -0.00000 0.00013 1.92013 R21 2.76436 -0.00019 0.00011 -0.00018 -0.00007 2.76429 R22 2.59859 0.00021 -0.00017 -0.00003 -0.00020 2.59839 R23 2.06899 -0.00003 0.00003 -0.00000 0.00002 2.06901 R24 2.91728 0.00017 0.00019 0.00001 0.00019 2.91747 R25 2.90648 0.00004 0.00002 -0.00001 0.00001 2.90649 R26 2.06920 0.00003 -0.00000 -0.00006 -0.00006 2.06915 R27 2.06763 -0.00005 0.00006 -0.00002 0.00003 2.06766 R28 3.46118 0.00020 -0.00032 0.00023 -0.00009 3.46109 R29 3.59294 -0.00020 0.00018 -0.00041 -0.00024 3.59270 R30 2.33209 0.00022 -0.00007 0.00004 -0.00003 2.33207 R31 2.54868 -0.00040 0.00028 -0.00009 0.00019 2.54887 R32 1.91284 0.00011 -0.00003 0.00015 0.00013 1.91297 R33 2.74526 0.00025 0.00018 0.00012 0.00029 2.74555 R34 2.58581 -0.00012 0.00005 0.00012 0.00016 2.58598 R35 2.07040 -0.00001 -0.00009 0.00007 -0.00002 2.07038 R36 2.90759 0.00026 -0.00030 -0.00007 -0.00035 2.90724 R37 2.91126 0.00006 0.00013 0.00012 0.00024 2.91149 R38 2.06781 -0.00005 0.00001 -0.00005 -0.00004 2.06777 R39 2.06610 -0.00000 0.00004 0.00003 0.00007 2.06617 R40 3.47941 0.00023 -0.00024 0.00010 -0.00015 3.47926 R41 3.57439 0.00009 -0.00004 -0.00020 -0.00023 3.57417 R42 2.33629 -0.00007 -0.00018 -0.00002 -0.00021 2.33608 R43 2.56224 -0.00017 0.00026 -0.00007 0.00018 2.56242 R44 1.93201 0.00002 -0.00002 0.00004 0.00002 1.93203 R45 2.75778 -0.00018 0.00004 -0.00011 -0.00008 2.75769 R46 2.06774 0.00002 -0.00008 0.00005 -0.00003 2.06771 R47 2.91252 -0.00006 -0.00008 0.00003 -0.00007 2.91245 R48 2.91985 0.00005 -0.00012 0.00008 -0.00004 2.91981 R49 2.06221 0.00001 0.00000 0.00003 0.00003 2.06224 R50 2.07591 -0.00001 0.00004 -0.00000 0.00003 2.07595 R51 2.82734 0.00002 -0.00003 0.00007 0.00002 2.82736 R52 2.62365 0.00006 -0.00011 0.00008 -0.00003 2.62361 R53 2.59471 0.00003 0.00003 0.00000 0.00003 2.59473 R54 1.90671 -0.00000 0.00000 -0.00000 0.00000 1.90671 R55 2.57182 -0.00008 0.00002 -0.00001 0.00002 2.57184 R56 2.04002 -0.00000 -0.00001 0.00000 -0.00000 2.04002 R57 2.49424 0.00001 0.00003 -0.00002 0.00001 2.49425 R58 2.60630 0.00002 0.00003 -0.00000 -0.00000 2.60630 R59 3.84912 0.00009 -0.00022 -0.00002 -0.00024 3.84888 R60 2.03890 -0.00004 0.00003 -0.00002 0.00001 2.03890 R61 2.33210 -0.00001 -0.00006 0.00009 0.00003 2.33213 R62 2.56860 -0.00005 0.00019 -0.00018 0.00002 2.56862 R63 3.81949 -0.00003 0.00029 -0.00012 0.00017 3.81966 R64 3.86133 0.00008 0.00001 0.00010 0.00012 3.86145 R65 3.85056 -0.00006 -0.00007 0.00000 -0.00005 3.85050 R66 3.81097 -0.00024 0.00009 -0.00018 -0.00010 3.81087 R67 2.63850 0.00023 0.00006 -0.00003 0.00003 2.63854 R68 2.63384 0.00050 -0.00011 0.00008 -0.00003 2.63381 R69 2.06149 0.00001 -0.00001 0.00001 0.00001 2.06150 R70 2.62093 -0.00001 -0.00004 0.00006 0.00001 2.62094 R71 2.64573 -0.00026 0.00012 -0.00008 0.00005 2.64577 R72 2.04970 0.00004 -0.00005 0.00010 0.00005 2.04975 R73 2.64035 -0.00024 -0.00009 0.00007 -0.00003 2.64032 R74 2.63662 -0.00049 -0.00002 0.00001 -0.00001 2.63661 R75 2.05087 -0.00001 0.00000 -0.00000 0.00000 2.05087 R76 2.64387 0.00011 -0.00005 -0.00002 -0.00006 2.64381 R77 2.62349 0.00023 -0.00001 0.00005 0.00005 2.62354 R78 2.05019 -0.00000 -0.00001 0.00002 0.00001 2.05021 R79 2.58997 -0.00009 -0.00006 0.00011 0.00006 2.59003 R80 2.59735 0.00031 0.00004 -0.00011 -0.00007 2.59728 R81 2.76767 0.00101 -0.00026 0.00016 -0.00010 2.76757 R82 2.58628 -0.00055 0.00003 0.00014 0.00016 2.58644 R83 2.84282 -0.00037 0.00019 -0.00014 0.00005 2.84287 R84 2.76096 -0.00070 0.00046 -0.00064 -0.00017 2.76079 R85 2.83819 -0.00015 -0.00004 0.00006 0.00002 2.83821 R86 2.07086 0.00009 -0.00031 0.00014 -0.00017 2.07069 R87 2.07129 0.00044 -0.00048 0.00045 -0.00003 2.07126 R88 2.08304 -0.00044 0.00054 -0.00035 0.00019 2.08323 R89 2.92581 -0.00022 0.00035 -0.00024 0.00011 2.92592 R90 2.06823 0.00008 -0.00008 0.00005 -0.00004 2.06819 R91 2.07232 -0.00004 0.00001 0.00000 0.00001 2.07232 R92 2.93400 0.00043 0.00003 -0.00009 -0.00006 2.93394 R93 2.07533 0.00006 -0.00012 0.00008 -0.00004 2.07529 R94 2.06798 -0.00000 -0.00007 0.00004 -0.00003 2.06795 R95 2.36517 -0.00048 -0.00000 -0.00013 -0.00013 2.36504 R96 2.41716 0.00112 -0.00006 0.00033 0.00026 2.41742 R97 2.58961 -0.00005 -0.00009 0.00013 0.00004 2.58966 R98 2.59018 -0.00003 0.00001 -0.00004 -0.00004 2.59014 R99 2.73235 0.00021 0.00003 0.00003 0.00006 2.73241 R100 2.60967 0.00008 0.00002 -0.00000 0.00001 2.60968 R101 2.83953 -0.00004 0.00002 -0.00001 0.00001 2.83954 R102 2.75616 -0.00042 -0.00010 0.00000 -0.00010 2.75606 R103 2.82724 -0.00006 -0.00003 0.00007 0.00005 2.82728 R104 2.07051 0.00002 -0.00006 0.00000 -0.00005 2.07046 R105 2.07836 -0.00002 0.00002 -0.00001 0.00001 2.07837 R106 2.06727 0.00000 0.00002 0.00003 0.00005 2.06732 R107 2.90108 0.00005 -0.00010 0.00008 -0.00002 2.90106 R108 2.06439 -0.00002 0.00003 -0.00003 0.00000 2.06439 R109 2.06631 -0.00000 0.00003 -0.00004 -0.00001 2.06630 R110 2.06984 0.00004 -0.00002 0.00001 -0.00002 2.06982 R111 2.07279 -0.00002 -0.00001 0.00002 0.00001 2.07280 R112 2.59747 -0.00015 -0.00004 0.00001 -0.00003 2.59744 R113 2.58099 0.00005 0.00010 -0.00005 0.00004 2.58103 R114 2.73606 -0.00009 -0.00014 0.00008 -0.00007 2.73600 R115 2.60548 -0.00024 -0.00004 -0.00002 -0.00007 2.60542 R116 2.83951 0.00000 -0.00005 -0.00002 -0.00007 2.83944 R117 2.75700 0.00018 0.00002 -0.00003 0.00002 2.75702 R118 2.83148 -0.00018 -0.00005 0.00005 0.00001 2.83149 R119 2.07535 0.00004 -0.00010 0.00000 -0.00010 2.07525 R120 2.07848 -0.00002 0.00003 -0.00000 0.00003 2.07851 R121 2.06632 -0.00002 -0.00002 -0.00002 -0.00004 2.06628 R122 2.90285 -0.00003 -0.00002 0.00004 0.00001 2.90286 R123 2.06230 0.00002 -0.00001 0.00005 0.00004 2.06234 R124 2.06632 -0.00000 0.00000 -0.00000 0.00000 2.06632 R125 2.07016 0.00000 0.00001 -0.00001 0.00000 2.07016 R126 2.07266 -0.00001 -0.00000 0.00001 0.00001 2.07266 R127 2.58850 -0.00013 -0.00001 -0.00001 -0.00002 2.58848 R128 2.58909 0.00031 -0.00004 0.00004 -0.00001 2.58908 R129 2.75634 0.00011 -0.00002 -0.00002 -0.00004 2.75630 R130 2.58448 0.00009 0.00002 0.00003 0.00006 2.58454 R131 2.83471 -0.00004 0.00002 0.00000 0.00002 2.83473 R132 2.77347 -0.00004 -0.00002 -0.00000 -0.00002 2.77345 R133 2.83746 -0.00011 0.00007 0.00008 0.00014 2.83760 R134 2.07812 -0.00001 -0.00000 0.00001 0.00001 2.07812 R135 2.07707 0.00000 -0.00001 0.00001 -0.00000 2.07706 R136 2.06746 0.00001 -0.00002 0.00001 -0.00001 2.06745 R137 2.93157 -0.00005 -0.00017 0.00005 -0.00012 2.93145 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D389 0.04040 0.00000 -0.00060 0.00025 -0.00035 0.04006 D390 -3.08903 0.00001 -0.00004 0.00011 0.00007 -3.08896 D391 3.14023 0.00001 -0.00062 0.00032 -0.00030 3.13992 D392 0.01080 0.00002 -0.00006 0.00018 0.00011 0.01091 D393 -0.08700 -0.00007 -0.00026 -0.00052 -0.00078 -0.08778 D394 3.08126 -0.00005 0.00003 -0.00012 -0.00009 3.08117 D395 3.09696 -0.00009 -0.00023 -0.00059 -0.00082 3.09614 D396 -0.01796 -0.00007 0.00006 -0.00019 -0.00013 -0.01809 D397 -3.12890 0.00005 0.00059 -0.00024 0.00036 -3.12854 D398 0.02031 0.00003 0.00008 0.00006 0.00014 0.02045 D399 0.00068 0.00004 0.00004 -0.00010 -0.00005 0.00063 D400 -3.13329 0.00002 -0.00048 0.00020 -0.00027 -3.13357 D401 -0.01108 -0.00008 -0.00000 -0.00002 -0.00003 -0.01111 D402 3.12662 -0.00008 -0.00007 -0.00042 -0.00048 3.12614 D403 3.12247 -0.00006 0.00054 -0.00033 0.00021 3.12268 D404 -0.02301 -0.00006 0.00048 -0.00073 -0.00025 -0.02327 D405 -1.00456 0.00001 -0.00013 -0.00025 -0.00039 -1.00495 D406 1.08966 0.00003 -0.00022 -0.00022 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-0.00404 -0.00081 -0.00485 -0.20806 D425 1.90660 -0.00000 -0.00518 -0.00091 -0.00609 1.90052 D426 -2.34226 0.00010 -0.00550 -0.00067 -0.00617 -2.34844 D427 -2.22205 -0.00004 -0.00411 -0.00078 -0.00489 -2.22694 D428 -0.11224 0.00002 -0.00525 -0.00088 -0.00613 -0.11836 D429 1.92208 0.00012 -0.00557 -0.00064 -0.00621 1.91587 D430 3.10820 -0.00026 0.00485 0.00185 0.00669 3.11490 D431 -0.04054 0.00009 0.00504 0.00212 0.00715 -0.03339 D432 0.96838 -0.00024 0.00621 0.00165 0.00786 0.97624 D433 -2.18036 0.00012 0.00640 0.00192 0.00831 -2.17204 D434 -1.00548 -0.00022 0.00591 0.00177 0.00768 -0.99780 D435 2.12896 0.00014 0.00609 0.00204 0.00814 2.13710 D436 -2.57630 -0.00012 -0.01111 -0.00062 -0.01172 -2.58802 D437 -0.46143 -0.00012 -0.01181 -0.00023 -0.01204 -0.47347 D438 1.62870 -0.00001 -0.01307 0.00003 -0.01305 1.61565 D439 0.54703 0.00001 -0.01167 0.00152 -0.01015 0.53688 D440 2.66190 0.00001 -0.01238 0.00191 -0.01046 2.65143 D441 -1.53116 0.00011 -0.01364 0.00217 -0.01148 -1.54264 D442 -2.49573 0.00015 0.02095 -0.00360 0.01735 -2.47838 D443 -0.36377 0.00003 0.02193 -0.00402 0.01791 -0.34585 D444 1.74244 0.00004 0.02272 -0.00375 0.01896 1.76140 D445 0.64425 -0.00001 0.01733 0.00172 0.01905 0.66330 D446 2.77622 -0.00014 0.01831 0.00130 0.01961 2.79583 D447 -1.40076 -0.00013 0.01910 0.00157 0.02066 -1.38010 D448 -1.21003 -0.00039 0.05598 -0.00495 0.05105 -1.15898 D449 0.87907 -0.00006 0.05413 -0.00514 0.04900 0.92807 D450 2.98714 -0.00041 0.05419 -0.00623 0.04794 3.03509 D451 1.90350 -0.00001 0.05344 -0.00382 0.04962 1.95312 D452 -2.29059 0.00033 0.05159 -0.00401 0.04758 -2.24301 D453 -0.18252 -0.00002 0.05164 -0.00511 0.04652 -0.13599 Item Value Threshold Converged? Maximum Force 0.001455 0.002500 YES RMS Force 0.000243 0.001667 YES Maximum Displacement 0.143446 0.010000 NO RMS Displacement 0.016098 0.006667 NO Predicted change in Energy=-1.497664D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 19:29:11 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.763757 -1.650564 2.550856 2 1 0 16.425787 -2.028615 1.829220 3 6 0 14.989431 -0.467634 2.225179 4 1 0 14.814825 0.123348 3.129193 5 6 0 15.717354 0.363016 1.147189 6 1 0 15.920724 -0.304761 0.299657 7 1 0 15.036681 1.146001 0.793423 8 6 0 17.073178 0.949816 1.544224 9 1 0 17.686395 0.186484 2.025607 10 1 0 17.607142 1.278788 0.649054 11 16 0 17.081460 2.368539 2.721675 12 6 0 16.121472 3.588828 1.762227 13 1 0 15.073121 3.285981 1.696553 14 1 0 16.195368 4.537927 2.297085 15 1 0 16.546718 3.711812 0.762209 16 6 0 13.590337 -0.800167 1.658722 17 8 0 12.637219 -0.030333 1.748957 18 7 0 21.451204 10.717743 -0.000284 19 1 0 21.229703 10.649762 -0.989604 20 6 0 21.194237 9.485597 0.745082 21 1 0 20.201868 9.511879 1.206882 22 6 0 21.299112 8.280407 -0.214096 23 1 0 22.308876 8.233774 -0.634936 24 1 0 21.122423 7.352403 0.337964 25 16 0 20.133918 8.324947 -1.626483 26 6 0 22.182277 9.264288 1.902837 27 8 0 21.794185 8.688180 2.922851 28 7 0 21.362285 9.405508 6.168099 29 1 0 20.401086 9.390659 5.850881 30 6 0 21.793811 8.332072 7.046953 31 1 0 22.039749 8.736655 8.034961 32 6 0 20.706784 7.250067 7.167133 33 1 0 20.537297 6.775822 6.195701 34 1 0 21.055660 6.486315 7.867437 35 16 0 19.100077 7.952581 7.728188 36 6 0 23.098797 7.673327 6.560322 37 8 0 23.951611 7.290666 7.369319 38 7 0 23.214811 7.503882 5.219988 39 1 0 22.576527 7.981628 4.579964 40 6 0 24.439545 6.954656 4.647312 41 1 0 24.822078 6.228747 5.371169 42 6 0 24.199644 6.275831 3.284612 43 1 0 23.881254 7.032947 2.566060 44 1 0 25.171437 5.911894 2.924101 45 6 0 23.195244 5.166921 3.290982 46 7 0 23.503555 3.846213 3.587982 47 1 0 24.413453 3.481258 3.826626 48 6 0 22.366808 3.106082 3.477436 49 1 0 22.316988 2.040812 3.645087 50 7 0 21.350349 3.874662 3.133589 51 6 0 21.850056 5.154751 3.015930 52 1 0 21.212685 5.985435 2.755474 53 6 0 25.447295 8.120524 4.535402 54 8 0 25.622933 8.767116 3.499016 55 26 0 19.439644 3.221490 2.867376 56 6 0 20.374337 0.013801 3.646421 57 6 0 20.066605 2.591553 -0.426451 58 6 0 18.520453 6.442244 2.081022 59 6 0 18.847639 3.849278 6.160681 60 7 0 20.099742 1.625267 1.817664 61 6 0 20.347109 0.364619 2.295233 62 6 0 20.597301 -0.575492 1.200490 63 6 0 20.563944 0.167350 0.051415 64 6 0 20.250372 1.536149 0.454433 65 6 0 20.752748 -0.321078 -1.356257 66 6 0 20.698656 -2.068252 1.357211 67 6 0 19.311000 -2.731440 1.535875 68 6 0 18.427114 -2.754272 0.259667 69 8 0 18.993822 -2.931283 -0.842069 70 8 0 17.167197 -2.631684 0.444193 71 7 0 19.303949 4.318982 1.149080 72 6 0 19.632182 3.883946 -0.108286 73 6 0 19.452973 4.939128 -1.080493 74 6 0 19.002767 6.039946 -0.378620 75 6 0 18.924725 5.629655 1.018747 76 6 0 19.719131 4.802105 -2.552992 77 6 0 18.644925 7.399106 -0.891504 78 6 0 17.555274 7.417212 -1.972747 79 7 0 18.752368 4.825604 3.919175 80 6 0 18.449583 6.071660 3.424275 81 6 0 18.075489 6.970909 4.495540 82 6 0 18.149764 6.235924 5.659657 83 6 0 18.589329 4.899519 5.273215 84 6 0 17.732099 8.420934 4.302620 85 6 0 17.886861 6.657862 7.073141 86 6 0 16.478850 7.215685 7.330107 87 7 0 19.592410 2.146471 4.566720 88 6 0 19.321632 2.585511 5.835646 89 6 0 19.615810 1.544829 6.814352 90 6 0 20.072727 0.461404 6.115808 91 6 0 20.035374 0.857157 4.703021 92 6 0 19.422440 1.692016 8.294612 93 6 0 20.532477 -0.869826 6.636619 94 6 0 19.586581 -2.064962 6.347944 95 6 0 20.129432 -3.093407 5.286933 96 8 0 19.375844 -4.071297 5.080130 97 8 0 21.247300 -2.827390 4.756176 98 1 0 19.990193 2.540033 8.704312 99 1 0 18.367141 1.859706 8.552145 100 1 0 19.746319 0.790863 8.823725 101 1 0 18.466821 8.913909 3.652123 102 1 0 16.746998 8.556207 3.832458 103 1 0 17.722333 8.961640 5.252949 104 1 0 20.577954 4.148471 -2.741695 105 1 0 18.863560 4.362978 -3.086644 106 1 0 19.939284 5.770572 -3.011681 107 1 0 20.396705 -1.354514 -1.433323 108 1 0 20.187246 0.282376 -2.075563 109 1 0 21.810443 -0.279377 -1.664189 110 1 0 19.394584 -2.627387 7.271315 111 1 0 18.604213 -1.716964 6.006715 112 1 0 16.275999 8.107689 6.731093 113 1 0 15.739921 6.452645 7.062089 114 1 0 16.343115 7.471546 8.387980 115 1 0 17.855302 6.854905 -2.861231 116 1 0 16.650249 6.949172 -1.570804 117 1 0 17.311759 8.442749 -2.276249 118 1 0 19.474026 -3.768163 1.859399 119 1 0 18.774801 -2.254069 2.361782 120 1 0 21.488159 -1.141961 6.169079 121 1 0 20.707488 -0.773712 7.716538 122 1 0 21.165410 -2.502540 0.467641 123 1 0 21.306048 -2.326177 2.233076 124 1 0 18.673251 4.030798 7.216000 125 1 0 18.236154 7.464386 1.852499 126 1 0 20.244101 2.381680 -1.475727 127 1 0 20.682126 -1.000480 3.904414 128 1 0 18.020884 5.798549 7.732424 129 1 0 18.305081 8.027658 -0.065169 130 6 0 15.461911 -2.391353 3.660134 131 8 0 14.590582 -2.054984 4.466768 132 6 0 16.270310 -3.671135 3.804640 133 1 0 15.645056 -4.418722 4.302607 134 1 0 16.599690 -4.045312 2.829473 135 1 0 17.176844 -3.533547 4.411371 136 7 0 13.540440 -1.963818 0.953306 137 1 0 14.345472 -2.574804 0.920873 138 1 0 12.664462 -2.251188 0.545356 139 6 0 21.245033 11.942824 0.589056 140 8 0 21.113687 12.081779 1.797952 141 6 0 21.190622 13.123690 -0.370901 142 1 0 21.685695 13.979786 0.093655 143 1 0 21.653100 12.913299 -1.340353 144 1 0 20.142007 13.397521 -0.538649 145 7 0 23.462296 9.622952 1.674407 146 1 0 24.197071 9.405291 2.352514 147 1 0 23.691706 10.147610 0.843335 148 6 0 22.108666 10.544591 6.033810 149 8 0 23.236919 10.631887 6.514697 150 6 0 21.458338 11.653156 5.225097 151 1 0 21.345359 11.360210 4.175215 152 1 0 20.458813 11.889965 5.610008 153 1 0 22.090333 12.540328 5.277091 154 7 0 26.099138 8.387657 5.697862 155 1 0 25.676017 8.021801 6.551771 156 1 0 26.538538 9.298631 5.755320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334435 0.0149169 0.0134449 Leave Link 202 at Tue Apr 1 19:29:11 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18755.6957228331 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 19:29:11 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75186 LenP2D= 218525. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1285 1291 1297 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 19:29:14 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 19:29:15 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000741 0.000664 -0.004681 Rot= 1.000000 0.000048 0.000067 0.000037 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98925197533 Leave Link 401 at Tue Apr 1 19:29:25 2025, MaxMem= 4026531840 cpu: 188.3 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87906271365 DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87906271365 IErMin= 1 ErrMin= 1.19D-03 ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.822 Goal= None Shift= 0.000 GapD= 0.822 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.99D-05 MaxDP=5.37D-03 OVMax= 5.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.99D-05 CP: 1.00D+00 E= -5072.88101939819 Delta-E= -0.001956684544 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88101939819 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.638D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.637D-01 0.106D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=8.14D-04 DE=-1.96D-03 OVMax= 1.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.55D-06 CP: 1.00D+00 1.08D+00 E= -5072.88102577055 Delta-E= -0.000006372356 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88102577055 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 1.53D-05 IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 Coeff-Com: -0.456D-01 0.637D+00 0.409D+00 Coeff-En: 0.000D+00 0.374D+00 0.626D+00 Coeff: -0.192D-01 0.484D+00 0.535D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=9.69D-04 DE=-6.37D-06 OVMax= 2.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 1.09D+00 2.22D-01 E= -5072.88103011981 Delta-E= -0.000004349258 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88103011981 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.202D-01 0.248D+00 0.413D+00 0.359D+00 Coeff-En: 0.000D+00 0.000D+00 0.454D+00 0.546D+00 Coeff: -0.201D-01 0.248D+00 0.413D+00 0.359D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.63D-04 DE=-4.35D-06 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.09D+00 5.78D-01 3.71D-01 E= -5072.88104429377 Delta-E= -0.000014173962 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88104429377 IErMin= 5 ErrMin= 4.64D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.123D+00 0.287D+00 0.297D+00 0.304D+00 Coeff: -0.107D-01 0.123D+00 0.287D+00 0.297D+00 0.304D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.09D-04 DE=-1.42D-05 OVMax= 4.72D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.66D-07 CP: 1.00D+00 1.09D+00 5.65D-01 4.54D-01 4.65D-01 E= -5072.88104540171 Delta-E= -0.000001107943 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88104540171 IErMin= 6 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.402D-01 0.140D+00 0.164D+00 0.282D+00 0.378D+00 Coeff: -0.395D-02 0.402D-01 0.140D+00 0.164D+00 0.282D+00 0.378D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=1.29D-04 DE=-1.11D-06 OVMax= 2.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 1.10D+00 5.58D-01 5.02D-01 4.96D-01 CP: 5.32D-01 E= -5072.88104558285 Delta-E= -0.000000181139 Rises=F Damp=F DIIS: error= 8.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88104558285 IErMin= 7 ErrMin= 8.81D-06 ErrMax= 8.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-04-0.398D-02 0.315D-01 0.511D-01 0.157D+00 0.350D+00 Coeff-Com: 0.415D+00 Coeff: -0.873D-04-0.398D-02 0.315D-01 0.511D-01 0.157D+00 0.350D+00 Coeff: 0.415D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=5.85D-05 DE=-1.81D-07 OVMax= 1.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.10D+00 5.75D-01 4.88D-01 5.91D-01 CP: 6.88D-01 5.99D-01 E= -5072.88104569450 Delta-E= -0.000000111650 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88104569450 IErMin= 8 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.103D-01-0.628D-02 0.204D-02 0.493D-01 0.161D+00 Coeff-Com: 0.271D+00 0.532D+00 Coeff: 0.671D-03-0.103D-01-0.628D-02 0.204D-02 0.493D-01 0.161D+00 Coeff: 0.271D+00 0.532D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=3.61D-05 DE=-1.12D-07 OVMax= 6.24D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.18D-08 CP: 1.00D+00 1.10D+00 5.73D-01 4.98D-01 6.00D-01 CP: 7.65D-01 8.01D-01 1.07D+00 E= -5072.88104571441 Delta-E= -0.000000019914 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88104571441 IErMin= 9 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 9.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03-0.457D-02-0.128D-01-0.140D-01-0.182D-01-0.117D-01 Coeff-Com: 0.291D-01 0.288D+00 0.744D+00 Coeff: 0.396D-03-0.457D-02-0.128D-01-0.140D-01-0.182D-01-0.117D-01 Coeff: 0.291D-01 0.288D+00 0.744D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=4.25D-05 DE=-1.99D-08 OVMax= 7.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.64D-08 CP: 1.00D+00 1.10D+00 5.75D-01 5.01D-01 6.29D-01 CP: 8.33D-01 9.37D-01 1.49D+00 1.17D+00 E= -5072.88104572598 Delta-E= -0.000000011569 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88104572598 IErMin=10 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.298D-02-0.659D-02-0.131D-01-0.484D-01-0.117D+00 Coeff-Com: -0.155D+00-0.109D+00 0.630D+00 0.816D+00 Coeff: -0.104D-03 0.298D-02-0.659D-02-0.131D-01-0.484D-01-0.117D+00 Coeff: -0.155D+00-0.109D+00 0.630D+00 0.816D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=5.22D-05 DE=-1.16D-08 OVMax= 8.54D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 1.10D+00 5.77D-01 5.06D-01 6.51D-01 CP: 9.17D-01 1.11D+00 1.97D+00 1.91D+00 9.37D-01 E= -5072.88104573674 Delta-E= -0.000000010761 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88104573674 IErMin=11 ErrMin= 7.80D-07 ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03 0.459D-02 0.297D-03-0.469D-02-0.328D-01-0.947D-01 Coeff-Com: -0.145D+00-0.217D+00 0.220D+00 0.686D+00 0.583D+00 Coeff: -0.261D-03 0.459D-02 0.297D-03-0.469D-02-0.328D-01-0.947D-01 Coeff: -0.145D+00-0.217D+00 0.220D+00 0.686D+00 0.583D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=3.04D-05 DE=-1.08D-08 OVMax= 4.83D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 1.10D+00 5.78D-01 5.09D-01 6.66D-01 CP: 9.59D-01 1.22D+00 2.26D+00 2.24D+00 1.46D+00 CP: 7.11D-01 E= -5072.88104573904 Delta-E= -0.000000002299 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88104573904 IErMin=12 ErrMin= 5.77D-07 ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 7.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.281D-02 0.229D-02 0.223D-03-0.120D-01-0.419D-01 Coeff-Com: -0.713D-01-0.140D+00-0.563D-02 0.312D+00 0.462D+00 0.492D+00 Coeff: -0.178D-03 0.281D-02 0.229D-02 0.223D-03-0.120D-01-0.419D-01 Coeff: -0.713D-01-0.140D+00-0.563D-02 0.312D+00 0.462D+00 0.492D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=1.10D-05 DE=-2.30D-09 OVMax= 1.90D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.10D+00 5.78D-01 5.10D-01 6.71D-01 CP: 9.75D-01 1.25D+00 2.37D+00 2.40D+00 1.54D+00 CP: 1.04D+00 6.37D-01 E= -5072.88104574027 Delta-E= -0.000000001222 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88104574027 IErMin=13 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-04 0.804D-03 0.171D-02 0.158D-02 0.228D-03-0.483D-02 Coeff-Com: -0.129D-01-0.441D-01-0.652D-01 0.393D-01 0.179D+00 0.372D+00 Coeff-Com: 0.532D+00 Coeff: -0.607D-04 0.804D-03 0.171D-02 0.158D-02 0.228D-03-0.483D-02 Coeff: -0.129D-01-0.441D-01-0.652D-01 0.393D-01 0.179D+00 0.372D+00 Coeff: 0.532D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=4.47D-06 DE=-1.22D-09 OVMax= 8.29D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.14D-09 CP: 1.00D+00 1.10D+00 5.78D-01 5.10D-01 6.73D-01 CP: 9.81D-01 1.26D+00 2.40D+00 2.46D+00 1.61D+00 CP: 1.07D+00 8.88D-01 7.17D-01 E= -5072.88104574053 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88104574053 IErMin=14 ErrMin= 8.17D-08 ErrMax= 8.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 6.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-05-0.228D-03 0.559D-03 0.103D-02 0.340D-02 0.800D-02 Coeff-Com: 0.105D-01 0.800D-02-0.429D-01-0.587D-01-0.428D-02 0.122D+00 Coeff-Com: 0.376D+00 0.577D+00 Coeff: 0.703D-05-0.228D-03 0.559D-03 0.103D-02 0.340D-02 0.800D-02 Coeff: 0.105D-01 0.800D-02-0.429D-01-0.587D-01-0.428D-02 0.122D+00 Coeff: 0.376D+00 0.577D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=2.14D-06 DE=-2.69D-10 OVMax= 3.91D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.92D-09 CP: 1.00D+00 1.10D+00 5.78D-01 5.11D-01 6.73D-01 CP: 9.83D-01 1.27D+00 2.42D+00 2.47D+00 1.64D+00 CP: 1.12D+00 9.29D-01 9.94D-01 9.10D-01 E= -5072.88104573840 Delta-E= 0.000000002132 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88104574053 IErMin=15 ErrMin= 5.99D-08 ErrMax= 5.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-04-0.292D-03 0.601D-04 0.383D-03 0.216D-02 0.599D-02 Coeff-Com: 0.904D-02 0.129D-01-0.161D-01-0.450D-01-0.345D-01 0.138D-01 Coeff-Com: 0.151D+00 0.377D+00 0.523D+00 Coeff: 0.152D-04-0.292D-03 0.601D-04 0.383D-03 0.216D-02 0.599D-02 Coeff: 0.904D-02 0.129D-01-0.161D-01-0.450D-01-0.345D-01 0.138D-01 Coeff: 0.151D+00 0.377D+00 0.523D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=8.56D-07 DE= 2.13D-09 OVMax= 1.58D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.94D-09 CP: 1.00D+00 1.10D+00 5.78D-01 5.11D-01 6.74D-01 CP: 9.84D-01 1.27D+00 2.42D+00 2.48D+00 1.64D+00 CP: 1.14D+00 9.73D-01 1.04D+00 1.20D+00 1.07D+00 E= -5072.88104573899 Delta-E= -0.000000000589 Rises=F Damp=F DIIS: error= 4.89D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88104574053 IErMin=16 ErrMin= 4.89D-08 ErrMax= 4.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 3.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-05-0.469D-04-0.294D-03-0.371D-03-0.622D-03-0.936D-03 Coeff-Com: -0.435D-03 0.343D-02 0.149D-01 0.609D-02-0.184D-01-0.631D-01 Coeff-Com: -0.127D+00-0.108D+00 0.327D+00 0.968D+00 Coeff: 0.536D-05-0.469D-04-0.294D-03-0.371D-03-0.622D-03-0.936D-03 Coeff: -0.435D-03 0.343D-02 0.149D-01 0.609D-02-0.184D-01-0.631D-01 Coeff: -0.127D+00-0.108D+00 0.327D+00 0.968D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=1.32D-06 DE=-5.89D-10 OVMax= 2.86D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.12D-09 CP: 1.00D+00 1.10D+00 5.78D-01 5.11D-01 6.74D-01 CP: 9.84D-01 1.27D+00 2.43D+00 2.49D+00 1.66D+00 CP: 1.16D+00 1.02D+00 1.19D+00 1.50D+00 1.72D+00 CP: 1.38D+00 E= -5072.88104573908 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -5072.88104574053 IErMin=17 ErrMin= 2.64D-08 ErrMax= 2.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-05 0.104D-03-0.233D-03-0.432D-03-0.142D-02-0.335D-02 Coeff-Com: -0.439D-02-0.347D-02 0.178D-01 0.249D-01 0.277D-02-0.509D-01 Coeff-Com: -0.161D+00-0.253D+00-0.184D-01 0.674D+00 0.777D+00 Coeff: -0.331D-05 0.104D-03-0.233D-03-0.432D-03-0.142D-02-0.335D-02 Coeff: -0.439D-02-0.347D-02 0.178D-01 0.249D-01 0.277D-02-0.509D-01 Coeff: -0.161D+00-0.253D+00-0.184D-01 0.674D+00 0.777D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=1.03D-06 DE=-8.37D-11 OVMax= 2.24D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 6.21D-10 CP: 1.00D+00 1.10D+00 5.78D-01 5.11D-01 6.74D-01 CP: 9.84D-01 1.27D+00 2.43D+00 2.49D+00 1.66D+00 CP: 1.18D+00 1.05D+00 1.28D+00 1.75D+00 2.17D+00 CP: 1.95D+00 1.01D+00 E= -5072.88104573905 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 8.89D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=14 EnMin= -5072.88104574053 IErMin=18 ErrMin= 8.89D-09 ErrMax= 8.89D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-05 0.720D-04-0.566D-04-0.148D-03-0.662D-03-0.165D-02 Coeff-Com: -0.245D-02-0.302D-02 0.597D-02 0.129D-01 0.695D-02-0.110D-01 Coeff-Com: -0.573D-01-0.116D+00-0.107D+00 0.116D+00 0.460D+00 0.698D+00 Coeff: -0.322D-05 0.720D-04-0.566D-04-0.148D-03-0.662D-03-0.165D-02 Coeff: -0.245D-02-0.302D-02 0.597D-02 0.129D-01 0.695D-02-0.110D-01 Coeff: -0.573D-01-0.116D+00-0.107D+00 0.116D+00 0.460D+00 0.698D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.34D-09 MaxDP=4.10D-07 DE= 2.91D-11 OVMax= 9.01D-07 SCF Done: E(RB3LYP) = -5072.88104574 A.U. after 18 cycles NFock= 18 Conv=0.13D-08 -V/T= 2.0158 KE= 4.994043689768D+03 PE=-4.949500533315D+04 EE= 2.067238487481D+04 Leave Link 502 at Tue Apr 1 19:36:15 2025, MaxMem= 4026531840 cpu: 7364.5 elap: 410.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 19:36:15 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75186 LenP2D= 218525. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 19:36:16 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 19:36:16 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 19:37:35 2025, MaxMem= 4026531840 cpu: 1412.8 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.99819228D+01 1.09483276D+00-1.33530691D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000836398 0.000831944 0.001054360 2 1 -0.000849701 -0.000265199 0.000617414 3 6 0.000188406 -0.000603225 0.000165427 4 1 -0.000156959 -0.000084039 0.000011284 5 6 -0.000118069 0.000286486 0.000227689 6 1 0.000031800 0.000191942 -0.000129543 7 1 -0.000003988 -0.000044372 -0.000109811 8 6 0.000172443 -0.000334087 -0.000358549 9 1 -0.000107804 -0.000006009 0.000133691 10 1 -0.000052768 0.000009025 0.000097413 11 16 -0.000065099 0.000001803 -0.000276232 12 6 0.000063684 0.000041439 -0.000027773 13 1 0.000000733 0.000011105 0.000020476 14 1 -0.000017059 0.000019243 0.000013768 15 1 -0.000007526 -0.000001865 0.000012036 16 6 -0.000018492 0.001387651 -0.001040075 17 8 -0.000090958 -0.000127867 0.000313325 18 7 -0.000094288 -0.000329492 -0.000030748 19 1 0.000179007 0.000082136 0.000013513 20 6 0.000107283 0.000241658 -0.000049379 21 1 0.000054993 0.000047105 0.000015501 22 6 -0.000116391 -0.000103426 0.000284015 23 1 0.000051880 -0.000043372 0.000014868 24 1 -0.000036471 0.000062637 -0.000018603 25 16 -0.000035461 0.000138470 -0.000144880 26 6 0.000492941 0.000146201 -0.000039271 27 8 -0.000106446 -0.000074104 0.000157764 28 7 0.000054008 0.000457022 0.000146710 29 1 -0.000125365 -0.000079537 0.000051303 30 6 -0.000173472 0.000018606 0.000387921 31 1 -0.000062618 -0.000105985 0.000046469 32 6 0.000040198 -0.000132811 -0.000218704 33 1 -0.000023404 0.000005876 0.000059437 34 1 -0.000059237 -0.000021634 -0.000003200 35 16 -0.000017513 0.000075329 0.000248620 36 6 0.000535365 0.000679586 -0.000092756 37 8 -0.000161883 -0.000267181 -0.000062300 38 7 -0.000129371 -0.000189027 -0.000056437 39 1 -0.000000608 -0.000013245 -0.000049845 40 6 -0.000008561 0.000016053 0.000070353 41 1 0.000020931 -0.000033147 -0.000022947 42 6 0.000071657 0.000024881 -0.000048881 43 1 -0.000001084 0.000051615 0.000035697 44 1 -0.000028732 -0.000011693 -0.000018446 45 6 -0.000117395 0.000100874 -0.000126047 46 7 0.000008425 -0.000190249 0.000077540 47 1 0.000008936 0.000036636 0.000008214 48 6 0.000057301 0.000112835 -0.000022975 49 1 -0.000010907 -0.000001077 -0.000026410 50 7 0.000022505 -0.000070533 0.000098230 51 6 0.000032795 0.000036164 -0.000019352 52 1 0.000021842 -0.000041691 -0.000019705 53 6 -0.000096483 0.000145690 0.000214020 54 8 0.000160427 -0.000061267 0.000006728 55 26 -0.000278935 0.000077764 0.000030058 56 6 0.000075167 -0.000043233 -0.000078132 57 6 -0.000105075 0.000149070 -0.000224133 58 6 -0.000078301 -0.000022939 0.000220584 59 6 -0.000066408 0.000109493 0.000103245 60 7 0.000238620 0.000052487 0.000451979 61 6 -0.000062692 0.000147179 0.000284441 62 6 0.000274952 -0.000166512 -0.000693441 63 6 -0.000316359 -0.000361938 0.000328715 64 6 -0.000073025 -0.000211597 -0.000206446 65 6 0.001647607 0.000079796 0.000368466 66 6 -0.000291103 -0.000126190 0.000168182 67 6 0.000125807 0.000346386 -0.000072787 68 6 0.001791895 0.000298164 -0.000874544 69 8 -0.000426011 -0.000039899 0.000426052 70 8 -0.001375796 -0.000015685 -0.000170925 71 7 0.000090944 -0.000100622 0.000229024 72 6 0.000154805 -0.000026173 -0.000035422 73 6 -0.000127995 -0.000149730 0.000044209 74 6 0.000043024 0.000137124 -0.000121487 75 6 -0.000064185 0.000035556 -0.000233594 76 6 0.000012948 0.000048039 0.000022235 77 6 0.000084763 -0.000144265 0.000128058 78 6 0.000030087 0.000000235 -0.000092905 79 7 0.000037610 -0.000075433 0.000205452 80 6 0.000024948 -0.000194811 -0.000398540 81 6 -0.000172288 0.000019833 0.000169123 82 6 0.000141671 0.000230091 -0.000070022 83 6 0.000024387 -0.000048401 -0.000044273 84 6 -0.000068878 0.000045904 0.000036393 85 6 -0.000114663 -0.000079836 -0.000014198 86 6 -0.000004454 -0.000016369 -0.000057156 87 7 -0.000173450 0.000324039 0.000142708 88 6 0.000317713 -0.000033164 -0.000232360 89 6 -0.000133412 0.000040832 0.000036299 90 6 0.000033285 0.000062364 0.000205478 91 6 -0.000185791 -0.000317392 -0.000024233 92 6 -0.000021200 -0.000038482 -0.000021601 93 6 0.000140363 0.000075710 0.000013203 94 6 0.000047260 -0.000170373 0.000374899 95 6 -0.000511530 0.000485462 -0.000593366 96 8 0.000167928 -0.000061875 0.000355120 97 8 0.000360623 -0.000015096 -0.000018275 98 1 -0.000006476 -0.000007409 -0.000000492 99 1 -0.000006217 -0.000009304 -0.000002803 100 1 0.000013037 -0.000016171 -0.000012564 101 1 0.000065580 0.000007477 0.000002821 102 1 0.000039147 0.000003580 -0.000033004 103 1 0.000002026 -0.000035642 -0.000003931 104 1 0.000024970 -0.000011568 -0.000006413 105 1 0.000025114 -0.000011629 0.000005271 106 1 -0.000008683 0.000015389 0.000024574 107 1 -0.000668046 0.000136868 -0.000325983 108 1 -0.000601255 0.000074534 -0.000176072 109 1 -0.000452106 -0.000033324 0.000213916 110 1 -0.000123713 0.000091186 -0.000024045 111 1 -0.000046025 -0.000148492 -0.000180959 112 1 -0.000003675 -0.000000496 0.000001886 113 1 -0.000004765 0.000001862 0.000003137 114 1 0.000026825 -0.000014233 -0.000010271 115 1 0.000006254 0.000009336 -0.000000931 116 1 -0.000062993 0.000007324 -0.000021676 117 1 0.000018515 -0.000011403 0.000042060 118 1 -0.000143151 -0.000058038 0.000088068 119 1 -0.000083415 -0.000058885 -0.000027892 120 1 0.000017574 -0.000049611 -0.000019335 121 1 0.000079506 -0.000042103 -0.000020492 122 1 0.000187164 0.000040890 -0.000029624 123 1 -0.000022296 -0.000024984 -0.000052819 124 1 0.000037485 -0.000002465 0.000005586 125 1 0.000009981 -0.000013199 0.000005063 126 1 0.000128971 -0.000132796 0.000016023 127 1 -0.000107819 -0.000035049 0.000036974 128 1 0.000003257 -0.000006588 0.000033144 129 1 -0.000034427 -0.000010696 -0.000043025 130 6 0.000026411 -0.000333613 -0.000769431 131 8 -0.000099417 0.000111411 0.000247349 132 6 0.000366419 -0.000167296 -0.000347169 133 1 -0.000047778 -0.000046817 0.000122132 134 1 -0.000238893 0.000093559 0.000174591 135 1 -0.000043754 0.000096482 0.000160361 136 7 0.000164155 -0.000569698 0.001108456 137 1 0.000478146 -0.000641581 -0.000830393 138 1 -0.000021011 0.000053380 -0.000195361 139 6 -0.000872926 0.000064569 0.000304147 140 8 0.000346542 0.000000300 -0.000061856 141 6 -0.000177518 0.000182673 0.000059042 142 1 0.000137333 0.000012409 -0.000037132 143 1 0.000118961 -0.000040423 -0.000003577 144 1 0.000110305 -0.000059326 -0.000068516 145 7 -0.000303040 -0.000148513 0.000116973 146 1 -0.000058501 -0.000052002 -0.000133793 147 1 -0.000010273 0.000019526 -0.000008184 148 6 0.000688950 -0.001288368 -0.001500871 149 8 -0.000280989 0.000568821 0.000369191 150 6 -0.000784734 -0.000976276 -0.000487351 151 1 0.000459962 0.000210551 0.000195026 152 1 0.000242565 0.000379091 0.000237646 153 1 -0.000056057 0.000604232 0.000233795 154 7 0.000132292 -0.000238390 -0.000249847 155 1 -0.000060198 0.000093995 0.000112090 156 1 -0.000061993 0.000087550 0.000109489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791895 RMS 0.000288075 Leave Link 716 at Tue Apr 1 19:37:35 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001932083 RMS 0.000302630 Search for a local minimum. Step number 58 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30263D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 DE= -1.60D-05 DEPred=-1.50D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.4508D+00 4.7590D-01 Trust test= 1.07D+00 RLast= 1.59D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 ITU= 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00000 0.00080 0.00110 0.00227 0.00236 Eigenvalues --- 0.00259 0.00264 0.00268 0.00309 0.00328 Eigenvalues --- 0.00345 0.00346 0.00395 0.00412 0.00473 Eigenvalues --- 0.00528 0.00564 0.00578 0.00624 0.00680 Eigenvalues --- 0.00690 0.00762 0.00769 0.00773 0.00783 Eigenvalues --- 0.00847 0.00889 0.00974 0.01008 0.01045 Eigenvalues --- 0.01098 0.01146 0.01181 0.01232 0.01270 Eigenvalues --- 0.01295 0.01350 0.01382 0.01389 0.01403 Eigenvalues --- 0.01415 0.01451 0.01470 0.01488 0.01536 Eigenvalues --- 0.01539 0.01553 0.01570 0.01597 0.01620 Eigenvalues --- 0.01631 0.01677 0.01685 0.01707 0.01752 Eigenvalues --- 0.01804 0.01863 0.01867 0.01918 0.01938 Eigenvalues --- 0.01958 0.01974 0.01977 0.02001 0.02018 Eigenvalues --- 0.02034 0.02041 0.02068 0.02076 0.02112 Eigenvalues --- 0.02139 0.02149 0.02161 0.02189 0.02216 Eigenvalues --- 0.02232 0.02261 0.02278 0.02291 0.02386 Eigenvalues --- 0.02426 0.02495 0.02633 0.02645 0.02862 Eigenvalues --- 0.02909 0.03006 0.03064 0.03233 0.03400 Eigenvalues --- 0.03472 0.03554 0.03640 0.03707 0.03755 Eigenvalues --- 0.03969 0.04083 0.04203 0.04302 0.04363 Eigenvalues --- 0.04530 0.04639 0.04681 0.04752 0.04768 Eigenvalues --- 0.04841 0.04907 0.05003 0.05022 0.05063 Eigenvalues --- 0.05133 0.05144 0.05190 0.05345 0.05354 Eigenvalues --- 0.05370 0.05412 0.05452 0.05618 0.05669 Eigenvalues --- 0.05671 0.05678 0.05710 0.05756 0.05827 Eigenvalues --- 0.05953 0.06010 0.06160 0.06261 0.06459 Eigenvalues --- 0.06492 0.06642 0.06730 0.06838 0.06925 Eigenvalues --- 0.06937 0.07008 0.07018 0.07046 0.07071 Eigenvalues --- 0.07076 0.07160 0.07175 0.07180 0.07201 Eigenvalues --- 0.07225 0.07324 0.07414 0.07482 0.07502 Eigenvalues --- 0.07519 0.07793 0.07988 0.08057 0.08508 Eigenvalues --- 0.08614 0.08993 0.09075 0.09226 0.09673 Eigenvalues --- 0.09770 0.09793 0.09885 0.09894 0.10150 Eigenvalues --- 0.10336 0.10916 0.11242 0.11580 0.11661 Eigenvalues --- 0.11916 0.12247 0.12695 0.13029 0.13250 Eigenvalues --- 0.13266 0.13383 0.13490 0.13574 0.13629 Eigenvalues --- 0.13940 0.14208 0.14291 0.14631 0.15277 Eigenvalues --- 0.15460 0.15572 0.15707 0.15836 0.15856 Eigenvalues --- 0.15888 0.15898 0.15938 0.15967 0.15983 Eigenvalues --- 0.15989 0.15993 0.15995 0.15997 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16006 Eigenvalues --- 0.16008 0.16011 0.16017 0.16025 0.16038 Eigenvalues --- 0.16044 0.16053 0.16075 0.16077 0.16123 Eigenvalues --- 0.16155 0.16203 0.16278 0.16314 0.16379 Eigenvalues --- 0.16612 0.16787 0.17266 0.17466 0.17753 Eigenvalues --- 0.17885 0.17947 0.18144 0.18563 0.18917 Eigenvalues --- 0.19062 0.19294 0.19420 0.19666 0.19938 Eigenvalues --- 0.19978 0.20460 0.20564 0.20842 0.21184 Eigenvalues --- 0.21681 0.22011 0.22339 0.22542 0.22635 Eigenvalues --- 0.22690 0.22875 0.22936 0.23024 0.23176 Eigenvalues --- 0.23418 0.23518 0.23590 0.23651 0.23720 Eigenvalues --- 0.23801 0.23841 0.23963 0.24228 0.24324 Eigenvalues --- 0.24359 0.24425 0.24576 0.24680 0.24770 Eigenvalues --- 0.24824 0.24845 0.24884 0.24898 0.24929 Eigenvalues --- 0.24938 0.24944 0.24961 0.24980 0.24987 Eigenvalues --- 0.24991 0.25014 0.25021 0.25040 0.25137 Eigenvalues --- 0.25273 0.25442 0.25755 0.26030 0.26085 Eigenvalues --- 0.26485 0.26813 0.26947 0.27294 0.27461 Eigenvalues --- 0.27896 0.28189 0.28223 0.28419 0.28493 Eigenvalues --- 0.28621 0.28656 0.28717 0.28901 0.29296 Eigenvalues --- 0.29604 0.29659 0.30441 0.30526 0.30584 Eigenvalues --- 0.30832 0.31412 0.31563 0.31645 0.31828 Eigenvalues --- 0.32101 0.32370 0.32438 0.32459 0.32517 Eigenvalues --- 0.32775 0.32854 0.33306 0.33741 0.33769 Eigenvalues --- 0.33866 0.33884 0.33895 0.33929 0.33934 Eigenvalues --- 0.33952 0.33961 0.33974 0.33977 0.33989 Eigenvalues --- 0.34012 0.34032 0.34066 0.34128 0.34143 Eigenvalues --- 0.34172 0.34174 0.34210 0.34226 0.34238 Eigenvalues --- 0.34249 0.34266 0.34273 0.34287 0.34323 Eigenvalues --- 0.34334 0.34341 0.34348 0.34358 0.34366 Eigenvalues --- 0.34375 0.34379 0.34401 0.34418 0.34423 Eigenvalues --- 0.34431 0.34433 0.34445 0.34451 0.34459 Eigenvalues --- 0.34488 0.34523 0.34537 0.34551 0.34574 Eigenvalues --- 0.34608 0.34612 0.34643 0.34672 0.34723 Eigenvalues --- 0.34740 0.34808 0.34853 0.34938 0.35019 Eigenvalues --- 0.35179 0.35424 0.35584 0.35604 0.35657 Eigenvalues --- 0.35913 0.36142 0.36286 0.36369 0.36996 Eigenvalues --- 0.37421 0.37568 0.37916 0.38070 0.38668 Eigenvalues --- 0.39201 0.39659 0.39992 0.40859 0.41177 Eigenvalues --- 0.41797 0.42006 0.42236 0.43292 0.43844 Eigenvalues --- 0.44370 0.44693 0.45000 0.45209 0.45366 Eigenvalues --- 0.45493 0.45636 0.45943 0.45975 0.46040 Eigenvalues --- 0.46070 0.46360 0.46958 0.47723 0.48246 Eigenvalues --- 0.48534 0.48589 0.48750 0.49035 0.49062 Eigenvalues --- 0.49472 0.49566 0.50600 0.51307 0.51424 Eigenvalues --- 0.52099 0.52555 0.52625 0.53060 0.54247 Eigenvalues --- 0.55022 0.56343 0.58549 0.61624 0.69472 Eigenvalues --- 0.74083 0.76725 0.82507 0.83210 0.84960 Eigenvalues --- 0.88217 0.89758 0.90784 0.91040 0.91432 Eigenvalues --- 0.92141 0.93072 0.99347 1.46078 4.25184 Eigenvalues --- 26.07150 38.42781 Eigenvalue 1 is 2.82D-07 Eigenvector: D448 D451 D449 D450 D452 1 -0.32135 -0.31265 -0.30843 -0.30175 -0.29973 D453 D447 D25 D446 D445 1 -0.29305 -0.13020 0.12667 -0.12361 -0.12005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.17767268D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.60D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1555752964D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 6.08D-09 Info= 0 Equed=N FErr= 1.96D-08 BErr= 5.91D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.89D-09 Info= 0 Equed=N FErr= 1.30D-08 BErr= 2.99D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.89D-09 Info= 0 Equed=N FErr= 1.30D-08 BErr= 4.19D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.04D-08 Info= 0 Equed=N FErr= 1.04D-08 BErr= 7.62D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.39D-08 Info= 0 Equed=N FErr= 7.58D-09 BErr= 2.18D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.73D-08 Info= 0 Equed=N FErr= 5.69D-09 BErr= 3.06D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.26D-08 Info= 0 Equed=N FErr= 4.10D-09 BErr= 7.88D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.03D-08 Info= 0 Equed=N FErr= 2.89D-09 BErr= 5.23D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 7.97D-08 Info= 0 Equed=N FErr= 1.37D-09 BErr= 8.42D-17 DIIS inversion failure, remove point 2. EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.88078577 -5072.88085886 -5072.88089076 -5072.88092057 -5072.88094482 Energies = -5072.88096333 -5072.88098357 -5072.88099741 -5072.88102976 -5072.88104574 Point number 1 has energy -0.5072880786D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.88085886 -5072.88089076 -5072.88092057 -5072.88094482 -5072.88096333 Energies = -5072.88098357 -5072.88099741 -5072.88102976 -5072.88104574 Point number 1 has energy -0.5072880859D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.88089076 -5072.88092057 -5072.88094482 -5072.88096333 -5072.88098357 Energies = -5072.88099741 -5072.88102976 -5072.88104574 Point number 1 has energy -0.5072880891D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.88092057 -5072.88094482 -5072.88096333 -5072.88098357 -5072.88099741 Energies = -5072.88102976 -5072.88104574 Point number 1 has energy -0.5072880921D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -5072.88094482 -5072.88096333 -5072.88098357 -5072.88099741 -5072.88102976 Energies = -5072.88104574 Point number 1 has energy -0.5072880945D+04 and has been removed IWarn = 0 DidBck=F Rises=F En-DIIS coefs: 0.80199 0.00000 0.00000 0.00000 0.19801 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03567433 RMS(Int)= 0.00058342 Iteration 2 RMS(Cart)= 0.00088561 RMS(Int)= 0.00001059 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001056 ITry= 1 IFail=0 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 1.46D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98373 -0.00086 0.00023 -0.00053 -0.00030 1.98343 R2 2.74171 -0.00001 0.00022 -0.00172 -0.00150 2.74021 R3 2.58442 -0.00020 -0.00004 -0.00067 -0.00071 2.58371 R4 2.06749 -0.00001 0.00040 -0.00123 -0.00084 2.06665 R5 2.91650 0.00046 -0.00001 -0.00025 -0.00027 2.91623 R6 2.92078 -0.00025 -0.00030 0.00036 0.00006 2.92085 R7 2.07491 -0.00001 -0.00002 0.00027 0.00025 2.07516 R8 2.07141 0.00001 -0.00023 0.00076 0.00053 2.07194 R9 2.89087 -0.00062 0.00012 -0.00090 -0.00078 2.89009 R10 2.06183 0.00000 0.00008 -0.00024 -0.00016 2.06167 R11 2.06549 -0.00010 0.00000 -0.00005 -0.00004 2.06545 R12 3.48409 -0.00029 0.00042 -0.00085 -0.00044 3.48365 R13 3.44906 0.00002 -0.00004 0.00012 0.00008 3.44914 R14 4.74686 -0.00036 -0.00350 0.00632 0.00282 4.74967 R15 2.06583 -0.00001 -0.00001 0.00004 0.00003 2.06586 R16 2.06346 0.00002 -0.00000 -0.00001 -0.00002 2.06344 R17 2.06663 -0.00001 0.00001 -0.00006 -0.00005 2.06659 R18 2.32154 0.00001 -0.00007 -0.00003 -0.00010 2.32143 R19 2.57321 0.00092 0.00034 -0.00055 -0.00021 2.57300 R20 1.92013 -0.00006 -0.00022 0.00037 0.00015 1.92028 R21 2.76429 -0.00021 0.00002 -0.00045 -0.00043 2.76386 R22 2.59839 0.00028 0.00027 -0.00073 -0.00046 2.59793 R23 2.06901 -0.00004 -0.00005 0.00006 0.00002 2.06903 R24 2.91747 0.00023 -0.00025 0.00079 0.00054 2.91802 R25 2.90649 0.00010 0.00000 0.00012 0.00012 2.90661 R26 2.06915 0.00004 0.00010 -0.00021 -0.00011 2.06904 R27 2.06766 -0.00006 -0.00006 0.00004 -0.00001 2.06765 R28 3.46109 0.00029 0.00016 0.00013 0.00030 3.46139 R29 3.59270 -0.00024 0.00033 -0.00066 -0.00033 3.59237 R30 2.33207 0.00020 0.00008 0.00006 0.00014 2.33220 R31 2.54887 -0.00040 -0.00034 0.00040 0.00006 2.54893 R32 1.91297 0.00010 -0.00015 0.00060 0.00045 1.91342 R33 2.74555 0.00030 -0.00038 0.00116 0.00078 2.74633 R34 2.58598 -0.00018 -0.00028 0.00058 0.00030 2.58628 R35 2.07038 -0.00001 0.00003 0.00000 0.00003 2.07041 R36 2.90724 0.00030 0.00052 -0.00125 -0.00073 2.90650 R37 2.91149 0.00003 -0.00034 0.00086 0.00052 2.91202 R38 2.06777 -0.00005 0.00004 -0.00021 -0.00017 2.06760 R39 2.06617 -0.00001 -0.00011 0.00027 0.00017 2.06634 R40 3.47926 0.00026 0.00027 -0.00035 -0.00008 3.47918 R41 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-1.24122 0.00016 0.00307 -0.00554 -0.00246 -1.24368 D419 0.82923 -0.00000 0.00253 -0.00552 -0.00299 0.82625 D420 2.87317 0.00003 0.00270 -0.00596 -0.00326 2.86991 D421 1.90706 -0.00019 0.00596 -0.01094 -0.00497 1.90209 D422 -2.26755 -0.00010 0.00771 -0.01426 -0.00655 -2.27410 D423 -0.23332 0.00001 0.00785 -0.01463 -0.00678 -0.24010 D424 -0.20806 -0.00009 0.00654 -0.01113 -0.00459 -0.21265 D425 1.90052 -0.00001 0.00829 -0.01446 -0.00617 1.89435 D426 -2.34844 0.00011 0.00843 -0.01483 -0.00640 -2.35484 D427 -2.22694 -0.00006 0.00661 -0.01128 -0.00467 -2.23160 D428 -0.11836 0.00002 0.00837 -0.01460 -0.00624 -0.12460 D429 1.91587 0.00014 0.00850 -0.01497 -0.00647 1.90940 D430 3.11490 -0.00029 -0.00962 0.01619 0.00658 3.12148 D431 -0.03339 0.00009 -0.00985 0.01889 0.00905 -0.02434 D432 0.97624 -0.00026 -0.01128 0.01916 0.00788 0.98412 D433 -2.17204 0.00012 -0.01151 0.02186 0.01035 -2.16170 D434 -0.99780 -0.00024 -0.01098 0.01871 0.00774 -0.99007 D435 2.13710 0.00014 -0.01121 0.02141 0.01020 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0.06845 -0.06754 Item Value Threshold Converged? Maximum Force 0.001932 0.002500 YES RMS Force 0.000303 0.001667 YES Maximum Displacement 0.329875 0.010000 NO RMS Displacement 0.035693 0.006667 NO Predicted change in Energy=-6.017894D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 19:37:35 2025, MaxMem= 4026531840 cpu: 7.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.775221 -1.641168 2.558189 2 1 0 16.437513 -2.028733 1.842092 3 6 0 14.987714 -0.476440 2.203348 4 1 0 14.773378 0.114542 3.098231 5 6 0 15.728134 0.360431 1.138970 6 1 0 15.947195 -0.305981 0.294107 7 1 0 15.048047 1.139264 0.774212 8 6 0 17.076469 0.952535 1.551733 9 1 0 17.685303 0.190137 2.039922 10 1 0 17.619234 1.282565 0.662291 11 16 0 17.074465 2.371356 2.728729 12 6 0 16.114399 3.589880 1.767039 13 1 0 15.066953 3.284732 1.697467 14 1 0 16.184173 4.539014 2.302372 15 1 0 16.542545 3.714335 0.768468 16 6 0 13.616494 -0.844280 1.592227 17 8 0 12.630016 -0.117561 1.680713 18 7 0 21.410151 10.713419 0.016345 19 1 0 21.183993 10.649107 -0.972248 20 6 0 21.173237 9.472756 0.753734 21 1 0 20.181159 9.480337 1.216864 22 6 0 21.296609 8.275239 -0.213284 23 1 0 22.308097 8.244346 -0.631272 24 1 0 21.129632 7.341418 0.331935 25 16 0 20.136848 8.314262 -1.630501 26 6 0 22.166636 9.260905 1.908755 27 8 0 21.784981 8.691634 2.935104 28 7 0 21.402328 9.425875 6.191614 29 1 0 20.439072 9.436138 5.879735 30 6 0 21.816398 8.329998 7.051650 31 1 0 22.063922 8.711882 8.048278 32 6 0 20.716103 7.259551 7.147082 33 1 0 20.546026 6.803871 6.167007 34 1 0 21.051901 6.479679 7.836058 35 16 0 19.114760 7.971161 7.711851 36 6 0 23.115605 7.665709 6.556293 37 8 0 23.970711 7.275121 7.358738 38 7 0 23.222810 7.499197 5.214711 39 1 0 22.583016 7.981403 4.579478 40 6 0 24.443860 6.950327 4.634305 41 1 0 24.829282 6.222111 5.354303 42 6 0 24.197502 6.275288 3.270921 43 1 0 23.876398 7.034369 2.555617 44 1 0 25.167557 5.911786 2.905236 45 6 0 23.192778 5.166636 3.279456 46 7 0 23.501780 3.845601 3.574600 47 1 0 24.412307 3.480350 3.810355 48 6 0 22.364246 3.106000 3.468513 49 1 0 22.314531 2.040686 3.635938 50 7 0 21.346806 3.875137 3.128902 51 6 0 21.846501 5.155109 3.009879 52 1 0 21.208282 5.986166 2.752711 53 6 0 25.450877 8.116841 4.522439 54 8 0 25.623507 8.765982 3.487064 55 26 0 19.434865 3.223426 2.869304 56 6 0 20.365030 0.016511 3.656254 57 6 0 20.057448 2.582446 -0.423948 58 6 0 18.517586 6.442095 2.073985 59 6 0 18.848959 3.862199 6.161539 60 7 0 20.090391 1.622668 1.823049 61 6 0 20.335359 0.362825 2.303873 62 6 0 20.582729 -0.580771 1.211374 63 6 0 20.549680 0.159245 0.060358 64 6 0 20.240056 1.529423 0.459923 65 6 0 20.735913 -0.333606 -1.346116 66 6 0 20.687267 -2.072758 1.372902 67 6 0 19.302032 -2.739941 1.555142 68 6 0 18.419342 -2.778872 0.278415 69 8 0 18.987600 -2.955254 -0.822227 70 8 0 17.157499 -2.668498 0.462519 71 7 0 19.297896 4.315230 1.147419 72 6 0 19.624924 3.876335 -0.108988 73 6 0 19.446081 4.929009 -1.083952 74 6 0 18.997638 6.032249 -0.384678 75 6 0 18.919308 5.625805 1.013635 76 6 0 19.711779 4.788697 -2.556230 77 6 0 18.643837 7.391328 -0.900486 78 6 0 17.558622 7.409777 -1.986197 79 7 0 18.750900 4.831348 3.917148 80 6 0 18.448890 6.076040 3.418586 81 6 0 18.078725 6.979640 4.487456 82 6 0 18.153908 6.248552 5.653837 83 6 0 18.590655 4.910031 5.271358 84 6 0 17.739475 8.430003 4.290619 85 6 0 17.895990 6.677137 7.066208 86 6 0 16.490065 7.239389 7.324890 87 7 0 19.589158 2.153685 4.571586 88 6 0 19.321019 2.596771 5.839381 89 6 0 19.615602 1.558566 6.820707 90 6 0 20.070159 0.472481 6.124601 91 6 0 20.031018 0.864102 4.710886 92 6 0 19.424502 1.710407 8.300804 93 6 0 20.530040 -0.857144 6.649798 94 6 0 19.582473 -2.052939 6.369964 95 6 0 20.117065 -3.083487 5.306976 96 8 0 19.358617 -4.057846 5.102096 97 8 0 21.235907 -2.823766 4.774679 98 1 0 19.994370 2.558520 8.707403 99 1 0 18.369847 1.880896 8.559152 100 1 0 19.747191 0.810152 8.832156 101 1 0 18.474781 8.918175 3.637340 102 1 0 16.753763 8.566988 3.822191 103 1 0 17.734135 8.973832 5.239116 104 1 0 20.565947 4.128817 -2.744065 105 1 0 18.853340 4.355488 -3.090138 106 1 0 19.939126 5.755270 -3.015583 107 1 0 20.375121 -1.365473 -1.421184 108 1 0 20.170583 0.270012 -2.065868 109 1 0 21.793051 -0.295594 -1.655812 110 1 0 19.398991 -2.614411 7.295793 111 1 0 18.597057 -1.705650 6.037020 112 1 0 16.287454 8.129067 6.722346 113 1 0 15.748658 6.476808 7.062489 114 1 0 16.358032 7.500353 8.381995 115 1 0 17.861529 6.846417 -2.873003 116 1 0 16.651404 6.943221 -1.587483 117 1 0 17.317515 8.435338 -2.291602 118 1 0 19.468962 -3.773265 1.887528 119 1 0 18.763245 -2.258566 2.377026 120 1 0 21.483586 -1.132475 6.179784 121 1 0 20.709347 -0.755815 7.728558 122 1 0 21.155560 -2.508851 0.484979 123 1 0 21.295829 -2.325763 2.249394 124 1 0 18.676159 4.046917 7.216574 125 1 0 18.233738 7.463772 1.842798 126 1 0 20.233911 2.369020 -1.472765 127 1 0 20.670863 -0.997715 3.917042 128 1 0 18.030141 5.820413 7.728912 129 1 0 18.301024 8.020912 -0.076180 130 6 0 15.436730 -2.393010 3.648835 131 8 0 14.541047 -2.063594 4.431317 132 6 0 16.246603 -3.669974 3.812406 133 1 0 15.614790 -4.416240 4.303642 134 1 0 16.591193 -4.046898 2.843481 135 1 0 17.144585 -3.529218 4.430888 136 7 0 13.637214 -1.977787 0.838160 137 1 0 14.475471 -2.539763 0.777272 138 1 0 12.793312 -2.270087 0.370794 139 6 0 21.189859 11.930622 0.616239 140 8 0 21.054122 12.057160 1.826111 141 6 0 21.110382 13.118449 -0.333344 142 1 0 21.619096 13.970527 0.124152 143 1 0 21.544766 12.916753 -1.317401 144 1 0 20.057796 13.395435 -0.467349 145 7 0 23.444821 9.620548 1.671563 146 1 0 24.183925 9.406382 2.346192 147 1 0 23.669216 10.139950 0.835811 148 6 0 22.173042 10.550186 6.069169 149 8 0 23.308186 10.602370 6.538951 150 6 0 21.541424 11.682415 5.278478 151 1 0 21.338558 11.378867 4.245093 152 1 0 20.585592 11.983992 5.725116 153 1 0 22.226632 12.530234 5.272320 154 7 0 26.110322 8.377633 5.682019 155 1 0 25.691055 8.009441 6.536769 156 1 0 26.548875 9.288936 5.741319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334806 0.0149121 0.0134236 Leave Link 202 at Tue Apr 1 19:37:35 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18755.0047574534 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 19:37:36 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75173 LenP2D= 218474. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1285 1291 1301 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 19:37:39 2025, MaxMem= 4026531840 cpu: 60.3 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 19:37:39 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001904 -0.000919 -0.004121 Rot= 1.000000 0.000134 0.000078 0.000056 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98831967216 Leave Link 401 at Tue Apr 1 19:37:49 2025, MaxMem= 4026531840 cpu: 185.4 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87115639721 DIIS: error= 2.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87115639721 IErMin= 1 ErrMin= 2.27D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-03 BMatP= 5.61D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.818 Goal= None Shift= 0.000 GapD= 0.818 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.17D-05 MaxDP=1.27D-02 OVMax= 1.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.17D-05 CP: 1.00D+00 E= -5072.88096848391 Delta-E= -0.009812086701 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88096848391 IErMin= 2 ErrMin= 3.91D-04 ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-05 BMatP= 5.61D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: -0.558D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.555D-01 0.106D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.36D-03 DE=-9.81D-03 OVMax= 4.76D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 1.07D+00 E= -5072.88096055695 Delta-E= 0.000007926956 Rises=F Damp=F DIIS: error= 4.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88096848391 IErMin= 2 ErrMin= 3.91D-04 ErrMax= 4.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 9.35D-05 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.447D-01 0.649D+00 0.395D+00 Coeff-En: 0.000D+00 0.519D+00 0.481D+00 Coeff: -0.139D-01 0.560D+00 0.454D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.27D-03 DE= 7.93D-06 OVMax= 7.12D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.58D-06 CP: 1.00D+00 1.09D+00 2.52D-01 E= -5072.88105031968 Delta-E= -0.000089762729 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88105031968 IErMin= 4 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-05 BMatP= 9.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.210D-01 0.259D+00 0.355D+00 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.344D+00 0.656D+00 Coeff: -0.210D-01 0.258D+00 0.355D+00 0.408D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=7.46D-04 DE=-8.98D-05 OVMax= 4.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 1.09D+00 5.38D-01 3.98D-01 E= -5072.88110971893 Delta-E= -0.000059399248 Rises=F Damp=F DIIS: error= 8.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88110971893 IErMin= 5 ErrMin= 8.40D-05 ErrMax= 8.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 6.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.121D+00 0.228D+00 0.321D+00 0.341D+00 Coeff: -0.108D-01 0.121D+00 0.228D+00 0.321D+00 0.341D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.12D-04 DE=-5.94D-05 OVMax= 1.20D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.09D+00 5.16D-01 5.15D-01 4.79D-01 E= -5072.88111606334 Delta-E= -0.000006344409 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88111606334 IErMin= 6 ErrMin= 6.29D-05 ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 8.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-02 0.459D-01 0.116D+00 0.185D+00 0.304D+00 0.354D+00 Coeff: -0.456D-02 0.459D-01 0.116D+00 0.185D+00 0.304D+00 0.354D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=3.46D-04 DE=-6.34D-06 OVMax= 5.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.89D-07 CP: 1.00D+00 1.09D+00 5.13D-01 5.53D-01 5.28D-01 CP: 5.42D-01 E= -5072.88111703369 Delta-E= -0.000000970347 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88111703369 IErMin= 7 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-07 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03-0.229D-02 0.238D-01 0.558D-01 0.167D+00 0.356D+00 Coeff-Com: 0.400D+00 Coeff: -0.293D-03-0.229D-02 0.238D-01 0.558D-01 0.167D+00 0.356D+00 Coeff: 0.400D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.13D-07 MaxDP=1.59D-04 DE=-9.70D-07 OVMax= 3.51D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.04D-07 CP: 1.00D+00 1.09D+00 5.28D-01 5.41D-01 6.18D-01 CP: 6.86D-01 5.79D-01 E= -5072.88111774098 Delta-E= -0.000000707292 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88111774098 IErMin= 8 ErrMin= 8.04D-06 ErrMax= 8.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-08 BMatP= 8.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-03-0.107D-01-0.744D-02 0.281D-03 0.525D-01 0.175D+00 Coeff-Com: 0.273D+00 0.517D+00 Coeff: 0.682D-03-0.107D-01-0.744D-02 0.281D-03 0.525D-01 0.175D+00 Coeff: 0.273D+00 0.517D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=8.74D-05 DE=-7.07D-07 OVMax= 1.50D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.09D+00 5.26D-01 5.52D-01 6.26D-01 CP: 7.78D-01 7.66D-01 1.03D+00 E= -5072.88111787211 Delta-E= -0.000000131131 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88111787211 IErMin= 9 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 6.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03-0.570D-02-0.106D-01-0.145D-01-0.119D-01 0.104D-01 Coeff-Com: 0.555D-01 0.292D+00 0.684D+00 Coeff: 0.468D-03-0.570D-02-0.106D-01-0.145D-01-0.119D-01 0.104D-01 Coeff: 0.555D-01 0.292D+00 0.684D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=9.31D-05 DE=-1.31D-07 OVMax= 1.50D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.09D+00 5.27D-01 5.54D-01 6.53D-01 CP: 8.40D-01 8.92D-01 1.40D+00 1.11D+00 E= -5072.88111794142 Delta-E= -0.000000069314 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88111794142 IErMin=10 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.178D-02-0.438D-02-0.124D-01-0.427D-01-0.974D-01 Coeff-Com: -0.120D+00-0.675D-01 0.583D+00 0.760D+00 Coeff: -0.151D-04 0.178D-02-0.438D-02-0.124D-01-0.427D-01-0.974D-01 Coeff: -0.120D+00-0.675D-01 0.583D+00 0.760D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=1.15D-04 DE=-6.93D-08 OVMax= 1.83D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.09D+00 5.29D-01 5.59D-01 6.74D-01 CP: 9.21D-01 1.04D+00 1.80D+00 1.83D+00 8.35D-01 E= -5072.88111799651 Delta-E= -0.000000055090 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88111799651 IErMin=11 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-09 BMatP= 8.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.497D-02 0.188D-02-0.358D-02-0.346D-01-0.101D+00 Coeff-Com: -0.148D+00-0.228D+00 0.198D+00 0.731D+00 0.580D+00 Coeff: -0.275D-03 0.497D-02 0.188D-02-0.358D-02-0.346D-01-0.101D+00 Coeff: -0.148D+00-0.228D+00 0.198D+00 0.731D+00 0.580D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=8.63D-05 DE=-5.51D-08 OVMax= 1.42D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 1.09D+00 5.30D-01 5.63D-01 6.88D-01 CP: 9.73D-01 1.15D+00 2.13D+00 2.19D+00 1.44D+00 CP: 6.71D-01 E= -5072.88111802071 Delta-E= -0.000000024196 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88111802071 IErMin=12 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 6.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-03 0.331D-02 0.306D-02 0.157D-02-0.126D-01-0.468D-01 Coeff-Com: -0.765D-01-0.153D+00-0.337D-01 0.320D+00 0.447D+00 0.549D+00 Coeff: -0.209D-03 0.331D-02 0.306D-02 0.157D-02-0.126D-01-0.468D-01 Coeff: -0.765D-01-0.153D+00-0.337D-01 0.320D+00 0.447D+00 0.549D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.55D-05 DE=-2.42D-08 OVMax= 6.10D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 1.00D+00 1.09D+00 5.30D-01 5.64D-01 6.96D-01 CP: 9.95D-01 1.19D+00 2.26D+00 2.40D+00 1.55D+00 CP: 1.01D+00 7.50D-01 E= -5072.88111802547 Delta-E= -0.000000004766 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88111802547 IErMin=13 ErrMin= 4.03D-07 ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-04 0.101D-02 0.174D-02 0.220D-02 0.295D-03-0.640D-02 Coeff-Com: -0.152D-01-0.481D-01-0.763D-01 0.319D-01 0.162D+00 0.391D+00 Coeff-Com: 0.557D+00 Coeff: -0.758D-04 0.101D-02 0.174D-02 0.220D-02 0.295D-03-0.640D-02 Coeff: -0.152D-01-0.481D-01-0.763D-01 0.319D-01 0.162D+00 0.391D+00 Coeff: 0.557D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=1.33D-05 DE=-4.77D-09 OVMax= 2.42D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.09D+00 5.30D-01 5.64D-01 6.98D-01 CP: 1.00D+00 1.21D+00 2.31D+00 2.47D+00 1.63D+00 CP: 1.05D+00 9.76D-01 7.52D-01 E= -5072.88111802710 Delta-E= -0.000000001630 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88111802710 IErMin=14 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-05-0.195D-03 0.361D-03 0.103D-02 0.328D-02 0.744D-02 Coeff-Com: 0.912D-02 0.714D-02-0.400D-01-0.597D-01-0.918D-02 0.115D+00 Coeff-Com: 0.368D+00 0.598D+00 Coeff: 0.353D-05-0.195D-03 0.361D-03 0.103D-02 0.328D-02 0.744D-02 Coeff: 0.912D-02 0.714D-02-0.400D-01-0.597D-01-0.918D-02 0.115D+00 Coeff: 0.368D+00 0.598D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=5.67D-06 DE=-1.63D-09 OVMax= 1.04D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 9.78D-09 CP: 1.00D+00 1.09D+00 5.30D-01 5.64D-01 6.98D-01 CP: 1.01D+00 1.22D+00 2.33D+00 2.49D+00 1.66D+00 CP: 1.10D+00 1.03D+00 1.00D+00 9.19D-01 E= -5072.88111802689 Delta-E= 0.000000000215 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88111802710 IErMin=15 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 8.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.300D-03-0.532D-04 0.304D-03 0.210D-02 0.592D-02 Coeff-Com: 0.847D-02 0.126D-01-0.136D-01-0.444D-01-0.329D-01 0.113D-01 Coeff-Com: 0.150D+00 0.395D+00 0.506D+00 Coeff: 0.149D-04-0.300D-03-0.532D-04 0.304D-03 0.210D-02 0.592D-02 Coeff: 0.847D-02 0.126D-01-0.136D-01-0.444D-01-0.329D-01 0.113D-01 Coeff: 0.150D+00 0.395D+00 0.506D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=2.01D-06 DE= 2.15D-10 OVMax= 3.72D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.77D-09 CP: 1.00D+00 1.09D+00 5.30D-01 5.64D-01 6.98D-01 CP: 1.01D+00 1.22D+00 2.33D+00 2.50D+00 1.67D+00 CP: 1.11D+00 1.07D+00 1.05D+00 1.18D+00 1.05D+00 E= -5072.88111802684 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88111802710 IErMin=16 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 2.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-05-0.648D-04-0.214D-03-0.357D-03-0.480D-03-0.471D-03 Coeff-Com: 0.153D-03 0.341D-02 0.126D-01 0.518D-02-0.130D-01-0.517D-01 Coeff-Com: -0.103D+00-0.871D-01 0.280D+00 0.956D+00 Coeff: 0.638D-05-0.648D-04-0.214D-03-0.357D-03-0.480D-03-0.471D-03 Coeff: 0.153D-03 0.341D-02 0.126D-01 0.518D-02-0.130D-01-0.517D-01 Coeff: -0.103D+00-0.871D-01 0.280D+00 0.956D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=3.07D-06 DE= 5.46D-11 OVMax= 6.54D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.73D-09 CP: 1.00D+00 1.09D+00 5.30D-01 5.64D-01 6.98D-01 CP: 1.01D+00 1.22D+00 2.33D+00 2.50D+00 1.67D+00 CP: 1.13D+00 1.10D+00 1.17D+00 1.45D+00 1.66D+00 CP: 1.39D+00 E= -5072.88111802743 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.88111802743 IErMin=17 ErrMin= 6.87D-08 ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 6.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-05 0.105D-03-0.131D-03-0.412D-03-0.139D-02-0.326D-02 Coeff-Com: -0.404D-02-0.368D-02 0.161D-01 0.260D-01 0.651D-02-0.442D-01 Coeff-Com: -0.153D+00-0.266D+00-0.566D-01 0.697D+00 0.786D+00 Coeff: -0.280D-05 0.105D-03-0.131D-03-0.412D-03-0.139D-02-0.326D-02 Coeff: -0.404D-02-0.368D-02 0.161D-01 0.260D-01 0.651D-02-0.442D-01 Coeff: -0.153D+00-0.266D+00-0.566D-01 0.697D+00 0.786D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=2.70D-06 DE=-5.97D-10 OVMax= 5.72D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.56D-09 CP: 1.00D+00 1.09D+00 5.30D-01 5.64D-01 6.99D-01 CP: 1.01D+00 1.22D+00 2.33D+00 2.50D+00 1.68D+00 CP: 1.14D+00 1.13D+00 1.24D+00 1.70D+00 2.11D+00 CP: 2.01D+00 1.04D+00 E= -5072.88111802751 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88111802751 IErMin=18 ErrMin= 2.41D-08 ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-13 BMatP= 3.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-05 0.750D-04-0.132D-04-0.125D-03-0.631D-03-0.162D-02 Coeff-Com: -0.228D-02-0.301D-02 0.496D-02 0.129D-01 0.733D-02-0.867D-02 Coeff-Com: -0.532D-01-0.120D+00-0.115D+00 0.101D+00 0.438D+00 0.740D+00 Coeff: -0.317D-05 0.750D-04-0.132D-04-0.125D-03-0.631D-03-0.162D-02 Coeff: -0.228D-02-0.301D-02 0.496D-02 0.129D-01 0.733D-02-0.867D-02 Coeff: -0.532D-01-0.120D+00-0.115D+00 0.101D+00 0.438D+00 0.740D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=1.13D-06 DE=-7.64D-11 OVMax= 2.42D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 7.53D-10 CP: 1.00D+00 1.09D+00 5.30D-01 5.64D-01 6.99D-01 CP: 1.01D+00 1.22D+00 2.34D+00 2.51D+00 1.68D+00 CP: 1.14D+00 1.14D+00 1.28D+00 1.80D+00 2.32D+00 CP: 2.25D+00 1.29D+00 8.95D-01 E= -5072.88111802815 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -5072.88111802815 IErMin=19 ErrMin= 1.57D-08 ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 6.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-05 0.325D-04 0.110D-04-0.186D-04-0.199D-03-0.564D-03 Coeff-Com: -0.854D-03-0.141D-02 0.759D-03 0.434D-02 0.383D-02 0.114D-02 Coeff-Com: -0.105D-01-0.359D-01-0.653D-01-0.449D-01 0.160D+00 0.477D+00 Coeff-Com: 0.512D+00 Coeff: -0.165D-05 0.325D-04 0.110D-04-0.186D-04-0.199D-03-0.564D-03 Coeff: -0.854D-03-0.141D-02 0.759D-03 0.434D-02 0.383D-02 0.114D-02 Coeff: -0.105D-01-0.359D-01-0.653D-01-0.449D-01 0.160D+00 0.477D+00 Coeff: 0.512D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.22D-10 MaxDP=2.36D-07 DE=-6.37D-10 OVMax= 5.01D-07 SCF Done: E(RB3LYP) = -5072.88111803 A.U. after 19 cycles NFock= 19 Conv=0.82D-09 -V/T= 2.0158 KE= 4.994046235079D+03 PE=-4.949353126472D+04 EE= 2.067159915416D+04 Leave Link 502 at Tue Apr 1 19:45:09 2025, MaxMem= 4026531840 cpu: 7888.2 elap: 439.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 19:45:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75173 LenP2D= 218474. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 19:45:10 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 19:45:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 19:46:28 2025, MaxMem= 4026531840 cpu: 1414.1 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.98601847D+01 1.24881879D+00-1.34046632D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001198029 0.000704291 0.000908503 2 1 -0.001300891 -0.000448445 0.001084228 3 6 -0.000213037 -0.000625049 0.000275759 4 1 -0.000150203 0.000030461 0.000016807 5 6 -0.000147335 0.000459167 0.000135197 6 1 -0.000007809 0.000389725 -0.000140756 7 1 0.000092727 -0.000006678 -0.000116295 8 6 0.000118644 -0.000268718 -0.000339318 9 1 -0.000054399 0.000059937 0.000193203 10 1 -0.000167791 -0.000048990 0.000139071 11 16 -0.000118059 -0.000054282 -0.000189680 12 6 0.000113564 -0.000047670 -0.000170347 13 1 -0.000002415 -0.000019956 0.000038225 14 1 0.000006565 0.000017176 0.000048436 15 1 -0.000014612 0.000019193 -0.000001055 16 6 0.000105621 0.002615222 -0.002371745 17 8 -0.000317862 -0.000273463 0.000839596 18 7 0.000294211 -0.000354425 -0.000137439 19 1 0.000255561 0.000100278 -0.000025884 20 6 0.000201120 0.000168458 -0.000098877 21 1 0.000115313 0.000068406 0.000054857 22 6 -0.000326274 -0.000126165 0.000294929 23 1 0.000028107 -0.000083092 -0.000042560 24 1 -0.000025472 0.000048449 0.000018172 25 16 0.000016504 0.000247179 -0.000166322 26 6 -0.000040791 0.000071266 0.000498893 27 8 0.000065714 -0.000119043 -0.000144170 28 7 -0.000086006 0.000695630 0.000489216 29 1 -0.000024166 -0.000148417 0.000051918 30 6 -0.000034719 0.000085360 0.000572621 31 1 -0.000066069 -0.000118201 0.000068232 32 6 -0.000006280 -0.000137843 -0.000285382 33 1 0.000011039 0.000006421 0.000062043 34 1 -0.000083268 -0.000015061 -0.000017868 35 16 0.000027899 0.000079246 0.000339090 36 6 0.000421262 0.000464318 -0.000167436 37 8 -0.000221649 -0.000239778 0.000077220 38 7 -0.000319698 -0.000164791 0.000014593 39 1 -0.000004338 0.000042313 -0.000070680 40 6 0.000054840 0.000185880 0.000172153 41 1 0.000018878 -0.000015727 -0.000039924 42 6 0.000083645 0.000080478 -0.000018272 43 1 -0.000006304 0.000027721 0.000015052 44 1 -0.000046179 0.000007076 -0.000021509 45 6 -0.000088194 0.000072213 -0.000081731 46 7 -0.000015123 -0.000145158 0.000087046 47 1 0.000016934 0.000036181 0.000004185 48 6 0.000061535 0.000127558 -0.000051259 49 1 -0.000008272 0.000001548 -0.000019029 50 7 -0.000020163 -0.000083777 0.000117795 51 6 0.000044159 0.000032578 -0.000034111 52 1 0.000015995 -0.000040569 -0.000013076 53 6 0.000533429 -0.000394295 -0.000233705 54 8 -0.000238547 0.000135102 0.000014839 55 26 -0.000384412 0.000080555 0.000000383 56 6 0.000116707 -0.000152340 -0.000142089 57 6 -0.000109601 0.000287181 -0.000232805 58 6 -0.000101882 -0.000023920 0.000287141 59 6 -0.000058309 0.000068776 0.000087853 60 7 0.000403635 0.000104698 0.000438261 61 6 0.000155301 0.000155377 0.000292532 62 6 0.000408680 -0.000059364 -0.000562737 63 6 -0.000204991 -0.000739985 0.000398712 64 6 -0.000179288 -0.000051304 -0.000147205 65 6 0.001155691 0.000349240 0.000169220 66 6 -0.000335620 -0.000168693 0.000072829 67 6 0.000070367 0.000222622 -0.000128034 68 6 0.001971430 0.000428632 -0.001132742 69 8 -0.000566439 -0.000087719 0.000471282 70 8 -0.001558809 0.000124341 -0.000112231 71 7 -0.000014600 -0.000097521 0.000243958 72 6 0.000113468 -0.000060194 -0.000099092 73 6 -0.000076963 -0.000053282 0.000066510 74 6 0.000069598 0.000158248 -0.000138997 75 6 0.000159491 -0.000036522 -0.000251531 76 6 0.000043659 0.000045729 0.000020682 77 6 0.000037022 -0.000200638 0.000151359 78 6 0.000016537 0.000043011 -0.000112025 79 7 0.000104092 -0.000125176 0.000227900 80 6 0.000033633 -0.000209469 -0.000453892 81 6 -0.000215334 0.000045107 0.000234774 82 6 0.000172495 0.000265828 -0.000066148 83 6 -0.000013657 -0.000049167 -0.000139986 84 6 -0.000088156 0.000061184 0.000007247 85 6 -0.000138436 -0.000093280 -0.000016508 86 6 -0.000005760 -0.000018253 -0.000069410 87 7 -0.000058423 0.000240991 -0.000023816 88 6 0.000305133 -0.000010206 -0.000072201 89 6 -0.000157147 0.000061193 0.000002439 90 6 0.000045271 0.000074878 0.000400354 91 6 -0.000396532 -0.000264473 -0.000037872 92 6 -0.000024430 -0.000041044 -0.000019511 93 6 0.000241323 0.000094929 -0.000109533 94 6 -0.000113015 -0.000109329 0.000478430 95 6 -0.000272282 0.000351216 -0.000608977 96 8 0.000090455 -0.000017267 0.000341561 97 8 0.000222885 0.000117521 -0.000057085 98 1 -0.000005059 -0.000015168 -0.000008726 99 1 -0.000006829 -0.000007778 -0.000000688 100 1 0.000021513 -0.000013243 -0.000015797 101 1 0.000075762 0.000031787 0.000011872 102 1 0.000042295 -0.000000059 -0.000031575 103 1 -0.000007734 -0.000033188 -0.000000417 104 1 0.000031251 -0.000006523 -0.000008676 105 1 0.000021801 -0.000009227 0.000016371 106 1 -0.000001845 -0.000002756 0.000025184 107 1 -0.000411026 -0.000026382 -0.000213331 108 1 -0.000415251 0.000072060 -0.000129652 109 1 -0.000419252 -0.000132123 0.000196052 110 1 -0.000131645 0.000134289 -0.000040053 111 1 -0.000061507 -0.000205380 -0.000214495 112 1 -0.000000606 -0.000006180 0.000005661 113 1 -0.000014738 0.000000908 0.000008472 114 1 0.000030161 -0.000017985 -0.000013729 115 1 -0.000006505 0.000013052 -0.000003800 116 1 -0.000058650 -0.000000075 -0.000023538 117 1 0.000026412 -0.000023051 0.000050099 118 1 -0.000189874 -0.000028713 0.000108941 119 1 -0.000113336 -0.000083090 -0.000074711 120 1 0.000060094 -0.000055670 0.000013709 121 1 0.000063406 -0.000077959 -0.000034978 122 1 0.000128567 0.000042334 -0.000046697 123 1 -0.000066077 -0.000025794 -0.000030382 124 1 0.000041553 0.000010134 0.000008153 125 1 -0.000001223 -0.000023409 0.000004272 126 1 0.000108943 -0.000081298 0.000076594 127 1 -0.000086217 0.000005573 0.000019875 128 1 0.000017540 -0.000002325 0.000038756 129 1 -0.000008754 0.000019289 -0.000054954 130 6 0.001021882 -0.000210138 0.000228302 131 8 -0.000360766 -0.000144604 0.000002539 132 6 0.000180067 -0.000327341 -0.000507151 133 1 -0.000055769 -0.000162976 0.000099467 134 1 -0.000363451 0.000044753 0.000184616 135 1 -0.000095436 0.000394598 0.000122204 136 7 -0.000162114 -0.001073283 0.001570243 137 1 0.001299736 -0.001325945 -0.001174322 138 1 -0.000147093 0.000084210 -0.000233156 139 6 -0.002495431 -0.000112918 0.000280248 140 8 0.001038415 0.000094149 0.000035007 141 6 0.000212877 0.000324645 0.000209256 142 1 0.000180963 0.000082846 -0.000110786 143 1 0.000173936 -0.000052734 -0.000024755 144 1 0.000147538 -0.000188069 -0.000037654 145 7 -0.000025658 -0.000062978 0.000214068 146 1 -0.000091116 -0.000002188 -0.000205374 147 1 0.000050673 0.000032139 0.000013675 148 6 0.001170581 -0.002492343 -0.002876645 149 8 -0.000584749 0.001165091 0.000767484 150 6 -0.001465770 -0.001094461 -0.000124369 151 1 0.000794944 0.000200215 0.000129829 152 1 0.000400744 0.000634797 0.000191388 153 1 0.000012458 0.000798063 0.000230189 154 7 0.000046936 -0.000068763 -0.000130329 155 1 -0.000095408 0.000112716 0.000112904 156 1 -0.000060316 0.000087121 0.000102857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876645 RMS 0.000419335 Leave Link 716 at Tue Apr 1 19:46:28 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003493909 RMS 0.000501277 Search for a local minimum. Step number 59 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50128D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 DE= -7.23D-05 DEPred=-6.02D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 2.4508D+00 9.0389D-01 Trust test= 1.20D+00 RLast= 3.01D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 ITU= -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00001 0.00084 0.00107 0.00230 0.00238 Eigenvalues --- 0.00259 0.00268 0.00274 0.00304 0.00319 Eigenvalues --- 0.00329 0.00348 0.00378 0.00414 0.00468 Eigenvalues --- 0.00529 0.00538 0.00579 0.00616 0.00649 Eigenvalues --- 0.00688 0.00742 0.00769 0.00772 0.00782 Eigenvalues --- 0.00812 0.00852 0.00967 0.01008 0.01014 Eigenvalues --- 0.01095 0.01159 0.01226 0.01235 0.01290 Eigenvalues --- 0.01308 0.01350 0.01385 0.01388 0.01403 Eigenvalues --- 0.01416 0.01435 0.01470 0.01479 0.01538 Eigenvalues --- 0.01544 0.01551 0.01569 0.01599 0.01613 Eigenvalues --- 0.01632 0.01678 0.01685 0.01742 0.01757 Eigenvalues --- 0.01791 0.01860 0.01868 0.01919 0.01939 Eigenvalues --- 0.01961 0.01975 0.01995 0.02001 0.02015 Eigenvalues --- 0.02037 0.02047 0.02069 0.02077 0.02110 Eigenvalues --- 0.02140 0.02150 0.02155 0.02195 0.02213 Eigenvalues --- 0.02233 0.02263 0.02280 0.02307 0.02392 Eigenvalues --- 0.02461 0.02495 0.02616 0.02641 0.02859 Eigenvalues --- 0.02906 0.03019 0.03064 0.03299 0.03401 Eigenvalues --- 0.03492 0.03542 0.03639 0.03689 0.03787 Eigenvalues --- 0.03979 0.04058 0.04198 0.04309 0.04373 Eigenvalues --- 0.04529 0.04642 0.04695 0.04753 0.04791 Eigenvalues --- 0.04822 0.04918 0.05003 0.05019 0.05069 Eigenvalues --- 0.05132 0.05141 0.05185 0.05345 0.05354 Eigenvalues --- 0.05368 0.05409 0.05448 0.05617 0.05668 Eigenvalues --- 0.05671 0.05677 0.05704 0.05750 0.05826 Eigenvalues --- 0.05954 0.06002 0.06168 0.06250 0.06461 Eigenvalues --- 0.06558 0.06641 0.06729 0.06839 0.06910 Eigenvalues --- 0.06955 0.07016 0.07030 0.07053 0.07071 Eigenvalues --- 0.07075 0.07123 0.07175 0.07180 0.07199 Eigenvalues --- 0.07229 0.07318 0.07409 0.07440 0.07505 Eigenvalues --- 0.07515 0.07712 0.07945 0.08064 0.08267 Eigenvalues --- 0.08578 0.08986 0.09055 0.09219 0.09637 Eigenvalues --- 0.09771 0.09792 0.09886 0.09915 0.10188 Eigenvalues --- 0.10341 0.10921 0.11242 0.11592 0.11667 Eigenvalues --- 0.11924 0.12252 0.12702 0.13036 0.13248 Eigenvalues --- 0.13281 0.13376 0.13500 0.13563 0.13635 Eigenvalues --- 0.13959 0.14214 0.14278 0.14605 0.15262 Eigenvalues --- 0.15445 0.15544 0.15684 0.15802 0.15855 Eigenvalues --- 0.15870 0.15889 0.15928 0.15961 0.15967 Eigenvalues --- 0.15986 0.15992 0.15995 0.15997 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16005 Eigenvalues --- 0.16006 0.16011 0.16018 0.16025 0.16036 Eigenvalues --- 0.16045 0.16056 0.16073 0.16081 0.16113 Eigenvalues --- 0.16133 0.16190 0.16266 0.16314 0.16379 Eigenvalues --- 0.16609 0.16826 0.17240 0.17467 0.17740 Eigenvalues --- 0.17876 0.17900 0.18120 0.18550 0.18907 Eigenvalues --- 0.19035 0.19297 0.19425 0.19648 0.19947 Eigenvalues --- 0.20008 0.20454 0.20566 0.20846 0.21180 Eigenvalues --- 0.21680 0.22024 0.22353 0.22540 0.22615 Eigenvalues --- 0.22702 0.22873 0.22920 0.23020 0.23207 Eigenvalues --- 0.23413 0.23524 0.23586 0.23638 0.23720 Eigenvalues --- 0.23778 0.23835 0.23954 0.24228 0.24281 Eigenvalues --- 0.24360 0.24411 0.24473 0.24677 0.24729 Eigenvalues --- 0.24803 0.24843 0.24870 0.24894 0.24920 Eigenvalues --- 0.24935 0.24939 0.24961 0.24976 0.24985 Eigenvalues --- 0.24989 0.25009 0.25020 0.25039 0.25133 Eigenvalues --- 0.25271 0.25438 0.25604 0.25891 0.26069 Eigenvalues --- 0.26485 0.26815 0.26947 0.27349 0.27421 Eigenvalues --- 0.27862 0.28169 0.28219 0.28419 0.28492 Eigenvalues --- 0.28630 0.28659 0.28717 0.28890 0.29401 Eigenvalues --- 0.29562 0.29670 0.30416 0.30532 0.30583 Eigenvalues --- 0.30849 0.31437 0.31564 0.31677 0.31818 Eigenvalues --- 0.32081 0.32362 0.32439 0.32465 0.32517 Eigenvalues --- 0.32792 0.32858 0.33202 0.33736 0.33790 Eigenvalues --- 0.33864 0.33871 0.33893 0.33913 0.33929 Eigenvalues --- 0.33952 0.33960 0.33963 0.33977 0.33978 Eigenvalues --- 0.33991 0.34016 0.34040 0.34116 0.34142 Eigenvalues --- 0.34158 0.34174 0.34175 0.34212 0.34226 Eigenvalues --- 0.34238 0.34252 0.34267 0.34284 0.34319 Eigenvalues --- 0.34334 0.34340 0.34348 0.34356 0.34365 Eigenvalues --- 0.34375 0.34377 0.34394 0.34413 0.34421 Eigenvalues --- 0.34428 0.34434 0.34443 0.34452 0.34458 Eigenvalues --- 0.34474 0.34522 0.34536 0.34538 0.34567 Eigenvalues --- 0.34608 0.34613 0.34643 0.34672 0.34720 Eigenvalues --- 0.34738 0.34809 0.34835 0.34921 0.35020 Eigenvalues --- 0.35162 0.35414 0.35585 0.35606 0.35658 Eigenvalues --- 0.35748 0.36142 0.36285 0.36368 0.36987 Eigenvalues --- 0.37396 0.37570 0.37727 0.38080 0.38675 Eigenvalues --- 0.39196 0.39636 0.39966 0.40741 0.41180 Eigenvalues --- 0.41728 0.42006 0.42203 0.43261 0.43853 Eigenvalues --- 0.44353 0.44694 0.45005 0.45211 0.45366 Eigenvalues --- 0.45465 0.45654 0.45943 0.45986 0.46045 Eigenvalues --- 0.46123 0.46384 0.46961 0.47733 0.48289 Eigenvalues --- 0.48496 0.48632 0.48739 0.49022 0.49058 Eigenvalues --- 0.49437 0.49501 0.50527 0.51302 0.51424 Eigenvalues --- 0.52100 0.52560 0.52622 0.53057 0.54233 Eigenvalues --- 0.54909 0.56276 0.58549 0.61477 0.69149 Eigenvalues --- 0.73992 0.75927 0.82508 0.83112 0.84919 Eigenvalues --- 0.88208 0.89766 0.90785 0.91053 0.91431 Eigenvalues --- 0.92085 0.93069 0.99083 1.45601 4.10396 Eigenvalues --- 25.35909 32.06115 Eigenvalue 1 is 8.30D-06 Eigenvector: D448 D451 D449 D452 D450 1 -0.32836 -0.32497 -0.31574 -0.31236 -0.30979 D453 D447 D444 D446 D445 1 -0.30640 -0.12978 -0.12534 -0.12350 -0.11952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.32476578D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.23D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7263426115D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.89D-08 Info= 0 Equed=N FErr= 1.35D-09 BErr= 6.14D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.96D-08 Info= 0 Equed=N FErr= 9.28D-10 BErr= 4.00D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.78D-08 Info= 0 Equed=N FErr= 6.88D-10 BErr= 4.95D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.90D-08 Info= 0 Equed=N FErr= 3.27D-10 BErr= 4.29D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.34D-07 Info= 0 Equed=N FErr= 2.29D-10 BErr= 4.98D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.59D-07 Info= 0 Equed=N FErr= 2.37D-10 BErr= 4.17D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.90D-07 Info= 0 Equed=N FErr= 8.66D-11 BErr= 4.24D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24363 -0.78633 0.39812 -0.85542 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09472175 RMS(Int)= 0.00759212 Iteration 2 RMS(Cart)= 0.01116694 RMS(Int)= 0.00073650 Iteration 3 RMS(Cart)= 0.00048268 RMS(Int)= 0.00058324 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00058324 ITry= 1 IFail=0 DXMaxC= 8.37D-01 DCOld= 1.00D+10 DXMaxT= 1.46D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98343 -0.00139 -0.00100 0.00017 -0.00083 1.98260 R2 2.74021 0.00076 -0.00244 -0.00078 -0.00322 2.73699 R3 2.58371 0.00024 -0.00083 -0.00068 -0.00151 2.58221 R4 2.06665 0.00006 -0.00196 -0.00005 -0.00201 2.06464 R5 2.91623 0.00080 -0.00030 -0.00011 -0.00041 2.91582 R6 2.92085 -0.00016 0.00085 -0.00088 -0.00003 2.92082 R7 2.07516 -0.00013 0.00037 0.00018 0.00055 2.07571 R8 2.07194 -0.00002 0.00118 0.00017 0.00135 2.07330 R9 2.89009 -0.00080 -0.00131 0.00010 -0.00121 2.88888 R10 2.06167 0.00001 -0.00040 -0.00002 -0.00042 2.06125 R11 2.06545 -0.00021 -0.00004 -0.00017 -0.00020 2.06524 R12 3.48365 -0.00048 -0.00145 0.00052 -0.00093 3.48272 R13 3.44914 -0.00003 0.00019 0.00002 0.00020 3.44934 R14 4.74967 -0.00039 0.01122 0.00108 0.01230 4.76197 R15 2.06586 0.00001 0.00007 0.00002 0.00009 2.06595 R16 2.06344 0.00004 -0.00002 0.00004 0.00002 2.06346 R17 2.06659 -0.00000 -0.00008 0.00001 -0.00007 2.06652 R18 2.32143 0.00015 0.00008 -0.00007 0.00001 2.32145 R19 2.57300 0.00185 -0.00112 -0.00041 -0.00153 2.57147 R20 1.92028 -0.00004 0.00070 -0.00008 0.00062 1.92090 R21 2.76386 -0.00022 -0.00062 -0.00061 -0.00123 2.76263 R22 2.59793 0.00041 -0.00121 -0.00030 -0.00151 2.59642 R23 2.06903 -0.00008 0.00013 -0.00008 0.00005 2.06907 R24 2.91802 0.00036 0.00124 0.00013 0.00137 2.91939 R25 2.90661 0.00027 0.00014 -0.00000 0.00014 2.90675 R26 2.06904 0.00004 -0.00041 0.00004 -0.00037 2.06866 R27 2.06765 -0.00003 0.00011 -0.00001 0.00011 2.06775 R28 3.46139 0.00047 0.00007 0.00000 0.00007 3.46146 R29 3.59237 -0.00035 -0.00133 -0.00060 -0.00194 3.59044 R30 2.33220 -0.00009 -0.00000 0.00014 0.00013 2.33234 R31 2.54893 -0.00008 0.00085 -0.00025 0.00061 2.54954 R32 1.91342 0.00001 0.00096 0.00030 0.00126 1.91468 R33 2.74633 0.00043 0.00187 0.00053 0.00240 2.74873 R34 2.58628 -0.00031 0.00109 0.00003 0.00112 2.58740 R35 2.07041 0.00001 -0.00000 0.00005 0.00005 2.07046 R36 2.90650 0.00032 -0.00214 -0.00045 -0.00253 2.90397 R37 2.91202 -0.00017 0.00147 0.00008 0.00149 2.91351 R38 2.06760 -0.00006 -0.00031 -0.00018 -0.00049 2.06712 R39 2.06634 -0.00003 0.00046 0.00006 0.00052 2.06685 R40 3.47918 0.00027 -0.00071 0.00017 -0.00059 3.47858 R41 3.57391 0.00008 -0.00139 -0.00000 -0.00133 3.57258 R42 2.33569 -0.00003 -0.00118 -0.00012 -0.00130 2.33440 R43 2.56269 -0.00018 0.00091 0.00012 0.00101 2.56370 R44 1.93213 0.00007 0.00016 0.00007 0.00023 1.93236 R45 2.75738 -0.00006 -0.00069 0.00002 -0.00072 2.75666 R46 2.06772 -0.00001 -0.00007 -0.00000 -0.00007 2.06765 R47 2.91238 -0.00032 -0.00036 -0.00002 -0.00043 2.91194 R48 2.91983 0.00003 -0.00001 -0.00011 -0.00012 2.91971 R49 2.06229 0.00001 0.00017 -0.00005 0.00012 2.06241 R50 2.07600 -0.00004 0.00019 -0.00003 0.00016 2.07616 R51 2.82743 -0.00012 0.00016 0.00012 0.00021 2.82764 R52 2.62374 0.00005 -0.00002 0.00022 0.00018 2.62392 R53 2.59469 -0.00017 0.00008 -0.00014 -0.00009 2.59460 R54 1.90670 0.00000 -0.00000 -0.00000 -0.00000 1.90670 R55 2.57187 0.00009 0.00012 0.00005 0.00020 2.57207 R56 2.04003 -0.00000 -0.00001 0.00001 -0.00000 2.04003 R57 2.49422 0.00008 0.00003 -0.00007 -0.00001 2.49421 R58 2.60631 -0.00023 -0.00001 0.00005 -0.00006 2.60625 R59 3.84857 -0.00001 -0.00130 0.00032 -0.00100 3.84757 R60 2.03890 -0.00004 0.00002 -0.00001 0.00001 2.03891 R61 2.33225 0.00002 0.00028 0.00006 0.00034 2.33259 R62 2.56857 0.00005 -0.00017 0.00020 0.00004 2.56861 R63 3.82023 -0.00013 0.00124 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-0.00031 -0.00535 -0.00141 -0.00677 0.98880 D335 3.11810 -0.00013 -0.00668 -0.00138 -0.00807 3.11003 D336 2.01374 -0.00184 -0.01124 -0.00193 -0.01316 2.00057 D337 -2.14230 -0.00066 -0.01039 -0.00225 -0.01265 -2.15495 D338 -0.01978 -0.00048 -0.01173 -0.00222 -0.01395 -0.03372 D339 1.12806 0.00012 -0.00065 -0.00093 -0.00157 1.12649 D340 -3.07917 0.00015 -0.00064 -0.00058 -0.00122 -3.08039 D341 -0.99247 0.00013 -0.00070 -0.00073 -0.00143 -0.99390 D342 -1.06109 -0.00008 -0.00066 -0.00023 -0.00089 -1.06198 D343 1.01486 -0.00005 -0.00065 0.00012 -0.00053 1.01433 D344 3.10156 -0.00006 -0.00072 -0.00003 -0.00075 3.10082 D345 3.08092 -0.00009 0.00063 -0.00025 0.00038 3.08131 D346 -1.12631 -0.00006 0.00064 0.00010 0.00074 -1.12557 D347 0.96039 -0.00007 0.00058 -0.00005 0.00053 0.96092 D348 0.04175 -0.00026 0.00326 0.00019 0.00344 0.04519 D349 -3.07370 -0.00007 0.00348 0.00070 0.00416 -3.06954 D350 3.11179 -0.00031 0.00105 0.00015 0.00119 3.11298 D351 -0.00366 -0.00011 0.00127 0.00066 0.00191 -0.00175 D352 -0.02790 -0.00014 -0.00327 -0.00000 -0.00328 -0.03118 D353 3.08340 -0.00009 -0.00306 0.00005 -0.00301 3.08039 D354 -3.09842 -0.00008 -0.00105 0.00009 -0.00096 -3.09938 D355 0.01288 -0.00003 -0.00084 0.00014 -0.00069 0.01219 D356 -3.12307 0.00039 -0.00101 -0.00074 -0.00174 -3.12481 D357 -0.01521 0.00020 -0.00330 -0.00249 -0.00578 -0.02099 D358 -0.00728 0.00022 -0.00123 -0.00123 -0.00243 -0.00971 D359 3.10059 0.00002 -0.00352 -0.00298 -0.00648 3.09411 D360 0.01439 -0.00022 0.00067 0.00123 0.00188 0.01627 D361 3.12697 -0.00030 -0.00495 0.00043 -0.00453 3.12244 D362 -3.09114 -0.00001 0.00310 0.00311 0.00619 -3.08494 D363 0.02145 -0.00009 -0.00252 0.00231 -0.00021 0.02124 D364 -0.80782 0.00007 0.00387 -0.00358 0.00030 -0.80753 D365 1.27793 0.00008 0.00541 -0.00316 0.00226 1.28018 D366 -2.89497 0.00010 0.00660 -0.00262 0.00399 -2.89098 D367 2.29185 -0.00018 0.00103 -0.00575 -0.00473 2.28712 D368 -1.90559 -0.00016 0.00258 -0.00534 -0.00277 -1.90836 D369 0.20470 -0.00014 0.00377 -0.00479 -0.00103 0.20367 D370 3.09346 0.00020 0.00027 -0.00086 -0.00057 3.09289 D371 -0.01759 0.00017 0.00009 -0.00091 -0.00081 -0.01840 D372 -0.02110 0.00032 0.00557 -0.00012 0.00548 -0.01563 D373 -3.13215 0.00029 0.00538 -0.00017 0.00524 -3.12691 D374 -1.13474 0.00058 0.00351 -0.00011 0.00349 -1.13126 D375 1.01446 0.00029 0.00442 0.00020 0.00467 1.01913 D376 3.11755 0.00038 0.00516 0.00025 0.00547 3.12301 D377 1.97322 0.00047 -0.00304 -0.00103 -0.00398 1.96924 D378 -2.16076 0.00017 -0.00213 -0.00072 -0.00280 -2.16356 D379 -0.05768 0.00027 -0.00138 -0.00067 -0.00200 -0.05967 D380 1.16058 -0.00047 0.00074 0.00025 0.00098 1.16155 D381 -3.03880 -0.00045 0.00024 0.00036 0.00060 -3.03819 D382 -0.95708 -0.00046 0.00040 0.00027 0.00066 -0.95641 D383 -1.05816 0.00041 0.00108 0.00025 0.00132 -1.05684 D384 1.02565 0.00043 0.00059 0.00037 0.00094 1.02660 D385 3.10737 0.00042 0.00074 0.00027 0.00100 3.10838 D386 3.10517 0.00004 0.00046 0.00019 0.00066 3.10583 D387 -1.09420 0.00005 -0.00003 0.00031 0.00029 -1.09391 D388 0.98752 0.00004 0.00012 0.00021 0.00035 0.98786 D389 0.04001 -0.00002 -0.00171 0.00033 -0.00137 0.03863 D390 -3.08904 -0.00001 -0.00009 -0.00012 -0.00021 -3.08925 D391 3.13986 0.00005 -0.00103 0.00075 -0.00028 3.13958 D392 0.01081 0.00007 0.00058 0.00030 0.00088 0.01170 D393 -0.08986 -0.00014 -0.00477 0.00149 -0.00328 -0.09314 D394 3.08128 -0.00000 0.00022 -0.00074 -0.00052 3.08076 D395 3.09407 -0.00024 -0.00547 0.00106 -0.00440 3.08967 D396 -0.01798 -0.00010 -0.00047 -0.00117 -0.00164 -0.01962 D397 -3.12854 0.00001 0.00110 0.00028 0.00138 -3.12716 D398 0.02066 0.00001 0.00056 0.00013 0.00069 0.02135 D399 0.00066 -0.00001 -0.00049 0.00073 0.00024 0.00090 D400 -3.13332 -0.00000 -0.00103 0.00057 -0.00045 -3.13377 D401 -0.01107 -0.00005 0.00018 -0.00136 -0.00118 -0.01225 D402 3.12523 -0.00001 -0.00270 -0.00178 -0.00448 3.12075 D403 3.12249 -0.00006 0.00074 -0.00120 -0.00045 3.12204 D404 -0.02440 -0.00001 -0.00214 -0.00162 -0.00375 -0.02815 D405 -1.00582 -0.00001 -0.00219 0.00037 -0.00182 -1.00764 D406 1.08828 0.00001 -0.00247 0.00050 -0.00197 1.08631 D407 -3.10672 0.00001 -0.00255 0.00039 -0.00216 -3.10888 D408 2.14510 -0.00000 -0.00284 0.00018 -0.00266 2.14244 D409 -2.04398 0.00001 -0.00313 0.00031 -0.00282 -2.04680 D410 0.04421 0.00001 -0.00321 0.00020 -0.00301 0.04120 D411 -3.09372 0.00023 0.00512 -0.00058 0.00454 -3.08918 D412 0.01863 0.00009 0.00017 0.00164 0.00180 0.02043 D413 0.05294 0.00018 0.00789 -0.00017 0.00773 0.06068 D414 -3.11789 0.00005 0.00294 0.00204 0.00500 -3.11289 D415 1.90418 0.00011 -0.00758 0.00056 -0.00703 1.89715 D416 -2.30908 -0.00007 -0.00694 0.00024 -0.00670 -2.31577 D417 -0.26541 0.00001 -0.00767 0.00020 -0.00747 -0.27288 D418 -1.24368 0.00017 -0.01100 0.00005 -0.01095 -1.25463 D419 0.82625 -0.00001 -0.01036 -0.00026 -0.01062 0.81562 D420 2.86991 0.00006 -0.01109 -0.00030 -0.01139 2.85852 D421 1.90209 -0.00030 -0.01989 0.00161 -0.01829 1.88380 D422 -2.27410 -0.00016 -0.02591 0.00210 -0.02380 -2.29790 D423 -0.24010 -0.00001 -0.02644 0.00273 -0.02371 -0.26381 D424 -0.21265 -0.00016 -0.02082 0.00187 -0.01895 -0.23160 D425 1.89435 -0.00002 -0.02683 0.00237 -0.02447 1.86989 D426 -2.35484 0.00013 -0.02736 0.00299 -0.02437 -2.37921 D427 -2.23160 -0.00014 -0.02107 0.00197 -0.01910 -2.25071 D428 -0.12460 -0.00001 -0.02708 0.00246 -0.02462 -0.14922 D429 1.90940 0.00015 -0.02762 0.00309 -0.02453 1.88487 D430 3.12148 -0.00025 0.03098 -0.01089 0.02009 3.14157 D431 -0.02434 -0.00003 0.03452 -0.00973 0.02479 0.00045 D432 0.98412 -0.00020 0.03634 -0.01139 0.02494 1.00906 D433 -2.16170 0.00001 0.03988 -0.01024 0.02964 -2.13206 D434 -0.99007 -0.00019 0.03550 -0.01088 0.02462 -0.96544 D435 2.14730 0.00003 0.03904 -0.00973 0.02932 2.17662 D436 -2.61294 -0.00004 -0.06595 0.00418 -0.06177 -2.67471 D437 -0.49940 -0.00003 -0.06795 0.00429 -0.06364 -0.56304 D438 1.58856 0.00002 -0.07295 0.00534 -0.06761 1.52095 D439 0.52182 -0.00015 -0.05178 0.00110 -0.05069 0.47113 D440 2.63536 -0.00014 -0.05378 0.00121 -0.05256 2.58280 D441 -1.55986 -0.00009 -0.05878 0.00226 -0.05653 -1.61640 D442 -2.45261 0.00046 0.08962 0.02267 0.11230 -2.34030 D443 -0.31949 0.00033 0.09244 0.02304 0.11549 -0.20400 D444 1.79001 0.00026 0.09870 0.02353 0.12223 1.91224 D445 0.69996 -0.00029 0.10683 0.00320 0.11003 0.80999 D446 2.83307 -0.00043 0.10966 0.00356 0.11322 2.94629 D447 -1.34060 -0.00050 0.11592 0.00406 0.11996 -1.22065 D448 -1.07579 -0.00094 0.27091 0.02301 0.29399 -0.78180 D449 1.00711 -0.00021 0.25885 0.01972 0.27860 1.28571 D450 3.11155 -0.00071 0.25198 0.02137 0.27333 -2.89830 D451 2.02830 -0.00002 0.25778 0.02591 0.28370 2.31200 D452 -2.17198 0.00071 0.24572 0.02261 0.26831 -1.90367 D453 -0.06754 0.00021 0.23884 0.02426 0.26304 0.19550 Item Value Threshold Converged? Maximum Force 0.003494 0.002500 NO RMS Force 0.000501 0.001667 YES Maximum Displacement 0.837035 0.010000 NO RMS Displacement 0.098052 0.006667 NO Predicted change in Energy=-3.999578D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 19:46:29 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.782419 -1.588625 2.579296 2 1 0 16.445865 -2.005295 1.881491 3 6 0 14.963316 -0.479698 2.135361 4 1 0 14.639162 0.113577 2.993638 5 6 0 15.736733 0.371323 1.106581 6 1 0 15.985501 -0.289811 0.265425 7 1 0 15.063292 1.146713 0.720618 8 6 0 17.071688 0.968629 1.551709 9 1 0 17.673765 0.204553 2.045124 10 1 0 17.626931 1.306741 0.673204 11 16 0 17.055600 2.381693 2.734735 12 6 0 16.104948 3.604484 1.768912 13 1 0 15.058902 3.298312 1.683783 14 1 0 16.166258 4.551074 2.309774 15 1 0 16.545061 3.735022 0.776381 16 6 0 13.682432 -0.949883 1.409248 17 8 0 12.619566 -0.335098 1.447453 18 7 0 21.273660 10.693820 0.063018 19 1 0 21.031743 10.640082 -0.922809 20 6 0 21.100182 9.429043 0.775375 21 1 0 20.109599 9.376281 1.238821 22 6 0 21.285614 8.257697 -0.214676 23 1 0 22.301864 8.277438 -0.621113 24 1 0 21.149816 7.306491 0.308826 25 16 0 20.147388 8.278850 -1.649671 26 6 0 22.104439 9.250769 1.926768 27 8 0 21.744552 8.685795 2.963389 28 7 0 21.516680 9.470356 6.267794 29 1 0 20.551381 9.552786 5.971162 30 6 0 21.876906 8.310497 7.068245 31 1 0 22.124999 8.622611 8.088766 32 6 0 20.738550 7.278362 7.086498 33 1 0 20.571960 6.879839 6.081521 34 1 0 21.031833 6.451895 7.740093 35 16 0 19.152345 8.017616 7.657424 36 6 0 23.159840 7.632095 6.547776 37 8 0 24.023785 7.222741 7.330092 38 7 0 23.242308 7.478121 5.202415 39 1 0 22.595894 7.971847 4.582725 40 6 0 24.455320 6.938722 4.597741 41 1 0 24.854910 6.206111 5.305396 42 6 0 24.192272 6.274158 3.232589 43 1 0 23.862439 7.038117 2.526408 44 1 0 25.158058 5.913800 2.852523 45 6 0 23.188396 5.164644 3.246685 46 7 0 23.500445 3.842988 3.536236 47 1 0 24.412814 3.477832 3.764906 48 6 0 22.361681 3.103583 3.441158 49 1 0 22.313421 2.038060 3.607676 50 7 0 21.341058 3.873230 3.112452 51 6 0 21.839580 5.153336 2.990347 52 1 0 21.198646 5.984929 2.741787 53 6 0 25.451746 8.114076 4.484443 54 8 0 25.601072 8.778642 3.455035 55 26 0 19.426905 3.223833 2.867943 56 6 0 20.347735 0.020633 3.679594 57 6 0 20.048616 2.553987 -0.421359 58 6 0 18.515180 6.436171 2.046227 59 6 0 18.850447 3.892965 6.155799 60 7 0 20.075536 1.611922 1.833195 61 6 0 20.315586 0.354683 2.323992 62 6 0 20.561159 -0.597950 1.238814 63 6 0 20.532397 0.134469 0.082417 64 6 0 20.228703 1.507824 0.471285 65 6 0 20.717615 -0.370851 -1.319765 66 6 0 20.671580 -2.088032 1.412902 67 6 0 19.291936 -2.763879 1.603792 68 6 0 18.406825 -2.824361 0.329925 69 8 0 18.971759 -2.997807 -0.771964 70 8 0 17.142668 -2.733133 0.519656 71 7 0 19.289365 4.299800 1.136168 72 6 0 19.616852 3.850709 -0.116757 73 6 0 19.439651 4.896196 -1.099874 74 6 0 18.991677 6.004972 -0.408975 75 6 0 18.911902 5.609559 0.992011 76 6 0 19.706540 4.746639 -2.571013 77 6 0 18.644846 7.362351 -0.933908 78 6 0 17.571410 7.378302 -2.031394 79 7 0 18.749617 4.842042 3.903518 80 6 0 18.450940 6.083108 3.394403 81 6 0 18.090436 6.999053 4.456037 82 6 0 18.164993 6.278469 5.628560 83 6 0 18.594231 4.934067 5.257610 84 6 0 17.764797 8.450640 4.247811 85 6 0 17.919380 6.725526 7.037429 86 6 0 16.518837 7.299572 7.299320 87 7 0 19.583375 2.169053 4.578729 88 6 0 19.318700 2.623383 5.842940 89 6 0 19.613756 1.593151 6.832472 90 6 0 20.065454 0.500324 6.144833 91 6 0 20.022530 0.879296 4.727882 92 6 0 19.426393 1.758756 8.311588 93 6 0 20.528702 -0.822494 6.684994 94 6 0 19.578472 -2.022388 6.434903 95 6 0 20.088463 -3.057056 5.363795 96 8 0 19.316735 -4.022190 5.167440 97 8 0 21.206196 -2.811544 4.821518 98 1 0 20.000257 2.608288 8.709573 99 1 0 18.372889 1.935594 8.570370 100 1 0 19.746465 0.862045 8.850425 101 1 0 18.504298 8.925094 3.589724 102 1 0 16.778930 8.593396 3.781299 103 1 0 17.769619 9.002586 5.191322 104 1 0 20.548384 4.070272 -2.755013 105 1 0 18.841406 4.329149 -3.106691 106 1 0 19.953659 5.707725 -3.032113 107 1 0 20.335984 -1.395024 -1.393446 108 1 0 20.166653 0.239939 -2.045483 109 1 0 21.776385 -0.353773 -1.624484 110 1 0 19.426172 -2.581828 7.367948 111 1 0 18.581911 -1.681124 6.130560 112 1 0 16.317057 8.182487 6.686644 113 1 0 15.771026 6.538161 7.052156 114 1 0 16.396230 7.574857 8.353934 115 1 0 17.883208 6.812186 -2.913277 116 1 0 16.659537 6.913881 -1.640930 117 1 0 17.334385 8.403098 -2.342626 118 1 0 19.466528 -3.792329 1.947338 119 1 0 18.751895 -2.278610 2.422478 120 1 0 21.476835 -1.106429 6.209188 121 1 0 20.719570 -0.703088 7.759935 122 1 0 21.143646 -2.528964 0.529306 123 1 0 21.281891 -2.329675 2.291382 124 1 0 18.679386 4.086652 7.209553 125 1 0 18.232260 7.456259 1.806974 126 1 0 20.225810 2.331577 -1.468358 127 1 0 20.650325 -0.992423 3.948886 128 1 0 18.053644 5.876114 7.709765 129 1 0 18.292686 7.994471 -0.115529 130 6 0 15.356138 -2.361529 3.622405 131 8 0 14.394673 -2.051993 4.331487 132 6 0 16.167340 -3.630400 3.840511 133 1 0 15.519739 -4.370948 4.318584 134 1 0 16.549712 -4.019228 2.890349 135 1 0 17.043443 -3.478275 4.486386 136 7 0 13.883266 -2.035694 0.614036 137 1 0 14.795725 -2.464060 0.537744 138 1 0 13.134454 -2.342745 0.014028 139 6 0 21.011970 11.884692 0.696361 140 8 0 20.884415 11.974497 1.910752 141 6 0 20.877423 13.095829 -0.216588 142 1 0 21.454421 13.922203 0.207048 143 1 0 21.203116 12.911645 -1.244651 144 1 0 19.826456 13.407999 -0.230330 145 7 0 23.373688 9.631851 1.673771 146 1 0 24.124667 9.429545 2.339089 147 1 0 23.581642 10.145527 0.830199 148 6 0 22.355050 10.549472 6.182163 149 8 0 23.501297 10.503556 6.625303 150 6 0 21.776894 11.749819 5.452970 151 1 0 21.268284 11.452198 4.527959 152 1 0 21.028532 12.244652 6.086926 153 1 0 22.582527 12.444573 5.222231 154 7 0 26.133351 8.361215 5.634182 155 1 0 25.732650 7.978787 6.491302 156 1 0 26.559012 9.278224 5.700568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335265 0.0149261 0.0133914 Leave Link 202 at Tue Apr 1 19:46:29 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18757.1060308172 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 19:46:29 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75169 LenP2D= 218487. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1324 1311 1311 1317 1324 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 19:46:32 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 19:46:33 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.002698 -0.002603 -0.029702 Rot= 1.000000 0.000318 0.000405 0.000148 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98558530538 Leave Link 401 at Tue Apr 1 19:46:43 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.80654986882 DIIS: error= 8.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.80654986882 IErMin= 1 ErrMin= 8.07D-03 ErrMax= 8.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-02 BMatP= 4.23D-02 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.813 Goal= None Shift= 0.000 GapD= 0.813 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.43D-04 MaxDP=3.28D-02 OVMax= 3.54D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.43D-04 CP: 9.99D-01 E= -5072.87981005829 Delta-E= -0.073260189474 Rises=F Damp=F DIIS: error= 8.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.87981005829 IErMin= 2 ErrMin= 8.56D-04 ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-04 BMatP= 4.23D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 Coeff-Com: -0.570D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.84D-05 MaxDP=6.34D-03 DE=-7.33D-02 OVMax= 9.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.50D-05 CP: 9.99D-01 1.07D+00 E= -5072.87975350950 Delta-E= 0.000056548794 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.87981005829 IErMin= 2 ErrMin= 8.56D-04 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 6.87D-04 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.457D-01 0.651D+00 0.395D+00 Coeff-En: 0.000D+00 0.519D+00 0.481D+00 Coeff: -0.108D-01 0.550D+00 0.460D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=6.55D-03 DE= 5.65D-05 OVMax= 1.52D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 9.99D-01 1.09D+00 2.53D-01 E= -5072.88041468930 Delta-E= -0.000661179802 Rises=F Damp=F DIIS: error= 6.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88041468930 IErMin= 4 ErrMin= 6.22D-04 ErrMax= 6.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-04 BMatP= 6.87D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: -0.228D-01 0.286D+00 0.354D+00 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.325D+00 0.675D+00 Coeff: -0.227D-01 0.285D+00 0.353D+00 0.385D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=2.48D-03 DE=-6.61D-04 OVMax= 1.01D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 9.26D-06 CP: 9.99D-01 1.09D+00 5.28D-01 3.98D-01 E= -5072.88077897389 Delta-E= -0.000364284595 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88077897389 IErMin= 5 ErrMin= 3.53D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-05 BMatP= 4.56D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: -0.119D-01 0.137D+00 0.239D+00 0.332D+00 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.135D+00 0.865D+00 Coeff: -0.118D-01 0.137D+00 0.238D+00 0.331D+00 0.306D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.61D-03 DE=-3.64D-04 OVMax= 3.33D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 9.99D-01 1.09D+00 5.16D-01 4.92D-01 4.43D-01 E= -5072.88083289136 Delta-E= -0.000053917462 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88083289136 IErMin= 6 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 9.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.447D-02 0.453D-01 0.118D+00 0.195D+00 0.284D+00 0.362D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.194D+00 0.806D+00 Coeff: -0.447D-02 0.452D-01 0.118D+00 0.194D+00 0.284D+00 0.363D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=8.15D-04 DE=-5.39D-05 OVMax= 1.64D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 9.99D-01 1.09D+00 5.05D-01 5.48D-01 4.90D-01 CP: 4.96D-01 E= -5072.88084437567 Delta-E= -0.000011484313 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88084437567 IErMin= 7 ErrMin= 4.71D-05 ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-03 0.216D-02 0.356D-01 0.744D-01 0.155D+00 0.301D+00 Coeff-Com: 0.432D+00 Coeff: -0.682D-03 0.216D-02 0.356D-01 0.744D-01 0.155D+00 0.301D+00 Coeff: 0.432D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.39D-04 DE=-1.15D-05 OVMax= 1.07D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 9.99D-01 1.09D+00 5.20D-01 5.33D-01 5.72D-01 CP: 6.39D-01 5.79D-01 E= -5072.88084782925 Delta-E= -0.000003453581 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88084782925 IErMin= 8 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-03-0.928D-02-0.277D-02 0.682D-02 0.431D-01 0.131D+00 Coeff-Com: 0.312D+00 0.518D+00 Coeff: 0.553D-03-0.928D-02-0.277D-02 0.682D-02 0.431D-01 0.131D+00 Coeff: 0.312D+00 0.518D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=2.34D-04 DE=-3.45D-06 OVMax= 4.51D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.92D-07 CP: 9.99D-01 1.09D+00 5.19D-01 5.46D-01 5.73D-01 CP: 6.88D-01 8.24D-01 1.01D+00 E= -5072.88084877957 Delta-E= -0.000000950320 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88084877957 IErMin= 9 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.543D-02-0.100D-01-0.143D-01-0.141D-01-0.129D-02 Coeff-Com: 0.606D-01 0.267D+00 0.717D+00 Coeff: 0.452D-03-0.543D-02-0.100D-01-0.143D-01-0.141D-01-0.129D-02 Coeff: 0.606D-01 0.267D+00 0.717D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=2.58D-04 DE=-9.50D-07 OVMax= 4.64D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.31D-07 CP: 9.99D-01 1.09D+00 5.20D-01 5.49D-01 5.95D-01 CP: 7.41D-01 9.42D-01 1.39D+00 1.21D+00 E= -5072.88084922357 Delta-E= -0.000000443997 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88084922357 IErMin=10 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-08 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-05 0.175D-02-0.579D-02-0.150D-01-0.378D-01-0.829D-01 Coeff-Com: -0.150D+00-0.124D+00 0.537D+00 0.877D+00 Coeff: -0.222D-05 0.175D-02-0.579D-02-0.150D-01-0.378D-01-0.829D-01 Coeff: -0.150D+00-0.124D+00 0.537D+00 0.877D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=3.30D-04 DE=-4.44D-07 OVMax= 5.93D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 9.99D-01 1.09D+00 5.21D-01 5.54D-01 6.14D-01 CP: 8.07D-01 1.11D+00 1.81D+00 1.96D+00 9.76D-01 E= -5072.88084956768 Delta-E= -0.000000344109 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88084956768 IErMin=11 ErrMin= 5.35D-06 ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 4.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-03 0.411D-02-0.414D-03-0.657D-02-0.270D-01-0.740D-01 Coeff-Com: -0.163D+00-0.234D+00 0.159D+00 0.784D+00 0.558D+00 Coeff: -0.209D-03 0.411D-02-0.414D-03-0.657D-02-0.270D-01-0.740D-01 Coeff: -0.163D+00-0.234D+00 0.159D+00 0.784D+00 0.558D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=2.00D-04 DE=-3.44D-07 OVMax= 3.52D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 9.99D-01 1.09D+00 5.22D-01 5.58D-01 6.27D-01 CP: 8.41D-01 1.22D+00 2.10D+00 2.30D+00 1.57D+00 CP: 6.30D-01 E= -5072.88084968712 Delta-E= -0.000000119449 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88084968712 IErMin=12 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 3.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.273D-02 0.145D-02-0.616D-03-0.999D-02-0.338D-01 Coeff-Com: -0.839D-01-0.146D+00-0.309D-01 0.362D+00 0.434D+00 0.506D+00 Coeff: -0.163D-03 0.273D-02 0.145D-02-0.616D-03-0.999D-02-0.338D-01 Coeff: -0.839D-01-0.146D+00-0.309D-01 0.362D+00 0.434D+00 0.506D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=6.86D-05 DE=-1.19D-07 OVMax= 1.15D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 8.54D-08 CP: 9.99D-01 1.09D+00 5.22D-01 5.59D-01 6.31D-01 CP: 8.54D-01 1.25D+00 2.20D+00 2.46D+00 1.65D+00 CP: 9.51D-01 6.60D-01 E= -5072.88084970965 Delta-E= -0.000000022526 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88084970965 IErMin=13 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 9.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-04 0.960D-03 0.126D-02 0.140D-02-0.204D-03-0.562D-02 Coeff-Com: -0.198D-01-0.475D-01-0.665D-01 0.605D-01 0.177D+00 0.387D+00 Coeff-Com: 0.511D+00 Coeff: -0.677D-04 0.960D-03 0.126D-02 0.140D-02-0.204D-03-0.562D-02 Coeff: -0.198D-01-0.475D-01-0.665D-01 0.605D-01 0.177D+00 0.387D+00 Coeff: 0.511D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=2.62D-05 DE=-2.25D-08 OVMax= 4.63D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 9.99D-01 1.09D+00 5.22D-01 5.59D-01 6.32D-01 CP: 8.59D-01 1.26D+00 2.23D+00 2.52D+00 1.72D+00 CP: 9.72D-01 9.17D-01 7.36D-01 E= -5072.88084971413 Delta-E= -0.000000004475 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88084971413 IErMin=14 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-05-0.715D-04 0.449D-03 0.105D-02 0.227D-02 0.456D-02 Coeff-Com: 0.762D-02 0.494D-02-0.348D-01-0.497D-01 0.684D-02 0.125D+00 Coeff-Com: 0.335D+00 0.596D+00 Coeff: -0.300D-05-0.715D-04 0.449D-03 0.105D-02 0.227D-02 0.456D-02 Coeff: 0.762D-02 0.494D-02-0.348D-01-0.497D-01 0.684D-02 0.125D+00 Coeff: 0.335D+00 0.596D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.30D-05 DE=-4.47D-09 OVMax= 2.24D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 9.99D-01 1.09D+00 5.22D-01 5.59D-01 6.33D-01 CP: 8.60D-01 1.27D+00 2.24D+00 2.54D+00 1.75D+00 CP: 1.02D+00 9.66D-01 1.01D+00 9.41D-01 E= -5072.88084971554 Delta-E= -0.000000001419 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88084971554 IErMin=15 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.285D-03 0.132D-04 0.396D-03 0.167D-02 0.456D-02 Coeff-Com: 0.101D-01 0.150D-01-0.806D-02-0.495D-01-0.389D-01-0.675D-02 Coeff-Com: 0.110D+00 0.423D+00 0.539D+00 Coeff: 0.141D-04-0.285D-03 0.132D-04 0.396D-03 0.167D-02 0.456D-02 Coeff: 0.101D-01 0.150D-01-0.806D-02-0.495D-01-0.389D-01-0.675D-02 Coeff: 0.110D+00 0.423D+00 0.539D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=6.89D-06 DE=-1.42D-09 OVMax= 1.20D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 9.99D-01 1.09D+00 5.22D-01 5.59D-01 6.33D-01 CP: 8.61D-01 1.27D+00 2.25D+00 2.55D+00 1.76D+00 CP: 1.04D+00 1.03D+00 1.08D+00 1.29D+00 1.06D+00 E= -5072.88084971531 Delta-E= 0.000000000233 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.88084971554 IErMin=16 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-05-0.115D-03-0.196D-03-0.266D-03-0.116D-03 0.344D-03 Coeff-Com: 0.201D-02 0.581D-02 0.114D-01-0.410D-02-0.234D-01-0.607D-01 Coeff-Com: -0.937D-01-0.497D-01 0.283D+00 0.930D+00 Coeff: 0.864D-05-0.115D-03-0.196D-03-0.266D-03-0.116D-03 0.344D-03 Coeff: 0.201D-02 0.581D-02 0.114D-01-0.410D-02-0.234D-01-0.607D-01 Coeff: -0.937D-01-0.497D-01 0.283D+00 0.930D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=7.67D-06 DE= 2.33D-10 OVMax= 1.45D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 9.99D-01 1.09D+00 5.22D-01 5.59D-01 6.33D-01 CP: 8.61D-01 1.27D+00 2.25D+00 2.56D+00 1.77D+00 CP: 1.06D+00 1.08D+00 1.22D+00 1.60D+00 1.66D+00 CP: 1.35D+00 E= -5072.88084971608 Delta-E= -0.000000000771 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.88084971608 IErMin=17 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 4.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-06 0.678D-04-0.168D-03-0.438D-03-0.103D-02-0.226D-02 Coeff-Com: -0.402D-02-0.366D-02 0.138D-01 0.244D-01 0.292D-02-0.456D-01 Coeff-Com: -0.140D+00-0.285D+00-0.805D-01 0.753D+00 0.768D+00 Coeff: -0.742D-06 0.678D-04-0.168D-03-0.438D-03-0.103D-02-0.226D-02 Coeff: -0.402D-02-0.366D-02 0.138D-01 0.244D-01 0.292D-02-0.456D-01 Coeff: -0.140D+00-0.285D+00-0.805D-01 0.753D+00 0.768D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=6.73D-06 DE=-7.71D-10 OVMax= 1.37D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 4.07D-09 CP: 9.99D-01 1.09D+00 5.22D-01 5.59D-01 6.33D-01 CP: 8.61D-01 1.27D+00 2.25D+00 2.56D+00 1.78D+00 CP: 1.08D+00 1.12D+00 1.33D+00 1.90D+00 2.12D+00 CP: 2.01D+00 1.05D+00 E= -5072.88084971697 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88084971697 IErMin=18 ErrMin= 5.35D-08 ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-05 0.650D-04-0.305D-04-0.144D-03-0.498D-03-0.119D-02 Coeff-Com: -0.257D-02-0.350D-02 0.336D-02 0.133D-01 0.832D-02-0.379D-02 Coeff-Com: -0.413D-01-0.127D+00-0.123D+00 0.103D+00 0.386D+00 0.789D+00 Coeff: -0.266D-05 0.650D-04-0.305D-04-0.144D-03-0.498D-03-0.119D-02 Coeff: -0.257D-02-0.350D-02 0.336D-02 0.133D-01 0.832D-02-0.379D-02 Coeff: -0.413D-01-0.127D+00-0.123D+00 0.103D+00 0.386D+00 0.789D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=2.79D-06 DE=-8.84D-10 OVMax= 5.69D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.78D-09 CP: 9.99D-01 1.09D+00 5.22D-01 5.59D-01 6.33D-01 CP: 8.62D-01 1.27D+00 2.25D+00 2.56D+00 1.78D+00 CP: 1.09D+00 1.14D+00 1.37D+00 2.02D+00 2.33D+00 CP: 2.27D+00 1.28D+00 9.18D-01 E= -5072.88084971636 Delta-E= 0.000000000604 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -5072.88084971697 IErMin=19 ErrMin= 5.34D-08 ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-13 BMatP= 3.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-05 0.307D-04 0.779D-06-0.357D-04-0.179D-03-0.446D-03 Coeff-Com: -0.106D-02-0.166D-02 0.359D-03 0.505D-02 0.467D-02 0.308D-02 Coeff-Com: -0.765D-02-0.422D-01-0.633D-01-0.288D-01 0.139D+00 0.467D+00 Coeff-Com: 0.526D+00 Coeff: -0.151D-05 0.307D-04 0.779D-06-0.357D-04-0.179D-03-0.446D-03 Coeff: -0.106D-02-0.166D-02 0.359D-03 0.505D-02 0.467D-02 0.308D-02 Coeff: -0.765D-02-0.422D-01-0.633D-01-0.288D-01 0.139D+00 0.467D+00 Coeff: 0.526D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.78D-09 MaxDP=4.31D-07 DE= 6.04D-10 OVMax= 8.87D-07 SCF Done: E(RB3LYP) = -5072.88084972 A.U. after 19 cycles NFock= 19 Conv=0.18D-08 -V/T= 2.0158 KE= 4.994059411021D+03 PE=-4.949757736118D+04 EE= 2.067353106963D+04 Leave Link 502 at Tue Apr 1 19:54:10 2025, MaxMem= 4026531840 cpu: 8017.2 elap: 446.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 19:54:10 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75169 LenP2D= 218487. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 19:54:10 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 19:54:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 19:55:30 2025, MaxMem= 4026531840 cpu: 1423.1 elap: 79.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.95504863D+01 1.63375305D+00-1.34132267D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002435573 0.000176595 -0.000217138 2 1 -0.001795893 -0.000185477 0.002891292 3 6 -0.000498794 0.000259648 -0.000927147 4 1 0.000033665 -0.000033487 0.000206831 5 6 -0.000121467 0.001384805 -0.000131671 6 1 0.000187910 0.001069081 -0.000110962 7 1 0.000144793 -0.000208008 -0.000199220 8 6 0.000047254 -0.000155333 -0.000243470 9 1 0.000006517 0.000162629 0.000324045 10 1 -0.000122485 -0.000208626 0.000176516 11 16 -0.000131057 -0.000323619 -0.000133645 12 6 0.000169515 -0.000137983 -0.000331893 13 1 -0.000016012 -0.000063163 0.000115183 14 1 0.000023873 -0.000019943 0.000078500 15 1 -0.000032044 0.000035030 0.000010760 16 6 -0.000701997 0.003694687 -0.003104258 17 8 -0.000460194 0.000217483 0.001208289 18 7 0.000231189 -0.000461496 -0.000528013 19 1 0.000387519 0.000075439 -0.000077740 20 6 0.000417799 0.000114278 -0.000082428 21 1 0.000215872 0.000093407 0.000021498 22 6 -0.000663516 -0.000231980 0.000354641 23 1 0.000047751 -0.000133951 -0.000082156 24 1 0.000028639 0.000108974 0.000082611 25 16 -0.000028353 0.000631446 -0.000114443 26 6 -0.000802750 -0.000709379 0.001668236 27 8 0.000523143 -0.000118870 -0.000694901 28 7 0.000062110 0.001452010 0.001218519 29 1 0.000384486 -0.000556002 -0.000015274 30 6 0.000214161 0.000022277 0.001190595 31 1 -0.000104551 -0.000097367 0.000106261 32 6 -0.000215340 -0.000080377 -0.000542959 33 1 0.000069337 -0.000059207 0.000094672 34 1 -0.000216863 0.000025897 -0.000044873 35 16 0.000126858 -0.000052562 0.000795691 36 6 0.000569837 0.000527363 -0.000420475 37 8 -0.000585072 -0.000419571 0.000369797 38 7 -0.000690654 -0.000092678 0.000050889 39 1 -0.000054077 0.000102706 -0.000192835 40 6 0.000314425 0.000394983 0.000234502 41 1 -0.000035360 0.000027745 -0.000079045 42 6 0.000085139 0.000113524 -0.000002294 43 1 -0.000053019 0.000082817 0.000009000 44 1 -0.000068193 0.000018559 -0.000032693 45 6 -0.000059877 -0.000006452 -0.000129772 46 7 -0.000060117 -0.000104421 0.000186493 47 1 0.000021924 0.000031952 -0.000004385 48 6 0.000100030 0.000182941 -0.000115876 49 1 -0.000015321 0.000002550 0.000001966 50 7 -0.000022215 -0.000185343 0.000206612 51 6 0.000011646 0.000120154 -0.000022595 52 1 0.000018900 -0.000048193 0.000011247 53 6 0.001333119 -0.000977035 -0.001043821 54 8 -0.000780944 0.000299728 0.000160956 55 26 -0.000517864 0.000270772 -0.000153509 56 6 0.000237857 -0.000219910 -0.000224329 57 6 -0.000081300 0.000510792 -0.000218005 58 6 -0.000148270 -0.000033758 0.000365834 59 6 -0.000037545 0.000020199 0.000095377 60 7 0.000707046 -0.000024859 0.000548459 61 6 0.000372475 0.000289591 0.000378080 62 6 0.000511875 0.000373459 -0.000292650 63 6 -0.000003848 -0.001796164 0.000565351 64 6 -0.000770262 0.000383138 -0.000174728 65 6 0.000374862 0.001126181 -0.000386965 66 6 -0.000274427 -0.000410756 -0.000138110 67 6 -0.000272476 0.000339144 -0.000114343 68 6 0.002063781 0.000556065 -0.001731991 69 8 -0.000858802 -0.000144044 0.000607705 70 8 -0.002396603 0.000831468 0.000270665 71 7 -0.000119645 -0.000131435 0.000268645 72 6 0.000116335 -0.000125127 -0.000230358 73 6 -0.000108785 0.000080857 0.000165863 74 6 0.000077367 0.000163643 -0.000153524 75 6 0.000465273 -0.000097025 -0.000280106 76 6 0.000089206 0.000045787 0.000012058 77 6 -0.000027167 -0.000400989 0.000079319 78 6 0.000008822 0.000080235 -0.000121867 79 7 0.000171904 -0.000097928 0.000259770 80 6 0.000075477 -0.000217366 -0.000536683 81 6 -0.000348656 0.000026131 0.000274480 82 6 0.000368707 0.000320011 -0.000055927 83 6 -0.000134136 -0.000057917 -0.000238970 84 6 -0.000170354 0.000075967 -0.000084037 85 6 -0.000293707 -0.000164333 -0.000119284 86 6 -0.000007669 -0.000027497 -0.000108054 87 7 -0.000159153 0.000097912 -0.000186725 88 6 0.000344365 0.000019348 0.000091315 89 6 -0.000195327 0.000128406 -0.000089269 90 6 0.000037618 0.000071506 0.000623806 91 6 -0.000585763 -0.000207791 -0.000056806 92 6 -0.000012804 -0.000054583 -0.000017660 93 6 0.000323483 0.000124252 -0.000274688 94 6 -0.000113043 -0.000051272 0.000620163 95 6 -0.000291268 0.000120734 -0.000707505 96 8 -0.000027193 0.000010389 0.000234624 97 8 0.000062996 0.000316005 -0.000051252 98 1 -0.000007762 -0.000018378 -0.000006787 99 1 -0.000008197 -0.000002604 0.000008241 100 1 0.000034634 -0.000008545 -0.000021706 101 1 0.000100510 0.000103551 0.000015664 102 1 0.000066749 0.000024848 -0.000034069 103 1 -0.000108385 -0.000007730 0.000037740 104 1 0.000045825 -0.000001073 -0.000006763 105 1 0.000028933 -0.000014862 0.000024843 106 1 -0.000000627 -0.000024941 0.000027107 107 1 0.000032121 -0.000419316 0.000141456 108 1 -0.000071086 0.000010865 -0.000016385 109 1 -0.000346283 -0.000329079 0.000151781 110 1 -0.000150840 0.000225859 -0.000037783 111 1 -0.000051672 -0.000231014 -0.000316092 112 1 0.000007810 -0.000012318 0.000000866 113 1 -0.000024332 -0.000001292 0.000013833 114 1 0.000027689 -0.000020292 -0.000007745 115 1 -0.000025502 0.000007533 -0.000016110 116 1 -0.000065191 -0.000025876 -0.000039299 117 1 0.000053601 -0.000040225 0.000079586 118 1 -0.000214663 0.000028737 0.000057023 119 1 -0.000246688 -0.000155286 -0.000165150 120 1 0.000086019 -0.000032421 0.000056460 121 1 0.000083792 -0.000162502 -0.000023778 122 1 0.000055027 0.000045421 -0.000120554 123 1 -0.000125191 -0.000028310 0.000018885 124 1 0.000052038 0.000015048 0.000011574 125 1 -0.000026377 -0.000053418 0.000007624 126 1 0.000089548 0.000034257 0.000223497 127 1 -0.000114831 -0.000031344 0.000045809 128 1 0.000069621 0.000048877 0.000057014 129 1 0.000040618 0.000107236 -0.000105604 130 6 0.001876790 -0.001300810 0.002956441 131 8 -0.000054771 -0.000483777 -0.000379138 132 6 0.000116498 -0.000585616 -0.000550482 133 1 -0.000053235 -0.000386893 0.000078792 134 1 -0.000675503 -0.000016613 0.000215939 135 1 -0.000139940 0.000957553 0.000067104 136 7 -0.001669265 -0.001497737 0.001464287 137 1 0.004345408 -0.003494634 -0.002238043 138 1 -0.000889448 -0.000059542 -0.000315267 139 6 -0.002902191 0.000110323 0.000963664 140 8 0.001335300 0.000136499 -0.000023963 141 6 -0.000195012 0.000699966 0.000517843 142 1 0.000382553 0.000103881 -0.000235906 143 1 0.000326961 -0.000175576 -0.000085867 144 1 0.000254914 -0.000283544 -0.000247613 145 7 0.000694827 0.000233654 0.000505119 146 1 -0.000324390 0.000048120 -0.000435482 147 1 0.000152407 0.000015830 0.000075300 148 6 0.001196225 -0.006062558 -0.005646883 149 8 -0.001183392 0.003147317 0.001326321 150 6 -0.004448603 -0.002075046 0.001152469 151 1 0.002437971 0.000483317 -0.000369829 152 1 0.001608753 0.001423282 0.000019089 153 1 0.000399518 0.001741455 0.000015964 154 7 0.000116479 0.000103080 0.000027627 155 1 -0.000237719 0.000232014 0.000104655 156 1 -0.000088241 0.000077223 0.000112889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062558 RMS 0.000794761 Leave Link 716 at Tue Apr 1 19:55:30 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009617849 RMS 0.001281322 Search for a local minimum. Step number 60 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12813D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 57 58 60 59 DE= 2.68D-04 DEPred=-4.00D-05 R=-6.71D+00 Trust test=-6.71D+00 RLast= 9.31D-01 DXMaxT set to 7.29D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 ITU= 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00088 0.00105 0.00223 0.00240 Eigenvalues --- 0.00251 0.00260 0.00268 0.00303 0.00324 Eigenvalues --- 0.00348 0.00353 0.00363 0.00432 0.00464 Eigenvalues --- 0.00511 0.00533 0.00580 0.00604 0.00655 Eigenvalues --- 0.00692 0.00732 0.00769 0.00772 0.00782 Eigenvalues --- 0.00813 0.00853 0.00975 0.01010 0.01018 Eigenvalues --- 0.01093 0.01175 0.01229 0.01235 0.01294 Eigenvalues --- 0.01313 0.01350 0.01385 0.01387 0.01402 Eigenvalues --- 0.01419 0.01435 0.01469 0.01485 0.01537 Eigenvalues --- 0.01545 0.01551 0.01575 0.01602 0.01620 Eigenvalues --- 0.01636 0.01682 0.01696 0.01756 0.01790 Eigenvalues --- 0.01819 0.01859 0.01872 0.01921 0.01939 Eigenvalues --- 0.01961 0.01975 0.02000 0.02005 0.02016 Eigenvalues --- 0.02038 0.02052 0.02069 0.02091 0.02109 Eigenvalues --- 0.02140 0.02147 0.02154 0.02200 0.02217 Eigenvalues --- 0.02237 0.02263 0.02280 0.02310 0.02402 Eigenvalues --- 0.02457 0.02495 0.02608 0.02648 0.02860 Eigenvalues --- 0.02902 0.03023 0.03081 0.03296 0.03400 Eigenvalues --- 0.03495 0.03580 0.03637 0.03709 0.03797 Eigenvalues --- 0.03982 0.04104 0.04196 0.04314 0.04378 Eigenvalues --- 0.04528 0.04643 0.04718 0.04751 0.04786 Eigenvalues --- 0.04819 0.04971 0.04992 0.05022 0.05063 Eigenvalues --- 0.05139 0.05145 0.05197 0.05345 0.05354 Eigenvalues --- 0.05372 0.05404 0.05432 0.05613 0.05664 Eigenvalues --- 0.05669 0.05677 0.05698 0.05767 0.05823 Eigenvalues --- 0.05953 0.05995 0.06194 0.06241 0.06456 Eigenvalues --- 0.06546 0.06636 0.06743 0.06849 0.06854 Eigenvalues --- 0.06972 0.07016 0.07023 0.07048 0.07058 Eigenvalues --- 0.07071 0.07078 0.07175 0.07179 0.07196 Eigenvalues --- 0.07239 0.07280 0.07380 0.07434 0.07506 Eigenvalues --- 0.07534 0.07643 0.07983 0.08094 0.08198 Eigenvalues --- 0.08608 0.08981 0.09183 0.09252 0.09627 Eigenvalues --- 0.09765 0.09805 0.09903 0.09945 0.10271 Eigenvalues --- 0.10346 0.10937 0.11245 0.11606 0.11679 Eigenvalues --- 0.11936 0.12267 0.12749 0.13038 0.13229 Eigenvalues --- 0.13300 0.13371 0.13490 0.13575 0.13656 Eigenvalues --- 0.14043 0.14218 0.14255 0.14564 0.15204 Eigenvalues --- 0.15278 0.15507 0.15620 0.15748 0.15797 Eigenvalues --- 0.15854 0.15889 0.15927 0.15931 0.15965 Eigenvalues --- 0.15985 0.15991 0.15995 0.15997 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16002 0.16003 0.16005 Eigenvalues --- 0.16007 0.16011 0.16016 0.16026 0.16035 Eigenvalues --- 0.16045 0.16061 0.16070 0.16074 0.16102 Eigenvalues --- 0.16131 0.16184 0.16255 0.16294 0.16378 Eigenvalues --- 0.16612 0.16819 0.17231 0.17436 0.17738 Eigenvalues --- 0.17806 0.17898 0.18103 0.18562 0.18900 Eigenvalues --- 0.19032 0.19308 0.19419 0.19622 0.19946 Eigenvalues --- 0.20002 0.20447 0.20553 0.20828 0.21178 Eigenvalues --- 0.21660 0.22013 0.22342 0.22550 0.22650 Eigenvalues --- 0.22711 0.22867 0.22886 0.23032 0.23236 Eigenvalues --- 0.23430 0.23550 0.23590 0.23637 0.23718 Eigenvalues --- 0.23759 0.23832 0.23959 0.24220 0.24239 Eigenvalues --- 0.24372 0.24411 0.24538 0.24681 0.24736 Eigenvalues --- 0.24806 0.24850 0.24870 0.24895 0.24925 Eigenvalues --- 0.24931 0.24949 0.24964 0.24972 0.24987 Eigenvalues --- 0.24989 0.25005 0.25021 0.25055 0.25137 Eigenvalues --- 0.25322 0.25399 0.25733 0.25904 0.26234 Eigenvalues --- 0.26597 0.26815 0.26975 0.27332 0.27413 Eigenvalues --- 0.27858 0.28186 0.28236 0.28426 0.28525 Eigenvalues --- 0.28637 0.28675 0.28720 0.29054 0.29403 Eigenvalues --- 0.29552 0.29781 0.30393 0.30534 0.30614 Eigenvalues --- 0.30851 0.31431 0.31558 0.31685 0.31808 Eigenvalues --- 0.32072 0.32351 0.32438 0.32466 0.32516 Eigenvalues --- 0.32787 0.32854 0.33114 0.33731 0.33788 Eigenvalues --- 0.33835 0.33866 0.33890 0.33899 0.33929 Eigenvalues --- 0.33950 0.33956 0.33961 0.33977 0.33980 Eigenvalues --- 0.33995 0.34016 0.34040 0.34116 0.34142 Eigenvalues --- 0.34157 0.34174 0.34175 0.34212 0.34226 Eigenvalues --- 0.34238 0.34253 0.34267 0.34284 0.34318 Eigenvalues --- 0.34334 0.34340 0.34348 0.34355 0.34365 Eigenvalues --- 0.34374 0.34376 0.34394 0.34412 0.34420 Eigenvalues --- 0.34428 0.34435 0.34442 0.34451 0.34457 Eigenvalues --- 0.34473 0.34522 0.34534 0.34538 0.34567 Eigenvalues --- 0.34608 0.34613 0.34643 0.34672 0.34719 Eigenvalues --- 0.34737 0.34810 0.34830 0.34928 0.35023 Eigenvalues --- 0.35157 0.35411 0.35585 0.35606 0.35656 Eigenvalues --- 0.35719 0.36142 0.36286 0.36367 0.36991 Eigenvalues --- 0.37440 0.37571 0.37870 0.38083 0.38693 Eigenvalues --- 0.39208 0.39632 0.40035 0.40686 0.41201 Eigenvalues --- 0.41709 0.42021 0.42198 0.43258 0.43854 Eigenvalues --- 0.44353 0.44694 0.45016 0.45212 0.45367 Eigenvalues --- 0.45466 0.45765 0.45943 0.45996 0.46054 Eigenvalues --- 0.46229 0.46416 0.46953 0.47737 0.48296 Eigenvalues --- 0.48486 0.48633 0.48728 0.49027 0.49060 Eigenvalues --- 0.49471 0.49558 0.50502 0.51297 0.51425 Eigenvalues --- 0.52105 0.52560 0.52623 0.53052 0.54220 Eigenvalues --- 0.54869 0.56196 0.58550 0.61444 0.69008 Eigenvalues --- 0.74242 0.75686 0.82526 0.83131 0.84913 Eigenvalues --- 0.88182 0.89767 0.90849 0.91051 0.91423 Eigenvalues --- 0.92092 0.93069 0.99667 1.47522 4.07870 Eigenvalues --- 25.23913 32.49819 RFO step: Lambda=-1.12622213D-04 EMin= 1.61096805D-04 Quartic linear search produced a step of -0.73643. Iteration 1 RMS(Cart)= 0.08170172 RMS(Int)= 0.00516183 Iteration 2 RMS(Cart)= 0.00738466 RMS(Int)= 0.00021707 Iteration 3 RMS(Cart)= 0.00019890 RMS(Int)= 0.00011890 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011890 ITry= 1 IFail=0 DXMaxC= 6.97D-01 DCOld= 1.00D+10 DXMaxT= 7.29D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98260 -0.00298 0.00061 -0.00036 0.00026 1.98286 R2 2.73699 0.00392 0.00237 -0.00131 0.00106 2.73805 R3 2.58221 0.00252 0.00111 -0.00082 0.00029 2.58250 R4 2.06464 0.00013 0.00148 -0.00013 0.00136 2.06600 R5 2.91582 0.00148 0.00030 -0.00003 0.00028 2.91610 R6 2.92082 0.00123 0.00002 -0.00014 -0.00012 2.92070 R7 2.07571 -0.00052 -0.00041 0.00027 -0.00014 2.07558 R8 2.07330 -0.00017 -0.00100 0.00009 -0.00090 2.07239 R9 2.88888 -0.00189 0.00089 -0.00084 0.00004 2.88893 R10 2.06125 0.00004 0.00031 -0.00016 0.00015 2.06140 R11 2.06524 -0.00027 0.00015 -0.00007 0.00008 2.06532 R12 3.48272 -0.00020 0.00069 0.00133 0.00202 3.48474 R13 3.44934 -0.00013 -0.00015 -0.00001 -0.00016 3.44918 R14 4.76197 -0.00155 -0.00906 -0.00495 -0.01400 4.74797 R15 2.06595 0.00002 -0.00006 0.00002 -0.00005 2.06590 R16 2.06346 0.00002 -0.00001 0.00000 -0.00001 2.06345 R17 2.06652 -0.00002 0.00005 -0.00002 0.00003 2.06654 R18 2.32145 0.00054 -0.00001 -0.00002 -0.00002 2.32142 R19 2.57147 0.00493 0.00113 -0.00043 0.00070 2.57217 R20 1.92090 -0.00002 -0.00046 -0.00028 -0.00073 1.92017 R21 2.76263 0.00002 0.00091 -0.00100 -0.00009 2.76253 R22 2.59642 0.00108 0.00111 0.00007 0.00119 2.59760 R23 2.06907 -0.00019 -0.00004 -0.00015 -0.00018 2.06889 R24 2.91939 0.00069 -0.00101 0.00024 -0.00077 2.91862 R25 2.90675 0.00106 -0.00010 0.00025 0.00015 2.90691 R26 2.06866 0.00007 0.00027 0.00000 0.00028 2.06894 R27 2.06775 -0.00006 -0.00008 -0.00022 -0.00030 2.06745 R28 3.46146 0.00140 -0.00005 0.00121 0.00116 3.46262 R29 3.59044 -0.00041 0.00143 0.00020 0.00163 3.59207 R30 2.33234 -0.00068 -0.00010 0.00058 0.00048 2.33281 R31 2.54954 0.00055 -0.00045 -0.00109 -0.00154 2.54800 R32 1.91468 -0.00041 -0.00093 0.00044 -0.00049 1.91419 R33 2.74873 0.00080 -0.00177 0.00069 -0.00108 2.74765 R34 2.58740 -0.00083 -0.00082 -0.00003 -0.00085 2.58655 R35 2.07046 0.00005 -0.00004 0.00021 0.00018 2.07064 R36 2.90397 0.00056 0.00187 -0.00026 0.00159 2.90556 R37 2.91351 -0.00061 -0.00110 0.00041 -0.00068 2.91283 R38 2.06712 -0.00008 0.00036 -0.00029 0.00007 2.06718 R39 2.06685 -0.00010 -0.00038 0.00003 -0.00035 2.06650 R40 3.47858 0.00031 0.00044 0.00077 0.00123 3.47981 R41 3.57258 0.00001 0.00098 0.00012 0.00108 3.57366 R42 2.33440 -0.00004 0.00095 0.00001 0.00096 2.33536 R43 2.56370 -0.00010 -0.00074 -0.00016 -0.00090 2.56280 R44 1.93236 0.00020 -0.00017 0.00012 -0.00006 1.93231 R45 2.75666 0.00006 0.00053 -0.00023 0.00032 2.75698 R46 2.06765 -0.00008 0.00005 0.00019 0.00024 2.06789 R47 2.91194 -0.00083 0.00032 0.00009 0.00042 2.91236 R48 2.91971 0.00007 0.00009 0.00035 0.00043 2.92014 R49 2.06241 0.00007 -0.00009 -0.00013 -0.00023 2.06219 R50 2.07616 -0.00005 -0.00012 -0.00007 -0.00019 2.07597 R51 2.82764 -0.00031 -0.00015 0.00015 0.00001 2.82765 R52 2.62392 0.00009 -0.00013 0.00054 0.00042 2.62434 R53 2.59460 -0.00056 0.00006 -0.00027 -0.00021 2.59440 R54 1.90670 0.00001 0.00000 -0.00001 -0.00001 1.90669 R55 2.57207 0.00041 -0.00015 -0.00008 -0.00023 2.57184 R56 2.04003 -0.00000 0.00000 0.00002 0.00002 2.04005 R57 2.49421 0.00020 0.00001 -0.00014 -0.00014 2.49407 R58 2.60625 -0.00065 0.00004 0.00007 0.00013 2.60639 R59 3.84757 -0.00016 0.00074 0.00090 0.00164 3.84921 R60 2.03891 -0.00005 -0.00001 -0.00008 -0.00009 2.03882 R61 2.33259 -0.00007 -0.00025 0.00024 -0.00001 2.33258 R62 2.56861 0.00018 -0.00003 -0.00027 -0.00030 2.56831 R63 3.82159 -0.00096 -0.00100 0.00031 -0.00068 3.82090 R64 3.86155 0.00005 0.00000 -0.00082 -0.00082 3.86073 R65 3.84954 0.00021 0.00050 -0.00052 -0.00004 3.84950 R66 3.80949 -0.00069 0.00072 -0.00085 -0.00013 3.80936 R67 2.63905 0.00038 -0.00027 0.00012 -0.00014 2.63890 R68 2.63342 0.00111 0.00013 0.00014 0.00027 2.63369 R69 2.06176 0.00001 -0.00010 0.00027 0.00016 2.06192 R70 2.62100 0.00072 -0.00013 0.00015 0.00001 2.62102 R71 2.64608 -0.00075 -0.00013 -0.00042 -0.00056 2.64552 R72 2.05022 -0.00021 -0.00023 0.00005 -0.00019 2.05003 R73 2.64024 -0.00148 0.00000 0.00038 0.00039 2.64063 R74 2.63639 -0.00247 0.00015 -0.00043 -0.00028 2.63612 R75 2.05091 -0.00005 -0.00002 0.00001 -0.00001 2.05090 R76 2.64311 0.00041 0.00040 -0.00011 0.00029 2.64340 R77 2.62460 0.00060 -0.00052 0.00048 -0.00006 2.62454 R78 2.05031 0.00001 -0.00006 -0.00001 -0.00007 2.05024 R79 2.59048 -0.00071 -0.00038 0.00018 -0.00020 2.59028 R80 2.59732 0.00095 0.00006 0.00048 0.00054 2.59787 R81 2.76793 0.00107 -0.00014 0.00153 0.00139 2.76932 R82 2.58728 -0.00137 -0.00049 -0.00056 -0.00105 2.58623 R83 2.84267 -0.00137 0.00009 -0.00054 -0.00045 2.84222 R84 2.75768 -0.00064 0.00160 -0.00175 -0.00015 2.75752 R85 2.83822 -0.00003 -0.00001 -0.00011 -0.00012 2.83810 R86 2.07009 0.00037 0.00035 0.00099 0.00134 2.07143 R87 2.07293 0.00005 -0.00082 0.00198 0.00116 2.07409 R88 2.08225 -0.00038 0.00048 -0.00269 -0.00221 2.08004 R89 2.92549 0.00095 0.00027 -0.00127 -0.00100 2.92449 R90 2.06837 0.00010 -0.00008 0.00053 0.00045 2.06882 R91 2.07233 -0.00005 -0.00000 -0.00011 -0.00011 2.07222 R92 2.93353 0.00133 0.00039 -0.00021 0.00018 2.93372 R93 2.07545 -0.00004 -0.00007 0.00050 0.00043 2.07587 R94 2.06783 -0.00007 0.00008 0.00022 0.00030 2.06813 R95 2.36283 -0.00090 0.00114 -0.00106 0.00008 2.36291 R96 2.42181 0.00246 -0.00222 0.00194 -0.00028 2.42153 R97 2.59020 -0.00047 -0.00031 0.00031 0.00000 2.59020 R98 2.59018 -0.00112 0.00005 0.00017 0.00023 2.59041 R99 2.73258 0.00159 -0.00015 -0.00031 -0.00045 2.73212 R100 2.60988 0.00038 -0.00009 0.00008 -0.00001 2.60987 R101 2.83953 -0.00003 0.00002 -0.00016 -0.00014 2.83939 R102 2.75503 -0.00267 0.00054 -0.00006 0.00048 2.75551 R103 2.82722 -0.00054 0.00000 -0.00043 -0.00043 2.82680 R104 2.07012 0.00004 0.00019 0.00016 0.00035 2.07047 R105 2.07845 -0.00003 -0.00004 -0.00007 -0.00011 2.07834 R106 2.06782 -0.00003 -0.00026 -0.00001 -0.00027 2.06755 R107 2.90120 0.00009 -0.00009 0.00033 0.00024 2.90144 R108 2.06434 -0.00003 0.00003 -0.00013 -0.00010 2.06423 R109 2.06614 0.00000 0.00008 -0.00009 -0.00001 2.06613 R110 2.06980 0.00005 0.00002 0.00013 0.00015 2.06995 R111 2.07290 -0.00007 -0.00005 -0.00003 -0.00007 2.07283 R112 2.59702 -0.00079 0.00019 0.00001 0.00019 2.59721 R113 2.58152 0.00038 -0.00022 -0.00012 -0.00033 2.58119 R114 2.73585 -0.00113 0.00001 0.00078 0.00078 2.73664 R115 2.60454 -0.00110 0.00049 -0.00044 0.00005 2.60459 R116 2.83868 0.00022 0.00041 -0.00007 0.00034 2.83903 R117 2.75749 0.00100 -0.00028 0.00041 0.00011 2.75760 R118 2.83150 -0.00081 -0.00005 -0.00007 -0.00012 2.83138 R119 2.07444 0.00010 0.00045 0.00014 0.00059 2.07503 R120 2.07865 -0.00004 -0.00008 -0.00010 -0.00018 2.07847 R121 2.06567 0.00003 0.00035 -0.00029 0.00006 2.06573 R122 2.90283 -0.00004 0.00002 -0.00015 -0.00013 2.90270 R123 2.06280 0.00001 -0.00026 0.00012 -0.00015 2.06266 R124 2.06632 -0.00001 0.00001 -0.00001 -0.00001 2.06631 R125 2.07014 0.00001 0.00001 -0.00002 -0.00002 2.07013 R126 2.07270 -0.00002 -0.00001 -0.00004 -0.00005 2.07265 R127 2.58741 0.00033 0.00042 -0.00054 -0.00013 2.58728 R128 2.59008 -0.00007 -0.00046 0.00081 0.00035 2.59043 R129 2.75642 0.00032 0.00002 0.00038 0.00040 2.75682 R130 2.58496 0.00028 -0.00020 -0.00015 -0.00034 2.58461 R131 2.83479 -0.00005 -0.00002 -0.00020 -0.00022 2.83456 R132 2.77295 -0.00031 0.00013 -0.00020 -0.00007 2.77288 R133 2.83850 -0.00049 -0.00046 -0.00063 -0.00109 2.83741 R134 2.07820 -0.00002 -0.00003 -0.00001 -0.00004 2.07815 R135 2.07708 0.00001 -0.00000 0.00002 0.00002 2.07710 R136 2.06740 0.00001 0.00003 0.00007 0.00010 2.06750 R137 2.93074 0.00009 0.00040 0.00058 0.00098 2.93171 R138 2.07523 0.00006 0.00000 0.00017 0.00017 2.07540 R139 2.07542 -0.00003 -0.00003 -0.00012 -0.00015 2.07527 R140 2.97468 -0.00002 -0.00006 -0.00031 -0.00038 2.97431 R141 2.07590 -0.00013 -0.00042 -0.00063 -0.00105 2.07485 R142 2.07200 0.00006 0.00018 0.00052 0.00070 2.07270 R143 2.36450 -0.00003 0.00055 -0.00024 0.00031 2.36481 R144 2.39307 0.00014 -0.00058 0.00080 0.00022 2.39329 R145 2.33213 -0.00030 0.00001 0.00028 0.00029 2.33242 R146 2.87565 -0.00040 -0.00108 0.00130 0.00022 2.87587 R147 2.06694 0.00033 0.00068 0.00048 0.00116 2.06810 R148 2.07027 -0.00042 -0.00036 -0.00070 -0.00107 2.06920 R149 2.07685 0.00006 0.00054 -0.00000 0.00054 2.07739 R150 1.91030 0.00557 0.00021 0.00010 0.00030 1.91061 R151 1.90386 0.00087 0.00071 -0.00017 0.00054 1.90440 R152 2.31372 -0.00015 -0.00049 -0.00013 -0.00061 2.31311 R153 2.87737 0.00024 0.00024 0.00029 0.00053 2.87790 R154 2.06602 0.00019 -0.00074 0.00001 -0.00073 2.06530 R155 2.06743 0.00021 0.00053 0.00011 0.00064 2.06806 R156 2.07196 -0.00032 0.00028 -0.00014 0.00014 2.07210 R157 1.93413 -0.00053 -0.00019 0.00024 0.00005 1.93418 R158 1.90733 -0.00002 -0.00007 0.00013 0.00006 1.90739 R159 2.32395 -0.00074 -0.00022 0.00019 -0.00003 2.32392 R160 2.87016 0.00085 -0.00034 -0.00020 -0.00054 2.86961 R161 2.07260 -0.00095 -0.00110 -0.00031 -0.00140 2.07119 R162 2.07595 -0.00044 -0.00175 -0.00007 -0.00182 2.07414 R163 2.05709 0.00140 0.00216 0.00069 0.00285 2.05993 R164 1.92851 0.00009 0.00033 0.00036 0.00068 1.92919 R165 1.91460 0.00004 -0.00013 0.00023 0.00010 1.91470 A1 2.04636 0.00047 0.01205 -0.00343 0.01023 2.05660 A2 2.07187 -0.00240 0.01439 -0.00513 0.01084 2.08271 A3 2.08361 0.00234 0.01002 -0.00131 0.01027 2.09388 A4 1.92065 -0.00192 -0.00197 0.00048 -0.00148 1.91917 A5 1.92109 0.00209 0.00049 0.00017 0.00067 1.92176 A6 1.96033 0.00050 0.00610 0.00218 0.00828 1.96861 A7 1.95303 -0.00091 -0.00605 -0.00050 -0.00655 1.94648 A8 1.86331 0.00123 -0.00775 -0.00178 -0.00954 1.85377 A9 1.84413 -0.00097 0.00924 -0.00061 0.00863 1.85276 A10 1.86726 0.00256 0.00395 0.00073 0.00467 1.87193 A11 1.89302 0.00076 0.00030 -0.00007 0.00024 1.89326 A12 2.04774 -0.00462 -0.01013 0.00068 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1.86989 0.00007 0.01802 0.02728 0.04530 1.91519 D426 -2.37921 0.00019 0.01795 0.02828 0.04623 -2.33298 D427 -2.25071 -0.00040 0.01407 0.02205 0.03612 -2.21459 D428 -0.14922 -0.00003 0.01813 0.02725 0.04538 -0.10384 D429 1.88487 0.00009 0.01807 0.02824 0.04631 1.93118 D430 3.14157 -0.00008 -0.01480 -0.03380 -0.04860 3.09297 D431 0.00045 -0.00009 -0.01825 -0.03138 -0.04964 -0.04919 D432 1.00906 -0.00014 -0.01837 -0.03938 -0.05775 0.95132 D433 -2.13206 -0.00015 -0.02182 -0.03695 -0.05878 -2.19084 D434 -0.96544 -0.00011 -0.01813 -0.03798 -0.05611 -1.02155 D435 2.17662 -0.00012 -0.02159 -0.03556 -0.05714 2.11948 D436 -2.67471 -0.00014 0.04549 0.01281 0.05830 -2.61641 D437 -0.56304 -0.00010 0.04687 0.01343 0.06029 -0.50275 D438 1.52095 -0.00015 0.04979 0.01761 0.06740 1.58835 D439 0.47113 -0.00023 0.03733 0.02160 0.05894 0.53007 D440 2.58280 -0.00019 0.03871 0.02222 0.06093 2.64373 D441 -1.61640 -0.00024 0.04163 0.02641 0.06804 -1.54836 D442 -2.34030 0.00070 -0.08270 -0.00325 -0.08596 -2.42626 D443 -0.20400 0.00035 -0.08505 -0.00492 -0.08996 -0.29396 D444 1.91224 0.00022 -0.09001 -0.00471 -0.09472 1.81752 D445 0.80999 -0.00024 -0.08103 -0.00842 -0.08946 0.72053 D446 2.94629 -0.00059 -0.08338 -0.01009 -0.09346 2.85283 D447 -1.22065 -0.00073 -0.08834 -0.00988 -0.09822 -1.31887 D448 -0.78180 -0.00230 -0.21650 -0.04285 -0.25936 -1.04116 D449 1.28571 -0.00012 -0.20517 -0.04225 -0.24743 1.03829 D450 -2.89830 -0.00132 -0.20129 -0.04259 -0.24388 3.14100 D451 2.31200 -0.00051 -0.20892 -0.04687 -0.25579 2.05621 D452 -1.90367 0.00168 -0.19759 -0.04626 -0.24385 -2.14752 D453 0.19550 0.00048 -0.19371 -0.04660 -0.24031 -0.04481 Item Value Threshold Converged? Maximum Force 0.009618 0.002500 NO RMS Force 0.001281 0.001667 YES Maximum Displacement 0.696900 0.010000 NO RMS Displacement 0.083851 0.006667 NO Predicted change in Energy=-2.015088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 19:55:30 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.791161 -1.631099 2.571526 2 1 0 16.434547 -2.031868 1.845970 3 6 0 14.986597 -0.483903 2.202784 4 1 0 14.750426 0.107480 3.091461 5 6 0 15.721337 0.359855 1.140011 6 1 0 15.939789 -0.302908 0.291841 7 1 0 15.036424 1.136172 0.778216 8 6 0 17.069291 0.956443 1.545214 9 1 0 17.681013 0.195877 2.032325 10 1 0 17.606505 1.288001 0.653055 11 16 0 17.068867 2.377028 2.720985 12 6 0 16.110516 3.597987 1.760633 13 1 0 15.063635 3.291955 1.686269 14 1 0 16.177159 4.545516 2.299204 15 1 0 16.541738 3.726149 0.763881 16 6 0 13.630862 -0.880180 1.575311 17 8 0 12.640137 -0.154674 1.609641 18 7 0 21.386848 10.714102 0.026381 19 1 0 21.157483 10.650296 -0.961444 20 6 0 21.158237 9.472817 0.763951 21 1 0 20.167638 9.475562 1.230120 22 6 0 21.285959 8.274462 -0.201972 23 1 0 22.300001 8.241238 -0.613408 24 1 0 21.113500 7.341408 0.342645 25 16 0 20.135007 8.312596 -1.627216 26 6 0 22.156141 9.266352 1.916266 27 8 0 21.775537 8.711631 2.951325 28 7 0 21.425115 9.451621 6.225305 29 1 0 20.454123 9.493699 5.939886 30 6 0 21.826782 8.329064 7.057543 31 1 0 22.073194 8.680679 8.065650 32 6 0 20.715960 7.267847 7.120588 33 1 0 20.544997 6.838803 6.128961 34 1 0 21.040040 6.467425 7.791515 35 16 0 19.119276 7.982110 7.696185 36 6 0 23.122528 7.664999 6.551590 37 8 0 23.978807 7.264246 7.347474 38 7 0 23.221953 7.500557 5.209097 39 1 0 22.583339 7.988775 4.577126 40 6 0 24.439902 6.949609 4.624691 41 1 0 24.823045 6.216058 5.340617 42 6 0 24.189944 6.280946 3.258832 43 1 0 23.865367 7.042518 2.547840 44 1 0 25.159092 5.920131 2.888168 45 6 0 23.186823 5.170685 3.267178 46 7 0 23.498349 3.850164 3.563446 47 1 0 24.409761 3.487041 3.799050 48 6 0 22.361549 3.109003 3.460595 49 1 0 22.313437 2.043667 3.628427 50 7 0 21.342379 3.876278 3.122266 51 6 0 21.840132 5.156800 3.000578 52 1 0 21.199919 5.986436 2.743955 53 6 0 25.452019 8.112520 4.519218 54 8 0 25.634463 8.760074 3.484328 55 26 0 19.430077 3.223572 2.865185 56 6 0 20.350995 0.015164 3.657199 57 6 0 20.061525 2.577762 -0.426246 58 6 0 18.509694 6.438410 2.062607 59 6 0 18.849435 3.871068 6.157330 60 7 0 20.085124 1.620014 1.822237 61 6 0 20.324840 0.359369 2.304089 62 6 0 20.574476 -0.585042 1.211684 63 6 0 20.546707 0.155599 0.061176 64 6 0 20.239662 1.525410 0.459499 65 6 0 20.735047 -0.336870 -1.345091 66 6 0 20.680574 -2.076524 1.374032 67 6 0 19.296486 -2.744917 1.554387 68 6 0 18.411692 -2.777643 0.279166 69 8 0 18.975508 -2.942531 -0.824656 70 8 0 17.148200 -2.678496 0.468366 71 7 0 19.295379 4.311543 1.141215 72 6 0 19.627200 3.871429 -0.113754 73 6 0 19.448246 4.921856 -1.090919 74 6 0 18.993111 6.024634 -0.395125 75 6 0 18.912333 5.620508 1.003580 76 6 0 19.722744 4.782085 -2.561544 77 6 0 18.638971 7.382612 -0.912932 78 6 0 17.565307 7.398641 -2.010370 79 7 0 18.746845 4.832995 3.910461 80 6 0 18.444041 6.075907 3.408054 81 6 0 18.077012 6.983675 4.475028 82 6 0 18.153575 6.256416 5.643326 83 6 0 18.589593 4.916274 5.264727 84 6 0 17.745351 8.435176 4.274534 85 6 0 17.897168 6.689410 7.054593 86 6 0 16.492228 7.254287 7.312427 87 7 0 19.584118 2.158092 4.569469 88 6 0 19.319319 2.604105 5.836539 89 6 0 19.611469 1.566484 6.819505 90 6 0 20.062889 0.478334 6.124664 91 6 0 20.021587 0.866623 4.710229 92 6 0 19.420736 1.719574 8.299419 93 6 0 20.522560 -0.851214 6.649534 94 6 0 19.574877 -2.046849 6.368133 95 6 0 20.120410 -3.086522 5.319920 96 8 0 19.376450 -4.076236 5.138255 97 8 0 21.233661 -2.820469 4.777846 98 1 0 19.991400 2.567233 8.705843 99 1 0 18.366189 1.891051 8.557608 100 1 0 19.742508 0.819066 8.830966 101 1 0 18.491517 8.919892 3.631091 102 1 0 16.766192 8.576136 3.793795 103 1 0 17.731530 8.978869 5.222771 104 1 0 20.580072 4.124826 -2.744397 105 1 0 18.868933 4.346410 -3.100779 106 1 0 19.950103 5.749498 -3.019226 107 1 0 20.305156 -1.340606 -1.441322 108 1 0 20.224236 0.309381 -2.070399 109 1 0 21.797800 -0.366677 -1.630097 110 1 0 19.374002 -2.599851 7.295148 111 1 0 18.595806 -1.699796 6.015990 112 1 0 16.290171 8.142370 6.707366 113 1 0 15.749708 6.491803 7.052960 114 1 0 16.361567 7.518482 8.368883 115 1 0 17.880082 6.838773 -2.895172 116 1 0 16.655301 6.928001 -1.622781 117 1 0 17.323549 8.424009 -2.315895 118 1 0 19.461272 -3.780224 1.882562 119 1 0 18.758254 -2.266936 2.378743 120 1 0 21.475065 -1.126474 6.177164 121 1 0 20.703982 -0.751156 7.727998 122 1 0 21.153271 -2.510911 0.487241 123 1 0 21.288073 -2.328628 2.251448 124 1 0 18.679362 4.058309 7.212370 125 1 0 18.224440 7.459299 1.829649 126 1 0 20.244345 2.363105 -1.473794 127 1 0 20.652326 -0.999905 3.920611 128 1 0 18.030365 5.834226 7.719661 129 1 0 18.283937 8.009048 -0.091503 130 6 0 15.438077 -2.394828 3.648393 131 8 0 14.536084 -2.071903 4.426554 132 6 0 16.251386 -3.670560 3.812850 133 1 0 15.614367 -4.422078 4.289421 134 1 0 16.610577 -4.037668 2.845804 135 1 0 17.138606 -3.533039 4.447206 136 7 0 13.670589 -2.048585 0.878218 137 1 0 14.514518 -2.604123 0.841019 138 1 0 12.845890 -2.348636 0.382812 139 6 0 21.166992 11.929917 0.628845 140 8 0 21.040514 12.055015 1.839894 141 6 0 21.083398 13.119725 -0.318076 142 1 0 21.615935 13.963205 0.128457 143 1 0 21.491885 12.913588 -1.312207 144 1 0 20.032554 13.413602 -0.426228 145 7 0 23.435799 9.609877 1.666284 146 1 0 24.177745 9.397467 2.338590 147 1 0 23.658906 10.119553 0.824121 148 6 0 22.220248 10.559812 6.110686 149 8 0 23.368784 10.571339 6.550063 150 6 0 21.596060 11.722545 5.359428 151 1 0 21.330296 11.436955 4.335178 152 1 0 20.674453 12.052800 5.855679 153 1 0 22.310674 12.545130 5.328883 154 7 0 26.118198 8.359669 5.677776 155 1 0 25.695925 7.993028 6.531864 156 1 0 26.561496 9.268516 5.741767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335024 0.0148975 0.0134040 Leave Link 202 at Tue Apr 1 19:55:30 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18751.7443409710 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 19:55:30 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75126 LenP2D= 218367. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1285 1285 1301 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 19:55:34 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 19:55:34 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.000267 -0.003571 0.002048 Rot= 1.000000 0.000022 -0.000046 -0.000027 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.002618 -0.000882 0.030568 Rot= 1.000000 -0.000287 -0.000433 -0.000172 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.64D-01 Max alpha theta= 5.030 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 19:55:37 2025, MaxMem= 4026531840 cpu: 56.3 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87343132138 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87343132138 IErMin= 1 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-03 BMatP= 4.00D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.050 Goal= None Shift= 0.000 GapD= 86.050 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.46D-05 MaxDP=1.36D-02 OVMax= 1.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.46D-05 CP: 1.00D+00 E= -5072.88082557407 Delta-E= -0.007394252687 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88082557407 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 4.00D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.441D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.439D-01 0.104D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.84D-03 DE=-7.39D-03 OVMax= 3.61D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 1.06D+00 E= -5072.88080021805 Delta-E= 0.000025356021 Rises=F Damp=F DIIS: error= 4.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88082557407 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 4.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 1.06D-04 IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 Coeff-Com: -0.473D-01 0.640D+00 0.407D+00 Coeff-En: 0.000D+00 0.552D+00 0.448D+00 Coeff: -0.148D-01 0.579D+00 0.435D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.18D-03 DE= 2.54D-05 OVMax= 3.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.45D-06 CP: 1.00D+00 1.08D+00 4.03D-01 E= -5072.88094642626 Delta-E= -0.000146208218 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88094642626 IErMin= 4 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.221D-01 0.249D+00 0.299D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.154D+00 0.846D+00 Coeff: -0.220D-01 0.248D+00 0.298D+00 0.475D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=6.90D-04 DE=-1.46D-04 OVMax= 1.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 1.08D+00 5.47D-01 5.23D-01 E= -5072.88097087018 Delta-E= -0.000024443914 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88097087018 IErMin= 5 ErrMin= 3.94D-05 ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 3.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-02 0.839D-01 0.149D+00 0.322D+00 0.454D+00 Coeff: -0.846D-02 0.839D-01 0.149D+00 0.322D+00 0.454D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.76D-04 DE=-2.44D-05 OVMax= 1.16D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.08D+00 5.36D-01 6.32D-01 4.81D-01 E= -5072.88097310787 Delta-E= -0.000002237688 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88097310787 IErMin= 6 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.284D-01 0.717D-01 0.183D+00 0.366D+00 0.354D+00 Coeff: -0.337D-02 0.284D-01 0.717D-01 0.183D+00 0.366D+00 0.354D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.06D-04 DE=-2.24D-06 OVMax= 4.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.08D+00 5.44D-01 6.28D-01 6.48D-01 CP: 4.37D-01 E= -5072.88097389468 Delta-E= -0.000000786818 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88097389468 IErMin= 7 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03-0.228D-02 0.169D-01 0.641D-01 0.194D+00 0.344D+00 Coeff-Com: 0.383D+00 Coeff: -0.335D-03-0.228D-02 0.169D-01 0.641D-01 0.194D+00 0.344D+00 Coeff: 0.383D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=1.08D-04 DE=-7.87D-07 OVMax= 2.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.99D-07 CP: 1.00D+00 1.08D+00 5.48D-01 6.28D-01 6.91D-01 CP: 4.95D-01 4.63D-01 E= -5072.88097406990 Delta-E= -0.000000175216 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88097406990 IErMin= 8 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-03-0.964D-02-0.302D-02 0.121D-01 0.865D-01 0.229D+00 Coeff-Com: 0.357D+00 0.327D+00 Coeff: 0.545D-03-0.964D-02-0.302D-02 0.121D-01 0.865D-01 0.229D+00 Coeff: 0.357D+00 0.327D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=5.19D-05 DE=-1.75D-07 OVMax= 1.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.08D+00 5.47D-01 6.39D-01 6.61D-01 CP: 5.99D-01 6.19D-01 5.15D-01 E= -5072.88097419976 Delta-E= -0.000000129858 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88097419976 IErMin= 9 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.574D-02-0.475D-02-0.288D-02 0.231D-01 0.886D-01 Coeff-Com: 0.161D+00 0.199D+00 0.541D+00 Coeff: 0.388D-03-0.574D-02-0.475D-02-0.288D-02 0.231D-01 0.886D-01 Coeff: 0.161D+00 0.199D+00 0.541D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.66D-05 DE=-1.30D-07 OVMax= 6.08D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.30D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.39D-01 6.75D-01 CP: 6.02D-01 6.83D-01 6.60D-01 1.08D+00 E= -5072.88097421210 Delta-E= -0.000000012340 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88097421210 IErMin=10 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 5.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-04-0.850D-03-0.230D-02-0.590D-02-0.119D-01-0.124D-01 Coeff-Com: -0.515D-02 0.312D-01 0.366D+00 0.642D+00 Coeff: 0.950D-04-0.850D-03-0.230D-02-0.590D-02-0.119D-01-0.124D-01 Coeff: -0.515D-02 0.312D-01 0.366D+00 0.642D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.06D-05 DE=-1.23D-08 OVMax= 6.51D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.39D-01 6.80D-01 CP: 6.25D-01 7.26D-01 7.68D-01 1.49D+00 1.08D+00 E= -5072.88097422086 Delta-E= -0.000000008760 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88097422086 IErMin=11 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.270D-02 0.101D-02-0.279D-02-0.219D-01-0.598D-01 Coeff-Com: -0.939D-01-0.885D-01-0.200D-01 0.492D+00 0.791D+00 Coeff: -0.149D-03 0.270D-02 0.101D-02-0.279D-02-0.219D-01-0.598D-01 Coeff: -0.939D-01-0.885D-01-0.200D-01 0.492D+00 0.791D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=3.73D-05 DE=-8.76D-09 OVMax= 8.02D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.41D-01 6.85D-01 CP: 6.41D-01 7.92D-01 8.95D-01 1.92D+00 1.74D+00 CP: 1.03D+00 E= -5072.88097422711 Delta-E= -0.000000006250 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88097422711 IErMin=12 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 9.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.286D-02 0.205D-02 0.386D-03-0.140D-01-0.480D-01 Coeff-Com: -0.819D-01-0.938D-01-0.188D+00 0.139D+00 0.704D+00 0.578D+00 Coeff: -0.180D-03 0.286D-02 0.205D-02 0.386D-03-0.140D-01-0.480D-01 Coeff: -0.819D-01-0.938D-01-0.188D+00 0.139D+00 0.704D+00 0.578D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.88D-08 MaxDP=2.62D-05 DE=-6.25D-09 OVMax= 5.65D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.41D-01 6.89D-01 CP: 6.51D-01 8.32D-01 9.91D-01 2.23D+00 2.07D+00 CP: 1.75D+00 7.31D-01 E= -5072.88097423086 Delta-E= -0.000000003751 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88097423086 IErMin=13 ErrMin= 3.91D-07 ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 6.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-04 0.104D-02 0.125D-02 0.183D-02-0.735D-03-0.104D-01 Coeff-Com: -0.223D-01-0.354D-01-0.153D+00-0.138D+00 0.197D+00 0.505D+00 Coeff-Com: 0.653D+00 Coeff: -0.778D-04 0.104D-02 0.125D-02 0.183D-02-0.735D-03-0.104D-01 Coeff: -0.223D-01-0.354D-01-0.153D+00-0.138D+00 0.197D+00 0.505D+00 Coeff: 0.653D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=1.89D-05 DE=-3.75D-09 OVMax= 4.04D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.08D+00 5.48D-01 6.42D-01 6.91D-01 CP: 6.60D-01 8.60D-01 1.05D+00 2.45D+00 2.38D+00 CP: 1.97D+00 1.20D+00 7.68D-01 E= -5072.88097423070 Delta-E= 0.000000000156 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88097423086 IErMin=14 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 2.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-06-0.143D-03 0.249D-03 0.112D-02 0.351D-02 0.666D-02 Coeff-Com: 0.840D-02 0.292D-02-0.497D-01-0.134D+00-0.713D-01 0.177D+00 Coeff-Com: 0.454D+00 0.602D+00 Coeff: -0.946D-06-0.143D-03 0.249D-03 0.112D-02 0.351D-02 0.666D-02 Coeff: 0.840D-02 0.292D-02-0.497D-01-0.134D+00-0.713D-01 0.177D+00 Coeff: 0.454D+00 0.602D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=7.00D-06 DE= 1.56D-10 OVMax= 1.48D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.03D-09 CP: 1.00D+00 1.08D+00 5.48D-01 6.42D-01 6.92D-01 CP: 6.62D-01 8.71D-01 1.07D+00 2.53D+00 2.48D+00 CP: 2.12D+00 1.26D+00 9.94D-01 6.55D-01 E= -5072.88097423131 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88097423131 IErMin=15 ErrMin= 8.07D-08 ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-05-0.221D-03 0.236D-04 0.556D-03 0.247D-02 0.574D-02 Coeff-Com: 0.820D-02 0.616D-02-0.164D-01-0.753D-01-0.719D-01 0.619D-01 Coeff-Com: 0.236D+00 0.411D+00 0.431D+00 Coeff: 0.829D-05-0.221D-03 0.236D-04 0.556D-03 0.247D-02 0.574D-02 Coeff: 0.820D-02 0.616D-02-0.164D-01-0.753D-01-0.719D-01 0.619D-01 Coeff: 0.236D+00 0.411D+00 0.431D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=1.01D-06 DE=-6.08D-10 OVMax= 2.14D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.03D-09 CP: 1.00D+00 1.08D+00 5.48D-01 6.42D-01 6.92D-01 CP: 6.62D-01 8.72D-01 1.08D+00 2.54D+00 2.50D+00 CP: 2.14D+00 1.29D+00 1.00D+00 7.68D-01 5.39D-01 E= -5072.88097423170 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.88097423170 IErMin=16 ErrMin= 2.62D-08 ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-05-0.113D-03-0.183D-04 0.187D-03 0.998D-03 0.252D-02 Coeff-Com: 0.375D-02 0.318D-02-0.319D-02-0.267D-01-0.328D-01 0.133D-01 Coeff-Com: 0.797D-01 0.161D+00 0.253D+00 0.545D+00 Coeff: 0.510D-05-0.113D-03-0.183D-04 0.187D-03 0.998D-03 0.252D-02 Coeff: 0.375D-02 0.318D-02-0.319D-02-0.267D-01-0.328D-01 0.133D-01 Coeff: 0.797D-01 0.161D+00 0.253D+00 0.545D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.38D-09 MaxDP=3.48D-07 DE=-3.93D-10 OVMax= 4.94D-07 SCF Done: E(RB3LYP) = -5072.88097423 A.U. after 16 cycles NFock= 16 Conv=0.14D-08 -V/T= 2.0158 KE= 4.994049532774D+03 PE=-4.948699802158D+04 EE= 2.066832317361D+04 Leave Link 502 at Tue Apr 1 20:01:53 2025, MaxMem= 4026531840 cpu: 6751.3 elap: 375.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 20:01:53 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75126 LenP2D= 218367. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 20:01:54 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 20:01:54 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 20:03:13 2025, MaxMem= 4026531840 cpu: 1413.9 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.98967133D+01 1.29220523D+00-1.33721950D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000582893 -0.000083413 0.000139545 2 1 -0.000028604 0.000182014 0.001204233 3 6 -0.000450164 0.000334186 -0.000378338 4 1 0.000153868 0.000141374 0.000218937 5 6 -0.000455169 0.000928476 -0.000699823 6 1 -0.000067817 0.000195850 0.000003052 7 1 0.000056336 -0.000191896 0.000070877 8 6 -0.000046214 0.000037342 0.000162288 9 1 0.000160669 0.000164576 0.000175512 10 1 -0.000052645 -0.000171856 0.000089914 11 16 -0.000100691 -0.000334930 0.000183176 12 6 0.000129837 -0.000232934 -0.000364443 13 1 0.000000123 -0.000055910 0.000060470 14 1 0.000057576 -0.000036317 0.000073557 15 1 -0.000034526 0.000047351 -0.000022224 16 6 0.000500564 0.001036487 -0.002095640 17 8 -0.000265261 0.000248342 0.000833502 18 7 0.000322486 -0.000102589 -0.000349537 19 1 0.000158968 -0.000005146 -0.000051438 20 6 0.000202822 -0.000141436 -0.000009279 21 1 0.000081232 0.000051214 0.000047345 22 6 -0.000595073 -0.000036094 0.000116321 23 1 -0.000026707 -0.000064937 -0.000093804 24 1 0.000057567 -0.000010660 0.000085998 25 16 0.000199743 0.000347591 -0.000116683 26 6 -0.001133424 -0.000559671 0.001276990 27 8 0.000360592 0.000076407 -0.000696078 28 7 0.000055068 0.000687254 0.000718975 29 1 0.000181934 -0.000249547 -0.000002960 30 6 0.000278700 0.000266251 0.000816189 31 1 0.000010886 -0.000078342 0.000105421 32 6 -0.000130756 -0.000128481 -0.000253825 33 1 0.000088713 -0.000018330 0.000035311 34 1 -0.000128479 0.000016140 -0.000034149 35 16 0.000140325 -0.000030319 0.000418054 36 6 -0.000161747 -0.000155399 -0.000442283 37 8 -0.000264545 -0.000027983 0.000528281 38 7 -0.000616967 0.000085510 0.000281380 39 1 -0.000072530 0.000138029 -0.000107771 40 6 0.000144860 0.000547264 0.000309668 41 1 -0.000004755 0.000079798 -0.000048870 42 6 0.000045760 0.000122280 0.000048045 43 1 -0.000032693 -0.000025346 -0.000065672 44 1 -0.000047794 0.000045251 -0.000006389 45 6 0.000043700 -0.000057213 0.000088247 46 7 -0.000050019 0.000081818 0.000023713 47 1 0.000011607 -0.000004172 -0.000016635 48 6 0.000011343 0.000051776 -0.000047812 49 1 -0.000003832 -0.000000153 0.000024667 50 7 -0.000039325 -0.000079502 0.000085705 51 6 0.000004254 0.000029792 -0.000031677 52 1 -0.000006573 -0.000006737 0.000020572 53 6 0.001967211 -0.001821244 -0.001491950 54 8 -0.001209240 0.000623522 0.000183953 55 26 -0.000340217 0.000157881 -0.000132548 56 6 0.000106083 -0.000173450 -0.000099043 57 6 0.000047366 0.000296625 0.000030918 58 6 -0.000045268 -0.000004430 0.000089063 59 6 -0.000001541 -0.000058610 -0.000018534 60 7 0.000398010 -0.000095493 0.000129406 61 6 0.000387273 0.000118922 -0.000039795 62 6 0.000336037 0.000458431 0.000447695 63 6 0.000267264 -0.001350597 0.000206768 64 6 -0.000561429 0.000593494 0.000016522 65 6 -0.001266218 0.001068432 -0.000737299 66 6 0.000010340 -0.000334478 -0.000176301 67 6 -0.000182367 0.000237716 -0.000138145 68 6 -0.000027269 -0.000007084 -0.000288867 69 8 -0.000162113 -0.000093513 0.000000590 70 8 -0.000565640 -0.000005953 -0.000266508 71 7 -0.000224680 -0.000006975 -0.000001007 72 6 0.000011359 -0.000007863 -0.000201210 73 6 0.000002571 0.000130514 0.000108604 74 6 0.000114757 0.000143462 -0.000016381 75 6 0.000431135 -0.000114887 -0.000018297 76 6 0.000070108 -0.000007653 -0.000020487 77 6 -0.000183449 -0.000279153 0.000092810 78 6 -0.000000842 0.000096175 -0.000055605 79 7 0.000138949 -0.000029700 0.000045755 80 6 0.000004967 -0.000025109 -0.000090447 81 6 -0.000154488 -0.000015588 0.000062195 82 6 0.000167929 0.000080294 0.000033471 83 6 -0.000114908 -0.000010285 -0.000152197 84 6 -0.000078903 0.000025065 -0.000077753 85 6 -0.000163330 -0.000133014 -0.000101813 86 6 -0.000000806 -0.000001210 -0.000044032 87 7 -0.000031683 -0.000169730 -0.000267222 88 6 0.000030136 0.000002734 0.000266406 89 6 0.000005468 0.000104291 -0.000110357 90 6 -0.000066704 0.000022021 0.000415131 91 6 -0.000301784 0.000067105 -0.000093960 92 6 0.000021362 -0.000009963 0.000002426 93 6 0.000138444 0.000020405 -0.000308535 94 6 -0.000184465 0.000152883 0.000221395 95 6 0.000509664 -0.000319392 0.000054653 96 8 -0.000255683 -0.000005989 -0.000148122 97 8 -0.000437592 0.000288121 0.000005919 98 1 -0.000002951 -0.000008691 -0.000000925 99 1 -0.000005580 0.000009209 0.000010314 100 1 0.000022235 0.000005877 -0.000006120 101 1 0.000062743 0.000055132 -0.000015169 102 1 0.000040893 0.000010871 -0.000019146 103 1 -0.000072170 0.000014831 0.000044345 104 1 0.000008555 0.000005817 0.000007784 105 1 0.000000306 0.000000797 0.000007436 106 1 0.000006070 -0.000032544 0.000003981 107 1 0.000650993 -0.000621190 0.000483523 108 1 0.000524904 -0.000083154 0.000171081 109 1 0.000100363 -0.000327558 -0.000040775 110 1 -0.000022083 0.000107106 -0.000042750 111 1 0.000016622 -0.000056458 -0.000113609 112 1 0.000007278 -0.000020087 0.000014064 113 1 -0.000018888 -0.000004563 0.000015706 114 1 -0.000008234 0.000000649 0.000009305 115 1 -0.000025725 -0.000002159 -0.000013070 116 1 0.000015463 -0.000023500 -0.000004415 117 1 0.000027496 -0.000019226 0.000024585 118 1 -0.000020185 0.000061098 -0.000065308 119 1 -0.000065374 -0.000012114 -0.000160163 120 1 0.000088911 0.000011102 0.000073122 121 1 -0.000012454 -0.000117206 -0.000011035 122 1 -0.000154827 0.000024310 -0.000092815 123 1 -0.000061010 0.000028676 0.000092347 124 1 0.000009797 0.000017810 0.000004611 125 1 -0.000018366 -0.000011450 -0.000001986 126 1 -0.000044449 0.000156930 0.000197214 127 1 0.000060536 0.000082811 -0.000061757 128 1 0.000050562 0.000046966 0.000006911 129 1 0.000064587 0.000095142 -0.000038354 130 6 0.001863184 -0.000010281 0.002758184 131 8 -0.000346491 -0.000525205 -0.000512897 132 6 -0.000558704 -0.000295323 -0.000319469 133 1 0.000016129 -0.000272508 -0.000060593 134 1 -0.000242456 -0.000164391 0.000133030 135 1 -0.000046950 0.000610901 -0.000101298 136 7 -0.001041110 -0.001273713 0.001028508 137 1 0.001500818 -0.000525125 -0.001488447 138 1 -0.000462842 0.000096975 -0.000324672 139 6 -0.001807920 -0.000001482 0.000448857 140 8 0.000789280 0.000071122 0.000133209 141 6 0.000144121 0.000324819 0.000257269 142 1 0.000156467 0.000086435 -0.000124183 143 1 0.000146183 -0.000070038 -0.000038733 144 1 0.000128764 -0.000184741 -0.000064953 145 7 0.000778236 0.000202654 0.000322527 146 1 -0.000121712 0.000187957 -0.000271028 147 1 0.000151907 0.000051366 0.000095034 148 6 0.001393949 -0.003827388 -0.003872687 149 8 -0.001026076 0.001862416 0.001043901 150 6 -0.001879577 -0.000681538 0.000315367 151 1 0.001202726 0.000043361 -0.000157915 152 1 0.000581216 0.000788979 0.000161299 153 1 0.000015883 0.000806306 0.000118377 154 7 -0.000236349 0.000572750 0.000449240 155 1 -0.000178129 0.000057734 -0.000009133 156 1 0.000021506 0.000012938 -0.000025608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003872687 RMS 0.000495181 Leave Link 716 at Tue Apr 1 20:03:13 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005050452 RMS 0.000691835 Search for a local minimum. Step number 61 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69183D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 57 58 61 59 DE= 1.44D-04 DEPred=-2.02D-04 R=-7.14D-01 Trust test=-7.14D-01 RLast= 3.20D-01 DXMaxT set to 3.64D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 ITU= 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72455. Iteration 1 RMS(Cart)= 0.01902283 RMS(Int)= 0.00021155 Iteration 2 RMS(Cart)= 0.00028310 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001000 ITry= 1 IFail=0 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 3.64D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98286 -0.00092 0.00042 0.00000 0.00042 1.98327 R2 2.73805 0.00195 0.00157 0.00000 0.00157 2.73962 R3 2.58250 0.00168 0.00088 0.00000 0.00088 2.58338 R4 2.06600 0.00022 0.00048 0.00000 0.00048 2.06647 R5 2.91610 0.00042 0.00010 0.00000 0.00010 2.91619 R6 2.92070 0.00073 0.00011 0.00000 0.00011 2.92080 R7 2.07558 -0.00013 -0.00030 0.00000 -0.00030 2.07528 R8 2.07239 -0.00019 -0.00033 0.00000 -0.00033 2.07207 R9 2.88893 -0.00090 0.00084 0.00000 0.00084 2.88977 R10 2.06140 0.00005 0.00020 0.00000 0.00020 2.06160 R11 2.06532 -0.00015 0.00009 0.00000 0.00009 2.06541 R12 3.48474 -0.00088 -0.00079 0.00000 -0.00079 3.48395 R13 3.44918 -0.00013 -0.00003 0.00000 -0.00003 3.44915 R14 4.74797 -0.00077 0.00123 0.00000 0.00123 4.74920 R15 2.06590 0.00001 -0.00003 0.00000 -0.00003 2.06587 R16 2.06345 0.00001 -0.00000 0.00000 -0.00000 2.06344 R17 2.06654 0.00001 0.00003 0.00000 0.00003 2.06658 R18 2.32142 0.00038 0.00001 0.00000 0.00001 2.32143 R19 2.57217 0.00186 0.00060 0.00000 0.00060 2.57277 R20 1.92017 0.00001 0.00008 0.00000 0.00008 1.92025 R21 2.76253 -0.00000 0.00096 0.00000 0.00096 2.76349 R22 2.59760 0.00054 0.00024 0.00000 0.00024 2.59784 R23 2.06889 -0.00005 0.00010 0.00000 0.00010 2.06899 R24 2.91862 0.00058 -0.00044 0.00000 -0.00044 2.91818 R25 2.90691 0.00057 -0.00021 0.00000 -0.00021 2.90669 R26 2.06894 0.00001 0.00007 0.00000 0.00007 2.06901 R27 2.06745 0.00004 0.00014 0.00000 0.00014 2.06759 R28 3.46262 0.00072 -0.00089 0.00000 -0.00089 3.46173 R29 3.59207 -0.00026 0.00022 0.00000 0.00022 3.59229 R30 2.33281 -0.00073 -0.00044 0.00000 -0.00044 2.33237 R31 2.54800 0.00085 0.00068 0.00000 0.00068 2.54867 R32 1.91419 -0.00018 -0.00056 0.00000 -0.00056 1.91363 R33 2.74765 0.00037 -0.00096 0.00000 -0.00096 2.74669 R34 2.58655 -0.00045 -0.00020 0.00000 -0.00020 2.58636 R35 2.07064 0.00007 -0.00016 0.00000 -0.00016 2.07047 R36 2.90556 0.00047 0.00068 0.00000 0.00068 2.90624 R37 2.91283 -0.00083 -0.00059 0.00000 -0.00059 2.91224 R38 2.06718 -0.00004 0.00030 0.00000 0.00030 2.06749 R39 2.06650 -0.00007 -0.00012 0.00000 -0.00012 2.06638 R40 3.47981 0.00026 -0.00046 0.00000 -0.00046 3.47935 R41 3.57366 0.00010 0.00018 0.00000 0.00018 3.57384 R42 2.33536 0.00017 0.00024 0.00000 0.00024 2.33560 R43 2.56280 -0.00008 -0.00008 0.00000 -0.00008 2.56272 R44 1.93231 0.00018 -0.00013 0.00000 -0.00013 1.93218 R45 2.75698 0.00026 0.00029 0.00000 0.00029 2.75727 R46 2.06789 -0.00009 -0.00012 0.00000 -0.00012 2.06776 R47 2.91236 -0.00066 0.00001 0.00000 0.00001 2.91237 R48 2.92014 -0.00012 -0.00023 0.00000 -0.00023 2.91991 R49 2.06219 0.00003 0.00007 0.00000 0.00007 2.06226 R50 2.07597 -0.00005 0.00002 0.00000 0.00002 2.07600 R51 2.82765 -0.00043 -0.00016 0.00000 -0.00016 2.82749 R52 2.62434 -0.00006 -0.00043 0.00000 -0.00043 2.62391 R53 2.59440 -0.00046 0.00021 0.00000 0.00021 2.59461 R54 1.90669 0.00001 0.00001 0.00000 0.00001 1.90670 R55 2.57184 0.00033 0.00002 0.00000 0.00002 2.57186 R56 2.04005 0.00000 -0.00002 0.00000 -0.00002 2.04003 R57 2.49407 0.00017 0.00011 0.00000 0.00011 2.49418 R58 2.60639 -0.00065 -0.00006 0.00000 -0.00005 2.60633 R59 3.84921 -0.00029 -0.00046 0.00000 -0.00046 3.84874 R60 2.03882 -0.00001 0.00006 0.00000 0.00006 2.03888 R61 2.33258 -0.00001 -0.00024 0.00000 -0.00024 2.33234 R62 2.56831 0.00028 0.00019 0.00000 0.00019 2.56850 R63 3.82090 -0.00013 -0.00049 0.00000 -0.00048 3.82042 R64 3.86073 0.00000 0.00060 0.00000 0.00060 3.86133 R65 3.84950 0.00010 0.00052 0.00000 0.00052 3.85002 R66 3.80936 -0.00038 0.00080 0.00000 0.00080 3.81016 R67 2.63890 0.00020 -0.00016 0.00000 -0.00016 2.63875 R68 2.63369 0.00065 -0.00007 0.00000 -0.00007 2.63362 R69 2.06192 -0.00008 -0.00022 0.00000 -0.00022 2.06170 R70 2.62102 0.00072 -0.00014 0.00000 -0.00014 2.62087 R71 2.64552 -0.00015 0.00027 0.00000 0.00027 2.64580 R72 2.05003 -0.00023 -0.00009 0.00000 -0.00009 2.04994 R73 2.64063 -0.00109 -0.00028 0.00000 -0.00028 2.64035 R74 2.63612 -0.00155 0.00035 0.00000 0.00035 2.63647 R75 2.05090 -0.00001 -0.00001 0.00000 -0.00001 2.05089 R76 2.64340 0.00023 0.00019 0.00000 0.00019 2.64358 R77 2.62454 0.00037 -0.00047 0.00000 -0.00047 2.62406 R78 2.05024 0.00001 -0.00001 0.00000 -0.00001 2.05023 R79 2.59028 -0.00020 -0.00023 0.00000 -0.00023 2.59005 R80 2.59787 0.00057 -0.00034 0.00000 -0.00034 2.59753 R81 2.76932 0.00048 -0.00115 0.00000 -0.00115 2.76817 R82 2.58623 -0.00061 0.00028 0.00000 0.00028 2.58651 R83 2.84222 -0.00011 0.00041 0.00000 0.00041 2.84264 R84 2.75752 0.00057 0.00168 0.00000 0.00168 2.75921 R85 2.83810 0.00011 0.00008 0.00000 0.00008 2.83818 R86 2.07143 0.00027 -0.00062 0.00000 -0.00062 2.07081 R87 2.07409 -0.00041 -0.00165 0.00000 -0.00165 2.07244 R88 2.08004 0.00012 0.00207 0.00000 0.00207 2.08211 R89 2.92449 0.00073 0.00099 0.00000 0.00099 2.92548 R90 2.06882 -0.00000 -0.00040 0.00000 -0.00040 2.06842 R91 2.07222 0.00003 0.00008 0.00000 0.00008 2.07230 R92 2.93372 0.00089 0.00025 0.00000 0.00025 2.93397 R93 2.07587 -0.00008 -0.00038 0.00000 -0.00038 2.07550 R94 2.06813 -0.00009 -0.00014 0.00000 -0.00014 2.06799 R95 2.36291 -0.00006 0.00106 0.00000 0.00106 2.36398 R96 2.42153 0.00052 -0.00198 0.00000 -0.00198 2.41955 R97 2.59020 -0.00029 -0.00031 0.00000 -0.00031 2.58989 R98 2.59041 -0.00081 -0.00011 0.00000 -0.00011 2.59030 R99 2.73212 0.00111 0.00018 0.00000 0.00018 2.73231 R100 2.60987 0.00036 -0.00009 0.00000 -0.00009 2.60979 R101 2.83939 0.00002 0.00012 0.00000 0.00012 2.83951 R102 2.75551 -0.00177 0.00018 0.00000 0.00018 2.75570 R103 2.82680 -0.00023 0.00031 0.00000 0.00031 2.82711 R104 2.07047 0.00000 -0.00007 0.00000 -0.00007 2.07040 R105 2.07834 -0.00000 0.00004 0.00000 0.00004 2.07838 R106 2.06755 -0.00003 -0.00006 0.00000 -0.00006 2.06749 R107 2.90144 0.00002 -0.00026 0.00000 -0.00026 2.90118 R108 2.06423 0.00001 0.00010 0.00000 0.00010 2.06433 R109 2.06613 0.00000 0.00009 0.00000 0.00009 2.06622 R110 2.06995 -0.00000 -0.00009 0.00000 -0.00009 2.06986 R111 2.07283 -0.00003 0.00001 0.00000 0.00001 2.07283 R112 2.59721 -0.00053 0.00005 0.00000 0.00005 2.59726 R113 2.58119 0.00026 0.00003 0.00000 0.00003 2.58122 R114 2.73664 -0.00105 -0.00056 0.00000 -0.00056 2.73607 R115 2.60459 -0.00072 0.00045 0.00000 0.00045 2.60504 R116 2.83903 0.00012 0.00015 0.00000 0.00015 2.83918 R117 2.75760 0.00070 -0.00035 0.00000 -0.00035 2.75724 R118 2.83138 -0.00058 0.00004 0.00000 0.00004 2.83142 R119 2.07503 0.00008 0.00002 0.00000 0.00002 2.07505 R120 2.07847 -0.00003 0.00005 0.00000 0.00005 2.07852 R121 2.06573 0.00005 0.00030 0.00000 0.00030 2.06603 R122 2.90270 0.00001 0.00011 0.00000 0.00011 2.90281 R123 2.06266 -0.00003 -0.00015 0.00000 -0.00015 2.06250 R124 2.06631 -0.00003 0.00001 0.00000 0.00001 2.06632 R125 2.07013 0.00001 0.00002 0.00000 0.00002 2.07014 R126 2.07265 0.00001 0.00002 0.00000 0.00002 2.07267 R127 2.58728 0.00038 0.00051 0.00000 0.00051 2.58778 R128 2.59043 -0.00012 -0.00071 0.00000 -0.00071 2.58972 R129 2.75682 0.00007 -0.00027 0.00000 -0.00027 2.75655 R130 2.58461 0.00015 0.00006 0.00000 0.00006 2.58467 R131 2.83456 -0.00000 0.00014 0.00000 0.00014 2.83470 R132 2.77288 -0.00002 0.00018 0.00000 0.00018 2.77306 R133 2.83741 -0.00021 0.00034 0.00000 0.00034 2.83775 R134 2.07815 -0.00001 0.00000 0.00000 0.00000 2.07815 R135 2.07710 0.00001 -0.00002 0.00000 -0.00002 2.07708 R136 2.06750 -0.00000 -0.00004 0.00000 -0.00004 2.06745 R137 2.93171 0.00011 -0.00032 0.00000 -0.00032 2.93140 R138 2.07540 0.00004 -0.00012 0.00000 -0.00012 2.07528 R139 2.07527 -0.00002 0.00008 0.00000 0.00008 2.07535 R140 2.97431 0.00002 0.00021 0.00000 0.00021 2.97452 R141 2.07485 -0.00009 0.00035 0.00000 0.00035 2.07519 R142 2.07270 0.00000 -0.00033 0.00000 -0.00033 2.07238 R143 2.36481 0.00018 0.00032 0.00000 0.00032 2.36513 R144 2.39329 -0.00033 -0.00073 0.00000 -0.00073 2.39256 R145 2.33242 -0.00021 -0.00020 0.00000 -0.00020 2.33222 R146 2.87587 -0.00038 -0.00123 0.00000 -0.00123 2.87464 R147 2.06810 0.00015 -0.00017 0.00000 -0.00017 2.06793 R148 2.06920 -0.00014 0.00042 0.00000 0.00042 2.06961 R149 2.07739 -0.00002 0.00014 0.00000 0.00014 2.07753 R150 1.91061 0.00160 -0.00002 0.00000 -0.00002 1.91059 R151 1.90440 0.00051 0.00031 0.00000 0.00031 1.90471 R152 2.31311 0.00006 -0.00003 0.00000 -0.00003 2.31308 R153 2.87790 0.00007 -0.00015 0.00000 -0.00015 2.87776 R154 2.06530 0.00009 -0.00020 0.00000 -0.00020 2.06510 R155 2.06806 0.00010 0.00006 0.00000 0.00006 2.06812 R156 2.07210 -0.00017 0.00018 0.00000 0.00018 2.07228 R157 1.93418 -0.00031 -0.00022 0.00000 -0.00022 1.93396 R158 1.90739 -0.00002 -0.00012 0.00000 -0.00012 1.90728 R159 2.32392 -0.00057 -0.00020 0.00000 -0.00020 2.32372 R160 2.86961 0.00055 0.00006 0.00000 0.00006 2.86967 R161 2.07119 -0.00016 -0.00006 0.00000 -0.00006 2.07113 R162 2.07414 -0.00018 -0.00040 0.00000 -0.00040 2.07373 R163 2.05993 0.00062 0.00006 0.00000 0.00006 2.05999 R164 1.92919 0.00005 -0.00017 0.00000 -0.00017 1.92902 R165 1.91470 0.00002 -0.00020 0.00000 -0.00020 1.91451 A1 2.05660 0.00032 0.00444 0.00000 0.00458 2.06118 A2 2.08271 -0.00077 0.00630 0.00000 0.00644 2.08915 A3 2.09388 0.00067 0.00242 0.00000 0.00256 2.09643 A4 1.91917 -0.00157 -0.00086 0.00000 -0.00086 1.91831 A5 1.92176 0.00089 -0.00001 0.00000 -0.00000 1.92176 A6 1.96861 0.00123 -0.00000 0.00000 -0.00000 1.96861 A7 1.94648 0.00012 -0.00120 0.00000 -0.00120 1.94528 A8 1.85377 0.00065 -0.00071 0.00000 -0.00071 1.85305 A9 1.85276 -0.00130 0.00284 0.00000 0.00284 1.85560 A10 1.87193 0.00124 0.00050 0.00000 0.00050 1.87243 A11 1.89326 0.00041 0.00012 0.00000 0.00012 1.89338 A12 2.03830 -0.00282 -0.00312 0.00000 -0.00312 2.03517 A13 1.87194 -0.00041 0.00171 0.00000 0.00171 1.87365 A14 1.83879 -0.00034 0.00145 0.00000 0.00145 1.84024 A15 1.94107 0.00202 -0.00019 0.00000 -0.00019 1.94088 A16 1.91849 -0.00147 0.00115 0.00000 0.00115 1.91964 A17 1.91286 -0.00043 -0.00027 0.00000 -0.00027 1.91259 A18 2.05944 0.00390 -0.00008 0.00000 -0.00008 2.05936 A19 1.87590 0.00043 -0.00180 0.00000 -0.00180 1.87410 A20 1.82609 -0.00185 0.00016 0.00000 0.00017 1.82625 A21 1.86177 -0.00081 0.00062 0.00000 0.00062 1.86240 A22 1.75175 0.00181 -0.00145 0.00000 -0.00145 1.75029 A23 1.87123 -0.00325 -0.00025 0.00000 -0.00025 1.87098 A24 1.87366 0.00151 -0.00085 0.00000 -0.00085 1.87280 A25 1.92979 -0.00011 -0.00013 0.00000 -0.00013 1.92966 A26 1.86389 -0.00016 -0.00041 0.00000 -0.00041 1.86348 A27 1.92936 0.00015 0.00018 0.00000 0.00018 1.92953 A28 1.91231 0.00008 0.00011 0.00000 0.00011 1.91242 A29 1.92668 0.00002 0.00028 0.00000 0.00028 1.92695 A30 1.90054 0.00002 -0.00005 0.00000 -0.00005 1.90048 A31 2.14678 -0.00107 -0.00131 0.00000 -0.00131 2.14547 A32 1.98494 0.00122 0.00094 0.00000 0.00094 1.98588 A33 2.14697 -0.00012 -0.00019 0.00000 -0.00019 2.14678 A34 1.98436 0.00025 -0.00089 0.00000 -0.00089 1.98347 A35 2.03255 0.00030 -0.00051 0.00000 -0.00051 2.03204 A36 2.10005 -0.00053 0.00018 0.00000 0.00018 2.10022 A37 1.93285 -0.00004 -0.00003 0.00000 -0.00003 1.93283 A38 1.90747 0.00079 -0.00090 0.00000 -0.00090 1.90657 A39 1.97194 -0.00031 0.00028 0.00000 0.00028 1.97221 A40 1.92098 -0.00034 -0.00031 0.00000 -0.00031 1.92067 A41 1.84247 -0.00010 0.00014 0.00000 0.00014 1.84260 A42 1.88673 -0.00004 0.00087 0.00000 0.00087 1.88761 A43 1.91258 0.00018 -0.00030 0.00000 -0.00030 1.91227 A44 1.91491 -0.00111 0.00020 0.00000 0.00020 1.91511 A45 2.00244 0.00206 -0.00075 0.00000 -0.00075 2.00170 A46 1.88304 0.00016 -0.00004 0.00000 -0.00004 1.88300 A47 1.86513 -0.00060 0.00004 0.00000 0.00004 1.86517 A48 1.88172 -0.00075 0.00089 0.00000 0.00089 1.88261 A49 1.76389 -0.00505 -0.00154 0.00000 -0.00154 1.76235 A50 2.08105 -0.00010 -0.00008 0.00000 -0.00008 2.08097 A51 2.02929 0.00035 0.00053 0.00000 0.00053 2.02982 A52 2.16826 -0.00025 -0.00023 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-0.01772 -2.16524 D453 -0.04481 0.00041 -0.01647 0.00000 -0.01647 -0.06128 Item Value Threshold Converged? Maximum Force 0.005050 0.002500 NO RMS Force 0.000692 0.001667 YES Maximum Displacement 0.178697 0.010000 NO RMS Displacement 0.019049 0.006667 NO Predicted change in Energy=-2.571933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 20:03:13 2025, MaxMem= 4026531840 cpu: 5.9 elap: 0.4 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.779652 -1.638444 2.561930 2 1 0 16.436760 -2.029616 1.843146 3 6 0 14.987373 -0.478513 2.203311 4 1 0 14.767052 0.112620 3.096524 5 6 0 15.726183 0.360283 1.139357 6 1 0 15.945051 -0.305110 0.293563 7 1 0 15.044745 1.138427 0.775454 8 6 0 17.074433 0.953621 1.549994 9 1 0 17.684086 0.191721 2.037848 10 1 0 17.615633 1.284092 0.659784 11 16 0 17.072907 2.372907 2.726679 12 6 0 16.113268 3.592116 1.765420 13 1 0 15.065974 3.286720 1.694567 14 1 0 16.182200 4.540799 2.301662 15 1 0 16.542219 3.717613 0.767332 16 6 0 13.620318 -0.854213 1.587713 17 8 0 12.632511 -0.127648 1.661373 18 7 0 21.403604 10.713671 0.019174 19 1 0 21.176526 10.649519 -0.969201 20 6 0 21.169010 9.472817 0.756599 21 1 0 20.177354 9.479053 1.220606 22 6 0 21.293544 8.275086 -0.210144 23 1 0 22.305723 8.243559 -0.626370 24 1 0 21.125079 7.341466 0.334905 25 16 0 20.136147 8.313887 -1.629531 26 6 0 22.163698 9.262427 1.910834 27 8 0 21.782363 8.697129 2.939602 28 7 0 21.408703 9.433060 6.200866 29 1 0 20.443160 9.452167 5.896191 30 6 0 21.819424 8.329738 7.053279 31 1 0 22.066727 8.703300 8.053148 32 6 0 20.716219 7.261730 7.139806 33 1 0 20.545822 6.813374 6.156482 34 1 0 21.048843 6.476130 7.823837 35 16 0 19.116181 7.974076 7.707640 36 6 0 23.117655 7.665503 6.554927 37 8 0 23.973131 7.272098 7.355525 38 7 0 23.222654 7.499573 5.213083 39 1 0 22.583155 7.983447 4.578782 40 6 0 24.442824 6.950130 4.631514 41 1 0 24.827652 6.220432 5.350367 42 6 0 24.195415 6.276860 3.267448 43 1 0 23.873323 7.036640 2.553354 44 1 0 25.165206 5.914101 2.900344 45 6 0 23.191134 5.167762 3.275954 46 7 0 23.500850 3.846865 3.571373 47 1 0 24.411633 3.482200 3.807043 48 6 0 22.363518 3.106828 3.466212 49 1 0 22.314258 2.041505 3.633733 50 7 0 21.345583 3.875452 3.127009 51 6 0 21.844731 5.155582 3.007253 52 1 0 21.205947 5.986248 2.750275 53 6 0 25.451241 8.115659 4.521381 54 8 0 25.626536 8.764388 3.486139 55 26 0 19.433535 3.223460 2.868170 56 6 0 20.361200 0.016118 3.656417 57 6 0 20.058429 2.581215 -0.424623 58 6 0 18.515354 6.441089 2.070950 59 6 0 18.849210 3.864571 6.160421 60 7 0 20.088893 1.621953 1.822768 61 6 0 20.332440 0.361878 2.303843 62 6 0 20.580393 -0.581919 1.211341 63 6 0 20.548747 0.158291 0.060478 64 6 0 20.239846 1.528360 0.459739 65 6 0 20.735504 -0.334427 -1.345957 66 6 0 20.685373 -2.073771 1.373059 67 6 0 19.300463 -2.741296 1.554823 68 6 0 18.417142 -2.778493 0.278544 69 8 0 18.984134 -2.951685 -0.823014 70 8 0 17.154842 -2.671211 0.464120 71 7 0 19.297117 4.314241 1.145736 72 6 0 19.625416 3.875035 -0.110299 73 6 0 19.446498 4.927109 -1.085842 74 6 0 18.996235 6.030209 -0.387484 75 6 0 18.917289 5.624377 1.010932 76 6 0 19.714564 4.786971 -2.557682 77 6 0 18.642315 7.388994 -0.903804 78 6 0 17.560225 7.406788 -1.992713 79 7 0 18.749808 4.831773 3.915366 80 6 0 18.447554 6.075985 3.415781 81 6 0 18.078294 6.980710 4.484164 82 6 0 18.153907 6.250654 5.651057 83 6 0 18.590442 4.911695 5.269602 84 6 0 17.741121 8.431395 4.286366 85 6 0 17.896463 6.680427 7.063143 86 6 0 16.490818 7.243395 7.321660 87 7 0 19.587832 2.154861 4.570980 88 6 0 19.320663 2.598729 5.838595 89 6 0 19.614621 1.560666 6.820341 90 6 0 20.068290 0.474027 6.124544 91 6 0 20.028494 0.864755 4.710638 92 6 0 19.423682 1.712822 8.300399 93 6 0 20.528141 -0.855585 6.649608 94 6 0 19.580538 -2.051335 6.369359 95 6 0 20.118126 -3.084383 5.310379 96 8 0 19.363655 -4.063054 5.111857 97 8 0 21.235419 -2.822842 4.775376 98 1 0 19.993783 2.560805 8.706942 99 1 0 18.369067 1.883574 8.558750 100 1 0 19.746145 0.812489 8.831774 101 1 0 18.479404 8.918638 3.635763 102 1 0 16.757176 8.569490 3.814586 103 1 0 17.733487 8.975157 5.234817 104 1 0 20.569600 4.127817 -2.744193 105 1 0 18.857375 4.353089 -3.093035 106 1 0 19.941896 5.753784 -3.016567 107 1 0 20.355430 -1.359051 -1.426695 108 1 0 20.184866 0.281266 -2.067375 109 1 0 21.794684 -0.315042 -1.648843 110 1 0 19.392303 -2.610499 7.295548 111 1 0 18.596823 -1.704090 6.031164 112 1 0 16.288334 8.132645 6.718447 113 1 0 15.749096 6.480843 7.060085 114 1 0 16.359206 7.505231 8.378598 115 1 0 17.866370 6.844402 -2.879003 116 1 0 16.652241 6.939099 -1.597032 117 1 0 17.318926 8.432302 -2.298123 118 1 0 19.466821 -3.775175 1.886022 119 1 0 18.761862 -2.260874 2.377422 120 1 0 21.481384 -1.130882 6.178900 121 1 0 20.708075 -0.754624 7.728281 122 1 0 21.154845 -2.509375 0.485417 123 1 0 21.293680 -2.326543 2.249775 124 1 0 18.677203 4.049963 7.215469 125 1 0 18.231106 7.462552 1.839307 126 1 0 20.236602 2.367470 -1.473105 127 1 0 20.665808 -0.998347 3.917897 128 1 0 18.030379 5.824116 7.726479 129 1 0 18.296163 8.017700 -0.080250 130 6 0 15.437241 -2.393617 3.648822 131 8 0 14.539870 -2.066044 4.430209 132 6 0 16.248127 -3.670215 3.812524 133 1 0 15.614931 -4.417977 4.299767 134 1 0 16.596675 -4.044398 2.844047 135 1 0 17.143218 -3.530313 4.435326 136 7 0 13.646388 -1.997641 0.849168 137 1 0 14.486262 -2.557864 0.794706 138 1 0 12.807574 -2.291985 0.374122 139 6 0 21.183450 11.930478 0.619811 140 8 0 21.050307 12.056590 1.830022 141 6 0 21.102798 13.118873 -0.329010 142 1 0 21.618128 13.968604 0.125531 143 1 0 21.530043 12.915943 -1.315922 144 1 0 20.050598 13.400521 -0.455846 145 7 0 23.442302 9.617654 1.670049 146 1 0 24.182220 9.403962 2.344004 147 1 0 23.666314 10.134403 0.832522 148 6 0 22.186213 10.552970 6.080632 149 8 0 23.325243 10.593868 6.542157 150 6 0 21.556529 11.693713 5.300733 151 1 0 21.336235 11.394854 4.269539 152 1 0 20.609798 12.003509 5.761117 153 1 0 22.250148 12.534576 5.288008 154 7 0 26.112607 8.372689 5.680663 155 1 0 25.692546 8.004912 6.535244 156 1 0 26.552470 9.283320 5.741244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0334867 0.0149080 0.0134181 Leave Link 202 at Tue Apr 1 20:03:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18754.0683022767 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 20:03:13 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75169 LenP2D= 218456. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1285 1291 1301 1303 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 20:03:17 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 20:03:17 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.000265 -0.001088 0.001993 Rot= 1.000000 -0.000003 -0.000034 -0.000010 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000002 0.002483 -0.000053 Rot= 1.000000 -0.000025 0.000013 0.000016 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.75D-01 Max alpha theta= 1.667 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 20:03:20 2025, MaxMem= 4026531840 cpu: 55.3 elap: 3.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88114162311 DIIS: error= 2.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88114162311 IErMin= 1 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 85.828 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=1.25D-04 OVMax= 9.88D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 E= -5072.88114170979 Delta-E= -0.000000086682 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88114170979 IErMin= 2 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D+00 0.522D+00 Coeff: 0.478D+00 0.522D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=1.04D-04 DE=-8.67D-08 OVMax= 8.29D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.99D-07 CP: 1.00D+00 8.01D-01 E= -5072.88114185846 Delta-E= -0.000000148673 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88114185846 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 2.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-01 0.344D+00 0.613D+00 Coeff: 0.439D-01 0.344D+00 0.613D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=5.40D-05 DE=-1.49D-07 OVMax= 5.31D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 8.90D-01 5.94D-01 E= -5072.88114190463 Delta-E= -0.000000046166 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88114190463 IErMin= 4 ErrMin= 4.74D-06 ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 7.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.188D+00 0.411D+00 0.413D+00 Coeff: -0.115D-01 0.188D+00 0.411D+00 0.413D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=1.46D-05 DE=-4.62D-08 OVMax= 2.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 8.87D-01 6.75D-01 4.08D-01 E= -5072.88114191398 Delta-E= -0.000000009346 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88114191398 IErMin= 5 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.125D+00 0.278D+00 0.311D+00 0.297D+00 Coeff: -0.105D-01 0.125D+00 0.278D+00 0.311D+00 0.297D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=8.18D-06 DE=-9.35D-09 OVMax= 1.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 8.88D-01 6.74D-01 4.46D-01 3.55D-01 E= -5072.88114191426 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 9.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88114191426 IErMin= 6 ErrMin= 9.95D-07 ErrMax= 9.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-02 0.553D-01 0.125D+00 0.160D+00 0.307D+00 0.359D+00 Coeff: -0.626D-02 0.553D-01 0.125D+00 0.160D+00 0.307D+00 0.359D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.47D-06 DE=-2.80D-10 OVMax= 5.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.09D-09 CP: 1.00D+00 8.89D-01 6.71D-01 4.52D-01 4.87D-01 CP: 4.69D-01 E= -5072.88114191629 Delta-E= -0.000000002034 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88114191629 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 5.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.194D-01 0.441D-01 0.641D-01 0.164D+00 0.240D+00 Coeff-Com: 0.471D+00 Coeff: -0.268D-02 0.194D-01 0.441D-01 0.641D-01 0.164D+00 0.240D+00 Coeff: 0.471D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=5.03D-07 DE=-2.03D-09 OVMax= 1.69D-06 SCF Done: E(RB3LYP) = -5072.88114192 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0158 KE= 4.994046880930D+03 PE=-4.949165457451D+04 EE= 2.067065824939D+04 Leave Link 502 at Tue Apr 1 20:06:03 2025, MaxMem= 4026531840 cpu: 2932.3 elap: 163.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 20:06:04 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75169 LenP2D= 218456. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 20:06:04 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 20:06:04 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 20:07:23 2025, MaxMem= 4026531840 cpu: 1414.3 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.98705363D+01 1.26060222D+00-1.33960412D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001031414 0.000486660 0.000710052 2 1 -0.000961937 -0.000278111 0.001120319 3 6 -0.000275445 -0.000375914 0.000103302 4 1 -0.000065926 0.000059757 0.000071471 5 6 -0.000229142 0.000584915 -0.000095161 6 1 -0.000026246 0.000335539 -0.000099958 7 1 0.000081139 -0.000056705 -0.000063055 8 6 0.000072526 -0.000182893 -0.000200870 9 1 0.000004469 0.000088720 0.000188481 10 1 -0.000135906 -0.000082805 0.000125540 11 16 -0.000113115 -0.000131623 -0.000087014 12 6 0.000118004 -0.000098928 -0.000223800 13 1 -0.000001641 -0.000029781 0.000044360 14 1 0.000020679 0.000002400 0.000055346 15 1 -0.000019954 0.000026940 -0.000006986 16 6 0.000210285 0.002161752 -0.002318574 17 8 -0.000304788 -0.000124747 0.000842115 18 7 0.000302215 -0.000284903 -0.000195101 19 1 0.000228794 0.000071358 -0.000033123 20 6 0.000199901 0.000082744 -0.000073415 21 1 0.000106014 0.000063655 0.000052801 22 6 -0.000399914 -0.000101019 0.000246550 23 1 0.000013339 -0.000077928 -0.000056570 24 1 -0.000002534 0.000032206 0.000036915 25 16 0.000067385 0.000274747 -0.000153019 26 6 -0.000340278 -0.000102479 0.000710440 27 8 0.000144797 -0.000062098 -0.000295093 28 7 -0.000049527 0.000691855 0.000547494 29 1 0.000031611 -0.000173492 0.000038045 30 6 0.000054129 0.000141560 0.000641890 31 1 -0.000043653 -0.000107982 0.000078946 32 6 -0.000039505 -0.000136696 -0.000275640 33 1 0.000032406 -0.000000432 0.000055063 34 1 -0.000094737 -0.000006311 -0.000022488 35 16 0.000059378 0.000050850 0.000358950 36 6 0.000261617 0.000291132 -0.000243371 37 8 -0.000234347 -0.000179986 0.000200536 38 7 -0.000403974 -0.000094357 0.000090183 39 1 -0.000023744 0.000068396 -0.000082115 40 6 0.000079669 0.000286164 0.000210347 41 1 0.000012269 0.000010625 -0.000042344 42 6 0.000072285 0.000092776 -0.000000389 43 1 -0.000013307 0.000013278 -0.000007456 44 1 -0.000046580 0.000017808 -0.000017460 45 6 -0.000051842 0.000036380 -0.000034106 46 7 -0.000024400 -0.000082598 0.000069673 47 1 0.000015483 0.000025066 -0.000001571 48 6 0.000047641 0.000106680 -0.000050262 49 1 -0.000007177 0.000000940 -0.000006955 50 7 -0.000025436 -0.000081822 0.000108775 51 6 0.000033180 0.000031687 -0.000033680 52 1 0.000009801 -0.000031160 -0.000003676 53 6 0.000930875 -0.000786035 -0.000578958 54 8 -0.000507496 0.000269047 0.000061501 55 26 -0.000372487 0.000101557 -0.000036183 56 6 0.000113072 -0.000157873 -0.000130648 57 6 -0.000066480 0.000289302 -0.000161585 58 6 -0.000086275 -0.000018654 0.000232957 59 6 -0.000043036 0.000034067 0.000058426 60 7 0.000401729 0.000049923 0.000353293 61 6 0.000219763 0.000145444 0.000200891 62 6 0.000388544 0.000085706 -0.000284332 63 6 -0.000078008 -0.000902872 0.000344182 64 6 -0.000281966 0.000125239 -0.000100260 65 6 0.000484958 0.000511944 -0.000071422 66 6 -0.000240894 -0.000216029 0.000002631 67 6 0.000000984 0.000227743 -0.000129892 68 6 0.001418938 0.000314331 -0.000895184 69 8 -0.000455647 -0.000092396 0.000337539 70 8 -0.001279911 0.000083399 -0.000159354 71 7 -0.000072517 -0.000071739 0.000176687 72 6 0.000085245 -0.000045408 -0.000127179 73 6 -0.000054909 -0.000002973 0.000077871 74 6 0.000081979 0.000154488 -0.000105002 75 6 0.000234248 -0.000058230 -0.000187183 76 6 0.000050869 0.000031093 0.000009335 77 6 -0.000024008 -0.000222292 0.000136062 78 6 0.000011960 0.000057692 -0.000096469 79 7 0.000113768 -0.000098728 0.000178240 80 6 0.000025361 -0.000158574 -0.000353556 81 6 -0.000198377 0.000028450 0.000188002 82 6 0.000170472 0.000215233 -0.000039843 83 6 -0.000041641 -0.000039192 -0.000143832 84 6 -0.000085031 0.000050772 -0.000016760 85 6 -0.000145058 -0.000105290 -0.000039781 86 6 -0.000004229 -0.000013261 -0.000062152 87 7 -0.000050638 0.000127771 -0.000090863 88 6 0.000229517 -0.000006998 0.000020955 89 6 -0.000112407 0.000073230 -0.000028494 90 6 0.000014788 0.000059958 0.000404167 91 6 -0.000370562 -0.000172866 -0.000052952 92 6 -0.000011882 -0.000032438 -0.000013478 93 6 0.000213169 0.000074642 -0.000162725 94 6 -0.000132149 -0.000036229 0.000408799 95 6 -0.000057290 0.000163097 -0.000427768 96 8 -0.000005674 -0.000010307 0.000206580 97 8 0.000041551 0.000164107 -0.000041144 98 1 -0.000004462 -0.000013377 -0.000006564 99 1 -0.000006496 -0.000003096 0.000002343 100 1 0.000021716 -0.000007983 -0.000013172 101 1 0.000072307 0.000037448 0.000003556 102 1 0.000041963 0.000003148 -0.000028190 103 1 -0.000024457 -0.000020688 0.000012829 104 1 0.000025060 -0.000003094 -0.000004142 105 1 0.000015848 -0.000006493 0.000013926 106 1 0.000000254 -0.000010775 0.000019329 107 1 -0.000121275 -0.000183386 -0.000021655 108 1 -0.000155061 0.000042852 -0.000048806 109 1 -0.000272693 -0.000175191 0.000125256 110 1 -0.000102296 0.000126688 -0.000041684 111 1 -0.000039728 -0.000165425 -0.000186415 112 1 0.000001477 -0.000010046 0.000007985 113 1 -0.000015756 -0.000000540 0.000010477 114 1 0.000019502 -0.000012841 -0.000007331 115 1 -0.000011769 0.000008813 -0.000006347 116 1 -0.000038169 -0.000006545 -0.000018443 117 1 0.000026658 -0.000022007 0.000043023 118 1 -0.000143431 -0.000004527 0.000060513 119 1 -0.000100504 -0.000063841 -0.000098251 120 1 0.000067826 -0.000037419 0.000029934 121 1 0.000042449 -0.000088307 -0.000028325 122 1 0.000051511 0.000037850 -0.000059094 123 1 -0.000064835 -0.000011207 0.000003393 124 1 0.000032845 0.000012291 0.000007132 125 1 -0.000006041 -0.000020176 0.000002801 126 1 0.000067278 -0.000016789 0.000109764 127 1 -0.000045471 0.000027078 -0.000002277 128 1 0.000026477 0.000010995 0.000029800 129 1 0.000011559 0.000040150 -0.000050664 130 6 0.001258540 -0.000142886 0.000895351 131 8 -0.000363583 -0.000247374 -0.000137614 132 6 -0.000021050 -0.000315124 -0.000454082 133 1 -0.000036460 -0.000193040 0.000055135 134 1 -0.000330502 -0.000012903 0.000170617 135 1 -0.000082674 0.000451693 0.000060275 136 7 -0.000402301 -0.001116725 0.001433511 137 1 0.001362645 -0.001100756 -0.001250440 138 1 -0.000230218 0.000093691 -0.000256664 139 6 -0.002303777 -0.000085264 0.000327350 140 8 0.000969217 0.000087309 0.000066234 141 6 0.000193719 0.000324756 0.000223158 142 1 0.000173797 0.000083832 -0.000114575 143 1 0.000166333 -0.000057729 -0.000028355 144 1 0.000142336 -0.000186946 -0.000045199 145 7 0.000194205 0.000009922 0.000244861 146 1 -0.000098434 0.000048825 -0.000222359 147 1 0.000077993 0.000037966 0.000036222 148 6 0.001245332 -0.002864189 -0.003143187 149 8 -0.000712344 0.001353156 0.000838934 150 6 -0.001587043 -0.000980024 -0.000012151 151 1 0.000908809 0.000157759 0.000047871 152 1 0.000449700 0.000677744 0.000185122 153 1 0.000014995 0.000799614 0.000199772 154 7 -0.000033755 0.000107520 0.000026945 155 1 -0.000118168 0.000097244 0.000079424 156 1 -0.000038196 0.000066699 0.000067680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003143187 RMS 0.000409594 Leave Link 716 at Tue Apr 1 20:07:23 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970920 RMS 0.000540310 Search for a local minimum. Step number 62 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54031D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 61 62 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 ITU= -1 0 Eigenvalues --- 0.00007 0.00084 0.00109 0.00230 0.00234 Eigenvalues --- 0.00259 0.00268 0.00272 0.00311 0.00327 Eigenvalues --- 0.00348 0.00358 0.00392 0.00429 0.00498 Eigenvalues --- 0.00529 0.00539 0.00581 0.00596 0.00652 Eigenvalues --- 0.00692 0.00738 0.00769 0.00773 0.00783 Eigenvalues --- 0.00822 0.00856 0.00968 0.01015 0.01078 Eigenvalues --- 0.01141 0.01163 0.01234 0.01239 0.01288 Eigenvalues --- 0.01334 0.01349 0.01387 0.01401 0.01413 Eigenvalues --- 0.01426 0.01429 0.01477 0.01483 0.01541 Eigenvalues --- 0.01545 0.01569 0.01572 0.01604 0.01613 Eigenvalues --- 0.01633 0.01684 0.01690 0.01754 0.01789 Eigenvalues --- 0.01804 0.01868 0.01884 0.01926 0.01940 Eigenvalues --- 0.01964 0.01981 0.01999 0.02004 0.02016 Eigenvalues --- 0.02038 0.02063 0.02070 0.02105 0.02110 Eigenvalues --- 0.02141 0.02149 0.02169 0.02204 0.02212 Eigenvalues --- 0.02236 0.02269 0.02286 0.02350 0.02390 Eigenvalues --- 0.02494 0.02554 0.02614 0.02649 0.02859 Eigenvalues --- 0.02900 0.03024 0.03072 0.03397 0.03414 Eigenvalues --- 0.03519 0.03575 0.03649 0.03699 0.03822 Eigenvalues --- 0.03994 0.04088 0.04201 0.04315 0.04387 Eigenvalues --- 0.04539 0.04633 0.04675 0.04757 0.04770 Eigenvalues --- 0.04844 0.04945 0.05019 0.05039 0.05078 Eigenvalues --- 0.05141 0.05153 0.05197 0.05346 0.05354 Eigenvalues --- 0.05372 0.05409 0.05451 0.05618 0.05667 Eigenvalues --- 0.05672 0.05678 0.05702 0.05788 0.05829 Eigenvalues --- 0.05951 0.06015 0.06188 0.06225 0.06460 Eigenvalues --- 0.06564 0.06640 0.06723 0.06837 0.06912 Eigenvalues --- 0.06967 0.07011 0.07023 0.07042 0.07070 Eigenvalues --- 0.07073 0.07126 0.07176 0.07181 0.07198 Eigenvalues --- 0.07235 0.07334 0.07405 0.07470 0.07507 Eigenvalues --- 0.07514 0.07726 0.07949 0.08064 0.08379 Eigenvalues --- 0.08577 0.08985 0.09081 0.09226 0.09615 Eigenvalues --- 0.09768 0.09789 0.09888 0.09913 0.10193 Eigenvalues --- 0.10348 0.10911 0.11243 0.11598 0.11669 Eigenvalues --- 0.11946 0.12255 0.12709 0.13037 0.13250 Eigenvalues --- 0.13286 0.13380 0.13509 0.13591 0.13640 Eigenvalues --- 0.14030 0.14218 0.14285 0.14605 0.15281 Eigenvalues --- 0.15436 0.15521 0.15696 0.15820 0.15845 Eigenvalues --- 0.15868 0.15891 0.15937 0.15953 0.15966 Eigenvalues --- 0.15986 0.15992 0.15995 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16002 0.16003 0.16005 Eigenvalues --- 0.16006 0.16011 0.16017 0.16031 0.16041 Eigenvalues --- 0.16045 0.16059 0.16074 0.16081 0.16130 Eigenvalues --- 0.16154 0.16197 0.16281 0.16376 0.16406 Eigenvalues --- 0.16642 0.16883 0.17253 0.17448 0.17752 Eigenvalues --- 0.17894 0.18002 0.18152 0.18574 0.18901 Eigenvalues --- 0.19036 0.19294 0.19430 0.19650 0.19968 Eigenvalues --- 0.20064 0.20441 0.20618 0.20862 0.21177 Eigenvalues --- 0.21678 0.22042 0.22360 0.22554 0.22676 Eigenvalues --- 0.22695 0.22881 0.22910 0.22996 0.23189 Eigenvalues --- 0.23470 0.23502 0.23594 0.23641 0.23719 Eigenvalues --- 0.23778 0.23836 0.24005 0.24224 0.24341 Eigenvalues --- 0.24363 0.24396 0.24585 0.24679 0.24768 Eigenvalues --- 0.24807 0.24854 0.24879 0.24899 0.24925 Eigenvalues --- 0.24934 0.24961 0.24966 0.24981 0.24988 Eigenvalues --- 0.24998 0.25012 0.25020 0.25047 0.25144 Eigenvalues --- 0.25271 0.25390 0.25825 0.25962 0.26484 Eigenvalues --- 0.26560 0.26947 0.27083 0.27405 0.27490 Eigenvalues --- 0.27861 0.28174 0.28260 0.28420 0.28494 Eigenvalues --- 0.28628 0.28659 0.28717 0.28998 0.29421 Eigenvalues --- 0.29579 0.30089 0.30473 0.30544 0.30647 Eigenvalues --- 0.30876 0.31460 0.31589 0.31723 0.31875 Eigenvalues --- 0.32116 0.32359 0.32441 0.32470 0.32517 Eigenvalues --- 0.32797 0.32868 0.33242 0.33748 0.33804 Eigenvalues --- 0.33866 0.33884 0.33897 0.33907 0.33929 Eigenvalues --- 0.33950 0.33958 0.33962 0.33977 0.33987 Eigenvalues --- 0.33999 0.34016 0.34046 0.34127 0.34142 Eigenvalues --- 0.34173 0.34174 0.34209 0.34225 0.34236 Eigenvalues --- 0.34245 0.34267 0.34269 0.34287 0.34318 Eigenvalues --- 0.34334 0.34342 0.34349 0.34356 0.34365 Eigenvalues --- 0.34375 0.34377 0.34400 0.34417 0.34422 Eigenvalues --- 0.34429 0.34436 0.34443 0.34453 0.34458 Eigenvalues --- 0.34497 0.34523 0.34537 0.34566 0.34583 Eigenvalues --- 0.34608 0.34631 0.34645 0.34673 0.34723 Eigenvalues --- 0.34737 0.34811 0.34829 0.34943 0.35024 Eigenvalues --- 0.35165 0.35411 0.35586 0.35608 0.35661 Eigenvalues --- 0.35764 0.36142 0.36286 0.36368 0.36988 Eigenvalues --- 0.37415 0.37579 0.37935 0.38155 0.38661 Eigenvalues --- 0.39199 0.39634 0.39956 0.40920 0.41196 Eigenvalues --- 0.41740 0.42040 0.42195 0.43256 0.43854 Eigenvalues --- 0.44338 0.44700 0.45004 0.45218 0.45364 Eigenvalues --- 0.45470 0.45598 0.45943 0.45974 0.46035 Eigenvalues --- 0.46103 0.46348 0.47024 0.47720 0.48302 Eigenvalues --- 0.48521 0.48640 0.48773 0.49043 0.49073 Eigenvalues --- 0.49475 0.49972 0.50597 0.51314 0.51429 Eigenvalues --- 0.52104 0.52589 0.52640 0.53069 0.54220 Eigenvalues --- 0.54827 0.56293 0.58549 0.61660 0.70154 Eigenvalues --- 0.74091 0.76546 0.82496 0.83133 0.84903 Eigenvalues --- 0.88233 0.89786 0.90772 0.91074 0.91426 Eigenvalues --- 0.92147 0.93081 0.99652 1.45818 4.01315 Eigenvalues --- 24.40721 30.24225 Eigenvalue 1 is 6.91D-05 Eigenvector: D448 D451 D449 D452 D450 1 -0.33206 -0.32647 -0.32142 -0.31583 -0.31364 D453 D447 D446 D445 D444 1 -0.30805 -0.14169 -0.13495 -0.13184 -0.12612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 RFO step: Lambda=-7.23468503D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.68D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1168484894D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 5.07D-02 Info= 0 Equed=N FErr= 1.06D-14 BErr= 6.04D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.50006 0.49994 Iteration 1 RMS(Cart)= 0.04066942 RMS(Int)= 0.00093294 Iteration 2 RMS(Cart)= 0.00116275 RMS(Int)= 0.00004192 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00004186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004186 ITry= 1 IFail=0 DXMaxC= 3.32D-01 DCOld= 1.00D+10 DXMaxT= 3.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98327 -0.00127 -0.00021 -0.00030 -0.00051 1.98276 R2 2.73962 0.00107 -0.00078 0.00028 -0.00050 2.73912 R3 2.58338 0.00061 -0.00044 0.00103 0.00059 2.58397 R4 2.06647 0.00010 -0.00024 -0.00043 -0.00067 2.06580 R5 2.91619 0.00069 -0.00005 -0.00012 -0.00017 2.91603 R6 2.92080 0.00008 -0.00005 0.00065 0.00060 2.92140 R7 2.07528 -0.00013 0.00015 0.00007 0.00022 2.07549 R8 2.07207 -0.00007 0.00016 0.00019 0.00036 2.07242 R9 2.88977 -0.00083 -0.00042 -0.00005 -0.00047 2.88930 R10 2.06160 0.00002 -0.00010 -0.00007 -0.00017 2.06143 R11 2.06541 -0.00019 -0.00005 -0.00001 -0.00006 2.06535 R12 3.48395 -0.00059 0.00039 -0.00081 -0.00042 3.48353 R13 3.44915 -0.00006 0.00001 -0.00003 -0.00002 3.44913 R14 4.74920 -0.00050 -0.00062 0.00354 0.00292 4.75212 R15 2.06587 0.00001 0.00001 0.00003 0.00005 2.06592 R16 2.06344 0.00003 0.00000 -0.00002 -0.00002 2.06343 R17 2.06658 0.00000 -0.00002 0.00001 -0.00000 2.06657 R18 2.32143 0.00022 -0.00000 0.00024 0.00023 2.32166 R19 2.57277 0.00184 -0.00030 -0.00071 -0.00101 2.57176 R20 1.92025 -0.00002 -0.00004 0.00040 0.00036 1.92061 R21 2.76349 -0.00016 -0.00048 0.00005 -0.00043 2.76307 R22 2.59784 0.00044 -0.00012 -0.00038 -0.00050 2.59735 R23 2.06899 -0.00007 -0.00005 0.00007 0.00002 2.06901 R24 2.91818 0.00043 0.00022 0.00008 0.00029 2.91848 R25 2.90669 0.00035 0.00011 -0.00001 0.00010 2.90679 R26 2.06901 0.00004 -0.00004 -0.00020 -0.00024 2.06877 R27 2.06759 -0.00001 -0.00007 0.00017 0.00010 2.06769 R28 3.46173 0.00054 0.00045 -0.00076 -0.00032 3.46141 R29 3.59229 -0.00033 -0.00011 -0.00057 -0.00068 3.59161 R30 2.33237 -0.00026 0.00022 -0.00031 -0.00009 2.33228 R31 2.54867 0.00018 -0.00034 0.00072 0.00038 2.54905 R32 1.91363 -0.00004 0.00028 0.00028 0.00056 1.91419 R33 2.74669 0.00042 0.00048 0.00063 0.00111 2.74780 R34 2.58636 -0.00035 0.00010 0.00073 0.00083 2.58718 R35 2.07047 0.00003 0.00008 0.00009 0.00017 2.07064 R36 2.90624 0.00036 -0.00034 -0.00042 -0.00075 2.90549 R37 2.91224 -0.00036 0.00030 0.00008 0.00037 2.91262 R38 2.06749 -0.00005 -0.00015 -0.00008 -0.00023 2.06726 R39 2.06638 -0.00004 0.00006 0.00012 0.00018 2.06656 R40 3.47935 0.00027 0.00023 -0.00018 0.00004 3.47939 R41 3.57384 0.00009 -0.00009 -0.00038 -0.00046 3.57338 R42 2.33560 0.00003 -0.00012 -0.00040 -0.00052 2.33508 R43 2.56272 -0.00016 0.00004 0.00036 0.00040 2.56313 R44 1.93218 0.00010 0.00006 0.00006 0.00013 1.93231 R45 2.75727 0.00002 -0.00015 -0.00005 -0.00019 2.75707 R46 2.06776 -0.00003 0.00006 -0.00012 -0.00006 2.06770 R47 2.91237 -0.00042 -0.00001 -0.00017 -0.00017 2.91220 R48 2.91991 -0.00001 0.00011 -0.00011 0.00000 2.91992 R49 2.06226 0.00002 -0.00004 0.00011 0.00007 2.06233 R50 2.07600 -0.00004 -0.00001 0.00007 0.00006 2.07606 R51 2.82749 -0.00021 0.00008 0.00012 0.00019 2.82769 R52 2.62391 0.00002 0.00022 -0.00020 0.00001 2.62392 R53 2.59461 -0.00025 -0.00011 0.00018 0.00007 2.59468 R54 1.90670 0.00000 -0.00000 0.00001 0.00001 1.90671 R55 2.57186 0.00016 -0.00001 0.00005 0.00004 2.57190 R56 2.04003 -0.00000 0.00001 -0.00001 -0.00000 2.04003 R57 2.49418 0.00011 -0.00005 0.00005 0.00000 2.49418 R58 2.60633 -0.00035 0.00003 0.00004 0.00006 2.60639 R59 3.84874 -0.00009 0.00023 -0.00047 -0.00024 3.84851 R60 2.03888 -0.00003 -0.00003 -0.00001 -0.00004 2.03884 R61 2.33234 0.00002 0.00012 0.00006 0.00018 2.33252 R62 2.56850 0.00011 -0.00009 -0.00006 -0.00015 2.56835 R63 3.82042 -0.00013 0.00024 0.00018 0.00042 3.82084 R64 3.86133 0.00006 -0.00030 0.00033 0.00004 3.86137 R65 3.85002 0.00000 -0.00026 -0.00005 -0.00031 3.84971 R66 3.81016 -0.00041 -0.00040 -0.00017 -0.00057 3.80960 R67 2.63875 0.00029 0.00008 -0.00030 -0.00022 2.63853 R68 2.63362 0.00081 0.00004 -0.00008 -0.00005 2.63357 R69 2.06170 -0.00004 0.00011 -0.00007 0.00004 2.06175 R70 2.62087 0.00039 0.00007 0.00037 0.00045 2.62132 R71 2.64580 -0.00036 -0.00014 -0.00001 -0.00015 2.64565 R72 2.04994 -0.00009 0.00005 0.00009 0.00013 2.05007 R73 2.64035 -0.00074 0.00014 0.00016 0.00030 2.64065 R74 2.63647 -0.00124 -0.00018 -0.00006 -0.00024 2.63623 R75 2.05089 -0.00002 0.00000 0.00001 0.00002 2.05091 R76 2.64358 0.00023 -0.00009 -0.00004 -0.00013 2.64345 R77 2.62406 0.00036 0.00024 -0.00013 0.00011 2.62418 R78 2.05023 0.00000 0.00000 0.00003 0.00003 2.05026 R79 2.59005 -0.00016 0.00012 0.00047 0.00058 2.59064 R80 2.59753 0.00054 0.00017 -0.00050 -0.00033 2.59719 R81 2.76817 0.00108 0.00057 -0.00105 -0.00047 2.76770 R82 2.58651 -0.00078 -0.00014 0.00057 0.00043 2.58694 R83 2.84264 -0.00043 -0.00021 0.00028 0.00007 2.84271 R84 2.75921 -0.00033 -0.00084 -0.00006 -0.00090 2.75830 R85 2.83818 -0.00006 -0.00004 0.00016 0.00012 2.83830 R86 2.07081 0.00021 0.00031 0.00007 0.00038 2.07119 R87 2.07244 0.00013 0.00083 -0.00047 0.00036 2.07280 R88 2.08211 -0.00030 -0.00104 0.00086 -0.00018 2.08194 R89 2.92548 0.00020 -0.00050 0.00036 -0.00014 2.92534 R90 2.06842 0.00006 0.00020 -0.00021 -0.00000 2.06841 R91 2.07230 -0.00003 -0.00004 0.00009 0.00005 2.07235 R92 2.93397 0.00076 -0.00013 -0.00033 -0.00046 2.93351 R93 2.07550 0.00000 0.00019 -0.00010 0.00009 2.07558 R94 2.06799 -0.00005 0.00007 -0.00014 -0.00007 2.06792 R95 2.36398 -0.00049 -0.00053 0.00018 -0.00035 2.36363 R96 2.41955 0.00125 0.00099 -0.00015 0.00084 2.42039 R97 2.58989 -0.00021 0.00015 0.00029 0.00044 2.59034 R98 2.59030 -0.00048 0.00006 -0.00042 -0.00037 2.58993 R99 2.73231 0.00077 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-0.00020 -0.00672 -0.00082 -0.00755 2.27918 D368 -1.91056 -0.00018 -0.00654 -0.00002 -0.00657 -1.91713 D369 0.20016 -0.00018 -0.00596 0.00007 -0.00589 0.19427 D370 3.09334 0.00025 -0.00015 0.00013 -0.00003 3.09332 D371 -0.01785 0.00019 -0.00034 0.00057 0.00023 -0.01762 D372 -0.02133 0.00040 -0.00029 0.00192 0.00163 -0.01970 D373 -3.13252 0.00035 -0.00048 0.00237 0.00189 -3.13063 D374 -1.13549 0.00076 -0.00098 0.00085 -0.00012 -1.13562 D375 1.01402 0.00036 -0.00058 0.00138 0.00081 1.01483 D376 3.11704 0.00049 -0.00066 0.00156 0.00090 3.11794 D377 1.97260 0.00061 -0.00081 -0.00137 -0.00217 1.97043 D378 -2.16107 0.00022 -0.00040 -0.00084 -0.00124 -2.16231 D379 -0.05805 0.00034 -0.00049 -0.00067 -0.00115 -0.05920 D380 1.16079 -0.00058 0.00028 0.00054 0.00082 1.16161 D381 -3.03855 -0.00057 0.00032 0.00043 0.00075 -3.03781 D382 -0.95689 -0.00057 0.00025 0.00045 0.00069 -0.95620 D383 -1.05810 0.00051 0.00008 0.00028 0.00036 -1.05774 D384 1.02574 0.00053 0.00011 0.00017 0.00029 1.02603 D385 3.10741 0.00052 0.00004 0.00019 0.00023 3.10764 D386 3.10529 0.00005 0.00015 0.00017 0.00033 3.10561 D387 -1.09406 0.00006 0.00019 0.00006 0.00026 -1.09380 D388 0.98760 0.00006 0.00012 0.00008 0.00020 0.98781 D389 0.04038 -0.00003 0.00048 -0.00067 -0.00018 0.04019 D390 -3.08935 -0.00002 -0.00042 0.00039 -0.00003 -3.08938 D391 3.14058 0.00005 0.00094 -0.00050 0.00044 3.14102 D392 0.01085 0.00007 0.00004 0.00055 0.00060 0.01144 D393 -0.08959 -0.00013 0.00036 -0.00110 -0.00074 -0.09033 D394 3.08124 0.00005 -0.00006 0.00011 0.00005 3.08128 D395 3.09397 -0.00023 -0.00013 -0.00125 -0.00138 3.09259 D396 -0.01839 -0.00005 -0.00055 -0.00005 -0.00059 -0.01899 D397 -3.12884 -0.00004 -0.00039 0.00017 -0.00023 -3.12906 D398 0.02058 0.00000 -0.00011 -0.00026 -0.00037 0.02021 D399 0.00104 -0.00006 0.00050 -0.00088 -0.00038 0.00066 D400 -3.13273 -0.00002 0.00078 -0.00131 -0.00053 -3.13325 D401 -0.01167 0.00002 -0.00078 0.00079 0.00001 -0.01166 D402 3.12452 0.00009 -0.00093 0.00018 -0.00074 3.12378 D403 3.12167 -0.00002 -0.00108 0.00124 0.00016 3.12183 D404 -0.02533 0.00005 -0.00122 0.00063 -0.00059 -0.02592 D405 -1.00555 -0.00003 0.00035 -0.00064 -0.00029 -1.00585 D406 1.08864 -0.00001 0.00048 -0.00077 -0.00029 1.08835 D407 -3.10648 -0.00001 0.00031 -0.00069 -0.00038 -3.10686 D408 2.14563 0.00002 0.00069 -0.00116 -0.00047 2.14516 D409 -2.04336 0.00003 0.00082 -0.00129 -0.00047 -2.04383 D410 0.04470 0.00003 0.00065 -0.00121 -0.00056 0.04414 D411 -3.09339 0.00019 0.00044 0.00070 0.00114 -3.09225 D412 0.01928 0.00002 0.00086 -0.00050 0.00037 0.01965 D413 0.05338 0.00012 0.00057 0.00129 0.00186 0.05524 D414 -3.11714 -0.00005 0.00099 0.00009 0.00109 -3.11605 D415 1.90531 0.00001 0.00149 -0.00529 -0.00380 1.90151 D416 -2.30875 -0.00011 0.00043 -0.00395 -0.00352 -2.31227 D417 -0.26498 -0.00001 0.00057 -0.00391 -0.00334 -0.26832 D418 -1.24267 0.00010 0.00132 -0.00602 -0.00470 -1.24737 D419 0.82645 -0.00002 0.00026 -0.00468 -0.00441 0.82203 D420 2.87022 0.00007 0.00040 -0.00463 -0.00423 2.86598 D421 1.90605 -0.00027 0.00520 -0.00659 -0.00139 1.90466 D422 -2.26911 -0.00012 0.00656 -0.00858 -0.00202 -2.27112 D423 -0.23483 -0.00001 0.00693 -0.00840 -0.00147 -0.23629 D424 -0.20794 -0.00016 0.00619 -0.00797 -0.00178 -0.20972 D425 1.90009 -0.00001 0.00755 -0.00996 -0.00241 1.89768 D426 -2.34881 0.00011 0.00792 -0.00978 -0.00186 -2.35067 D427 -2.22692 -0.00017 0.00616 -0.00814 -0.00198 -2.22889 D428 -0.11888 -0.00002 0.00752 -0.01012 -0.00260 -0.12149 D429 1.91540 0.00010 0.00789 -0.00994 -0.00206 1.91334 D430 3.11362 -0.00013 -0.01033 0.01652 0.00620 3.11982 D431 -0.03119 -0.00008 -0.00900 0.01454 0.00554 -0.02564 D432 0.97509 -0.00011 -0.01188 0.01834 0.00645 0.98154 D433 -2.16972 -0.00007 -0.01056 0.01636 0.00580 -2.16393 D434 -0.99874 -0.00009 -0.01140 0.01772 0.00631 -0.99243 D435 2.13964 -0.00005 -0.01008 0.01573 0.00566 2.14529 D436 -2.61390 0.00000 -0.00126 -0.01961 -0.02087 -2.63476 D437 -0.50032 0.00003 -0.00121 -0.02022 -0.02143 -0.52175 D438 1.58850 0.00002 -0.00008 -0.02234 -0.02242 1.56608 D439 0.52409 -0.00020 0.00299 -0.02152 -0.01853 0.50556 D440 2.63766 -0.00017 0.00303 -0.02213 -0.01910 2.61857 D441 -1.55669 -0.00017 0.00417 -0.02425 -0.02009 -1.57678 D442 -2.44535 0.00044 0.00954 0.03402 0.04357 -2.40178 D443 -0.31246 0.00031 0.00925 0.03540 0.04465 -0.26781 D444 1.79759 0.00023 0.00996 0.03732 0.04728 1.84488 D445 0.70563 -0.00027 0.00745 0.04116 0.04861 0.75424 D446 2.83852 -0.00040 0.00716 0.04254 0.04970 2.88821 D447 -1.33462 -0.00048 0.00787 0.04446 0.05233 -1.28228 D448 -1.06625 -0.00103 0.01254 0.10133 0.11388 -0.95238 D449 1.01570 -0.00023 0.01129 0.09642 0.10771 1.12341 D450 3.11966 -0.00071 0.01067 0.09553 0.10619 -3.05733 D451 2.03599 -0.00006 0.01011 0.10492 0.11503 2.15102 D452 -2.16524 0.00074 0.00886 0.10000 0.10886 -2.05638 D453 -0.06128 0.00026 0.00823 0.09911 0.10735 0.04607 Item Value Threshold Converged? Maximum Force 0.003971 0.002500 NO RMS Force 0.000540 0.001667 YES Maximum Displacement 0.331628 0.010000 NO RMS Displacement 0.040771 0.006667 NO Predicted change in Energy=-4.195385D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 20:07:24 2025, MaxMem= 4026531840 cpu: 8.0 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.784406 -1.620396 2.568838 2 1 0 16.442862 -2.022993 1.858037 3 6 0 14.981612 -0.479257 2.176008 4 1 0 14.722651 0.114113 3.056851 5 6 0 15.735666 0.362944 1.125655 6 1 0 15.967309 -0.301963 0.282737 7 1 0 15.057939 1.139551 0.751124 8 6 0 17.078100 0.957852 1.551853 9 1 0 17.683122 0.195805 2.045019 10 1 0 17.627249 1.289589 0.667036 11 16 0 17.068264 2.377126 2.728165 12 6 0 16.112232 3.594199 1.760644 13 1 0 15.066125 3.286376 1.682729 14 1 0 16.175449 4.543126 2.297143 15 1 0 16.547345 3.720545 0.765337 16 6 0 13.643610 -0.887424 1.517917 17 8 0 12.627338 -0.200508 1.586631 18 7 0 21.339841 10.704108 0.042725 19 1 0 21.104396 10.644501 -0.944172 20 6 0 21.133513 9.452375 0.769693 21 1 0 20.142746 9.432051 1.235218 22 6 0 21.283344 8.265943 -0.207584 23 1 0 22.298225 8.254246 -0.617892 24 1 0 21.125354 7.324467 0.327093 25 16 0 20.137481 8.301582 -1.636166 26 6 0 22.134602 9.255459 1.920837 27 8 0 21.765482 8.686266 2.951853 28 7 0 21.458987 9.448211 6.228354 29 1 0 20.490439 9.498814 5.936099 30 6 0 21.847826 8.320939 7.060456 31 1 0 22.095239 8.667859 8.069947 32 6 0 20.728758 7.268094 7.116740 33 1 0 20.559342 6.842048 6.123514 34 1 0 21.044107 6.463937 7.787409 35 16 0 19.134913 7.992264 7.687098 36 6 0 23.139458 7.650471 6.552778 37 8 0 23.997828 7.248878 7.345754 38 7 0 23.233613 7.488460 5.209437 39 1 0 22.590229 7.975979 4.581780 40 6 0 24.451131 6.945072 4.616983 41 1 0 24.844358 6.214947 5.330793 42 6 0 24.196585 6.274924 3.252796 43 1 0 23.871420 7.036361 2.541810 44 1 0 25.164472 5.912626 2.880158 45 6 0 23.191879 5.166096 3.264062 46 7 0 23.501921 3.844937 3.557995 47 1 0 24.413114 3.479964 3.791608 48 6 0 22.363766 3.105548 3.456996 49 1 0 22.314533 2.040207 3.624416 50 7 0 21.345005 3.874746 3.121590 51 6 0 21.844449 5.154653 3.000319 52 1 0 21.205219 5.985832 2.746217 53 6 0 25.452330 8.116499 4.503602 54 8 0 25.609301 8.775785 3.471984 55 26 0 19.431939 3.224036 2.868101 56 6 0 20.352882 0.017643 3.667071 57 6 0 20.060065 2.570190 -0.422458 58 6 0 18.515408 6.438632 2.059233 59 6 0 18.850947 3.878201 6.158486 60 7 0 20.084668 1.617817 1.827864 61 6 0 20.324934 0.358468 2.313347 62 6 0 20.572619 -0.589014 1.224315 63 6 0 20.544650 0.148166 0.071142 64 6 0 20.239280 1.519870 0.465729 65 6 0 20.732100 -0.351410 -1.332846 66 6 0 20.677740 -2.080371 1.390785 67 6 0 19.294240 -2.750411 1.573397 68 6 0 18.410332 -2.792166 0.297960 69 8 0 18.976803 -2.956680 -0.804987 70 8 0 17.146901 -2.697721 0.485866 71 7 0 19.296168 4.308207 1.141426 72 6 0 19.626216 3.864801 -0.112929 73 6 0 19.447951 4.913803 -1.092056 74 6 0 18.995097 6.018500 -0.397845 75 6 0 18.915724 5.617460 1.001843 76 6 0 19.718431 4.770090 -2.563100 77 6 0 18.640855 7.375503 -0.918693 78 6 0 17.565171 7.389318 -2.014012 79 7 0 18.750702 4.836660 3.909955 80 6 0 18.450085 6.079378 3.405630 81 6 0 18.085085 6.989556 4.471054 82 6 0 18.160700 6.264081 5.640593 83 6 0 18.593353 4.922376 5.263982 84 6 0 17.754808 8.441004 4.268038 85 6 0 17.908400 6.701040 7.051409 86 6 0 16.505286 7.269745 7.311194 87 7 0 19.585790 2.161664 4.574489 88 6 0 19.320161 2.610406 5.840841 89 6 0 19.613288 1.575393 6.825961 90 6 0 20.064407 0.485447 6.133607 91 6 0 20.023874 0.871244 4.718408 92 6 0 19.424227 1.733294 8.305656 93 6 0 20.523242 -0.842677 6.663296 94 6 0 19.570792 -2.037001 6.393644 95 6 0 20.099229 -3.076270 5.335665 96 8 0 19.337351 -4.049839 5.140977 97 8 0 21.216896 -2.823112 4.797626 98 1 0 19.996531 2.581519 8.708581 99 1 0 18.370223 1.907211 8.564403 100 1 0 19.745239 0.834205 8.839993 101 1 0 18.498050 8.922747 3.619197 102 1 0 16.772961 8.582008 3.792757 103 1 0 17.747206 8.987586 5.214739 104 1 0 20.569868 4.105639 -2.746967 105 1 0 18.859838 4.340999 -3.100059 106 1 0 19.952771 5.735020 -3.022570 107 1 0 20.338796 -1.371393 -1.411723 108 1 0 20.191940 0.268766 -2.058622 109 1 0 21.792596 -0.346227 -1.631336 110 1 0 19.386988 -2.592208 7.323094 111 1 0 18.586010 -1.688529 6.059875 112 1 0 16.303907 8.156717 6.704298 113 1 0 15.760430 6.508319 7.055314 114 1 0 16.377484 7.536957 8.367258 115 1 0 17.877715 6.826742 -2.897893 116 1 0 16.656023 6.919986 -1.622998 117 1 0 17.323139 8.413869 -2.322092 118 1 0 19.462644 -3.783600 1.905868 119 1 0 18.755030 -2.270233 2.395692 120 1 0 21.473588 -1.123178 6.189798 121 1 0 20.708177 -0.736502 7.740593 122 1 0 21.150071 -2.517963 0.505645 123 1 0 21.284885 -2.329584 2.269359 124 1 0 18.679689 4.067680 7.212946 125 1 0 18.231287 7.459305 1.823936 126 1 0 20.240019 2.352847 -1.469969 127 1 0 20.654483 -0.996801 3.932189 128 1 0 18.041420 5.847228 7.718257 129 1 0 18.288082 8.004538 -0.098224 130 6 0 15.410357 -2.381297 3.641609 131 8 0 14.489582 -2.058876 4.397371 132 6 0 16.219851 -3.656326 3.825493 133 1 0 15.579906 -4.400466 4.309057 134 1 0 16.581072 -4.036434 2.863878 135 1 0 17.107455 -3.513392 4.458055 136 7 0 13.732299 -2.004061 0.745032 137 1 0 14.602016 -2.513665 0.666492 138 1 0 12.926252 -2.295114 0.214640 139 6 0 21.102090 11.909972 0.657944 140 8 0 20.969877 12.019774 1.870000 141 6 0 20.993297 13.107964 -0.275720 142 1 0 21.534706 13.948799 0.165367 143 1 0 21.376072 12.913276 -1.282173 144 1 0 19.939413 13.400938 -0.352422 145 7 0 23.407762 9.626820 1.674486 146 1 0 24.153932 9.418501 2.343202 147 1 0 23.621920 10.147806 0.836977 148 6 0 22.265773 10.548699 6.117002 149 8 0 23.409652 10.551578 6.568147 150 6 0 21.656793 11.716538 5.360904 151 1 0 21.311574 11.410357 4.366485 152 1 0 20.785288 12.108827 5.901124 153 1 0 22.407882 12.498995 5.257560 154 7 0 26.120563 8.373401 5.658873 155 1 0 25.709895 7.997782 6.514478 156 1 0 26.548691 9.289487 5.721760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335176 0.0149221 0.0134111 Leave Link 202 at Tue Apr 1 20:07:24 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.1665284051 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 20:07:24 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75172 LenP2D= 218503. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1285 1285 1301 1304 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 20:07:27 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 20:07:28 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.002621 0.001853 -0.003087 Rot= 1.000000 0.000107 0.000051 0.000090 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98719841900 Leave Link 401 at Tue Apr 1 20:07:38 2025, MaxMem= 4026531840 cpu: 188.1 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.86923747265 DIIS: error= 3.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.86923747265 IErMin= 1 ErrMin= 3.01D-03 ErrMax= 3.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-03 BMatP= 6.60D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.816 Goal= None Shift= 0.000 GapD= 0.816 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.79D-05 MaxDP=1.34D-02 OVMax= 1.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.79D-05 CP: 1.00D+00 E= -5072.88098719847 Delta-E= -0.011749725818 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88098719847 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 6.60D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: -0.586D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D-01 0.106D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=2.50D-03 DE=-1.17D-02 OVMax= 4.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 1.08D+00 E= -5072.88097681241 Delta-E= 0.000010386058 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88098719847 IErMin= 2 ErrMin= 3.05D-04 ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 Coeff-Com: -0.466D-01 0.659D+00 0.388D+00 Coeff-En: 0.000D+00 0.522D+00 0.478D+00 Coeff: -0.145D-01 0.564D+00 0.450D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.54D-03 DE= 1.04D-05 OVMax= 7.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 1.09D+00 2.46D-01 E= -5072.88108186582 Delta-E= -0.000105053408 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88108186582 IErMin= 4 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.233D-01 0.286D+00 0.354D+00 0.384D+00 Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00 Coeff: -0.232D-01 0.285D+00 0.354D+00 0.384D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=1.05D-03 DE=-1.05D-04 OVMax= 4.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 1.00D+00 1.09D+00 5.22D-01 4.02D-01 E= -5072.88114681215 Delta-E= -0.000064946333 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88114681215 IErMin= 5 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 7.77D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.125D-01 0.140D+00 0.243D+00 0.333D+00 0.297D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.136D+00 0.864D+00 Coeff: -0.124D-01 0.140D+00 0.242D+00 0.332D+00 0.298D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=6.60D-04 DE=-6.49D-05 OVMax= 1.27D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.09D+00 5.13D-01 4.87D-01 4.58D-01 E= -5072.88115669428 Delta-E= -0.000009882129 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88115669428 IErMin= 6 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02 0.509D-01 0.123D+00 0.195D+00 0.269D+00 0.368D+00 Coeff: -0.507D-02 0.509D-01 0.123D+00 0.195D+00 0.269D+00 0.368D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.17D-04 DE=-9.88D-06 OVMax= 7.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.09D+00 5.02D-01 5.47D-01 4.81D-01 CP: 4.84D-01 E= -5072.88115835479 Delta-E= -0.000001660512 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88115835479 IErMin= 7 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03 0.110D-03 0.289D-01 0.628D-01 0.139D+00 0.321D+00 Coeff-Com: 0.449D+00 Coeff: -0.508D-03 0.110D-03 0.289D-01 0.628D-01 0.139D+00 0.321D+00 Coeff: 0.449D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.53D-04 DE=-1.66D-06 OVMax= 4.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.09D+00 5.17D-01 5.34D-01 5.56D-01 CP: 6.39D-01 6.03D-01 E= -5072.88115900505 Delta-E= -0.000000650252 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88115900505 IErMin= 8 ErrMin= 7.66D-06 ErrMax= 7.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-08 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-03-0.100D-01-0.520D-02 0.326D-02 0.396D-01 0.145D+00 Coeff-Com: 0.301D+00 0.526D+00 Coeff: 0.638D-03-0.100D-01-0.520D-02 0.326D-02 0.396D-01 0.145D+00 Coeff: 0.301D+00 0.526D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=9.62D-05 DE=-6.50D-07 OVMax= 2.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.09D+00 5.16D-01 5.44D-01 5.63D-01 CP: 6.92D-01 8.05D-01 1.01D+00 E= -5072.88115913451 Delta-E= -0.000000129461 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88115913451 IErMin= 9 ErrMin= 5.27D-06 ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 6.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.575D-02-0.969D-02-0.128D-01-0.938D-02 0.928D-02 Coeff-Com: 0.670D-01 0.293D+00 0.668D+00 Coeff: 0.476D-03-0.575D-02-0.969D-02-0.128D-01-0.938D-02 0.928D-02 Coeff: 0.670D-01 0.293D+00 0.668D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=1.00D-04 DE=-1.29D-07 OVMax= 1.97D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.09D+00 5.17D-01 5.46D-01 5.82D-01 CP: 7.38D-01 9.06D-01 1.35D+00 1.10D+00 E= -5072.88115919514 Delta-E= -0.000000060631 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88115919514 IErMin=10 ErrMin= 3.71D-06 ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04 0.127D-02-0.508D-02-0.129D-01-0.326D-01-0.810D-01 Coeff-Com: -0.127D+00-0.733D-01 0.568D+00 0.763D+00 Coeff: 0.182D-04 0.127D-02-0.508D-02-0.129D-01-0.326D-01-0.810D-01 Coeff: -0.127D+00-0.733D-01 0.568D+00 0.763D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=1.23D-04 DE=-6.06D-08 OVMax= 2.44D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.09D+00 5.18D-01 5.50D-01 5.96D-01 CP: 7.91D-01 1.04D+00 1.72D+00 1.78D+00 7.90D-01 E= -5072.88115924458 Delta-E= -0.000000049440 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88115924458 IErMin=11 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-09 BMatP= 8.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.427D-02 0.362D-03-0.545D-02-0.261D-01-0.830D-01 Coeff-Com: -0.157D+00-0.223D+00 0.209D+00 0.728D+00 0.555D+00 Coeff: -0.231D-03 0.427D-02 0.362D-03-0.545D-02-0.261D-01-0.830D-01 Coeff: -0.157D+00-0.223D+00 0.209D+00 0.728D+00 0.555D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=8.67D-05 DE=-4.94D-08 OVMax= 1.69D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.54D-08 CP: 1.00D+00 1.09D+00 5.19D-01 5.53D-01 6.06D-01 CP: 8.22D-01 1.14D+00 2.01D+00 2.10D+00 1.38D+00 CP: 6.41D-01 E= -5072.88115926541 Delta-E= -0.000000020827 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88115926541 IErMin=12 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 6.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.287D-02 0.202D-02 0.213D-03-0.927D-02-0.372D-01 Coeff-Com: -0.797D-01-0.145D+00-0.197D-01 0.311D+00 0.419D+00 0.556D+00 Coeff: -0.181D-03 0.287D-02 0.202D-02 0.213D-03-0.927D-02-0.372D-01 Coeff: -0.797D-01-0.145D+00-0.197D-01 0.311D+00 0.419D+00 0.556D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.44D-05 DE=-2.08D-08 OVMax= 6.52D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 1.09D+00 5.19D-01 5.54D-01 6.11D-01 CP: 8.36D-01 1.17D+00 2.11D+00 2.28D+00 1.47D+00 CP: 9.54D-01 7.59D-01 E= -5072.88115926881 Delta-E= -0.000000003402 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88115926881 IErMin=13 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-04 0.985D-03 0.138D-02 0.154D-02-0.250D-03-0.637D-02 Coeff-Com: -0.187D-01-0.485D-01-0.625D-01 0.448D-01 0.160D+00 0.388D+00 Coeff-Com: 0.540D+00 Coeff: -0.720D-04 0.985D-03 0.138D-02 0.154D-02-0.250D-03-0.637D-02 Coeff: -0.187D-01-0.485D-01-0.625D-01 0.448D-01 0.160D+00 0.388D+00 Coeff: 0.540D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=1.03D-05 DE=-3.40D-09 OVMax= 1.70D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.09D+00 5.19D-01 5.54D-01 6.12D-01 CP: 8.40D-01 1.18D+00 2.15D+00 2.34D+00 1.53D+00 CP: 9.80D-01 9.72D-01 7.86D-01 E= -5072.88115927134 Delta-E= -0.000000002532 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88115927134 IErMin=14 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 3.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-05-0.136D-03 0.347D-03 0.915D-03 0.218D-02 0.550D-02 Coeff-Com: 0.859D-02 0.675D-02-0.335D-01-0.522D-01-0.969D-02 0.100D+00 Coeff-Com: 0.349D+00 0.622D+00 Coeff: 0.144D-05-0.136D-03 0.347D-03 0.915D-03 0.218D-02 0.550D-02 Coeff: 0.859D-02 0.675D-02-0.335D-01-0.522D-01-0.969D-02 0.100D+00 Coeff: 0.349D+00 0.622D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=5.10D-06 DE=-2.53D-09 OVMax= 9.06D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.32D-09 CP: 1.00D+00 1.09D+00 5.19D-01 5.54D-01 6.12D-01 CP: 8.41D-01 1.19D+00 2.16D+00 2.36D+00 1.55D+00 CP: 1.03D+00 1.03D+00 1.05D+00 9.61D-01 E= -5072.88115927058 Delta-E= 0.000000000760 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88115927134 IErMin=15 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.261D-03-0.452D-05 0.339D-03 0.148D-02 0.470D-02 Coeff-Com: 0.880D-02 0.127D-01-0.114D-01-0.421D-01-0.338D-01 0.319D-03 Coeff-Com: 0.139D+00 0.413D+00 0.507D+00 Coeff: 0.132D-04-0.261D-03-0.452D-05 0.339D-03 0.148D-02 0.470D-02 Coeff: 0.880D-02 0.127D-01-0.114D-01-0.421D-01-0.338D-01 0.319D-03 Coeff: 0.139D+00 0.413D+00 0.507D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=2.29D-06 DE= 7.60D-10 OVMax= 4.08D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.62D-09 CP: 1.00D+00 1.09D+00 5.19D-01 5.54D-01 6.12D-01 CP: 8.42D-01 1.19D+00 2.17D+00 2.36D+00 1.56D+00 CP: 1.04D+00 1.07D+00 1.10D+00 1.25D+00 1.07D+00 E= -5072.88115927022 Delta-E= 0.000000000357 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88115927134 IErMin=16 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-05-0.802D-04-0.182D-03-0.276D-03-0.244D-03-0.917D-04 Coeff-Com: 0.754D-03 0.398D-02 0.105D-01 0.198D-02-0.143D-01-0.512D-01 Coeff-Com: -0.989D-01-0.828D-01 0.293D+00 0.937D+00 Coeff: 0.689D-05-0.802D-04-0.182D-03-0.276D-03-0.244D-03-0.917D-04 Coeff: 0.754D-03 0.398D-02 0.105D-01 0.198D-02-0.143D-01-0.512D-01 Coeff: -0.989D-01-0.828D-01 0.293D+00 0.937D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.18D-06 DE= 3.57D-10 OVMax= 5.59D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.71D-09 CP: 1.00D+00 1.09D+00 5.19D-01 5.54D-01 6.12D-01 CP: 8.42D-01 1.19D+00 2.17D+00 2.37D+00 1.57D+00 CP: 1.05D+00 1.12D+00 1.25D+00 1.55D+00 1.70D+00 CP: 1.38D+00 E= -5072.88115927131 Delta-E= -0.000000001091 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -5072.88115927134 IErMin=17 ErrMin= 5.11D-08 ErrMax= 5.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 6.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-05 0.911D-04-0.132D-03-0.393D-03-0.102D-02-0.268D-02 Coeff-Com: -0.434D-02-0.411D-02 0.142D-01 0.253D-01 0.842D-02-0.387D-01 Coeff-Com: -0.155D+00-0.301D+00-0.774D-01 0.694D+00 0.843D+00 Coeff: -0.242D-05 0.911D-04-0.132D-03-0.393D-03-0.102D-02-0.268D-02 Coeff: -0.434D-02-0.411D-02 0.142D-01 0.253D-01 0.842D-02-0.387D-01 Coeff: -0.155D+00-0.301D+00-0.774D-01 0.694D+00 0.843D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.48D-09 MaxDP=2.90D-06 DE=-1.09D-09 OVMax= 5.09D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.56D-09 CP: 1.00D+00 1.09D+00 5.19D-01 5.54D-01 6.12D-01 CP: 8.42D-01 1.19D+00 2.17D+00 2.37D+00 1.58D+00 CP: 1.07D+00 1.16D+00 1.36D+00 1.86D+00 2.25D+00 CP: 2.09D+00 1.09D+00 E= -5072.88115927178 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88115927178 IErMin=18 ErrMin= 1.85D-08 ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-13 BMatP= 3.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-05 0.720D-04-0.218D-04-0.136D-03-0.495D-03-0.142D-02 Coeff-Com: -0.261D-02-0.347D-02 0.443D-02 0.133D-01 0.895D-02-0.499D-02 Coeff-Com: -0.539D-01-0.139D+00-0.132D+00 0.948D-01 0.468D+00 0.749D+00 Coeff: -0.316D-05 0.720D-04-0.218D-04-0.136D-03-0.495D-03-0.142D-02 Coeff: -0.261D-02-0.347D-02 0.443D-02 0.133D-01 0.895D-02-0.499D-02 Coeff: -0.539D-01-0.139D+00-0.132D+00 0.948D-01 0.468D+00 0.749D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=1.17D-06 DE=-4.69D-10 OVMax= 2.04D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 7.19D-10 CP: 1.00D+00 1.09D+00 5.19D-01 5.54D-01 6.12D-01 CP: 8.42D-01 1.19D+00 2.17D+00 2.37D+00 1.58D+00 CP: 1.07D+00 1.17D+00 1.40D+00 1.98D+00 2.49D+00 CP: 2.37D+00 1.35D+00 8.89D-01 E= -5072.88115926999 Delta-E= 0.000000001790 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -5072.88115927178 IErMin=19 ErrMin= 1.85D-08 ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 6.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05 0.327D-04 0.486D-05-0.303D-04-0.169D-03-0.519D-03 Coeff-Com: -0.102D-02-0.163D-02 0.733D-03 0.478D-02 0.455D-02 0.247D-02 Coeff-Com: -0.111D-01-0.441D-01-0.725D-01-0.448D-01 0.174D+00 0.478D+00 Coeff-Com: 0.512D+00 Coeff: -0.168D-05 0.327D-04 0.486D-05-0.303D-04-0.169D-03-0.519D-03 Coeff: -0.102D-02-0.163D-02 0.733D-03 0.478D-02 0.455D-02 0.247D-02 Coeff: -0.111D-01-0.441D-01-0.725D-01-0.448D-01 0.174D+00 0.478D+00 Coeff: 0.512D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.37D-10 MaxDP=2.19D-07 DE= 1.79D-09 OVMax= 3.83D-07 Cycle 20 Pass 1 IDiag 1: RMSU= 2.86D-10 CP: 1.00D+00 1.09D+00 5.19D-01 5.54D-01 6.12D-01 CP: 8.42D-01 1.19D+00 2.17D+00 2.37D+00 1.58D+00 CP: 1.08D+00 1.17D+00 1.41D+00 2.00D+00 2.54D+00 CP: 2.43D+00 1.41D+00 1.00D+00 6.57D-01 E= -5072.88115927103 Delta-E= -0.000000001033 Rises=F Damp=F DIIS: error= 7.97D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -5072.88115927178 IErMin=20 ErrMin= 7.97D-09 ErrMax= 7.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-14 BMatP= 1.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-06 0.720D-05 0.668D-05 0.518D-05-0.162D-04-0.681D-04 Coeff-Com: -0.168D-03-0.389D-03-0.333D-03 0.577D-03 0.123D-02 0.237D-02 Coeff-Com: 0.284D-02-0.256D-02-0.213D-01-0.452D-01 0.253D-01 0.163D+00 Coeff-Com: 0.311D+00 0.563D+00 Coeff: -0.469D-06 0.720D-05 0.668D-05 0.518D-05-0.162D-04-0.681D-04 Coeff: -0.168D-03-0.389D-03-0.333D-03 0.577D-03 0.123D-02 0.237D-02 Coeff: 0.284D-02-0.256D-02-0.213D-01-0.452D-01 0.253D-01 0.163D+00 Coeff: 0.311D+00 0.563D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.31D-10 MaxDP=4.99D-08 DE=-1.03D-09 OVMax= 7.98D-08 SCF Done: E(RB3LYP) = -5072.88115927 A.U. after 20 cycles NFock= 20 Conv=0.23D-09 -V/T= 2.0158 KE= 4.994049431874D+03 PE=-4.949982186985D+04 EE= 2.067472475030D+04 Leave Link 502 at Tue Apr 1 20:15:17 2025, MaxMem= 4026531840 cpu: 8236.1 elap: 458.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 20:15:17 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75172 LenP2D= 218503. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 20:15:17 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 20:15:18 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 20:16:36 2025, MaxMem= 4026531840 cpu: 1410.3 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.97474125D+01 1.40778760D+00-1.34281811D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001312368 0.000170858 0.000551215 2 1 -0.001439886 -0.000331105 0.001686787 3 6 -0.000365343 -0.000386946 0.000327376 4 1 -0.000113635 0.000068093 0.000083062 5 6 -0.000253080 0.000660303 -0.000158974 6 1 0.000075813 0.000617457 -0.000117489 7 1 0.000102749 -0.000062358 -0.000119558 8 6 0.000041985 -0.000154477 -0.000238660 9 1 -0.000020516 0.000114565 0.000233602 10 1 -0.000155993 -0.000155770 0.000151882 11 16 -0.000166552 -0.000262723 -0.000119545 12 6 0.000153804 -0.000073244 -0.000228792 13 1 0.000004946 -0.000016170 0.000079171 14 1 0.000008482 0.000021355 0.000051881 15 1 -0.000023304 0.000024515 0.000008328 16 6 0.000089766 0.003580791 -0.002666890 17 8 -0.000374671 -0.000279707 0.001014148 18 7 0.000463233 -0.000209778 -0.000190154 19 1 0.000342809 0.000067456 -0.000039928 20 6 0.000279252 0.000057413 -0.000054955 21 1 0.000122347 0.000151946 0.000034385 22 6 -0.000275249 -0.000071709 0.000131982 23 1 0.000086428 -0.000077332 -0.000015529 24 1 0.000008667 0.000099147 0.000018471 25 16 -0.000031831 0.000222805 -0.000025496 26 6 -0.000458148 -0.000155401 0.001000451 27 8 0.000242557 -0.000135295 -0.000428976 28 7 0.000107677 0.001077682 0.000816817 29 1 0.000185158 -0.000334113 -0.000110483 30 6 0.000114060 0.000167062 0.000770499 31 1 -0.000067702 -0.000060708 0.000057369 32 6 -0.000091013 -0.000136105 -0.000293578 33 1 0.000044114 -0.000013295 0.000061516 34 1 -0.000123436 0.000002303 -0.000038270 35 16 0.000126808 0.000050150 0.000458099 36 6 0.000146321 0.000042913 -0.000237071 37 8 -0.000260259 -0.000086939 0.000184003 38 7 -0.000283605 -0.000012944 0.000033786 39 1 -0.000005595 0.000104592 -0.000135731 40 6 0.000320317 0.000047012 0.000090539 41 1 -0.000042225 0.000000799 -0.000045863 42 6 0.000011390 0.000060097 -0.000008186 43 1 -0.000030210 0.000060679 0.000008201 44 1 -0.000043402 0.000002709 -0.000028708 45 6 -0.000067973 0.000016145 -0.000043369 46 7 -0.000014270 -0.000084367 0.000089739 47 1 0.000013215 0.000020193 -0.000014817 48 6 0.000044345 0.000101875 -0.000043643 49 1 -0.000011911 0.000003641 0.000006176 50 7 0.000024719 -0.000089791 0.000149179 51 6 0.000041685 0.000042736 -0.000051009 52 1 0.000001771 -0.000027495 0.000009854 53 6 0.000120555 0.000007626 -0.000499748 54 8 -0.000169653 -0.000092052 0.000050988 55 26 -0.000450805 0.000187474 -0.000121225 56 6 0.000164237 -0.000224807 -0.000062369 57 6 -0.000010248 0.000213334 -0.000116705 58 6 -0.000073391 -0.000065300 0.000153586 59 6 -0.000047832 0.000048044 0.000044917 60 7 0.000682500 -0.000059102 0.000557358 61 6 0.000275138 0.000329390 0.000170246 62 6 0.000336723 0.000238162 -0.000295899 63 6 0.000172594 -0.001406706 0.000384733 64 6 -0.000658303 0.000358827 -0.000270113 65 6 0.000157613 0.000746106 -0.000248518 66 6 -0.000184788 -0.000287373 -0.000036448 67 6 -0.000090501 0.000311900 -0.000158225 68 6 0.001650217 0.000277709 -0.001368922 69 8 -0.000668056 -0.000227850 0.000461318 70 8 -0.001626714 0.000326092 -0.000105109 71 7 -0.000044774 -0.000197552 0.000130074 72 6 0.000106819 0.000082955 -0.000109924 73 6 -0.000137282 -0.000010725 0.000112431 74 6 0.000057388 0.000150206 -0.000099633 75 6 0.000232659 0.000042575 -0.000147634 76 6 0.000070487 0.000023016 0.000005467 77 6 -0.000071928 -0.000290284 0.000027583 78 6 -0.000013060 0.000034311 -0.000055601 79 7 0.000147929 -0.000058473 0.000064743 80 6 -0.000028135 -0.000191298 -0.000233310 81 6 -0.000175880 0.000016342 0.000126964 82 6 0.000209568 0.000206763 -0.000021484 83 6 -0.000032215 -0.000022159 -0.000092180 84 6 -0.000117013 0.000036213 0.000007266 85 6 -0.000232787 -0.000135910 -0.000084982 86 6 0.000009987 -0.000007934 -0.000051598 87 7 -0.000130915 0.000182736 -0.000013787 88 6 0.000274271 -0.000026157 -0.000055451 89 6 -0.000117075 0.000060606 -0.000041685 90 6 0.000069291 0.000114794 0.000434607 91 6 -0.000407381 -0.000271498 -0.000027649 92 6 -0.000021834 -0.000038736 -0.000016059 93 6 0.000149715 0.000044436 -0.000149078 94 6 -0.000101530 -0.000095856 0.000331055 95 6 -0.000342690 0.000326145 -0.000464758 96 8 0.000094067 -0.000061406 0.000241481 97 8 0.000192115 0.000186696 -0.000124217 98 1 -0.000004011 -0.000008939 -0.000006235 99 1 -0.000006225 -0.000000398 0.000010316 100 1 0.000028619 -0.000014502 -0.000017443 101 1 0.000074245 0.000064905 -0.000016392 102 1 0.000056711 0.000012636 -0.000043695 103 1 -0.000057773 -0.000006587 0.000026681 104 1 0.000026791 -0.000009207 0.000005543 105 1 0.000016974 -0.000008146 0.000007260 106 1 -0.000008954 -0.000005847 0.000015931 107 1 0.000118603 -0.000171495 0.000029937 108 1 -0.000031479 0.000035603 -0.000019117 109 1 -0.000267014 -0.000218344 0.000143827 110 1 -0.000116775 0.000156411 0.000007279 111 1 -0.000029619 -0.000193977 -0.000176085 112 1 0.000003040 -0.000009877 0.000003886 113 1 -0.000012912 -0.000002320 0.000007485 114 1 0.000016006 -0.000011474 -0.000003994 115 1 -0.000006226 -0.000000936 -0.000012446 116 1 -0.000055519 -0.000010979 -0.000035810 117 1 0.000040583 -0.000020090 0.000058457 118 1 -0.000183664 0.000044898 0.000090514 119 1 -0.000124602 -0.000115163 -0.000097596 120 1 0.000051587 -0.000045394 0.000038915 121 1 0.000067478 -0.000086533 -0.000001081 122 1 0.000025567 0.000034764 -0.000097684 123 1 -0.000085226 -0.000021329 0.000006277 124 1 0.000040610 0.000003719 0.000005255 125 1 -0.000018209 -0.000028896 0.000011968 126 1 0.000057821 0.000022999 0.000163543 127 1 -0.000058602 0.000028220 0.000007147 128 1 0.000036313 0.000039772 0.000027926 129 1 0.000017077 0.000055625 -0.000060994 130 6 0.001372051 -0.000258705 0.001102993 131 8 -0.000309554 -0.000288299 -0.000188411 132 6 0.000066376 -0.000312067 -0.000451017 133 1 -0.000069037 -0.000256166 0.000028814 134 1 -0.000466682 -0.000003942 0.000188411 135 1 -0.000084696 0.000628031 0.000040333 136 7 -0.000541636 -0.001704566 0.001488700 137 1 0.002380912 -0.001871975 -0.001502974 138 1 -0.000391732 0.000064509 -0.000237176 139 6 -0.003302615 -0.000257571 0.000483032 140 8 0.001397933 0.000204710 0.000104556 141 6 0.000284594 0.000482119 0.000328865 142 1 0.000239143 0.000134011 -0.000183276 143 1 0.000242453 -0.000068149 -0.000056307 144 1 0.000202568 -0.000274176 -0.000066071 145 7 0.000377833 0.000121325 0.000267835 146 1 -0.000222362 0.000012066 -0.000218854 147 1 0.000055322 -0.000038494 0.000006538 148 6 0.000854464 -0.003809589 -0.003457245 149 8 -0.000711142 0.001816957 0.000843227 150 6 -0.002513220 -0.001593879 0.000011397 151 1 0.001419234 0.000374397 -0.000106511 152 1 0.000859449 0.000948956 0.000224485 153 1 0.000121131 0.001129511 0.000188622 154 7 0.000290443 -0.000114798 0.000007945 155 1 -0.000080777 0.000131078 0.000107481 156 1 -0.000097731 0.000074777 0.000079681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003809589 RMS 0.000534737 Leave Link 716 at Tue Apr 1 20:16:36 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005111116 RMS 0.000773534 Search for a local minimum. Step number 63 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77353D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 59 61 62 63 DE= -1.74D-05 DEPred=-4.20D-05 R= 4.14D-01 Trust test= 4.14D-01 RLast= 3.72D-01 DXMaxT set to 3.64D-01 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 ITU= -1 -1 0 Eigenvalues --- 0.00027 0.00088 0.00116 0.00229 0.00231 Eigenvalues --- 0.00259 0.00268 0.00277 0.00317 0.00328 Eigenvalues --- 0.00350 0.00361 0.00381 0.00434 0.00502 Eigenvalues --- 0.00529 0.00546 0.00579 0.00604 0.00655 Eigenvalues --- 0.00695 0.00724 0.00768 0.00773 0.00783 Eigenvalues --- 0.00828 0.00857 0.00970 0.01017 0.01080 Eigenvalues --- 0.01149 0.01165 0.01237 0.01239 0.01291 Eigenvalues --- 0.01325 0.01348 0.01387 0.01403 0.01417 Eigenvalues --- 0.01426 0.01431 0.01475 0.01481 0.01541 Eigenvalues --- 0.01548 0.01570 0.01599 0.01601 0.01611 Eigenvalues --- 0.01638 0.01685 0.01687 0.01755 0.01795 Eigenvalues --- 0.01839 0.01869 0.01919 0.01929 0.01961 Eigenvalues --- 0.01968 0.01996 0.02005 0.02018 0.02036 Eigenvalues --- 0.02045 0.02061 0.02072 0.02101 0.02116 Eigenvalues --- 0.02140 0.02149 0.02166 0.02196 0.02209 Eigenvalues --- 0.02235 0.02269 0.02295 0.02345 0.02395 Eigenvalues --- 0.02495 0.02569 0.02613 0.02646 0.02868 Eigenvalues --- 0.02918 0.03042 0.03066 0.03392 0.03425 Eigenvalues --- 0.03501 0.03525 0.03651 0.03713 0.03794 Eigenvalues --- 0.04001 0.04064 0.04199 0.04315 0.04379 Eigenvalues --- 0.04558 0.04647 0.04720 0.04754 0.04805 Eigenvalues --- 0.04853 0.04979 0.05013 0.05032 0.05071 Eigenvalues --- 0.05142 0.05149 0.05208 0.05345 0.05355 Eigenvalues --- 0.05374 0.05412 0.05438 0.05614 0.05664 Eigenvalues --- 0.05671 0.05677 0.05703 0.05754 0.05825 Eigenvalues --- 0.05950 0.06009 0.06192 0.06227 0.06458 Eigenvalues --- 0.06586 0.06646 0.06712 0.06852 0.06891 Eigenvalues --- 0.06994 0.07016 0.07031 0.07048 0.07068 Eigenvalues --- 0.07071 0.07086 0.07175 0.07180 0.07197 Eigenvalues --- 0.07238 0.07319 0.07414 0.07461 0.07511 Eigenvalues --- 0.07517 0.07719 0.07966 0.08075 0.08366 Eigenvalues --- 0.08556 0.08984 0.09124 0.09245 0.09623 Eigenvalues --- 0.09769 0.09800 0.09885 0.09943 0.10223 Eigenvalues --- 0.10353 0.10913 0.11242 0.11602 0.11677 Eigenvalues --- 0.11952 0.12256 0.12716 0.13043 0.13246 Eigenvalues --- 0.13295 0.13376 0.13519 0.13595 0.13662 Eigenvalues --- 0.14039 0.14234 0.14287 0.14586 0.15263 Eigenvalues --- 0.15436 0.15538 0.15666 0.15804 0.15821 Eigenvalues --- 0.15861 0.15890 0.15934 0.15951 0.15965 Eigenvalues --- 0.15985 0.15991 0.15993 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16005 Eigenvalues --- 0.16006 0.16011 0.16019 0.16030 0.16033 Eigenvalues --- 0.16046 0.16059 0.16072 0.16087 0.16124 Eigenvalues --- 0.16135 0.16194 0.16260 0.16366 0.16437 Eigenvalues --- 0.16654 0.16873 0.17272 0.17453 0.17747 Eigenvalues --- 0.17901 0.18123 0.18169 0.18578 0.18921 Eigenvalues --- 0.19044 0.19311 0.19436 0.19641 0.19964 Eigenvalues --- 0.20135 0.20421 0.20579 0.20870 0.21174 Eigenvalues --- 0.21672 0.22019 0.22370 0.22512 0.22639 Eigenvalues --- 0.22698 0.22880 0.22922 0.22971 0.23171 Eigenvalues --- 0.23439 0.23485 0.23584 0.23631 0.23719 Eigenvalues --- 0.23771 0.23827 0.24008 0.24218 0.24313 Eigenvalues --- 0.24341 0.24384 0.24591 0.24679 0.24766 Eigenvalues --- 0.24804 0.24846 0.24873 0.24898 0.24925 Eigenvalues --- 0.24932 0.24951 0.24967 0.24985 0.24986 Eigenvalues --- 0.24997 0.25005 0.25019 0.25040 0.25130 Eigenvalues --- 0.25292 0.25445 0.25777 0.25983 0.26366 Eigenvalues --- 0.26521 0.26943 0.27050 0.27399 0.27470 Eigenvalues --- 0.27858 0.28160 0.28253 0.28418 0.28503 Eigenvalues --- 0.28631 0.28671 0.28717 0.29035 0.29427 Eigenvalues --- 0.29586 0.30046 0.30485 0.30541 0.30599 Eigenvalues --- 0.30862 0.31453 0.31587 0.31755 0.31861 Eigenvalues --- 0.32127 0.32363 0.32441 0.32473 0.32517 Eigenvalues --- 0.32799 0.32867 0.33238 0.33747 0.33791 Eigenvalues --- 0.33866 0.33886 0.33895 0.33916 0.33929 Eigenvalues --- 0.33948 0.33959 0.33967 0.33978 0.33999 Eigenvalues --- 0.34009 0.34021 0.34043 0.34126 0.34141 Eigenvalues --- 0.34173 0.34174 0.34209 0.34225 0.34236 Eigenvalues --- 0.34244 0.34266 0.34267 0.34289 0.34319 Eigenvalues --- 0.34334 0.34340 0.34349 0.34357 0.34365 Eigenvalues --- 0.34376 0.34377 0.34392 0.34417 0.34421 Eigenvalues --- 0.34428 0.34437 0.34444 0.34452 0.34457 Eigenvalues --- 0.34496 0.34523 0.34537 0.34568 0.34577 Eigenvalues --- 0.34608 0.34622 0.34645 0.34672 0.34723 Eigenvalues --- 0.34738 0.34818 0.34832 0.34918 0.35024 Eigenvalues --- 0.35162 0.35418 0.35586 0.35608 0.35662 Eigenvalues --- 0.35765 0.36142 0.36286 0.36367 0.36985 Eigenvalues --- 0.37403 0.37578 0.37949 0.38181 0.38666 Eigenvalues --- 0.39205 0.39632 0.39965 0.40935 0.41243 Eigenvalues --- 0.41728 0.42033 0.42197 0.43296 0.43869 Eigenvalues --- 0.44366 0.44701 0.45024 0.45215 0.45364 Eigenvalues --- 0.45471 0.45641 0.45943 0.45976 0.46034 Eigenvalues --- 0.46127 0.46406 0.47027 0.47725 0.48314 Eigenvalues --- 0.48522 0.48648 0.48775 0.49040 0.49076 Eigenvalues --- 0.49482 0.49840 0.50597 0.51311 0.51426 Eigenvalues --- 0.52105 0.52580 0.52641 0.53055 0.54225 Eigenvalues --- 0.54783 0.56303 0.58550 0.61485 0.69991 Eigenvalues --- 0.74253 0.76503 0.82492 0.83133 0.84887 Eigenvalues --- 0.88252 0.89793 0.90737 0.91076 0.91441 Eigenvalues --- 0.92144 0.93076 0.99526 1.45850 3.95911 Eigenvalues --- 22.60746 29.14292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 RFO step: Lambda=-6.02375315D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -1.74D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3562734274D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 1.12D-02 Info= 0 Equed=N FErr= 1.72D-15 BErr= 7.15D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.64474 0.23620 0.11906 Iteration 1 RMS(Cart)= 0.01148112 RMS(Int)= 0.00009254 Iteration 2 RMS(Cart)= 0.00011731 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001073 ITry= 1 IFail=0 DXMaxC= 9.26D-02 DCOld= 1.00D+10 DXMaxT= 3.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98276 -0.00192 0.00013 0.00008 0.00021 1.98297 R2 2.73912 0.00153 -0.00001 0.00052 0.00051 2.73962 R3 2.58397 0.00070 -0.00031 0.00077 0.00045 2.58442 R4 2.06580 0.00013 0.00018 0.00015 0.00033 2.06614 R5 2.91603 0.00112 0.00005 0.00004 0.00009 2.91612 R6 2.92140 -0.00014 -0.00023 -0.00002 -0.00024 2.92116 R7 2.07549 -0.00027 -0.00004 0.00001 -0.00003 2.07546 R8 2.07242 -0.00007 -0.00009 -0.00018 -0.00027 2.07215 R9 2.88930 -0.00118 0.00007 0.00005 0.00011 2.88941 R10 2.06143 0.00001 0.00004 -0.00003 0.00001 2.06144 R11 2.06535 -0.00025 0.00001 0.00004 0.00005 2.06540 R12 3.48353 -0.00064 0.00024 0.00015 0.00039 3.48392 R13 3.44913 -0.00006 0.00001 -0.00006 -0.00005 3.44908 R14 4.75212 -0.00068 -0.00118 -0.00091 -0.00209 4.75003 R15 2.06592 -0.00001 -0.00001 -0.00003 -0.00005 2.06587 R16 2.06343 0.00004 0.00001 0.00001 0.00001 2.06344 R17 2.06657 -0.00001 -0.00000 0.00001 0.00001 2.06658 R18 2.32166 0.00021 -0.00008 0.00022 0.00014 2.32180 R19 2.57176 0.00312 0.00029 -0.00034 -0.00005 2.57171 R20 1.92061 -0.00004 -0.00014 0.00014 0.00001 1.92062 R21 2.76307 -0.00014 0.00004 0.00015 0.00018 2.76325 R22 2.59735 0.00063 0.00015 0.00004 0.00019 2.59753 R23 2.06901 -0.00010 -0.00002 0.00005 0.00004 2.06905 R24 2.91848 0.00067 -0.00005 -0.00007 -0.00012 2.91835 R25 2.90679 0.00049 -0.00001 -0.00002 -0.00003 2.90676 R26 2.06877 0.00009 0.00008 -0.00009 -0.00001 2.06876 R27 2.06769 -0.00008 -0.00005 -0.00000 -0.00006 2.06763 R28 3.46141 0.00093 0.00022 -0.00004 0.00018 3.46159 R29 3.59161 -0.00024 0.00021 0.00069 0.00090 3.59252 R30 2.33228 -0.00037 0.00008 -0.00016 -0.00008 2.33221 R31 2.54905 0.00021 -0.00022 0.00026 0.00005 2.54910 R32 1.91419 -0.00016 -0.00013 0.00003 -0.00010 1.91409 R33 2.74780 0.00052 -0.00028 0.00009 -0.00019 2.74761 R34 2.58718 -0.00071 -0.00027 0.00017 -0.00010 2.58708 R35 2.07064 0.00002 -0.00004 0.00014 0.00010 2.07075 R36 2.90549 0.00041 0.00019 0.00018 0.00037 2.90586 R37 2.91262 -0.00040 -0.00006 -0.00031 -0.00037 2.91225 R38 2.06726 -0.00006 0.00005 -0.00003 0.00002 2.06728 R39 2.06656 -0.00006 -0.00005 -0.00002 -0.00007 2.06649 R40 3.47939 0.00028 0.00004 0.00017 0.00021 3.47960 R41 3.57338 0.00008 0.00014 0.00011 0.00025 3.57363 R42 2.33508 -0.00003 0.00015 -0.00001 0.00014 2.33523 R43 2.56313 -0.00014 -0.00013 -0.00006 -0.00019 2.56293 R44 1.93231 0.00014 -0.00003 0.00006 0.00003 1.93234 R45 2.75707 -0.00007 0.00003 -0.00004 -0.00000 2.75707 R46 2.06770 -0.00005 0.00004 -0.00002 0.00001 2.06772 R47 2.91220 -0.00053 0.00006 0.00003 0.00009 2.91229 R48 2.91992 0.00006 0.00003 0.00009 0.00011 2.92003 R49 2.06233 0.00005 -0.00003 0.00009 0.00006 2.06239 R50 2.07606 -0.00003 -0.00002 0.00002 -0.00000 2.07605 R51 2.82769 -0.00027 -0.00005 0.00007 0.00002 2.82771 R52 2.62392 0.00004 0.00005 -0.00003 0.00001 2.62394 R53 2.59468 -0.00036 -0.00005 0.00006 0.00001 2.59470 R54 1.90671 0.00000 -0.00000 -0.00000 -0.00001 1.90670 R55 2.57190 0.00022 -0.00002 -0.00001 -0.00002 2.57188 R56 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04004 R57 2.49418 0.00014 -0.00001 -0.00000 -0.00002 2.49416 R58 2.60639 -0.00047 -0.00002 0.00003 0.00001 2.60641 R59 3.84851 -0.00011 0.00014 0.00008 0.00022 3.84873 R60 2.03884 -0.00002 0.00001 -0.00003 -0.00002 2.03882 R61 2.33252 -0.00011 -0.00003 -0.00000 -0.00004 2.33248 R62 2.56835 0.00024 0.00003 -0.00005 -0.00002 2.56833 R63 3.82084 -0.00023 -0.00009 -0.00004 -0.00013 3.82071 R64 3.86137 0.00009 -0.00008 0.00016 0.00007 3.86144 R65 3.84971 0.00005 0.00005 0.00013 0.00018 3.84989 R66 3.80960 -0.00055 0.00011 -0.00013 -0.00003 3.80957 R67 2.63853 0.00051 0.00010 0.00010 0.00019 2.63872 R68 2.63357 0.00109 0.00002 -0.00006 -0.00004 2.63354 R69 2.06175 -0.00004 0.00001 0.00000 0.00001 2.06176 R70 2.62132 0.00037 -0.00014 0.00002 -0.00012 2.62120 R71 2.64565 -0.00050 0.00002 -0.00001 0.00000 2.64566 R72 2.05007 -0.00015 -0.00004 0.00004 0.00000 2.05007 R73 2.64065 -0.00111 -0.00007 0.00001 -0.00006 2.64059 R74 2.63623 -0.00166 0.00004 -0.00000 0.00004 2.63627 R75 2.05091 -0.00002 -0.00000 0.00002 0.00002 2.05093 R76 2.64345 0.00032 0.00002 -0.00003 -0.00001 2.64344 R77 2.62418 0.00050 0.00002 -0.00001 0.00001 2.62419 R78 2.05026 -0.00000 -0.00001 -0.00000 -0.00001 2.05025 R79 2.59064 -0.00042 -0.00018 -0.00003 -0.00021 2.59042 R80 2.59719 0.00082 0.00016 -0.00004 0.00012 2.59732 R81 2.76770 0.00144 0.00031 -0.00041 -0.00011 2.76759 R82 2.58694 -0.00099 -0.00019 0.00031 0.00012 2.58706 R83 2.84271 -0.00058 -0.00008 0.00012 0.00005 2.84276 R84 2.75830 -0.00040 0.00012 -0.00019 -0.00007 2.75823 R85 2.83830 -0.00004 -0.00005 0.00018 0.00013 2.83843 R86 2.07119 0.00011 -0.00006 0.00025 0.00019 2.07138 R87 2.07280 0.00005 0.00007 -0.00024 -0.00017 2.07263 R88 2.08194 -0.00030 -0.00018 0.00041 0.00023 2.08217 R89 2.92534 0.00053 -0.00007 -0.00004 -0.00010 2.92523 R90 2.06841 0.00008 0.00005 -0.00013 -0.00008 2.06834 R91 2.07235 -0.00004 -0.00003 0.00007 0.00004 2.07240 R92 2.93351 0.00119 0.00013 0.00012 0.00026 2.93376 R93 2.07558 -0.00004 0.00001 -0.00000 0.00001 2.07560 R94 2.06792 -0.00006 0.00004 -0.00000 0.00004 2.06796 R95 2.36363 -0.00068 -0.00000 0.00023 0.00023 2.36385 R96 2.42039 0.00161 -0.00006 -0.00038 -0.00044 2.41995 R97 2.59034 -0.00042 -0.00012 0.00005 -0.00007 2.59026 R98 2.58993 -0.00061 0.00014 -0.00011 0.00004 2.58997 R99 2.73252 0.00103 -0.00010 0.00001 -0.00009 2.73243 R100 2.60985 0.00027 -0.00001 0.00003 0.00002 2.60987 R101 2.83949 -0.00001 -0.00001 0.00003 0.00002 2.83951 R102 2.75554 -0.00181 0.00003 0.00001 0.00004 2.75559 R103 2.82716 -0.00031 -0.00006 -0.00003 -0.00009 2.82708 R104 2.07030 0.00003 0.00004 -0.00000 0.00004 2.07034 R105 2.07838 -0.00001 -0.00000 0.00000 -0.00000 2.07837 R106 2.06760 -0.00001 -0.00003 0.00000 -0.00003 2.06757 R107 2.90121 0.00006 0.00002 -0.00010 -0.00008 2.90113 R108 2.06431 -0.00002 -0.00000 0.00000 -0.00000 2.06431 R109 2.06614 0.00001 0.00002 -0.00002 0.00000 2.06614 R110 2.06984 0.00004 0.00002 -0.00001 0.00001 2.06985 R111 2.07285 -0.00004 -0.00001 0.00001 0.00000 2.07285 R112 2.59730 -0.00061 -0.00002 -0.00003 -0.00005 2.59725 R113 2.58105 0.00033 0.00006 -0.00008 -0.00002 2.58103 R114 2.73637 -0.00089 -0.00004 -0.00004 -0.00007 2.73630 R115 2.60471 -0.00077 0.00006 -0.00001 0.00006 2.60477 R116 2.83900 0.00012 0.00005 0.00006 0.00010 2.83910 R117 2.75744 0.00071 -0.00003 0.00004 0.00001 2.75746 R118 2.83143 -0.00059 -0.00001 -0.00008 -0.00009 2.83134 R119 2.07481 0.00009 0.00008 0.00003 0.00011 2.07492 R120 2.07853 -0.00003 -0.00001 -0.00003 -0.00004 2.07849 R121 2.06582 0.00002 0.00004 -0.00000 0.00003 2.06585 R122 2.90283 -0.00003 -0.00002 0.00005 0.00003 2.90286 R123 2.06264 -0.00001 -0.00003 -0.00005 -0.00008 2.06256 R124 2.06629 -0.00001 0.00001 -0.00003 -0.00003 2.06626 R125 2.07014 0.00001 0.00000 -0.00000 -0.00000 2.07013 R126 2.07268 -0.00001 -0.00001 0.00002 0.00002 2.07270 R127 2.58801 0.00009 -0.00014 -0.00000 -0.00014 2.58787 R128 2.58955 0.00023 0.00014 0.00001 0.00016 2.58971 R129 2.75643 0.00023 0.00007 -0.00006 0.00001 2.75645 R130 2.58474 0.00021 -0.00003 -0.00007 -0.00010 2.58465 R131 2.83470 -0.00004 -0.00002 0.00000 -0.00001 2.83468 R132 2.77299 -0.00015 0.00000 0.00007 0.00008 2.77307 R133 2.83775 -0.00032 -0.00004 -0.00013 -0.00017 2.83758 R134 2.07815 -0.00001 0.00000 0.00000 0.00000 2.07816 R135 2.07708 0.00001 -0.00000 0.00002 0.00002 2.07710 R136 2.06744 0.00001 0.00001 0.00002 0.00003 2.06746 R137 2.93138 -0.00003 0.00004 0.00014 0.00019 2.93157 R138 2.07529 0.00004 0.00001 0.00003 0.00004 2.07533 R139 2.07530 0.00000 0.00001 -0.00000 0.00001 2.07531 R140 2.97513 -0.00008 -0.00024 0.00012 -0.00013 2.97500 R141 2.07519 -0.00005 -0.00004 -0.00016 -0.00020 2.07499 R142 2.07236 0.00002 0.00005 0.00005 0.00009 2.07245 R143 2.36495 -0.00005 0.00003 0.00009 0.00012 2.36507 R144 2.39239 0.00026 0.00015 -0.00021 -0.00007 2.39232 R145 2.33208 0.00004 0.00007 -0.00011 -0.00004 2.33204 R146 2.87511 -0.00036 -0.00002 -0.00016 -0.00018 2.87493 R147 2.06759 0.00023 0.00014 -0.00004 0.00010 2.06769 R148 2.06980 -0.00032 -0.00012 0.00001 -0.00011 2.06970 R149 2.07733 0.00004 0.00005 0.00012 0.00017 2.07750 R150 1.91066 0.00311 -0.00002 0.00032 0.00030 1.91095 R151 1.90454 0.00042 0.00002 0.00018 0.00020 1.90474 R152 2.31336 -0.00003 -0.00010 0.00006 -0.00004 2.31332 R153 2.87757 0.00013 0.00008 0.00005 0.00014 2.87770 R154 2.06550 0.00015 -0.00012 0.00002 -0.00010 2.06540 R155 2.06782 0.00015 0.00010 -0.00001 0.00009 2.06791 R156 2.07215 -0.00026 0.00002 0.00001 0.00004 2.07219 R157 1.93395 -0.00031 0.00003 -0.00016 -0.00013 1.93382 R158 1.90732 -0.00001 -0.00000 -0.00002 -0.00003 1.90730 R159 2.32367 -0.00035 0.00004 -0.00012 -0.00007 2.32360 R160 2.86989 0.00055 -0.00008 0.00011 0.00002 2.86991 R161 2.07164 -0.00046 -0.00017 -0.00013 -0.00030 2.07134 R162 2.07461 -0.00023 -0.00026 -0.00007 -0.00033 2.07428 R163 2.05889 0.00088 0.00038 0.00002 0.00040 2.05929 R164 1.92882 0.00007 0.00009 -0.00002 0.00007 1.92889 R165 1.91457 0.00003 0.00000 -0.00004 -0.00003 1.91453 A1 2.05563 0.00066 0.00143 0.00011 0.00159 2.05721 A2 2.08247 -0.00118 0.00160 0.00027 0.00192 2.08440 A3 2.09348 0.00059 0.00074 0.00137 0.00216 2.09564 A4 1.91788 -0.00143 0.00026 -0.00026 0.00000 1.91788 A5 1.92145 0.00237 0.00011 -0.00009 0.00002 1.92147 A6 1.96802 -0.00044 0.00021 0.00082 0.00103 1.96905 A7 1.94763 -0.00064 -0.00069 -0.00071 -0.00140 1.94622 A8 1.85594 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-0.00018 0.00751 -0.00200 0.00550 2.62407 D441 -1.57678 -0.00020 0.00813 -0.00213 0.00600 -1.57078 D442 -2.40178 0.00062 -0.01320 -0.00282 -0.01603 -2.41781 D443 -0.26781 0.00044 -0.01366 -0.00294 -0.01660 -0.28441 D444 1.84488 0.00033 -0.01443 -0.00307 -0.01750 1.82738 D445 0.75424 -0.00040 -0.01550 0.00215 -0.01335 0.74089 D446 2.88821 -0.00057 -0.01595 0.00204 -0.01391 2.87430 D447 -1.28228 -0.00068 -0.01672 0.00190 -0.01481 -1.29710 D448 -0.95238 -0.00140 -0.03747 -0.00011 -0.03758 -0.98996 D449 1.12341 -0.00007 -0.03558 0.00036 -0.03521 1.08820 D450 -3.05733 -0.00088 -0.03519 0.00037 -0.03482 -3.09215 D451 2.15102 -0.00032 -0.03846 -0.00221 -0.04066 2.11036 D452 -2.05638 0.00101 -0.03657 -0.00173 -0.03829 -2.09467 D453 0.04607 0.00020 -0.03617 -0.00172 -0.03790 0.00817 Item Value Threshold Converged? Maximum Force 0.005111 0.002500 NO RMS Force 0.000774 0.001667 YES Maximum Displacement 0.092579 0.010000 NO RMS Displacement 0.011486 0.006667 NO Predicted change in Energy=-3.043444D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 20:16:37 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.784349 -1.627191 2.566414 2 1 0 16.443102 -2.027389 1.854372 3 6 0 14.984874 -0.480804 2.181186 4 1 0 14.735855 0.112832 3.064933 5 6 0 15.736761 0.360094 1.128170 6 1 0 15.966670 -0.305063 0.284996 7 1 0 15.058817 1.137096 0.755274 8 6 0 17.079967 0.953927 1.553653 9 1 0 17.683507 0.192199 2.049134 10 1 0 17.630792 1.282742 0.668756 11 16 0 17.070307 2.375522 2.727485 12 6 0 16.112438 3.590418 1.759094 13 1 0 15.066228 3.282347 1.683936 14 1 0 16.176595 4.540473 2.293493 15 1 0 16.545689 3.714685 0.762708 16 6 0 13.639133 -0.878958 1.533117 17 8 0 12.633800 -0.175507 1.596592 18 7 0 21.355635 10.707175 0.039686 19 1 0 21.121018 10.647244 -0.947392 20 6 0 21.141852 9.457473 0.768186 21 1 0 20.151044 9.443826 1.233914 22 6 0 21.283849 8.268890 -0.207546 23 1 0 22.297913 8.252027 -0.619672 24 1 0 21.122873 7.329036 0.329031 25 16 0 20.134949 8.306941 -1.633746 26 6 0 22.142502 9.254724 1.918675 27 8 0 21.770214 8.689414 2.950641 28 7 0 21.448082 9.443050 6.222016 29 1 0 20.478578 9.488462 5.932268 30 6 0 21.841538 8.322368 7.060644 31 1 0 22.088154 8.675517 8.068228 32 6 0 20.725877 7.265991 7.123336 33 1 0 20.556556 6.834876 6.132271 34 1 0 21.044595 6.466054 7.797391 35 16 0 19.130397 7.987606 7.692717 36 6 0 23.134738 7.653498 6.555447 37 8 0 23.993140 7.255499 7.350316 38 7 0 23.230874 7.489856 5.212548 39 1 0 22.587564 7.975890 4.583639 40 6 0 24.449098 6.945923 4.622053 41 1 0 24.840637 6.215422 5.336416 42 6 0 24.196061 6.276290 3.257281 43 1 0 23.871553 7.038115 2.546363 44 1 0 25.164386 5.914237 2.885552 45 6 0 23.191461 5.167335 3.266810 46 7 0 23.501289 3.846143 3.560859 47 1 0 24.412235 3.481210 3.795479 48 6 0 22.363266 3.106722 3.458774 49 1 0 22.313907 2.041386 3.626201 50 7 0 21.344840 3.875862 3.122254 51 6 0 21.844352 5.155790 3.001402 52 1 0 21.205294 5.986917 2.746750 53 6 0 25.451633 8.116455 4.510421 54 8 0 25.615682 8.771424 3.477179 55 26 0 19.432000 3.224681 2.867333 56 6 0 20.353694 0.017899 3.663481 57 6 0 20.060876 2.574351 -0.423651 58 6 0 18.513561 6.439571 2.061202 59 6 0 18.851356 3.876087 6.158358 60 7 0 20.085588 1.619774 1.825747 61 6 0 20.326017 0.360103 2.309995 62 6 0 20.573417 -0.586286 1.220025 63 6 0 20.546334 0.152100 0.067525 64 6 0 20.240117 1.523193 0.463441 65 6 0 20.735926 -0.346368 -1.336640 66 6 0 20.677249 -2.077939 1.384865 67 6 0 19.292566 -2.745890 1.565686 68 6 0 18.409368 -2.784889 0.289505 69 8 0 18.976488 -2.948469 -0.813383 70 8 0 17.146176 -2.688738 0.476561 71 7 0 19.295961 4.310542 1.141696 72 6 0 19.626328 3.868460 -0.112999 73 6 0 19.447131 4.918007 -1.091305 74 6 0 18.993919 6.022004 -0.396190 75 6 0 18.914516 5.619634 1.003139 76 6 0 19.717903 4.775563 -2.562428 77 6 0 18.638937 7.379220 -0.915846 78 6 0 17.562863 7.393232 -2.010721 79 7 0 18.749847 4.836140 3.910571 80 6 0 18.448484 6.079077 3.407302 81 6 0 18.082687 6.988092 4.473392 82 6 0 18.158989 6.261766 5.642394 83 6 0 18.592716 4.920709 5.264686 84 6 0 17.751264 8.439448 4.271176 85 6 0 17.905226 6.696636 7.053540 86 6 0 16.501557 7.264145 7.313031 87 7 0 19.586053 2.160982 4.572858 88 6 0 19.320954 2.608709 5.839599 89 6 0 19.614532 1.573003 6.823866 90 6 0 20.064634 0.483358 6.130481 91 6 0 20.024265 0.870383 4.715570 92 6 0 19.426129 1.729571 8.303779 93 6 0 20.521753 -0.846140 6.657955 94 6 0 19.567842 -2.038760 6.385366 95 6 0 20.099479 -3.081375 5.332393 96 8 0 19.340510 -4.058210 5.142361 97 8 0 21.215627 -2.826815 4.791955 98 1 0 19.998343 2.577625 8.707197 99 1 0 18.372202 1.902863 8.563294 100 1 0 19.747803 0.830079 8.837067 101 1 0 18.496819 8.923229 3.626418 102 1 0 16.771507 8.579770 3.791447 103 1 0 17.738224 8.984709 5.218600 104 1 0 20.571269 4.113611 -2.746496 105 1 0 18.860560 4.344098 -3.099478 106 1 0 19.949477 5.741286 -3.021595 107 1 0 20.347930 -1.368578 -1.414357 108 1 0 20.190913 0.269983 -2.061907 109 1 0 21.796110 -0.334542 -1.636490 110 1 0 19.375543 -2.591248 7.314595 111 1 0 18.586453 -1.687985 6.043943 112 1 0 16.300081 8.151927 6.707377 113 1 0 15.757405 6.502632 7.055375 114 1 0 16.372681 7.529648 8.369404 115 1 0 17.875314 6.831329 -2.895064 116 1 0 16.654037 6.923283 -1.619691 117 1 0 17.320325 8.417889 -2.318051 118 1 0 19.458929 -3.779783 1.897012 119 1 0 18.753366 -2.265610 2.387953 120 1 0 21.472052 -1.126795 6.184410 121 1 0 20.706213 -0.742521 7.735587 122 1 0 21.149427 -2.515156 0.499509 123 1 0 21.283762 -2.328811 2.263432 124 1 0 18.680499 4.064672 7.213037 125 1 0 18.228930 7.460323 1.826824 126 1 0 20.241437 2.358252 -1.471318 127 1 0 20.655875 -0.996660 3.927520 128 1 0 18.038052 5.841964 7.719259 129 1 0 18.286260 8.007591 -0.094827 130 6 0 15.421670 -2.383839 3.646377 131 8 0 14.509380 -2.057867 4.410824 132 6 0 16.232520 -3.658437 3.826447 133 1 0 15.595987 -4.402073 4.315375 134 1 0 16.587951 -4.039946 2.863297 135 1 0 17.123762 -3.514172 4.453731 136 7 0 13.705947 -2.010635 0.780213 137 1 0 14.565992 -2.538239 0.712776 138 1 0 12.890887 -2.301796 0.263631 139 6 0 21.123331 11.915540 0.652295 140 8 0 20.989170 12.028416 1.863832 141 6 0 21.019659 13.111467 -0.284711 142 1 0 21.550932 13.955997 0.161482 143 1 0 21.416759 12.916261 -1.285549 144 1 0 19.965264 13.398229 -0.376642 145 7 0 23.416568 9.624023 1.673783 146 1 0 24.161245 9.416359 2.344261 147 1 0 23.632159 10.146189 0.837393 148 6 0 22.249030 10.547195 6.105480 149 8 0 23.392875 10.558846 6.556462 150 6 0 21.636362 11.707207 5.340343 151 1 0 21.330354 11.401306 4.333252 152 1 0 20.740373 12.076937 5.855481 153 1 0 22.372608 12.507074 5.265063 154 7 0 26.117732 8.373106 5.666967 155 1 0 25.703868 8.000023 6.522189 156 1 0 26.548807 9.287831 5.729234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335152 0.0149211 0.0134128 Leave Link 202 at Tue Apr 1 20:16:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.0216205380 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 20:16:37 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75187 LenP2D= 218532. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1285 1291 1301 1304 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 20:16:40 2025, MaxMem= 4026531840 cpu: 61.5 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 20:16:40 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000050 0.002280 0.001115 Rot= 1.000000 -0.000061 -0.000025 0.000005 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98741193189 Leave Link 401 at Tue Apr 1 20:16:51 2025, MaxMem= 4026531840 cpu: 186.9 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87983807427 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87983807427 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-04 BMatP= 7.30D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.816 Goal= None Shift= 0.000 GapD= 0.816 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.45D-05 MaxDP=4.82D-03 OVMax= 6.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.45D-05 CP: 1.00D+00 E= -5072.88117100429 Delta-E= -0.001332930016 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88117100429 IErMin= 2 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 7.30D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.550D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D-01 0.105D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.78D-06 MaxDP=9.45D-04 DE=-1.33D-03 OVMax= 2.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.41D-06 CP: 1.00D+00 1.07D+00 E= -5072.88116623352 Delta-E= 0.000004770773 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88117100429 IErMin= 2 ErrMin= 1.33D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 1.42D-05 IDIUse=3 WtCom= 4.28D-01 WtEn= 5.72D-01 Coeff-Com: -0.474D-01 0.661D+00 0.386D+00 Coeff-En: 0.000D+00 0.567D+00 0.433D+00 Coeff: -0.203D-01 0.607D+00 0.413D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=8.48D-04 DE= 4.77D-06 OVMax= 2.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 1.00D+00 1.08D+00 3.06D-01 E= -5072.88118576826 Delta-E= -0.000019534738 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88118576826 IErMin= 4 ErrMin= 6.88D-05 ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-01 0.300D+00 0.318D+00 0.407D+00 Coeff: -0.247D-01 0.300D+00 0.318D+00 0.407D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.71D-04 DE=-1.95D-05 OVMax= 1.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.09D+00 5.14D-01 4.19D-01 E= -5072.88119146449 Delta-E= -0.000005696238 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88119146449 IErMin= 5 ErrMin= 5.54D-05 ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 7.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.147D+00 0.211D+00 0.355D+00 0.300D+00 Coeff: -0.133D-01 0.147D+00 0.211D+00 0.355D+00 0.300D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.49D-04 DE=-5.70D-06 OVMax= 4.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.77D-07 CP: 1.00D+00 1.09D+00 5.04D-01 5.09D-01 4.46D-01 E= -5072.88119281479 Delta-E= -0.000001350294 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88119281479 IErMin= 6 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.574D-01 0.107D+00 0.212D+00 0.267D+00 0.362D+00 Coeff: -0.570D-02 0.574D-01 0.107D+00 0.212D+00 0.267D+00 0.362D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.83D-07 MaxDP=1.10D-04 DE=-1.35D-06 OVMax= 2.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.09D+00 4.92D-01 5.74D-01 4.66D-01 CP: 4.41D-01 E= -5072.88119303986 Delta-E= -0.000000225067 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88119303986 IErMin= 7 ErrMin= 6.99D-06 ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-03 0.244D-02 0.239D-01 0.671D-01 0.133D+00 0.316D+00 Coeff-Com: 0.459D+00 Coeff: -0.706D-03 0.244D-02 0.239D-01 0.671D-01 0.133D+00 0.316D+00 Coeff: 0.459D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=4.54D-05 DE=-2.25D-07 OVMax= 1.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.09D+00 5.06D-01 5.58D-01 5.34D-01 CP: 5.97D-01 5.38D-01 E= -5072.88119311714 Delta-E= -0.000000077289 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88119311714 IErMin= 8 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 7.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03-0.934D-02-0.423D-02 0.579D-02 0.412D-01 0.152D+00 Coeff-Com: 0.318D+00 0.495D+00 Coeff: 0.566D-03-0.934D-02-0.423D-02 0.579D-02 0.412D-01 0.152D+00 Coeff: 0.318D+00 0.495D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.28D-05 DE=-7.73D-08 OVMax= 4.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.98D-08 CP: 1.00D+00 1.09D+00 5.05D-01 5.67D-01 5.37D-01 CP: 6.28D-01 7.09D-01 9.05D-01 E= -5072.88119313227 Delta-E= -0.000000015123 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88119313227 IErMin= 9 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 9.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.593D-02-0.642D-02-0.744D-02 0.255D-02 0.406D-01 Coeff-Com: 0.113D+00 0.281D+00 0.582D+00 Coeff: 0.440D-03-0.593D-02-0.642D-02-0.744D-02 0.255D-02 0.406D-01 Coeff: 0.113D+00 0.281D+00 0.582D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.98D-08 MaxDP=2.19D-05 DE=-1.51D-08 OVMax= 3.80D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.64D-08 CP: 1.00D+00 1.09D+00 5.05D-01 5.68D-01 5.47D-01 CP: 6.55D-01 7.64D-01 1.16D+00 1.08D+00 E= -5072.88119313525 Delta-E= -0.000000002983 Rises=F Damp=F DIIS: error= 9.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88119313525 IErMin=10 ErrMin= 9.51D-07 ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-04 0.326D-04-0.305D-02-0.915D-02-0.195D-01-0.457D-01 Coeff-Com: -0.725D-01-0.274D-01 0.478D+00 0.700D+00 Coeff: 0.670D-04 0.326D-04-0.305D-02-0.915D-02-0.195D-01-0.457D-01 Coeff: -0.725D-01-0.274D-01 0.478D+00 0.700D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.03D-08 MaxDP=2.84D-05 DE=-2.98D-09 OVMax= 4.83D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 1.00D+00 1.09D+00 5.06D-01 5.70D-01 5.54D-01 CP: 6.83D-01 8.42D-01 1.41D+00 1.69D+00 8.35D-01 E= -5072.88119313911 Delta-E= -0.000000003864 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88119313911 IErMin=11 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 7.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.373D-02 0.117D-02-0.383D-02-0.196D-01-0.675D-01 Coeff-Com: -0.137D+00-0.194D+00 0.970D-01 0.663D+00 0.657D+00 Coeff: -0.205D-03 0.373D-02 0.117D-02-0.383D-02-0.196D-01-0.675D-01 Coeff: -0.137D+00-0.194D+00 0.970D-01 0.663D+00 0.657D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=2.75D-05 DE=-3.86D-09 OVMax= 4.52D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.09D+00 5.06D-01 5.72D-01 5.60D-01 CP: 7.04D-01 9.10D-01 1.68D+00 2.09D+00 1.49D+00 CP: 7.72D-01 E= -5072.88119314088 Delta-E= -0.000000001764 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88119314088 IErMin=12 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-03 0.313D-02 0.236D-02 0.873D-03-0.784D-02-0.370D-01 Coeff-Com: -0.840D-01-0.148D+00-0.113D+00 0.260D+00 0.539D+00 0.584D+00 Coeff: -0.200D-03 0.313D-02 0.236D-02 0.873D-03-0.784D-02-0.370D-01 Coeff: -0.840D-01-0.148D+00-0.113D+00 0.260D+00 0.539D+00 0.584D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.14D-08 MaxDP=1.59D-05 DE=-1.76D-09 OVMax= 2.39D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 5.06D-01 5.73D-01 5.65D-01 CP: 7.17D-01 9.43D-01 1.83D+00 2.36D+00 1.66D+00 CP: 1.24D+00 8.00D-01 E= -5072.88119314109 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88119314109 IErMin=13 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-04 0.113D-02 0.137D-02 0.178D-02 0.408D-04-0.696D-02 Coeff-Com: -0.205D-01-0.495D-01-0.106D+00-0.451D-02 0.192D+00 0.410D+00 Coeff-Com: 0.582D+00 Coeff: -0.824D-04 0.113D-02 0.137D-02 0.178D-02 0.408D-04-0.696D-02 Coeff: -0.205D-01-0.495D-01-0.106D+00-0.451D-02 0.192D+00 0.410D+00 Coeff: 0.582D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=6.59D-06 DE=-2.07D-10 OVMax= 8.93D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.51D-09 CP: 1.00D+00 1.09D+00 5.06D-01 5.73D-01 5.66D-01 CP: 7.21D-01 9.57D-01 1.88D+00 2.47D+00 1.77D+00 CP: 1.31D+00 1.06D+00 7.69D-01 E= -5072.88119314186 Delta-E= -0.000000000775 Rises=F Damp=F DIIS: error= 7.80D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88119314186 IErMin=14 ErrMin= 7.80D-08 ErrMax= 7.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-12 BMatP= 3.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-06-0.111D-03 0.272D-03 0.950D-03 0.205D-02 0.508D-02 Coeff-Com: 0.847D-02 0.624D-02-0.389D-01-0.725D-01-0.191D-01 0.115D+00 Coeff-Com: 0.396D+00 0.597D+00 Coeff: -0.948D-06-0.111D-03 0.272D-03 0.950D-03 0.205D-02 0.508D-02 Coeff: 0.847D-02 0.624D-02-0.389D-01-0.725D-01-0.191D-01 0.115D+00 Coeff: 0.396D+00 0.597D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.04D-09 MaxDP=2.86D-06 DE=-7.75D-10 OVMax= 4.00D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.03D-09 CP: 1.00D+00 1.09D+00 5.06D-01 5.73D-01 5.66D-01 CP: 7.23D-01 9.62D-01 1.90D+00 2.50D+00 1.81D+00 CP: 1.37D+00 1.12D+00 1.02D+00 8.62D-01 E= -5072.88119314166 Delta-E= 0.000000000200 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88119314186 IErMin=15 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 9.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04-0.247D-03-0.215D-04 0.373D-03 0.137D-02 0.444D-02 Coeff-Com: 0.875D-02 0.116D-01-0.102D-01-0.484D-01-0.414D-01 0.155D-01 Coeff-Com: 0.181D+00 0.405D+00 0.472D+00 Coeff: 0.117D-04-0.247D-03-0.215D-04 0.373D-03 0.137D-02 0.444D-02 Coeff: 0.875D-02 0.116D-01-0.102D-01-0.484D-01-0.414D-01 0.155D-01 Coeff: 0.181D+00 0.405D+00 0.472D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=8.31D-07 DE= 2.00D-10 OVMax= 1.28D-06 SCF Done: E(RB3LYP) = -5072.88119314 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0158 KE= 4.994046872170D+03 PE=-4.949953983110D+04 EE= 2.067459014525D+04 Leave Link 502 at Tue Apr 1 20:22:39 2025, MaxMem= 4026531840 cpu: 6250.9 elap: 348.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 20:22:39 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75187 LenP2D= 218532. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 20:22:40 2025, MaxMem= 4026531840 cpu: 14.1 elap: 0.9 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 20:22:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 20:23:59 2025, MaxMem= 4026531840 cpu: 1418.0 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.97868640D+01 1.36297881D+00-1.34164152D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001162206 0.000137299 0.000811484 2 1 -0.001490709 -0.000235315 0.001371183 3 6 -0.000203555 -0.000460327 0.000265477 4 1 -0.000116600 0.000001502 0.000071122 5 6 -0.000226882 0.000592981 -0.000116121 6 1 0.000028764 0.000496347 -0.000085417 7 1 0.000087004 -0.000028648 -0.000108139 8 6 0.000072103 -0.000130441 -0.000303165 9 1 -0.000015913 0.000101553 0.000226072 10 1 -0.000217578 -0.000122356 0.000166328 11 16 -0.000201785 -0.000250145 -0.000147770 12 6 0.000156579 -0.000055641 -0.000228099 13 1 0.000000065 -0.000020137 0.000060570 14 1 0.000015112 0.000021728 0.000053578 15 1 -0.000027494 0.000026093 0.000004342 16 6 0.000042870 0.003024086 -0.002162664 17 8 -0.000318392 -0.000238752 0.000793878 18 7 0.000540421 -0.000296455 -0.000198105 19 1 0.000367603 0.000099760 -0.000028446 20 6 0.000277536 -0.000190727 -0.000165320 21 1 0.000170904 0.000163513 0.000091340 22 6 -0.000304460 -0.000041585 0.000065560 23 1 0.000095889 -0.000102843 -0.000040177 24 1 -0.000003000 0.000069438 0.000023730 25 16 -0.000066151 0.000205866 -0.000023124 26 6 -0.000635106 0.000771258 0.001324134 27 8 0.000319009 -0.000476519 -0.000562090 28 7 -0.000016709 0.001063122 0.000934533 29 1 0.000131259 -0.000274008 -0.000138468 30 6 0.000039280 0.000100910 0.000663828 31 1 -0.000048819 -0.000032857 0.000006266 32 6 -0.000083183 -0.000128116 -0.000226024 33 1 0.000037226 -0.000007838 0.000056892 34 1 -0.000095888 -0.000010666 -0.000042481 35 16 0.000123028 0.000072292 0.000382606 36 6 0.000198276 0.000186754 -0.000202755 37 8 -0.000261734 -0.000201909 0.000173499 38 7 -0.000412527 -0.000072803 0.000055603 39 1 0.000040326 0.000081410 -0.000092930 40 6 0.000186245 0.000204514 0.000168370 41 1 -0.000002806 -0.000003273 -0.000045272 42 6 0.000049943 0.000071641 -0.000028389 43 1 -0.000003623 0.000005457 0.000022909 44 1 -0.000052212 0.000020653 -0.000030697 45 6 -0.000058385 0.000032438 -0.000037571 46 7 -0.000018547 -0.000068788 0.000122168 47 1 0.000018298 0.000023651 -0.000012239 48 6 0.000048759 0.000103780 -0.000068434 49 1 -0.000010313 0.000005977 -0.000000905 50 7 0.000008748 -0.000073807 0.000118521 51 6 0.000045992 0.000022743 -0.000000057 52 1 -0.000006361 -0.000019888 -0.000000741 53 6 0.000666788 -0.000508237 -0.000738585 54 8 -0.000434116 0.000136611 0.000101837 55 26 -0.000439864 0.000163936 -0.000089803 56 6 0.000206251 -0.000223917 -0.000118048 57 6 -0.000011159 0.000225733 -0.000150235 58 6 -0.000066638 -0.000044462 0.000180837 59 6 -0.000043741 0.000026689 0.000052869 60 7 0.000648483 -0.000009222 0.000521781 61 6 0.000191382 0.000291429 0.000226385 62 6 0.000472496 0.000214434 -0.000377789 63 6 0.000213924 -0.001461850 0.000445599 64 6 -0.000524091 0.000384500 -0.000239894 65 6 0.000072877 0.000658328 -0.000146972 66 6 -0.000199107 -0.000212567 0.000008213 67 6 -0.000046801 0.000207741 -0.000178061 68 6 0.001697372 0.000332697 -0.001374283 69 8 -0.000621744 -0.000244018 0.000540848 70 8 -0.001476395 0.000162870 -0.000061402 71 7 -0.000071462 -0.000184769 0.000125469 72 6 0.000064672 0.000048387 -0.000110777 73 6 -0.000067368 0.000031919 0.000098172 74 6 0.000040480 0.000134859 -0.000093238 75 6 0.000288164 0.000039606 -0.000135967 76 6 0.000078365 0.000019067 0.000008720 77 6 -0.000028654 -0.000267585 0.000049345 78 6 -0.000005997 0.000063710 -0.000081276 79 7 0.000184713 -0.000071597 0.000068648 80 6 -0.000052874 -0.000186588 -0.000273029 81 6 -0.000166090 0.000038084 0.000158338 82 6 0.000176796 0.000203620 -0.000024773 83 6 -0.000043420 -0.000018893 -0.000116117 84 6 -0.000101303 0.000032809 0.000032066 85 6 -0.000209215 -0.000108373 -0.000040543 86 6 0.000011027 -0.000014012 -0.000045865 87 7 -0.000057337 0.000113527 -0.000062242 88 6 0.000268837 0.000012978 -0.000013921 89 6 -0.000163217 0.000037539 -0.000021697 90 6 0.000109847 0.000090209 0.000354889 91 6 -0.000456430 -0.000214764 -0.000001121 92 6 -0.000027996 -0.000038921 -0.000009257 93 6 0.000187164 0.000015791 -0.000113791 94 6 -0.000133109 -0.000070252 0.000294004 95 6 -0.000268310 0.000363233 -0.000537308 96 8 0.000091237 -0.000055980 0.000257558 97 8 0.000189503 0.000208363 -0.000081238 98 1 -0.000003178 -0.000011054 -0.000012198 99 1 -0.000003111 -0.000003276 0.000007533 100 1 0.000022859 -0.000006658 -0.000014305 101 1 0.000062413 0.000063636 -0.000020614 102 1 0.000057082 0.000003018 -0.000047898 103 1 -0.000030215 -0.000020342 0.000015344 104 1 0.000021998 -0.000009207 0.000001236 105 1 0.000015228 -0.000004861 0.000014386 106 1 -0.000007775 -0.000007188 0.000016007 107 1 0.000164812 -0.000087831 -0.000068087 108 1 -0.000060905 0.000092827 -0.000064216 109 1 -0.000334628 -0.000233523 0.000204590 110 1 -0.000095699 0.000152654 0.000027741 111 1 -0.000037039 -0.000187450 -0.000164817 112 1 0.000000795 -0.000007544 0.000004026 113 1 -0.000014523 -0.000000647 0.000005033 114 1 0.000023384 -0.000014944 -0.000010123 115 1 -0.000006789 0.000001204 -0.000009970 116 1 -0.000049165 -0.000007803 -0.000027087 117 1 0.000032390 -0.000020763 0.000051071 118 1 -0.000158660 0.000028662 0.000100679 119 1 -0.000101414 -0.000097953 -0.000087076 120 1 0.000041057 -0.000039393 0.000040649 121 1 0.000073486 -0.000088248 -0.000009908 122 1 0.000031521 0.000031638 -0.000104920 123 1 -0.000107160 -0.000025929 0.000000110 124 1 0.000044679 0.000009492 0.000006457 125 1 -0.000013784 -0.000028301 0.000011576 126 1 0.000040842 -0.000004807 0.000152446 127 1 -0.000120790 -0.000007562 0.000034880 128 1 0.000029268 0.000019415 0.000028608 129 1 0.000029654 0.000051813 -0.000059186 130 6 0.001354791 0.000102205 0.000883617 131 8 -0.000366712 -0.000309259 -0.000176285 132 6 0.000013353 -0.000249344 -0.000418017 133 1 -0.000042308 -0.000257620 0.000002105 134 1 -0.000436137 -0.000035842 0.000163250 135 1 -0.000129463 0.000525614 0.000050682 136 7 -0.000390380 -0.001536999 0.001437621 137 1 0.001923202 -0.001468594 -0.001499275 138 1 -0.000255234 0.000091775 -0.000229443 139 6 -0.003616639 -0.000271572 0.000418348 140 8 0.001521890 0.000205889 0.000057599 141 6 0.000451699 0.000432448 0.000299809 142 1 0.000201420 0.000128875 -0.000170331 143 1 0.000223281 -0.000046758 -0.000057114 144 1 0.000186959 -0.000276334 -0.000023852 145 7 0.000352853 -0.000089399 0.000213767 146 1 -0.000179549 -0.000032473 -0.000197994 147 1 0.000060723 -0.000089665 -0.000034733 148 6 0.001017568 -0.003454940 -0.003597286 149 8 -0.000666480 0.001593431 0.000954700 150 6 -0.002196480 -0.001373916 0.000089741 151 1 0.001166193 0.000293666 -0.000054070 152 1 0.000665753 0.000865568 0.000173850 153 1 0.000106377 0.000986879 0.000237850 154 7 0.000145847 0.000040290 0.000031663 155 1 -0.000107238 0.000118367 0.000113521 156 1 -0.000060574 0.000083041 0.000081568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616639 RMS 0.000507893 Leave Link 716 at Tue Apr 1 20:23:59 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004276331 RMS 0.000654105 Search for a local minimum. Step number 64 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65411D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 61 62 63 64 DE= -3.39D-05 DEPred=-3.04D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 6.1270D-01 3.9453D-01 Trust test= 1.11D+00 RLast= 1.32D-01 DXMaxT set to 3.95D-01 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 ITU= 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00027 0.00090 0.00113 0.00191 0.00231 Eigenvalues --- 0.00256 0.00260 0.00268 0.00314 0.00328 Eigenvalues --- 0.00346 0.00355 0.00413 0.00436 0.00485 Eigenvalues --- 0.00507 0.00538 0.00578 0.00584 0.00650 Eigenvalues --- 0.00701 0.00740 0.00771 0.00778 0.00783 Eigenvalues --- 0.00829 0.00861 0.00969 0.01023 0.01073 Eigenvalues --- 0.01116 0.01187 0.01233 0.01238 0.01290 Eigenvalues --- 0.01336 0.01360 0.01390 0.01406 0.01410 Eigenvalues --- 0.01419 0.01440 0.01477 0.01478 0.01537 Eigenvalues --- 0.01547 0.01572 0.01597 0.01607 0.01615 Eigenvalues --- 0.01638 0.01677 0.01689 0.01755 0.01812 Eigenvalues --- 0.01840 0.01867 0.01920 0.01931 0.01960 Eigenvalues --- 0.01969 0.01997 0.02006 0.02017 0.02035 Eigenvalues --- 0.02060 0.02069 0.02099 0.02117 0.02139 Eigenvalues --- 0.02141 0.02154 0.02180 0.02205 0.02227 Eigenvalues --- 0.02252 0.02284 0.02343 0.02351 0.02396 Eigenvalues --- 0.02495 0.02601 0.02639 0.02773 0.02872 Eigenvalues --- 0.02951 0.03056 0.03084 0.03384 0.03435 Eigenvalues --- 0.03517 0.03608 0.03664 0.03768 0.03832 Eigenvalues --- 0.03993 0.04198 0.04306 0.04351 0.04452 Eigenvalues --- 0.04563 0.04651 0.04711 0.04741 0.04780 Eigenvalues --- 0.04862 0.04961 0.05006 0.05032 0.05079 Eigenvalues --- 0.05145 0.05150 0.05199 0.05344 0.05353 Eigenvalues --- 0.05369 0.05412 0.05437 0.05643 0.05666 Eigenvalues --- 0.05672 0.05677 0.05712 0.05791 0.05849 Eigenvalues --- 0.05951 0.06029 0.06195 0.06236 0.06458 Eigenvalues --- 0.06567 0.06645 0.06711 0.06834 0.06901 Eigenvalues --- 0.06983 0.07012 0.07021 0.07038 0.07069 Eigenvalues --- 0.07073 0.07121 0.07174 0.07181 0.07196 Eigenvalues --- 0.07237 0.07326 0.07423 0.07459 0.07512 Eigenvalues --- 0.07517 0.07749 0.07935 0.08075 0.08348 Eigenvalues --- 0.08838 0.08991 0.09106 0.09255 0.09618 Eigenvalues --- 0.09772 0.09798 0.09882 0.09919 0.10217 Eigenvalues --- 0.10355 0.10909 0.11243 0.11586 0.11678 Eigenvalues --- 0.11934 0.12260 0.12707 0.13036 0.13238 Eigenvalues --- 0.13294 0.13381 0.13485 0.13590 0.13631 Eigenvalues --- 0.13947 0.14232 0.14273 0.14589 0.15240 Eigenvalues --- 0.15359 0.15525 0.15675 0.15814 0.15819 Eigenvalues --- 0.15862 0.15890 0.15912 0.15950 0.15973 Eigenvalues --- 0.15984 0.15987 0.15993 0.15996 0.15997 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16005 Eigenvalues --- 0.16008 0.16012 0.16017 0.16031 0.16038 Eigenvalues --- 0.16045 0.16057 0.16080 0.16098 0.16128 Eigenvalues --- 0.16151 0.16200 0.16265 0.16362 0.16417 Eigenvalues --- 0.16696 0.16928 0.17272 0.17453 0.17783 Eigenvalues --- 0.17901 0.18179 0.18212 0.18584 0.18922 Eigenvalues --- 0.19049 0.19306 0.19436 0.19643 0.19953 Eigenvalues --- 0.20098 0.20428 0.20579 0.20861 0.21172 Eigenvalues --- 0.21665 0.22015 0.22255 0.22461 0.22626 Eigenvalues --- 0.22744 0.22879 0.22931 0.22955 0.23186 Eigenvalues --- 0.23394 0.23479 0.23579 0.23639 0.23719 Eigenvalues --- 0.23777 0.23827 0.23998 0.24224 0.24302 Eigenvalues --- 0.24330 0.24419 0.24500 0.24689 0.24742 Eigenvalues --- 0.24770 0.24843 0.24877 0.24898 0.24927 Eigenvalues --- 0.24934 0.24953 0.24969 0.24982 0.24986 Eigenvalues --- 0.24996 0.25001 0.25021 0.25040 0.25138 Eigenvalues --- 0.25284 0.25420 0.25676 0.25984 0.26361 Eigenvalues --- 0.26488 0.26950 0.26978 0.27395 0.27519 Eigenvalues --- 0.27849 0.28162 0.28247 0.28398 0.28498 Eigenvalues --- 0.28627 0.28653 0.28716 0.28942 0.29356 Eigenvalues --- 0.29590 0.30154 0.30462 0.30539 0.30654 Eigenvalues --- 0.30919 0.31444 0.31587 0.31766 0.31922 Eigenvalues --- 0.32142 0.32362 0.32442 0.32474 0.32517 Eigenvalues --- 0.32805 0.32856 0.33238 0.33718 0.33778 Eigenvalues --- 0.33865 0.33880 0.33894 0.33915 0.33930 Eigenvalues --- 0.33945 0.33959 0.33970 0.33979 0.33994 Eigenvalues --- 0.34009 0.34017 0.34037 0.34128 0.34144 Eigenvalues --- 0.34173 0.34175 0.34205 0.34222 0.34229 Eigenvalues --- 0.34240 0.34257 0.34268 0.34282 0.34319 Eigenvalues --- 0.34334 0.34343 0.34347 0.34359 0.34365 Eigenvalues --- 0.34376 0.34378 0.34413 0.34415 0.34421 Eigenvalues --- 0.34427 0.34432 0.34448 0.34453 0.34459 Eigenvalues --- 0.34484 0.34523 0.34531 0.34549 0.34568 Eigenvalues --- 0.34607 0.34612 0.34646 0.34672 0.34728 Eigenvalues --- 0.34737 0.34811 0.34832 0.34933 0.35024 Eigenvalues --- 0.35184 0.35420 0.35585 0.35603 0.35652 Eigenvalues --- 0.35771 0.36142 0.36286 0.36364 0.36978 Eigenvalues --- 0.37428 0.37604 0.37958 0.38128 0.38689 Eigenvalues --- 0.39202 0.39642 0.39965 0.40923 0.41221 Eigenvalues --- 0.41752 0.42025 0.42203 0.43260 0.43874 Eigenvalues --- 0.44359 0.44700 0.45022 0.45210 0.45366 Eigenvalues --- 0.45470 0.45730 0.45943 0.45991 0.46055 Eigenvalues --- 0.46154 0.46407 0.47063 0.47731 0.48332 Eigenvalues --- 0.48519 0.48621 0.48795 0.49015 0.49059 Eigenvalues --- 0.49479 0.50088 0.50662 0.51307 0.51417 Eigenvalues --- 0.52121 0.52578 0.52644 0.53012 0.54270 Eigenvalues --- 0.55014 0.56731 0.58549 0.61755 0.71051 Eigenvalues --- 0.74740 0.76491 0.82528 0.83465 0.85107 Eigenvalues --- 0.88246 0.89790 0.90891 0.91090 0.91499 Eigenvalues --- 0.92180 0.93081 1.02975 1.47135 3.56541 Eigenvalues --- 13.74735 27.66265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 RFO step: Lambda=-9.85178805D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -3.39D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4701512406D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.86D-04 Info= 0 Equed=N FErr= 3.13D-14 BErr= 6.76D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.69355 -0.93972 -0.72729 -0.02655 Iteration 1 RMS(Cart)= 0.01473736 RMS(Int)= 0.00009076 Iteration 2 RMS(Cart)= 0.00015345 RMS(Int)= 0.00004307 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004307 ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 3.95D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98297 -0.00178 -0.00002 0.00002 -0.00001 1.98296 R2 2.73962 0.00101 0.00052 -0.00130 -0.00078 2.73884 R3 2.58442 0.00042 0.00123 -0.00048 0.00075 2.58517 R4 2.06614 0.00008 0.00007 -0.00003 0.00004 2.06618 R5 2.91612 0.00106 0.00003 0.00016 0.00018 2.91630 R6 2.92116 -0.00014 0.00005 -0.00125 -0.00121 2.91995 R7 2.07546 -0.00023 0.00010 0.00009 0.00020 2.07566 R8 2.07215 -0.00004 -0.00020 -0.00010 -0.00030 2.07186 R9 2.88941 -0.00091 -0.00014 0.00047 0.00033 2.88974 R10 2.06144 0.00002 -0.00010 -0.00004 -0.00014 2.06130 R11 2.06540 -0.00028 0.00004 -0.00006 -0.00002 2.06538 R12 3.48392 -0.00072 0.00032 0.00055 0.00087 3.48480 R13 3.44908 -0.00004 -0.00010 0.00008 -0.00002 3.44906 R14 4.75003 -0.00035 -0.00131 0.00055 -0.00076 4.74927 R15 2.06587 0.00000 -0.00004 -0.00010 -0.00014 2.06573 R16 2.06344 0.00005 0.00001 0.00003 0.00004 2.06348 R17 2.06658 -0.00001 0.00001 -0.00000 0.00001 2.06659 R18 2.32180 0.00016 0.00041 0.00015 0.00056 2.32236 R19 2.57171 0.00265 -0.00084 -0.00050 -0.00134 2.57037 R20 1.92062 -0.00006 0.00028 0.00012 0.00040 1.92102 R21 2.76325 -0.00019 0.00001 -0.00008 -0.00007 2.76318 R22 2.59753 0.00056 -0.00005 -0.00015 -0.00020 2.59734 R23 2.06905 -0.00012 0.00008 0.00000 0.00008 2.06913 R24 2.91835 0.00062 0.00000 0.00026 0.00027 2.91862 R25 2.90676 0.00049 0.00001 0.00002 0.00003 2.90679 R26 2.06876 0.00011 -0.00020 -0.00000 -0.00020 2.06856 R27 2.06763 -0.00005 -0.00002 -0.00005 -0.00007 2.06756 R28 3.46159 0.00082 0.00004 0.00035 0.00039 3.46198 R29 3.59252 -0.00033 0.00102 0.00059 0.00162 3.59413 R30 2.33221 -0.00035 -0.00021 -0.00017 -0.00038 2.33183 R31 2.54910 0.00017 0.00038 0.00021 0.00059 2.54969 R32 1.91409 -0.00010 0.00024 0.00021 0.00045 1.91454 R33 2.74761 0.00052 0.00048 0.00027 0.00075 2.74836 R34 2.58708 -0.00064 0.00045 0.00001 0.00046 2.58755 R35 2.07075 -0.00002 0.00030 0.00008 0.00038 2.07112 R36 2.90586 0.00033 0.00007 0.00003 0.00011 2.90596 R37 2.91225 -0.00030 -0.00036 0.00003 -0.00033 2.91192 R38 2.06728 -0.00005 -0.00013 -0.00008 -0.00021 2.06707 R39 2.06649 -0.00005 0.00001 0.00003 0.00005 2.06654 R40 3.47960 0.00021 0.00037 0.00008 0.00045 3.48005 R41 3.57363 0.00005 0.00008 -0.00011 -0.00002 3.57361 R42 2.33523 -0.00001 -0.00014 -0.00006 -0.00020 2.33503 R43 2.56293 -0.00012 -0.00003 -0.00009 -0.00012 2.56281 R44 1.93234 0.00007 0.00015 -0.00006 0.00009 1.93243 R45 2.75707 0.00007 -0.00015 0.00023 0.00008 2.75715 R46 2.06772 -0.00003 -0.00002 0.00004 0.00002 2.06773 R47 2.91229 -0.00053 0.00002 -0.00004 -0.00002 2.91226 R48 2.92003 0.00007 0.00019 0.00028 0.00047 2.92050 R49 2.06239 -0.00001 0.00015 0.00002 0.00018 2.06257 R50 2.07605 -0.00004 0.00004 -0.00001 0.00003 2.07608 R51 2.82771 -0.00026 0.00018 0.00001 0.00018 2.82789 R52 2.62394 0.00004 0.00002 0.00004 0.00007 2.62400 R53 2.59470 -0.00037 0.00008 -0.00007 0.00002 2.59471 R54 1.90670 0.00001 -0.00001 -0.00000 -0.00001 1.90669 R55 2.57188 0.00025 -0.00001 0.00008 0.00008 2.57195 R56 2.04004 -0.00001 0.00001 -0.00001 -0.00000 2.04003 R57 2.49416 0.00013 -0.00002 0.00000 -0.00002 2.49414 R58 2.60641 -0.00046 0.00007 -0.00008 -0.00002 2.60639 R59 3.84873 -0.00010 0.00018 0.00021 0.00039 3.84911 R60 2.03882 -0.00001 -0.00007 0.00001 -0.00006 2.03876 R61 2.33248 -0.00007 0.00007 -0.00001 0.00006 2.33254 R62 2.56833 0.00023 -0.00014 -0.00000 -0.00014 2.56819 R63 3.82071 -0.00008 0.00008 0.00009 0.00016 3.82087 R64 3.86144 0.00003 0.00016 -0.00009 0.00007 3.86151 R65 3.84989 0.00001 0.00008 0.00012 0.00020 3.85009 R66 3.80957 -0.00052 -0.00045 -0.00026 -0.00071 3.80886 R67 2.63872 0.00039 0.00016 0.00040 0.00056 2.63928 R68 2.63354 0.00101 -0.00010 -0.00017 -0.00027 2.63327 R69 2.06176 -0.00002 0.00005 0.00005 0.00010 2.06186 R70 2.62120 0.00039 0.00013 0.00002 0.00015 2.62136 R71 2.64566 -0.00040 -0.00010 0.00019 0.00009 2.64575 R72 2.05007 -0.00014 0.00010 0.00001 0.00012 2.05019 R73 2.64059 -0.00095 0.00011 -0.00008 0.00003 2.64062 R74 2.63627 -0.00150 -0.00010 0.00004 -0.00006 2.63621 R75 2.05093 -0.00003 0.00004 0.00002 0.00006 2.05099 R76 2.64344 0.00033 -0.00011 -0.00014 -0.00025 2.64319 R77 2.62419 0.00046 0.00009 0.00018 0.00028 2.62446 R78 2.05025 0.00000 0.00000 -0.00000 0.00000 2.05025 R79 2.59042 -0.00028 0.00007 -0.00008 -0.00001 2.59041 R80 2.59732 0.00070 -0.00005 0.00011 0.00005 2.59737 R81 2.76759 0.00145 -0.00057 -0.00022 -0.00079 2.76680 R82 2.58706 -0.00090 0.00054 0.00036 0.00090 2.58796 R83 2.84276 -0.00038 0.00014 0.00026 0.00041 2.84316 R84 2.75823 -0.00024 -0.00076 0.00000 -0.00076 2.75748 R85 2.83843 -0.00009 0.00030 -0.00003 0.00028 2.83871 R86 2.07138 0.00003 0.00059 -0.00039 0.00020 2.07158 R87 2.07263 0.00013 -0.00007 -0.00013 -0.00019 2.07243 R88 2.08217 -0.00038 0.00031 0.00017 0.00048 2.08265 R89 2.92523 0.00034 -0.00025 -0.00016 -0.00042 2.92482 R90 2.06834 0.00009 -0.00015 -0.00013 -0.00028 2.06805 R91 2.07240 -0.00005 0.00011 0.00006 0.00017 2.07257 R92 2.93376 0.00096 0.00010 0.00013 0.00023 2.93399 R93 2.07560 -0.00002 0.00008 -0.00000 0.00007 2.07567 R94 2.06796 -0.00006 0.00001 0.00002 0.00003 2.06799 R95 2.36385 -0.00073 0.00015 0.00006 0.00021 2.36406 R96 2.41995 0.00146 -0.00017 -0.00009 -0.00026 2.41969 R97 2.59026 -0.00035 0.00020 -0.00001 0.00018 2.59045 R98 2.58997 -0.00058 -0.00022 -0.00007 -0.00028 2.58969 R99 2.73243 0.00094 0.00002 0.00002 0.00004 2.73247 R100 2.60987 0.00025 0.00008 0.00005 0.00014 2.61001 R101 2.83951 -0.00002 0.00002 0.00002 0.00004 2.83954 R102 2.75559 -0.00164 -0.00004 -0.00019 -0.00023 2.75536 R103 2.82708 -0.00032 -0.00010 -0.00024 -0.00034 2.82674 R104 2.07034 0.00002 -0.00000 -0.00005 -0.00005 2.07029 R105 2.07837 -0.00002 -0.00001 0.00002 0.00001 2.07838 R106 2.06757 -0.00001 0.00004 0.00007 0.00011 2.06768 R107 2.90113 0.00007 -0.00012 -0.00011 -0.00022 2.90091 R108 2.06431 -0.00002 -0.00002 -0.00002 -0.00004 2.06427 R109 2.06614 0.00001 -0.00005 0.00001 -0.00005 2.06609 R110 2.06985 0.00003 -0.00000 -0.00001 -0.00002 2.06984 R111 2.07285 -0.00004 0.00001 0.00002 0.00004 2.07288 R112 2.59725 -0.00055 -0.00005 -0.00016 -0.00021 2.59704 R113 2.58103 0.00030 -0.00016 0.00006 -0.00010 2.58093 R114 2.73630 -0.00076 0.00008 -0.00016 -0.00008 2.73622 R115 2.60477 -0.00070 -0.00014 -0.00007 -0.00021 2.60456 R116 2.83910 0.00008 0.00004 -0.00001 0.00003 2.83913 R117 2.75746 0.00066 0.00017 0.00023 0.00040 2.75785 R118 2.83134 -0.00052 -0.00015 -0.00010 -0.00025 2.83109 R119 2.07492 0.00008 0.00001 0.00004 0.00006 2.07498 R120 2.07849 -0.00003 -0.00006 -0.00004 -0.00010 2.07838 R121 2.06585 0.00000 -0.00009 -0.00009 -0.00018 2.06568 R122 2.90286 -0.00004 0.00007 0.00006 0.00013 2.90299 R123 2.06256 0.00001 -0.00003 -0.00003 -0.00006 2.06250 R124 2.06626 -0.00001 -0.00007 -0.00006 -0.00013 2.06614 R125 2.07013 0.00001 -0.00001 -0.00001 -0.00002 2.07012 R126 2.07270 -0.00002 0.00003 0.00001 0.00005 2.07275 R127 2.58787 0.00013 -0.00006 -0.00019 -0.00024 2.58762 R128 2.58971 0.00017 0.00012 0.00034 0.00046 2.59017 R129 2.75645 0.00024 -0.00007 -0.00005 -0.00012 2.75633 R130 2.58465 0.00021 -0.00011 -0.00005 -0.00015 2.58449 R131 2.83468 -0.00003 -0.00002 0.00001 -0.00001 2.83467 R132 2.77307 -0.00022 0.00008 0.00004 0.00012 2.77319 R133 2.83758 -0.00035 -0.00027 -0.00010 -0.00037 2.83721 R134 2.07816 -0.00001 0.00001 0.00000 0.00001 2.07817 R135 2.07710 0.00000 0.00003 0.00001 0.00004 2.07714 R136 2.06746 0.00001 0.00003 0.00001 0.00005 2.06751 R137 2.93157 -0.00012 0.00030 -0.00028 0.00002 2.93158 R138 2.07533 0.00003 0.00007 -0.00002 0.00005 2.07537 R139 2.07531 -0.00001 -0.00002 0.00004 0.00002 2.07532 R140 2.97500 -0.00009 0.00025 0.00005 0.00030 2.97530 R141 2.07499 -0.00004 -0.00033 -0.00006 -0.00038 2.07461 R142 2.07245 0.00002 0.00014 -0.00001 0.00013 2.07258 R143 2.36507 -0.00005 0.00007 0.00006 0.00013 2.36520 R144 2.39232 0.00024 -0.00026 0.00003 -0.00023 2.39210 R145 2.33204 0.00008 -0.00017 0.00004 -0.00014 2.33190 R146 2.87493 -0.00033 0.00001 -0.00012 -0.00011 2.87482 R147 2.06769 0.00020 -0.00009 -0.00038 -0.00047 2.06722 R148 2.06970 -0.00027 -0.00003 0.00015 0.00012 2.06982 R149 2.07750 -0.00001 0.00015 0.00017 0.00031 2.07782 R150 1.91095 0.00250 0.00055 -0.00007 0.00048 1.91144 R151 1.90474 0.00030 0.00022 0.00001 0.00023 1.90497 R152 2.31332 -0.00009 0.00014 0.00007 0.00022 2.31354 R153 2.87770 0.00008 0.00008 0.00007 0.00015 2.87785 R154 2.06540 0.00013 0.00013 0.00004 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-0.00052 3.10693 D386 3.10557 0.00008 0.00016 -0.00015 0.00001 3.10558 D387 -1.09382 0.00009 0.00015 -0.00009 0.00006 -1.09376 D388 0.98773 0.00008 0.00001 -0.00021 -0.00020 0.98753 D389 0.04096 -0.00003 0.00113 0.00051 0.00164 0.04260 D390 -3.08904 -0.00003 0.00058 0.00027 0.00086 -3.08818 D391 3.14147 0.00006 0.00104 -0.00036 0.00068 -3.14104 D392 0.01147 0.00006 0.00049 -0.00059 -0.00010 0.01137 D393 -0.08987 -0.00014 0.00020 -0.00138 -0.00118 -0.09105 D394 3.08152 0.00003 0.00045 -0.00134 -0.00089 3.08063 D395 3.09337 -0.00026 0.00028 -0.00052 -0.00024 3.09313 D396 -0.01843 -0.00009 0.00053 -0.00047 0.00005 -0.01838 D397 -3.13011 -0.00001 -0.00191 0.00126 -0.00065 -3.13076 D398 0.01981 -0.00000 -0.00094 0.00019 -0.00075 0.01906 D399 0.00004 -0.00001 -0.00137 0.00149 0.00012 0.00016 D400 -3.13323 -0.00001 -0.00040 0.00042 0.00002 -3.13321 D401 -0.01075 -0.00004 0.00158 -0.00167 -0.00009 -0.01084 D402 3.12544 0.00002 0.00229 -0.00102 0.00128 3.12672 D403 3.12205 -0.00005 0.00056 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-0.00185 0.00764 1.91868 D422 -2.26298 -0.00026 0.01193 -0.00186 0.01007 -2.25291 D423 -0.22828 -0.00011 0.01210 -0.00155 0.01055 -0.21773 D424 -0.20324 -0.00019 0.00931 -0.00101 0.00831 -0.19493 D425 1.90593 -0.00001 0.01175 -0.00102 0.01073 1.91666 D426 -2.34255 0.00015 0.01193 -0.00071 0.01122 -2.33133 D427 -2.22237 -0.00020 0.00923 -0.00115 0.00808 -2.21429 D428 -0.11321 -0.00002 0.01166 -0.00116 0.01051 -0.10270 D429 1.92150 0.00014 0.01184 -0.00085 0.01099 1.93249 D430 3.11157 -0.00022 -0.00875 0.00706 -0.00169 3.10988 D431 -0.03523 -0.00009 -0.01158 0.00707 -0.00451 -0.03974 D432 0.97146 -0.00013 -0.01157 0.00665 -0.00492 0.96654 D433 -2.17534 -0.00000 -0.01441 0.00667 -0.00774 -2.18308 D434 -1.00212 -0.00020 -0.01105 0.00694 -0.00411 -1.00623 D435 2.13426 -0.00007 -0.01388 0.00696 -0.00693 2.12734 D436 -2.62987 0.00005 -0.00737 -0.00825 -0.01562 -2.64549 D437 -0.51632 0.00001 -0.00690 -0.00750 -0.01439 -0.53072 D438 1.57201 0.00003 -0.00686 -0.00817 -0.01503 1.55698 D439 0.51053 -0.00019 -0.00571 -0.01017 -0.01588 0.49464 D440 2.62407 -0.00023 -0.00524 -0.00942 -0.01466 2.60941 D441 -1.57078 -0.00021 -0.00520 -0.01009 -0.01529 -1.58607 D442 -2.41781 0.00063 0.00519 -0.00073 0.00446 -2.41336 D443 -0.28441 0.00049 0.00506 -0.00046 0.00460 -0.27981 D444 1.82738 0.00039 0.00548 -0.00056 0.00493 1.83230 D445 0.74089 -0.00046 0.01365 -0.01082 0.00283 0.74373 D446 2.87430 -0.00060 0.01352 -0.01055 0.00297 2.87727 D447 -1.29710 -0.00070 0.01394 -0.01064 0.00330 -1.29380 D448 -0.98996 -0.00129 0.02153 -0.01511 0.00642 -0.98354 D449 1.08820 -0.00018 0.02096 -0.01566 0.00530 1.09350 D450 -3.09215 -0.00087 0.02052 -0.01511 0.00541 -3.08673 D451 2.11036 -0.00017 0.01731 -0.01537 0.00194 2.11230 D452 -2.09467 0.00094 0.01674 -0.01592 0.00083 -2.09384 D453 0.00817 0.00026 0.01630 -0.01537 0.00093 0.00911 Item Value Threshold Converged? Maximum Force 0.004276 0.002500 NO RMS Force 0.000654 0.001667 YES Maximum Displacement 0.099955 0.010000 NO RMS Displacement 0.014716 0.006667 NO Predicted change in Energy=-4.987095D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 20:23:59 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.791064 -1.631346 2.588593 2 1 0 16.445600 -2.035186 1.874726 3 6 0 14.984013 -0.494209 2.193428 4 1 0 14.721226 0.100814 3.072269 5 6 0 15.734478 0.348915 1.141036 6 1 0 15.965833 -0.316882 0.298629 7 1 0 15.053741 1.122923 0.767463 8 6 0 17.076577 0.947984 1.563286 9 1 0 17.680644 0.192665 2.067687 10 1 0 17.628064 1.267638 0.675461 11 16 0 17.064664 2.384116 2.720003 12 6 0 16.118595 3.590463 1.729594 13 1 0 15.071101 3.287265 1.653594 14 1 0 16.185237 4.547806 2.250556 15 1 0 16.557414 3.698029 0.733694 16 6 0 13.649949 -0.909012 1.533296 17 8 0 12.635145 -0.218401 1.592684 18 7 0 21.342771 10.711866 0.050272 19 1 0 21.104118 10.652584 -0.936096 20 6 0 21.130957 9.460594 0.776579 21 1 0 20.139729 9.443423 1.241395 22 6 0 21.277283 8.273102 -0.200062 23 1 0 22.292974 8.257962 -0.607952 24 1 0 21.115291 7.332762 0.335279 25 16 0 20.136249 8.308665 -1.632893 26 6 0 22.132224 9.257898 1.926563 27 8 0 21.763512 8.688500 2.957326 28 7 0 21.464469 9.444627 6.236351 29 1 0 20.488818 9.510865 5.971489 30 6 0 21.848978 8.315860 7.068956 31 1 0 22.093446 8.656940 8.081426 32 6 0 20.726797 7.265572 7.117296 33 1 0 20.559452 6.843997 6.121923 34 1 0 21.036625 6.458131 7.786571 35 16 0 19.133035 7.992411 7.685616 36 6 0 23.140098 7.646208 6.560025 37 8 0 24.000660 7.246866 7.351716 38 7 0 23.230854 7.482638 5.216808 39 1 0 22.585207 7.969986 4.591241 40 6 0 24.448178 6.942194 4.621170 41 1 0 24.842129 6.209428 5.331891 42 6 0 24.192808 6.277777 3.254300 43 1 0 23.867217 7.042488 2.546840 44 1 0 25.160696 5.917305 2.879856 45 6 0 23.188532 5.168380 3.260903 46 7 0 23.498391 3.846553 3.552218 47 1 0 24.409165 3.481318 3.787014 48 6 0 22.360025 3.107524 3.450577 49 1 0 22.310657 2.041968 3.616588 50 7 0 21.341510 3.877378 3.116004 51 6 0 21.841250 5.157316 2.996305 52 1 0 21.201998 5.989046 2.744250 53 6 0 25.449072 8.114722 4.512381 54 8 0 25.611296 8.772580 3.480651 55 26 0 19.428024 3.227052 2.862116 56 6 0 20.345683 0.020215 3.660410 57 6 0 20.060976 2.575186 -0.428136 58 6 0 18.509816 6.440992 2.053384 59 6 0 18.849805 3.882515 6.153055 60 7 0 20.080865 1.621189 1.821368 61 6 0 20.318359 0.361235 2.306310 62 6 0 20.565074 -0.585920 1.217411 63 6 0 20.541692 0.152451 0.064254 64 6 0 20.238024 1.523911 0.459384 65 6 0 20.735205 -0.349832 -1.338174 66 6 0 20.669396 -2.077494 1.384611 67 6 0 19.286285 -2.746957 1.569920 68 6 0 18.396770 -2.789462 0.298098 69 8 0 18.959235 -2.934004 -0.809945 70 8 0 17.133556 -2.716045 0.494159 71 7 0 19.293654 4.311870 1.135649 72 6 0 19.625655 3.869349 -0.118567 73 6 0 19.445853 4.918076 -1.097669 74 6 0 18.991033 6.022040 -0.403408 75 6 0 18.910426 5.620154 0.995867 76 6 0 19.718922 4.776152 -2.568438 77 6 0 18.636434 7.379196 -0.922971 78 6 0 17.565398 7.393576 -2.022606 79 7 0 18.746654 4.839567 3.904443 80 6 0 18.446464 6.082182 3.399981 81 6 0 18.083096 6.993347 4.465013 82 6 0 18.158677 6.268358 5.634763 83 6 0 18.591034 4.926211 5.258548 84 6 0 17.758181 8.445811 4.260107 85 6 0 17.905221 6.704464 7.045441 86 6 0 16.502368 7.274064 7.305167 87 7 0 19.581499 2.165303 4.568462 88 6 0 19.318522 2.614475 5.834992 89 6 0 19.612149 1.579614 6.820043 90 6 0 20.060335 0.488883 6.127286 91 6 0 20.018713 0.874185 4.711875 92 6 0 19.425834 1.737632 8.300060 93 6 0 20.515485 -0.841239 6.654328 94 6 0 19.560511 -2.032501 6.379481 95 6 0 20.097772 -3.080177 5.334177 96 8 0 19.338036 -4.056551 5.144382 97 8 0 21.215927 -2.828433 4.796859 98 1 0 19.998757 2.585976 8.701873 99 1 0 18.372316 1.911257 8.561101 100 1 0 19.748288 0.838549 8.833617 101 1 0 18.516906 8.928779 3.630224 102 1 0 16.787653 8.588804 3.762853 103 1 0 17.729341 8.989929 5.207731 104 1 0 20.570379 4.111515 -2.751500 105 1 0 18.861203 4.348446 -3.107898 106 1 0 19.954852 5.741679 -3.025933 107 1 0 20.349226 -1.373264 -1.411180 108 1 0 20.186806 0.260776 -2.065588 109 1 0 21.795419 -0.333042 -1.638612 110 1 0 19.356704 -2.580951 7.308410 111 1 0 18.583642 -1.679958 6.026880 112 1 0 16.301689 8.161987 6.699577 113 1 0 15.757257 6.513395 7.047826 114 1 0 16.373997 7.539789 8.361572 115 1 0 17.882187 6.833117 -2.906292 116 1 0 16.655119 6.922593 -1.636253 117 1 0 17.323542 8.418464 -2.329771 118 1 0 19.454821 -3.780662 1.900867 119 1 0 18.749613 -2.267000 2.394047 120 1 0 21.465700 -1.122712 6.181044 121 1 0 20.699219 -0.738749 7.732200 122 1 0 21.141670 -2.516194 0.500225 123 1 0 21.277375 -2.325687 2.263039 124 1 0 18.679801 4.072008 7.207710 125 1 0 18.225098 7.461622 1.818431 126 1 0 20.243625 2.359012 -1.475491 127 1 0 20.647099 -0.994484 3.925006 128 1 0 18.036528 5.849822 7.711445 129 1 0 18.279344 8.006032 -0.102711 130 6 0 15.424143 -2.390093 3.666151 131 8 0 14.508991 -2.064954 4.427410 132 6 0 16.233698 -3.665318 3.847105 133 1 0 15.599509 -4.403409 4.346803 134 1 0 16.580179 -4.053179 2.883156 135 1 0 17.131603 -3.521967 4.465322 136 7 0 13.739725 -2.033642 0.773533 137 1 0 14.614149 -2.535962 0.695001 138 1 0 12.938730 -2.322197 0.233769 139 6 0 21.111621 11.918955 0.665593 140 8 0 20.979724 12.030040 1.877661 141 6 0 21.008283 13.117081 -0.268765 142 1 0 21.544152 13.959295 0.176525 143 1 0 21.400455 12.922799 -1.271683 144 1 0 19.954422 13.407392 -0.355099 145 7 0 23.404969 9.632697 1.681442 146 1 0 24.150631 9.426055 2.350921 147 1 0 23.617077 10.164082 0.850000 148 6 0 22.280063 10.537724 6.114494 149 8 0 23.429865 10.531136 6.549966 150 6 0 21.675671 11.707812 5.357820 151 1 0 21.349910 11.405722 4.355837 152 1 0 20.793266 12.091414 5.886208 153 1 0 22.422867 12.496126 5.271360 154 7 0 26.114448 8.370409 5.669467 155 1 0 25.701462 7.994238 6.523765 156 1 0 26.539115 9.287951 5.734173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335567 0.0149155 0.0134017 Leave Link 202 at Tue Apr 1 20:23:59 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18759.0254385619 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 20:23:59 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75172 LenP2D= 218507. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1285 1291 1301 1304 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 20:24:03 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 20:24:03 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.003557 -0.000321 0.013560 Rot= 1.000000 -0.000003 -0.000184 0.000009 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98669466024 Leave Link 401 at Tue Apr 1 20:24:14 2025, MaxMem= 4026531840 cpu: 187.6 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87920395758 DIIS: error= 8.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87920395758 IErMin= 1 ErrMin= 8.85D-04 ErrMax= 8.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.815 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=4.80D-03 OVMax= 5.67D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.45D-05 CP: 1.00D+00 E= -5072.88121732675 Delta-E= -0.002013369165 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88121732675 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.446D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.445D-01 0.104D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.65D-03 DE=-2.01D-03 OVMax= 2.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.06D+00 E= -5072.88119372834 Delta-E= 0.000023598412 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88121732675 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 3.52D-01 WtEn= 6.48D-01 Coeff-Com: -0.455D-01 0.681D+00 0.365D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.160D-01 0.658D+00 0.358D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=1.33D-03 DE= 2.36D-05 OVMax= 3.12D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.10D-06 CP: 1.00D+00 1.08D+00 3.37D-01 E= -5072.88124536346 Delta-E= -0.000051635125 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88124536346 IErMin= 4 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-06 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.318D+00 0.267D+00 0.439D+00 Coeff: -0.251D-01 0.318D+00 0.267D+00 0.439D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=5.32D-04 DE=-5.16D-05 OVMax= 1.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.08D+00 4.67D-01 4.56D-01 E= -5072.88125006567 Delta-E= -0.000004702211 Rises=F Damp=F DIIS: error= 9.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88125006567 IErMin= 4 ErrMin= 7.61D-05 ErrMax= 9.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 8.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.154D+00 0.171D+00 0.399D+00 0.290D+00 Coeff: -0.136D-01 0.154D+00 0.171D+00 0.399D+00 0.290D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=3.74D-04 DE=-4.70D-06 OVMax= 6.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.70D-07 CP: 1.00D+00 1.08D+00 4.64D-01 5.52D-01 4.45D-01 E= -5072.88125320775 Delta-E= -0.000003142075 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88125320775 IErMin= 6 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-07 BMatP= 5.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-02 0.593D-01 0.851D-01 0.241D+00 0.250D+00 0.371D+00 Coeff: -0.590D-02 0.593D-01 0.851D-01 0.241D+00 0.250D+00 0.371D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.99D-07 MaxDP=1.26D-04 DE=-3.14D-06 OVMax= 3.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.02D-07 CP: 1.00D+00 1.08D+00 4.54D-01 6.26D-01 4.50D-01 CP: 4.53D-01 E= -5072.88125361099 Delta-E= -0.000000403244 Rises=F Damp=F DIIS: error= 9.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88125361099 IErMin= 7 ErrMin= 9.20D-06 ErrMax= 9.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 6.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.613D-02 0.226D-01 0.877D-01 0.127D+00 0.313D+00 Coeff-Com: 0.444D+00 Coeff: -0.113D-02 0.613D-02 0.226D-01 0.877D-01 0.127D+00 0.313D+00 Coeff: 0.444D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=4.38D-05 DE=-4.03D-07 OVMax= 2.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.08D+00 4.68D-01 6.12D-01 5.07D-01 CP: 5.82D-01 5.03D-01 E= -5072.88125374585 Delta-E= -0.000000134864 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88125374585 IErMin= 8 ErrMin= 3.06D-06 ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.854D-02-0.288D-02 0.858D-02 0.325D-01 0.132D+00 Coeff-Com: 0.297D+00 0.541D+00 Coeff: 0.461D-03-0.854D-02-0.288D-02 0.858D-02 0.325D-01 0.132D+00 Coeff: 0.297D+00 0.541D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=2.63D-05 DE=-1.35D-07 OVMax= 6.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.08D+00 4.66D-01 6.21D-01 5.08D-01 CP: 6.09D-01 6.69D-01 9.01D-01 E= -5072.88125376709 Delta-E= -0.000000021231 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88125376709 IErMin= 9 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.595D-02-0.481D-02-0.701D-02 0.185D-02 0.363D-01 Coeff-Com: 0.113D+00 0.315D+00 0.551D+00 Coeff: 0.419D-03-0.595D-02-0.481D-02-0.701D-02 0.185D-02 0.363D-01 Coeff: 0.113D+00 0.315D+00 0.551D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.19D-08 MaxDP=1.98D-05 DE=-2.12D-08 OVMax= 4.50D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.08D+00 4.66D-01 6.21D-01 5.16D-01 CP: 6.27D-01 7.08D-01 1.13D+00 1.03D+00 E= -5072.88125377313 Delta-E= -0.000000006046 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88125377313 IErMin=10 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.733D-03-0.236D-02-0.899D-02-0.130D-01-0.299D-01 Coeff-Com: -0.430D-01 0.320D-02 0.410D+00 0.684D+00 Coeff: 0.113D-03-0.733D-03-0.236D-02-0.899D-02-0.130D-01-0.299D-01 Coeff: -0.430D-01 0.320D-02 0.410D+00 0.684D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=2.43D-05 DE=-6.05D-09 OVMax= 5.48D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 1.00D+00 1.08D+00 4.66D-01 6.22D-01 5.20D-01 CP: 6.45D-01 7.59D-01 1.34D+00 1.54D+00 8.48D-01 E= -5072.88125377704 Delta-E= -0.000000003907 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88125377704 IErMin=11 ErrMin= 7.95D-07 ErrMax= 7.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 9.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.331D-02 0.922D-03-0.413D-02-0.141D-01-0.541D-01 Coeff-Com: -0.118D+00-0.209D+00 0.497D-01 0.692D+00 0.653D+00 Coeff: -0.165D-03 0.331D-02 0.922D-03-0.413D-02-0.141D-01-0.541D-01 Coeff: -0.118D+00-0.209D+00 0.497D-01 0.692D+00 0.653D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=2.63D-05 DE=-3.91D-09 OVMax= 5.82D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.08D+00 4.66D-01 6.25D-01 5.24D-01 CP: 6.58D-01 8.14D-01 1.59D+00 1.93D+00 1.52D+00 CP: 7.77D-01 E= -5072.88125378060 Delta-E= -0.000000003562 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88125378060 IErMin=12 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 7.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.293D-02 0.179D-02 0.809D-03-0.527D-02-0.291D-01 Coeff-Com: -0.736D-01-0.163D+00-0.133D+00 0.249D+00 0.506D+00 0.644D+00 Coeff: -0.176D-03 0.293D-02 0.179D-02 0.809D-03-0.527D-02-0.291D-01 Coeff: -0.736D-01-0.163D+00-0.133D+00 0.249D+00 0.506D+00 0.644D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=1.65D-05 DE=-3.56D-09 OVMax= 3.33D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.08D+00 4.67D-01 6.25D-01 5.27D-01 CP: 6.68D-01 8.43D-01 1.72D+00 2.22D+00 1.72D+00 CP: 1.17D+00 9.01D-01 E= -5072.88125378190 Delta-E= -0.000000001295 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88125378190 IErMin=13 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-04 0.992D-03 0.883D-03 0.161D-02 0.241D-03-0.445D-02 Coeff-Com: -0.166D-01-0.500D-01-0.985D-01-0.218D-01 0.151D+00 0.411D+00 Coeff-Com: 0.625D+00 Coeff: -0.693D-04 0.992D-03 0.883D-03 0.161D-02 0.241D-03-0.445D-02 Coeff: -0.166D-01-0.500D-01-0.985D-01-0.218D-01 0.151D+00 0.411D+00 Coeff: 0.625D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=6.89D-06 DE=-1.30D-09 OVMax= 1.10D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.98D-09 CP: 1.00D+00 1.08D+00 4.67D-01 6.25D-01 5.28D-01 CP: 6.71D-01 8.54D-01 1.77D+00 2.31D+00 1.84D+00 CP: 1.25D+00 1.11D+00 9.13D-01 E= -5072.88125378120 Delta-E= 0.000000000695 Rises=F Damp=F DIIS: error= 9.18D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88125378190 IErMin=14 ErrMin= 9.18D-08 ErrMax= 9.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-12 BMatP= 4.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-06-0.106D-03 0.101D-03 0.769D-03 0.133D-02 0.409D-02 Coeff-Com: 0.694D-02 0.793D-02-0.277D-01-0.702D-01-0.286D-01 0.961D-01 Coeff-Com: 0.381D+00 0.628D+00 Coeff: -0.348D-06-0.106D-03 0.101D-03 0.769D-03 0.133D-02 0.409D-02 Coeff: 0.694D-02 0.793D-02-0.277D-01-0.702D-01-0.286D-01 0.961D-01 Coeff: 0.381D+00 0.628D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.04D-09 MaxDP=2.81D-06 DE= 6.95D-10 OVMax= 3.82D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.04D-09 CP: 1.00D+00 1.08D+00 4.67D-01 6.25D-01 5.28D-01 CP: 6.71D-01 8.57D-01 1.79D+00 2.34D+00 1.87D+00 CP: 1.30D+00 1.18D+00 1.10D+00 9.79D-01 E= -5072.88125378139 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 4.34D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -5072.88125378190 IErMin=15 ErrMin= 4.34D-08 ErrMax= 4.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 9.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-05-0.192D-03-0.615D-04 0.207D-03 0.693D-03 0.282D-02 Coeff-Com: 0.587D-02 0.109D-01-0.213D-02-0.358D-01-0.353D-01-0.703D-03 Coeff-Com: 0.125D+00 0.343D+00 0.585D+00 Coeff: 0.906D-05-0.192D-03-0.615D-04 0.207D-03 0.693D-03 0.282D-02 Coeff: 0.587D-02 0.109D-01-0.213D-02-0.358D-01-0.353D-01-0.703D-03 Coeff: 0.125D+00 0.343D+00 0.585D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=1.09D-06 DE=-1.93D-10 OVMax= 1.39D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.55D-09 CP: 1.00D+00 1.08D+00 4.67D-01 6.25D-01 5.28D-01 CP: 6.72D-01 8.57D-01 1.79D+00 2.35D+00 1.88D+00 CP: 1.31D+00 1.22D+00 1.17D+00 1.17D+00 1.16D+00 E= -5072.88125378146 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -5072.88125378190 IErMin=16 ErrMin= 2.81D-08 ErrMax= 2.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05-0.535D-04-0.675D-04-0.185D-03-0.146D-03-0.133D-03 Coeff-Com: 0.336D-03 0.253D-02 0.968D-02 0.833D-02-0.650D-02-0.370D-01 Coeff-Com: -0.841D-01-0.686D-01 0.294D+00 0.882D+00 Coeff: 0.445D-05-0.535D-04-0.675D-04-0.185D-03-0.146D-03-0.133D-03 Coeff: 0.336D-03 0.253D-02 0.968D-02 0.833D-02-0.650D-02-0.370D-01 Coeff: -0.841D-01-0.686D-01 0.294D+00 0.882D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=1.23D-06 DE=-6.18D-11 OVMax= 1.49D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 9.49D-10 CP: 1.00D+00 1.08D+00 4.67D-01 6.25D-01 5.28D-01 CP: 6.72D-01 8.58D-01 1.79D+00 2.35D+00 1.89D+00 CP: 1.32D+00 1.24D+00 1.25D+00 1.38D+00 1.71D+00 CP: 1.36D+00 E= -5072.88125378119 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -5072.88125378190 IErMin=17 ErrMin= 2.22D-08 ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-13 BMatP= 5.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-06 0.526D-04-0.229D-04-0.244D-03-0.465D-03-0.146D-02 Coeff-Com: -0.265D-02-0.338D-02 0.850D-02 0.244D-01 0.125D-01-0.286D-01 Coeff-Com: -0.129D+00-0.226D+00-0.662D-01 0.699D+00 0.714D+00 Coeff: -0.818D-06 0.526D-04-0.229D-04-0.244D-03-0.465D-03-0.146D-02 Coeff: -0.265D-02-0.338D-02 0.850D-02 0.244D-01 0.125D-01-0.286D-01 Coeff: -0.129D+00-0.226D+00-0.662D-01 0.699D+00 0.714D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.29D-09 MaxDP=9.99D-07 DE= 2.69D-10 OVMax= 1.20D-06 SCF Done: E(RB3LYP) = -5072.88125378 A.U. after 17 cycles NFock= 17 Conv=0.23D-08 -V/T= 2.0158 KE= 4.994045793757D+03 PE=-4.950152332463D+04 EE= 2.067557083853D+04 Leave Link 502 at Tue Apr 1 20:30:41 2025, MaxMem= 4026531840 cpu: 6948.6 elap: 386.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 20:30:41 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75172 LenP2D= 218507. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 20:30:41 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 20:30:41 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 20:32:00 2025, MaxMem= 4026531840 cpu: 1405.9 elap: 78.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.97551896D+01 1.43723222D+00-1.34197644D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001796652 0.000051336 0.000643309 2 1 -0.001819675 -0.000452285 0.001903946 3 6 -0.000109489 -0.000391021 0.000349794 4 1 -0.000017401 -0.000145984 0.000037397 5 6 -0.000037918 0.000579807 -0.000121574 6 1 0.000050221 0.000656617 -0.000098193 7 1 0.000037367 0.000020938 -0.000234543 8 6 -0.000033753 0.000028724 -0.000290898 9 1 -0.000105813 0.000074181 0.000332044 10 1 -0.000142409 -0.000110680 0.000175008 11 16 -0.000145590 -0.000468021 -0.000120833 12 6 0.000122405 -0.000039605 -0.000198241 13 1 -0.000056848 -0.000054392 0.000029915 14 1 0.000022810 -0.000007472 0.000056501 15 1 -0.000028867 0.000018856 0.000029794 16 6 -0.000469799 0.004380916 -0.002205528 17 8 -0.000470846 -0.000663084 0.000765160 18 7 0.000331084 -0.000539788 -0.000384032 19 1 0.000487657 0.000202668 0.000012846 20 6 0.000176731 -0.000349360 -0.000087122 21 1 0.000194601 0.000223079 0.000112076 22 6 -0.000224306 -0.000102998 -0.000101858 23 1 0.000163152 -0.000134147 -0.000018493 24 1 0.000014365 0.000063390 0.000044107 25 16 -0.000284627 0.000372755 0.000188194 26 6 -0.000374267 0.001050572 0.001307819 27 8 0.000218028 -0.000626115 -0.000556896 28 7 -0.000149625 0.001343939 0.001361839 29 1 0.000176700 -0.000359824 -0.000371651 30 6 0.000057779 0.000027963 0.000539197 31 1 0.000001211 0.000098440 -0.000094421 32 6 -0.000102621 -0.000119360 -0.000147784 33 1 0.000028369 -0.000017307 0.000048816 34 1 -0.000065985 -0.000008366 -0.000072135 35 16 0.000173551 0.000078237 0.000399385 36 6 0.000072821 -0.000005304 -0.000146886 37 8 -0.000311654 -0.000270380 0.000289259 38 7 -0.000504723 -0.000034332 -0.000096506 39 1 0.000124055 0.000056329 -0.000096278 40 6 0.000302080 0.000194702 0.000240800 41 1 0.000003350 -0.000030892 -0.000054328 42 6 0.000080677 0.000058215 -0.000069039 43 1 0.000006404 -0.000052726 0.000060084 44 1 -0.000058841 0.000045721 -0.000046097 45 6 -0.000084419 0.000041801 -0.000021087 46 7 -0.000019495 -0.000054056 0.000213181 47 1 0.000030863 0.000022584 -0.000024288 48 6 0.000098857 0.000153497 -0.000116453 49 1 -0.000015658 0.000008866 -0.000000525 50 7 -0.000008127 -0.000118240 0.000120796 51 6 0.000024432 0.000050474 0.000096202 52 1 -0.000012068 -0.000007956 -0.000021963 53 6 0.000543287 -0.000430171 -0.000907734 54 8 -0.000508622 0.000120867 0.000091515 55 26 -0.000406805 0.000310514 -0.000211107 56 6 0.000272815 -0.000332639 -0.000262759 57 6 0.000003649 0.000223390 -0.000199552 58 6 -0.000062513 -0.000007449 0.000236204 59 6 -0.000029036 -0.000045387 0.000075125 60 7 0.000694599 -0.000091302 0.000602005 61 6 0.000213722 0.000402539 0.000522966 62 6 0.000605706 0.000273487 -0.000623237 63 6 0.000545044 -0.002117540 0.000774156 64 6 -0.000807108 0.000601999 -0.000347542 65 6 -0.000213897 0.000886449 -0.000101505 66 6 -0.000221544 -0.000096503 0.000025285 67 6 -0.000146549 0.000126850 -0.000309605 68 6 0.002299420 0.000482897 -0.001877385 69 8 -0.000789526 -0.000379195 0.000841909 70 8 -0.001964409 0.000416371 0.000157396 71 7 -0.000123119 -0.000261224 0.000097968 72 6 0.000007597 -0.000001770 -0.000125049 73 6 0.000020354 0.000137830 0.000123744 74 6 -0.000088731 0.000051237 -0.000048042 75 6 0.000535021 0.000113653 -0.000112702 76 6 0.000100776 0.000014102 0.000029107 77 6 0.000126174 -0.000264992 -0.000029203 78 6 0.000018968 0.000138393 -0.000126239 79 7 0.000295127 -0.000022196 0.000050925 80 6 -0.000100974 -0.000170147 -0.000385399 81 6 -0.000185013 0.000057257 0.000200256 82 6 0.000210136 0.000189545 -0.000037809 83 6 -0.000149305 -0.000027102 -0.000152218 84 6 -0.000125462 0.000014642 0.000087047 85 6 -0.000235243 -0.000095437 0.000024453 86 6 0.000028667 -0.000039701 -0.000040038 87 7 -0.000016598 -0.000076087 -0.000170602 88 6 0.000165315 0.000114885 0.000045386 89 6 -0.000117629 0.000039679 -0.000001479 90 6 0.000038854 -0.000028868 0.000234187 91 6 -0.000547748 -0.000047534 0.000139041 92 6 -0.000031443 -0.000035867 -0.000000422 93 6 0.000225096 -0.000028524 0.000020524 94 6 -0.000136132 0.000015998 0.000042662 95 6 -0.000512767 0.000515696 -0.000613026 96 8 0.000250454 -0.000248396 0.000259069 97 8 0.000167559 0.000285810 -0.000026560 98 1 -0.000001812 -0.000015293 -0.000013851 99 1 0.000003664 -0.000006943 -0.000003904 100 1 0.000014461 0.000008864 -0.000016112 101 1 0.000048213 0.000074124 -0.000059548 102 1 0.000070751 0.000010233 -0.000063895 103 1 -0.000024293 -0.000058988 0.000032062 104 1 0.000020034 -0.000008483 -0.000008652 105 1 0.000014279 -0.000004728 0.000023278 106 1 -0.000007693 -0.000017947 0.000014148 107 1 0.000427516 -0.000050490 -0.000161565 108 1 -0.000088517 0.000257679 -0.000152762 109 1 -0.000512311 -0.000396767 0.000333957 110 1 -0.000010396 0.000181494 0.000146674 111 1 -0.000016287 -0.000207739 -0.000151930 112 1 0.000002141 0.000016895 -0.000028189 113 1 -0.000015123 0.000003766 -0.000007018 114 1 0.000045076 -0.000024156 -0.000023580 115 1 -0.000010614 -0.000008619 -0.000014291 116 1 -0.000049845 -0.000024827 -0.000022609 117 1 0.000028550 -0.000034645 0.000054475 118 1 -0.000189466 0.000084363 0.000222937 119 1 -0.000141728 -0.000194248 -0.000077150 120 1 0.000083823 -0.000055920 0.000073336 121 1 0.000106849 -0.000114766 -0.000024878 122 1 0.000037661 0.000049881 -0.000201018 123 1 -0.000101888 -0.000049564 -0.000026045 124 1 0.000059029 0.000017237 0.000011332 125 1 0.000001470 -0.000043880 0.000012149 126 1 0.000008700 -0.000051057 0.000164918 127 1 -0.000146640 0.000098990 0.000037069 128 1 0.000040540 -0.000002250 0.000048144 129 1 0.000076785 0.000098694 -0.000090504 130 6 0.001462410 0.000054298 0.000808017 131 8 -0.000343318 -0.000330280 -0.000169350 132 6 0.000195581 -0.000232705 -0.000257375 133 1 -0.000171784 -0.000426736 -0.000106216 134 1 -0.000583968 -0.000042144 0.000128709 135 1 -0.000180240 0.000764928 0.000054883 136 7 -0.000422448 -0.001895436 0.001469457 137 1 0.002096247 -0.001954879 -0.001813867 138 1 -0.000138828 0.000067104 -0.000200580 139 6 -0.003510012 -0.000024218 0.000597425 140 8 0.001525718 0.000116897 -0.000070070 141 6 0.000376370 0.000438490 0.000320459 142 1 0.000187835 0.000058211 -0.000139847 143 1 0.000203338 -0.000082071 -0.000075286 144 1 0.000174797 -0.000239903 -0.000075271 145 7 0.000367766 -0.000107903 0.000326022 146 1 -0.000175499 -0.000063718 -0.000139029 147 1 0.000042186 -0.000208322 -0.000114792 148 6 0.000956513 -0.003531752 -0.003915459 149 8 -0.000595423 0.001655337 0.001079626 150 6 -0.002419148 -0.001475984 0.000332305 151 1 0.001163724 0.000326083 -0.000127837 152 1 0.000670576 0.000919036 0.000095913 153 1 0.000215371 0.000994102 0.000261826 154 7 0.000295350 0.000062934 -0.000024029 155 1 -0.000146279 0.000112190 0.000111689 156 1 -0.000009332 0.000088562 0.000084162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380916 RMS 0.000589655 Leave Link 716 at Tue Apr 1 20:32:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004724292 RMS 0.000766929 Search for a local minimum. Step number 65 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76693D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 61 62 63 64 65 DE= -6.06D-05 DEPred=-4.99D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 6.6352D-01 4.6399D-01 Trust test= 1.22D+00 RLast= 1.55D-01 DXMaxT set to 4.64D-01 ITU= 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 ITU= -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 ITU= -1 1 -1 -1 0 Eigenvalues --- 0.00025 0.00092 0.00115 0.00155 0.00231 Eigenvalues --- 0.00253 0.00259 0.00268 0.00311 0.00326 Eigenvalues --- 0.00340 0.00354 0.00408 0.00435 0.00504 Eigenvalues --- 0.00511 0.00547 0.00572 0.00594 0.00651 Eigenvalues --- 0.00700 0.00739 0.00776 0.00783 0.00787 Eigenvalues --- 0.00833 0.00863 0.00968 0.01028 0.01081 Eigenvalues --- 0.01130 0.01195 0.01232 0.01242 0.01298 Eigenvalues --- 0.01332 0.01373 0.01391 0.01405 0.01421 Eigenvalues --- 0.01433 0.01452 0.01476 0.01492 0.01536 Eigenvalues --- 0.01550 0.01573 0.01595 0.01608 0.01626 Eigenvalues --- 0.01641 0.01689 0.01690 0.01767 0.01816 Eigenvalues --- 0.01850 0.01868 0.01922 0.01933 0.01959 Eigenvalues --- 0.01969 0.01998 0.02010 0.02020 0.02047 Eigenvalues --- 0.02062 0.02069 0.02102 0.02128 0.02138 Eigenvalues --- 0.02140 0.02163 0.02180 0.02205 0.02226 Eigenvalues --- 0.02256 0.02305 0.02334 0.02350 0.02407 Eigenvalues --- 0.02495 0.02600 0.02639 0.02782 0.02874 Eigenvalues --- 0.02947 0.03054 0.03082 0.03374 0.03430 Eigenvalues --- 0.03533 0.03603 0.03667 0.03771 0.03840 Eigenvalues --- 0.03989 0.04205 0.04313 0.04357 0.04449 Eigenvalues --- 0.04566 0.04650 0.04699 0.04751 0.04770 Eigenvalues --- 0.04857 0.04979 0.05015 0.05036 0.05081 Eigenvalues --- 0.05148 0.05163 0.05216 0.05345 0.05352 Eigenvalues --- 0.05379 0.05411 0.05437 0.05641 0.05667 Eigenvalues --- 0.05672 0.05677 0.05712 0.05789 0.05845 Eigenvalues --- 0.05968 0.06028 0.06187 0.06230 0.06455 Eigenvalues --- 0.06562 0.06641 0.06716 0.06832 0.06896 Eigenvalues --- 0.06986 0.07003 0.07019 0.07035 0.07069 Eigenvalues --- 0.07073 0.07124 0.07172 0.07181 0.07195 Eigenvalues --- 0.07241 0.07321 0.07434 0.07460 0.07510 Eigenvalues --- 0.07519 0.07771 0.07980 0.08083 0.08344 Eigenvalues --- 0.08874 0.09021 0.09135 0.09275 0.09621 Eigenvalues --- 0.09775 0.09816 0.09879 0.09971 0.10224 Eigenvalues --- 0.10361 0.10912 0.11245 0.11622 0.11693 Eigenvalues --- 0.11935 0.12264 0.12715 0.13045 0.13259 Eigenvalues --- 0.13308 0.13382 0.13521 0.13586 0.13630 Eigenvalues --- 0.14075 0.14240 0.14273 0.14588 0.15230 Eigenvalues --- 0.15352 0.15523 0.15660 0.15792 0.15817 Eigenvalues --- 0.15868 0.15889 0.15929 0.15961 0.15973 Eigenvalues --- 0.15982 0.15986 0.15993 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16007 Eigenvalues --- 0.16011 0.16012 0.16020 0.16030 0.16037 Eigenvalues --- 0.16045 0.16058 0.16080 0.16094 0.16131 Eigenvalues --- 0.16151 0.16223 0.16266 0.16371 0.16405 Eigenvalues --- 0.16695 0.16992 0.17318 0.17452 0.17823 Eigenvalues --- 0.17896 0.18151 0.18347 0.18641 0.18919 Eigenvalues --- 0.19045 0.19309 0.19443 0.19638 0.19968 Eigenvalues --- 0.20094 0.20424 0.20582 0.20877 0.21181 Eigenvalues --- 0.21703 0.22011 0.22164 0.22548 0.22660 Eigenvalues --- 0.22757 0.22879 0.22932 0.22966 0.23202 Eigenvalues --- 0.23466 0.23522 0.23602 0.23638 0.23748 Eigenvalues --- 0.23778 0.23827 0.23990 0.24225 0.24314 Eigenvalues --- 0.24338 0.24454 0.24535 0.24681 0.24759 Eigenvalues --- 0.24775 0.24846 0.24892 0.24897 0.24925 Eigenvalues --- 0.24937 0.24953 0.24970 0.24983 0.24987 Eigenvalues --- 0.24996 0.25008 0.25024 0.25082 0.25193 Eigenvalues --- 0.25366 0.25411 0.25662 0.26039 0.26318 Eigenvalues --- 0.26487 0.26956 0.26991 0.27405 0.27554 Eigenvalues --- 0.27863 0.28172 0.28274 0.28482 0.28522 Eigenvalues --- 0.28628 0.28684 0.28725 0.28996 0.29495 Eigenvalues --- 0.29592 0.30120 0.30505 0.30544 0.30664 Eigenvalues --- 0.30932 0.31436 0.31586 0.31779 0.31963 Eigenvalues --- 0.32129 0.32360 0.32443 0.32471 0.32517 Eigenvalues --- 0.32802 0.32849 0.33251 0.33742 0.33772 Eigenvalues --- 0.33865 0.33880 0.33893 0.33916 0.33933 Eigenvalues --- 0.33949 0.33960 0.33973 0.33985 0.33992 Eigenvalues --- 0.34014 0.34025 0.34049 0.34128 0.34145 Eigenvalues --- 0.34173 0.34178 0.34206 0.34222 0.34231 Eigenvalues --- 0.34241 0.34261 0.34268 0.34281 0.34320 Eigenvalues --- 0.34335 0.34346 0.34349 0.34360 0.34365 Eigenvalues --- 0.34376 0.34378 0.34413 0.34419 0.34425 Eigenvalues --- 0.34430 0.34439 0.34448 0.34452 0.34462 Eigenvalues --- 0.34481 0.34523 0.34532 0.34545 0.34568 Eigenvalues --- 0.34607 0.34611 0.34647 0.34672 0.34733 Eigenvalues --- 0.34739 0.34831 0.34838 0.34942 0.35029 Eigenvalues --- 0.35165 0.35422 0.35585 0.35602 0.35653 Eigenvalues --- 0.35780 0.36142 0.36287 0.36363 0.36978 Eigenvalues --- 0.37428 0.37639 0.37947 0.38106 0.38699 Eigenvalues --- 0.39202 0.39646 0.39964 0.40965 0.41239 Eigenvalues --- 0.41777 0.42008 0.42229 0.43257 0.43881 Eigenvalues --- 0.44359 0.44700 0.45022 0.45215 0.45366 Eigenvalues --- 0.45469 0.45732 0.45943 0.45992 0.46068 Eigenvalues --- 0.46145 0.46475 0.47113 0.47728 0.48354 Eigenvalues --- 0.48519 0.48592 0.48767 0.49008 0.49068 Eigenvalues --- 0.49475 0.50178 0.50656 0.51306 0.51427 Eigenvalues --- 0.52120 0.52614 0.52682 0.53053 0.54270 Eigenvalues --- 0.55357 0.57170 0.58550 0.65109 0.71958 Eigenvalues --- 0.74844 0.76702 0.82550 0.83530 0.85145 Eigenvalues --- 0.88281 0.89789 0.90909 0.91136 0.91609 Eigenvalues --- 0.92242 0.93143 1.04984 1.47269 3.34768 Eigenvalues --- 12.34971 27.64446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 RFO step: Lambda=-1.23657479D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -6.06D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7701938342D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.33D-04 Info= 0 Equed=N FErr= 4.50D-13 BErr= 8.96D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.35952 1.07229 -0.48964 -0.90705 -0.03512 Iteration 1 RMS(Cart)= 0.02604884 RMS(Int)= 0.00030218 Iteration 2 RMS(Cart)= 0.00041592 RMS(Int)= 0.00010813 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00010813 ITry= 1 IFail=0 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 4.64D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98296 -0.00226 -0.00017 -0.00055 -0.00072 1.98224 R2 2.73884 0.00150 0.00003 -0.00017 -0.00014 2.73870 R3 2.58517 0.00038 0.00150 -0.00039 0.00111 2.58628 R4 2.06618 -0.00005 -0.00012 -0.00020 -0.00032 2.06586 R5 2.91630 0.00122 0.00004 0.00080 0.00084 2.91714 R6 2.91995 0.00035 -0.00021 0.00022 0.00001 2.91997 R7 2.07566 -0.00031 0.00022 -0.00021 0.00000 2.07566 R8 2.07186 0.00007 -0.00017 0.00011 -0.00006 2.07180 R9 2.88974 -0.00105 -0.00013 -0.00027 -0.00040 2.88934 R10 2.06130 0.00004 -0.00019 0.00001 -0.00017 2.06112 R11 2.06538 -0.00025 0.00001 -0.00008 -0.00007 2.06532 R12 3.48480 -0.00075 0.00045 -0.00046 -0.00001 3.48479 R13 3.44906 -0.00004 -0.00010 0.00004 -0.00006 3.44900 R14 4.74927 -0.00036 -0.00048 0.00021 -0.00027 4.74901 R15 2.06573 0.00007 -0.00007 0.00006 -0.00001 2.06572 R16 2.06348 0.00002 0.00002 -0.00001 0.00000 2.06349 R17 2.06659 -0.00004 0.00001 -0.00002 -0.00001 2.06659 R18 2.32236 0.00005 0.00062 -0.00002 0.00060 2.32296 R19 2.57037 0.00353 -0.00149 0.00056 -0.00093 2.56944 R20 1.92102 -0.00014 0.00050 -0.00005 0.00045 1.92146 R21 2.76318 -0.00019 -0.00013 -0.00006 -0.00019 2.76299 R22 2.59734 0.00066 -0.00026 -0.00009 -0.00035 2.59699 R23 2.06913 -0.00013 0.00010 -0.00003 0.00007 2.06920 R24 2.91862 0.00052 0.00018 -0.00005 0.00013 2.91875 R25 2.90679 0.00066 0.00005 -0.00015 -0.00010 2.90670 R26 2.06856 0.00016 -0.00031 0.00012 -0.00018 2.06838 R27 2.06756 -0.00004 -0.00001 0.00003 0.00002 2.06759 R28 3.46198 0.00087 0.00007 -0.00051 -0.00044 3.46154 R29 3.59413 -0.00049 0.00124 -0.00049 0.00075 3.59488 R30 2.33183 -0.00024 -0.00034 -0.00008 -0.00042 2.33141 R31 2.54969 0.00010 0.00066 -0.00004 0.00062 2.55030 R32 1.91454 -0.00010 0.00053 0.00008 0.00060 1.91515 R33 2.74836 0.00063 0.00101 0.00026 0.00126 2.74962 R34 2.58755 -0.00069 0.00080 -0.00008 0.00072 2.58826 R35 2.07112 -0.00006 0.00044 -0.00006 0.00037 2.07149 R36 2.90596 0.00023 -0.00012 0.00006 -0.00005 2.90592 R37 2.91192 -0.00024 -0.00031 0.00034 0.00002 2.91194 R38 2.06707 -0.00004 -0.00025 -0.00003 -0.00028 2.06679 R39 2.06654 -0.00006 0.00008 -0.00001 0.00007 2.06661 R40 3.48005 0.00008 0.00048 0.00000 0.00048 3.48053 R41 3.57361 -0.00002 -0.00007 -0.00001 -0.00007 3.57354 R42 2.33503 0.00006 -0.00034 -0.00005 -0.00039 2.33464 R43 2.56281 0.00007 0.00005 0.00020 0.00025 2.56306 R44 1.93243 0.00001 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0.00108 0.00108 0.00976 D315 3.12515 -0.00013 -0.00107 -0.00069 -0.00176 3.12339 D316 -0.01791 -0.00024 -0.00207 0.00039 -0.00169 -0.01960 D317 -0.00041 -0.00043 -0.00017 -0.00080 -0.00097 -0.00137 D318 3.13972 -0.00054 -0.00117 0.00028 -0.00090 3.13882 D319 0.00549 -0.00016 0.00015 0.00138 0.00154 0.00703 D320 -3.13604 -0.00082 -0.00103 0.00156 0.00054 -3.13550 D321 -3.13456 -0.00004 0.00121 0.00025 0.00146 -3.13309 D322 0.00710 -0.00070 0.00003 0.00043 0.00046 0.00756 D323 -0.60166 0.00007 0.00581 0.00261 0.00842 -0.59324 D324 1.48208 0.00006 0.00618 0.00270 0.00888 1.49096 D325 -2.69100 0.00006 0.00620 0.00247 0.00867 -2.68233 D326 2.53812 -0.00008 0.00457 0.00393 0.00851 2.54663 D327 -1.66132 -0.00008 0.00494 0.00402 0.00896 -1.65236 D328 0.44878 -0.00008 0.00496 0.00379 0.00876 0.45754 D329 3.12648 0.00008 -0.00367 -0.00005 -0.00372 3.12276 D330 -0.00905 0.00070 -0.00010 -0.00159 -0.00169 -0.01074 D331 -0.01517 0.00070 -0.00255 -0.00022 -0.00277 -0.01794 D332 3.13249 0.00132 0.00102 -0.00176 -0.00074 3.13174 D333 -1.14024 -0.00207 -0.00484 0.00049 -0.00435 -1.14459 D334 0.98684 -0.00014 -0.00473 0.00036 -0.00437 0.98247 D335 3.10913 0.00030 -0.00480 0.00056 -0.00424 3.10489 D336 2.00143 -0.00284 -0.00622 0.00070 -0.00552 1.99591 D337 -2.15468 -0.00090 -0.00611 0.00057 -0.00554 -2.16022 D338 -0.03239 -0.00047 -0.00619 0.00077 -0.00541 -0.03780 D339 1.12656 0.00004 -0.00074 -0.00023 -0.00097 1.12559 D340 -3.07992 0.00005 -0.00046 -0.00031 -0.00077 -3.08069 D341 -0.99365 0.00004 -0.00064 -0.00025 -0.00088 -0.99454 D342 -1.06131 0.00000 -0.00013 -0.00017 -0.00030 -1.06161 D343 1.01539 0.00001 0.00015 -0.00024 -0.00010 1.01529 D344 3.10166 0.00001 -0.00003 -0.00018 -0.00021 3.10145 D345 3.08087 -0.00007 -0.00012 -0.00048 -0.00059 3.08027 D346 -1.12562 -0.00006 0.00016 -0.00055 -0.00039 -1.12601 D347 0.96065 -0.00007 -0.00001 -0.00049 -0.00051 0.96015 D348 0.04672 -0.00066 0.00303 0.00001 0.00303 0.04976 D349 -3.06952 -0.00031 0.00228 0.00031 0.00258 -3.06694 D350 3.11332 -0.00074 0.00102 0.00004 0.00106 3.11438 D351 -0.00293 -0.00039 0.00027 0.00034 0.00061 -0.00231 D352 -0.03117 -0.00014 -0.00184 0.00003 -0.00181 -0.03298 D353 3.08015 0.00003 -0.00200 -0.00038 -0.00238 3.07777 D354 -3.09813 -0.00004 0.00021 -0.00002 0.00019 -3.09794 D355 0.01319 0.00012 0.00004 -0.00043 -0.00038 0.01280 D356 -3.12542 0.00084 -0.00125 0.00018 -0.00107 -3.12649 D357 -0.02468 0.00049 -0.00486 -0.00021 -0.00506 -0.02975 D358 -0.00881 0.00050 -0.00050 -0.00012 -0.00062 -0.00943 D359 3.09193 0.00016 -0.00411 -0.00051 -0.00461 3.08732 D360 0.01600 -0.00040 0.00049 -0.00013 0.00035 0.01636 D361 3.12844 -0.00054 0.00063 -0.00056 0.00006 3.12851 D362 -3.08180 -0.00003 0.00441 0.00029 0.00470 -3.07710 D363 0.03064 -0.00018 0.00455 -0.00014 0.00441 0.03505 D364 -0.83748 0.00019 -0.01649 -0.00303 -0.01952 -0.85700 D365 1.24921 0.00017 -0.01594 -0.00318 -0.01912 1.23009 D366 -2.92187 0.00017 -0.01514 -0.00311 -0.01825 -2.94012 D367 2.25326 -0.00024 -0.02101 -0.00352 -0.02453 2.22873 D368 -1.94323 -0.00026 -0.02046 -0.00367 -0.02413 -1.96736 D369 0.16887 -0.00026 -0.01967 -0.00359 -0.02326 0.14561 D370 3.09219 0.00033 -0.00053 -0.00006 -0.00059 3.09161 D371 -0.01886 0.00018 -0.00036 0.00036 0.00000 -0.01885 D372 -0.02226 0.00055 -0.00068 0.00034 -0.00033 -0.02259 D373 -3.13331 0.00041 -0.00050 0.00075 0.00026 -3.13305 D374 -1.13919 0.00132 -0.00295 0.00125 -0.00169 -1.14088 D375 1.01298 0.00065 -0.00127 0.00129 0.00003 1.01301 D376 3.11553 0.00087 -0.00156 0.00131 -0.00024 3.11529 D377 1.96862 0.00111 -0.00278 0.00075 -0.00202 1.96660 D378 -2.16240 0.00043 -0.00110 0.00079 -0.00030 -2.16270 D379 -0.05984 0.00066 -0.00138 0.00081 -0.00056 -0.06041 D380 1.16295 -0.00088 0.00149 -0.00013 0.00135 1.16430 D381 -3.03639 -0.00087 0.00148 -0.00014 0.00133 -3.03506 D382 -0.95510 -0.00087 0.00125 -0.00014 0.00111 -0.95399 D383 -1.05821 0.00075 -0.00001 -0.00016 -0.00017 -1.05838 D384 1.02564 0.00075 -0.00002 -0.00017 -0.00019 1.02545 D385 3.10693 0.00076 -0.00024 -0.00017 -0.00041 3.10651 D386 3.10558 0.00011 0.00023 -0.00016 0.00007 3.10565 D387 -1.09376 0.00012 0.00022 -0.00017 0.00005 -1.09370 D388 0.98753 0.00012 -0.00000 -0.00017 -0.00017 0.98736 D389 0.04260 -0.00001 0.00148 -0.00039 0.00109 0.04369 D390 -3.08818 0.00002 0.00080 0.00021 0.00101 -3.08717 D391 -3.14104 0.00010 0.00123 -0.00074 0.00049 -3.14055 D392 0.01137 0.00013 0.00056 -0.00015 0.00041 0.01177 D393 -0.09105 -0.00028 -0.00049 -0.00028 -0.00077 -0.09182 D394 3.08063 -0.00004 0.00007 -0.00028 -0.00020 3.08043 D395 3.09313 -0.00043 -0.00027 0.00009 -0.00018 3.09294 D396 -0.01838 -0.00019 0.00030 0.00009 0.00038 -0.01799 D397 -3.13076 0.00000 -0.00191 0.00075 -0.00116 -3.13192 D398 0.01906 -0.00000 -0.00118 0.00045 -0.00073 0.01833 D399 0.00016 -0.00003 -0.00124 0.00016 -0.00108 -0.00092 D400 -3.13321 -0.00004 -0.00051 -0.00014 -0.00065 -3.13386 D401 -0.01084 -0.00008 0.00133 -0.00010 0.00123 -0.00961 D402 3.12672 -0.00006 0.00220 0.00016 0.00236 3.12907 D403 3.12208 -0.00007 0.00056 0.00022 0.00077 3.12285 D404 -0.02355 -0.00005 0.00143 0.00047 0.00190 -0.02165 D405 -1.00471 0.00000 0.00037 -0.00015 0.00022 -1.00449 D406 1.08967 0.00001 0.00050 -0.00024 0.00026 1.08993 D407 -3.10550 0.00002 0.00046 -0.00013 0.00032 -3.10518 D408 2.14695 -0.00001 0.00126 -0.00051 0.00075 2.14771 D409 -2.04185 0.00000 0.00140 -0.00060 0.00080 -2.04105 D410 0.04617 0.00001 0.00135 -0.00050 0.00086 0.04702 D411 -3.09310 0.00039 -0.00051 0.00001 -0.00050 -3.09360 D412 0.01873 0.00017 -0.00107 0.00001 -0.00106 0.01767 D413 0.05235 0.00036 -0.00135 -0.00023 -0.00158 0.05076 D414 -3.11901 0.00014 -0.00191 -0.00023 -0.00214 -3.12115 D415 1.90372 0.00031 -0.00254 0.00069 -0.00185 1.90187 D416 -2.31095 -0.00003 -0.00256 0.00083 -0.00174 -2.31268 D417 -0.26646 0.00003 -0.00205 0.00096 -0.00110 -0.26756 D418 -1.24264 0.00034 -0.00150 0.00099 -0.00051 -1.24316 D419 0.82587 0.00000 -0.00153 0.00113 -0.00040 0.82547 D420 2.87036 0.00006 -0.00102 0.00126 0.00024 2.87060 D421 1.91868 -0.00053 0.01021 -0.00306 0.00715 1.92582 D422 -2.25291 -0.00038 0.01292 -0.00459 0.00833 -2.24459 D423 -0.21773 -0.00018 0.01340 -0.00441 0.00899 -0.20874 D424 -0.19493 -0.00022 0.01016 -0.00321 0.00695 -0.18798 D425 1.91666 -0.00007 0.01287 -0.00474 0.00813 1.92480 D426 -2.33133 0.00013 0.01335 -0.00455 0.00880 -2.32254 D427 -2.21429 -0.00017 0.00995 -0.00344 0.00650 -2.20779 D428 -0.10270 -0.00002 0.01265 -0.00497 0.00768 -0.09502 D429 1.93249 0.00017 0.01314 -0.00479 0.00835 1.94083 D430 3.10988 -0.00043 -0.00585 0.00630 0.00044 3.11032 D431 -0.03974 -0.00018 -0.00949 0.00567 -0.00382 -0.04356 D432 0.96654 -0.00016 -0.00929 0.00788 -0.00141 0.96513 D433 -2.18308 0.00008 -0.01293 0.00725 -0.00567 -2.18876 D434 -1.00623 -0.00033 -0.00861 0.00752 -0.00109 -1.00732 D435 2.12734 -0.00009 -0.01225 0.00690 -0.00535 2.12198 D436 -2.64549 0.00012 -0.01818 -0.00658 -0.02476 -2.67025 D437 -0.53072 -0.00001 -0.01751 -0.00658 -0.02409 -0.55481 D438 1.55698 -0.00000 -0.01804 -0.00783 -0.02586 1.53112 D439 0.49464 -0.00010 -0.01627 -0.00490 -0.02117 0.47347 D440 2.60941 -0.00023 -0.01560 -0.00490 -0.02050 2.58891 D441 -1.58607 -0.00023 -0.01613 -0.00615 -0.02227 -1.60835 D442 -2.41336 0.00062 0.01903 0.00137 0.02040 -2.39295 D443 -0.27981 0.00047 0.01931 0.00160 0.02091 -0.25890 D444 1.83230 0.00037 0.02057 0.00179 0.02236 1.85466 D445 0.74373 -0.00043 0.02719 0.00078 0.02797 0.77170 D446 2.87727 -0.00058 0.02747 0.00101 0.02848 2.90575 D447 -1.29380 -0.00068 0.02873 0.00120 0.02993 -1.26387 D448 -0.98354 -0.00139 0.05491 -0.00229 0.05261 -0.93093 D449 1.09350 -0.00021 0.05218 -0.00241 0.04977 1.14328 D450 -3.08673 -0.00091 0.05140 -0.00170 0.04970 -3.03704 D451 2.11230 -0.00016 0.05014 -0.00359 0.04656 2.15885 D452 -2.09384 0.00102 0.04741 -0.00370 0.04372 -2.05013 D453 0.00911 0.00032 0.04663 -0.00299 0.04364 0.05275 Item Value Threshold Converged? Maximum Force 0.004724 0.002500 NO RMS Force 0.000767 0.001667 YES Maximum Displacement 0.200981 0.010000 NO RMS Displacement 0.026091 0.006667 NO Predicted change in Energy=-5.095120D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 20:32:00 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.792949 -1.625355 2.599039 2 1 0 16.448669 -2.039618 1.892836 3 6 0 14.981545 -0.502196 2.174200 4 1 0 14.687717 0.094925 3.041501 5 6 0 15.747688 0.343755 1.134800 6 1 0 15.992642 -0.321417 0.295748 7 1 0 15.071570 1.116690 0.750856 8 6 0 17.083667 0.942521 1.575700 9 1 0 17.676900 0.189045 2.095289 10 1 0 17.650408 1.253793 0.694573 11 16 0 17.061602 2.388004 2.720554 12 6 0 16.120463 3.584450 1.713633 13 1 0 15.073837 3.279276 1.633780 14 1 0 16.182726 4.546500 2.226408 15 1 0 16.565148 3.683679 0.719476 16 6 0 13.673176 -0.939603 1.478194 17 8 0 12.643952 -0.268569 1.516768 18 7 0 21.304671 10.708327 0.064651 19 1 0 21.057183 10.650632 -0.919876 20 6 0 21.108665 9.451801 0.786103 21 1 0 20.118847 9.420994 1.253305 22 6 0 21.265778 8.270144 -0.196037 23 1 0 22.282689 8.263863 -0.600847 24 1 0 21.107612 7.325979 0.333713 25 16 0 20.131665 8.306964 -1.634023 26 6 0 22.115593 9.255696 1.932212 27 8 0 21.755955 8.684761 2.965062 28 7 0 21.496651 9.450913 6.256778 29 1 0 20.515784 9.543428 6.019239 30 6 0 21.868586 8.308000 7.076868 31 1 0 22.111282 8.630627 8.096003 32 6 0 20.736655 7.267510 7.104652 33 1 0 20.569902 6.861825 6.102761 34 1 0 21.034835 6.447789 7.764286 35 16 0 19.147270 8.001671 7.676630 36 6 0 23.156061 7.636411 6.561266 37 8 0 24.020526 7.235310 7.347475 38 7 0 23.238260 7.473443 5.217291 39 1 0 22.588543 7.961662 4.596578 40 6 0 24.454073 6.938536 4.613419 41 1 0 24.854838 6.205990 5.320527 42 6 0 24.193441 6.276292 3.246581 43 1 0 23.865866 7.042525 2.541639 44 1 0 25.159872 5.915963 2.868155 45 6 0 23.188417 5.167501 3.254559 46 7 0 23.497879 3.845170 3.543913 47 1 0 24.408620 3.479228 3.777741 48 6 0 22.358653 3.107154 3.444501 49 1 0 22.308922 2.041463 3.609521 50 7 0 21.339937 3.878070 3.112976 51 6 0 21.840360 5.157776 2.993562 52 1 0 21.201189 5.990390 2.744396 53 6 0 25.449052 8.115989 4.501600 54 8 0 25.602375 8.776410 3.470122 55 26 0 19.425548 3.229047 2.861633 56 6 0 20.337916 0.022570 3.664726 57 6 0 20.062507 2.572393 -0.427446 58 6 0 18.507890 6.441380 2.046967 59 6 0 18.850937 3.891994 6.151820 60 7 0 20.076970 1.621061 1.823108 61 6 0 20.311248 0.361036 2.309944 62 6 0 20.556942 -0.587802 1.222700 63 6 0 20.538500 0.149873 0.068620 64 6 0 20.237343 1.522003 0.461813 65 6 0 20.734977 -0.356606 -1.331991 66 6 0 20.659081 -2.079533 1.391590 67 6 0 19.275814 -2.748481 1.577163 68 6 0 18.384502 -2.792595 0.306728 69 8 0 18.945122 -2.924000 -0.803875 70 8 0 17.121201 -2.733938 0.507106 71 7 0 19.292042 4.310904 1.132840 72 6 0 19.626007 3.866692 -0.120474 73 6 0 19.445730 4.913743 -1.101368 74 6 0 18.987476 6.017769 -0.409399 75 6 0 18.907358 5.618241 0.990575 76 6 0 19.721313 4.770995 -2.571612 77 6 0 18.630438 7.373260 -0.931621 78 6 0 17.565215 7.383240 -2.036833 79 7 0 18.745846 4.843904 3.901412 80 6 0 18.447227 6.085872 3.394466 81 6 0 18.087989 7.000623 4.457974 82 6 0 18.163712 6.278261 5.629130 83 6 0 18.592501 4.934060 5.255406 84 6 0 17.771502 8.454367 4.249217 85 6 0 17.913881 6.717692 7.039324 86 6 0 16.513013 7.291334 7.301025 87 7 0 19.578424 2.170764 4.569618 88 6 0 19.317797 2.622706 5.835751 89 6 0 19.611583 1.589509 6.822336 90 6 0 20.056140 0.496437 6.130930 91 6 0 20.013791 0.879276 4.714856 92 6 0 19.428377 1.750785 8.302406 93 6 0 20.507456 -0.834552 6.658625 94 6 0 19.546065 -2.021329 6.386395 95 6 0 20.080319 -3.077952 5.348125 96 8 0 19.314148 -4.049839 5.161032 97 8 0 21.199608 -2.834060 4.810246 98 1 0 20.003283 2.599139 8.701352 99 1 0 18.375630 1.926383 8.565291 100 1 0 19.750718 0.852352 8.837132 101 1 0 18.544551 8.935266 3.635381 102 1 0 16.811319 8.600732 3.733345 103 1 0 17.726450 8.997900 5.196393 104 1 0 20.569011 4.101257 -2.753152 105 1 0 18.862243 4.349367 -3.113710 106 1 0 19.964494 5.735472 -3.027705 107 1 0 20.345845 -1.379133 -1.402407 108 1 0 20.189431 0.252977 -2.062407 109 1 0 21.795984 -0.342022 -1.630177 110 1 0 19.333837 -2.563926 7.316695 111 1 0 18.573450 -1.664018 6.026824 112 1 0 16.313067 8.178749 6.694536 113 1 0 15.765613 6.532005 7.046415 114 1 0 16.387422 7.558917 8.357313 115 1 0 17.888591 6.823900 -2.918793 116 1 0 16.654726 6.908986 -1.655037 117 1 0 17.321095 8.407141 -2.345543 118 1 0 19.444083 -3.782251 1.908074 119 1 0 18.739760 -2.268473 2.401688 120 1 0 21.455669 -1.120612 6.183984 121 1 0 20.693285 -0.731876 7.736092 122 1 0 21.132368 -2.519724 0.508595 123 1 0 21.266247 -2.327021 2.270866 124 1 0 18.682287 4.083743 7.206292 125 1 0 18.223053 7.461631 1.810411 126 1 0 20.246921 2.354614 -1.474239 127 1 0 20.638121 -0.992060 3.930884 128 1 0 18.044079 5.863814 7.706536 129 1 0 18.266759 7.999383 -0.113753 130 6 0 15.406227 -2.381830 3.672006 131 8 0 14.478593 -2.054149 4.416661 132 6 0 16.213964 -3.655318 3.872346 133 1 0 15.579122 -4.383747 4.384647 134 1 0 16.558594 -4.058150 2.913752 135 1 0 17.114338 -3.506164 4.485756 136 7 0 13.803737 -2.057410 0.715160 137 1 0 14.696917 -2.526300 0.634103 138 1 0 13.029996 -2.340654 0.134293 139 6 0 21.068123 11.910012 0.688033 140 8 0 20.938204 12.012841 1.901190 141 6 0 20.945537 13.112271 -0.238632 142 1 0 21.495309 13.950990 0.196514 143 1 0 21.310986 12.922063 -1.252264 144 1 0 19.890903 13.406929 -0.295205 145 7 0 23.384706 9.640194 1.681552 146 1 0 24.134509 9.437993 2.347602 147 1 0 23.588877 10.177877 0.852187 148 6 0 22.330661 10.530513 6.134982 149 8 0 23.486378 10.498510 6.553089 150 6 0 21.738228 11.716274 5.392992 151 1 0 21.348778 11.416007 4.413274 152 1 0 20.899621 12.140471 5.960639 153 1 0 22.511088 12.472103 5.259340 154 7 0 26.118077 8.374113 5.655963 155 1 0 25.709918 7.995310 6.511313 156 1 0 26.532939 9.296156 5.720534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0335897 0.0149233 0.0133915 Leave Link 202 at Tue Apr 1 20:32:00 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18761.9443964724 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 20:32:00 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75173 LenP2D= 218535. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1305 1285 1291 1302 1305 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 20:32:04 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 20:32:04 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.003255 0.006155 -0.000062 Rot= 1.000000 -0.000005 -0.000016 0.000102 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98560906945 Leave Link 401 at Tue Apr 1 20:32:15 2025, MaxMem= 4026531840 cpu: 188.0 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87637516404 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87637516404 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-03 BMatP= 2.82D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.813 Goal= None Shift= 0.000 GapD= 0.813 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.36D-05 MaxDP=6.85D-03 OVMax= 7.99D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.36D-05 CP: 1.00D+00 E= -5072.88122513471 Delta-E= -0.004849970665 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88122513471 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 2.82D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.535D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.534D-01 0.105D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.24D-03 DE=-4.85D-03 OVMax= 4.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.07D+00 E= -5072.88118449465 Delta-E= 0.000040640054 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88122513471 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 4.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 5.00D-05 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.470D-01 0.688D+00 0.359D+00 Coeff-En: 0.000D+00 0.634D+00 0.366D+00 Coeff: -0.155D-01 0.652D+00 0.364D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.82D-03 DE= 4.06D-05 OVMax= 4.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.69D-06 CP: 1.00D+00 1.08D+00 2.86D-01 E= -5072.88128132705 Delta-E= -0.000096832398 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88128132705 IErMin= 4 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 5.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.236D-01 0.298D+00 0.268D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.164D+00 0.836D+00 Coeff: -0.236D-01 0.298D+00 0.268D+00 0.458D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=4.71D-04 DE=-9.68D-05 OVMax= 2.70D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 1.09D+00 4.63D-01 4.52D-01 E= -5072.88129353739 Delta-E= -0.000012210337 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88129353739 IErMin= 5 ErrMin= 7.99D-05 ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.133D+00 0.164D+00 0.386D+00 0.329D+00 Coeff: -0.117D-01 0.133D+00 0.164D+00 0.386D+00 0.329D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=3.77D-04 DE=-1.22D-05 OVMax= 7.89D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.09D+00 4.46D-01 5.83D-01 4.65D-01 E= -5072.88129770055 Delta-E= -0.000004163157 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88129770055 IErMin= 6 ErrMin= 4.78D-05 ErrMax= 4.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 5.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.531D-01 0.873D-01 0.243D+00 0.293D+00 0.329D+00 Coeff: -0.526D-02 0.531D-01 0.873D-01 0.243D+00 0.293D+00 0.329D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=2.32D-04 DE=-4.16D-06 OVMax= 4.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.71D-07 CP: 1.00D+00 1.09D+00 4.39D-01 6.33D-01 4.80D-01 CP: 4.68D-01 E= -5072.88129839770 Delta-E= -0.000000697157 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88129839770 IErMin= 7 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-03 0.384D-02 0.240D-01 0.913D-01 0.159D+00 0.306D+00 Coeff-Com: 0.417D+00 Coeff: -0.900D-03 0.384D-02 0.240D-01 0.913D-01 0.159D+00 0.306D+00 Coeff: 0.417D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=9.44D-05 DE=-6.97D-07 OVMax= 2.54D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 1.00D+00 1.09D+00 4.52D-01 6.21D-01 5.49D-01 CP: 5.77D-01 5.30D-01 E= -5072.88129867419 Delta-E= -0.000000276483 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88129867419 IErMin= 8 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.836D-02-0.184D-02 0.118D-01 0.464D-01 0.139D+00 Coeff-Com: 0.281D+00 0.531D+00 Coeff: 0.454D-03-0.836D-02-0.184D-02 0.118D-01 0.464D-01 0.139D+00 Coeff: 0.281D+00 0.531D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=5.39D-05 DE=-2.76D-07 OVMax= 1.11D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.09D+00 4.50D-01 6.31D-01 5.51D-01 CP: 6.26D-01 6.90D-01 9.59D-01 E= -5072.88129871726 Delta-E= -0.000000043077 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88129871726 IErMin= 9 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-03-0.538D-02-0.523D-02-0.955D-02-0.126D-02 0.252D-01 Coeff-Com: 0.849D-01 0.297D+00 0.613D+00 Coeff: 0.405D-03-0.538D-02-0.523D-02-0.955D-02-0.126D-02 0.252D-01 Coeff: 0.849D-01 0.297D+00 0.613D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=4.82D-05 DE=-4.31D-08 OVMax= 9.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.55D-08 CP: 1.00D+00 1.09D+00 4.50D-01 6.32D-01 5.63D-01 CP: 6.53D-01 7.56D-01 1.25D+00 1.08D+00 E= -5072.88129873355 Delta-E= -0.000000016287 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88129873355 IErMin=10 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-04-0.598D-04-0.309D-02-0.130D-01-0.236D-01-0.478D-01 Coeff-Com: -0.702D-01-0.308D-01 0.459D+00 0.730D+00 Coeff: 0.918D-04-0.598D-04-0.309D-02-0.130D-01-0.236D-01-0.478D-01 Coeff: -0.702D-01-0.308D-01 0.459D+00 0.730D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=5.66D-05 DE=-1.63D-08 OVMax= 1.15D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.54D-08 CP: 1.00D+00 1.09D+00 4.51D-01 6.35D-01 5.70D-01 CP: 6.87D-01 8.34D-01 1.52D+00 1.65D+00 8.14D-01 E= -5072.88129874449 Delta-E= -0.000000010939 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88129874449 IErMin=11 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.344D-02 0.295D-03-0.671D-02-0.228D-01-0.644D-01 Coeff-Com: -0.125D+00-0.224D+00 0.747D-01 0.739D+00 0.626D+00 Coeff: -0.167D-03 0.344D-02 0.295D-03-0.671D-02-0.228D-01-0.644D-01 Coeff: -0.125D+00-0.224D+00 0.747D-01 0.739D+00 0.626D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=5.37D-05 DE=-1.09D-08 OVMax= 1.08D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.09D+00 4.51D-01 6.38D-01 5.76D-01 CP: 7.10D-01 9.08D-01 1.81D+00 2.03D+00 1.48D+00 CP: 7.01D-01 E= -5072.88129875411 Delta-E= -0.000000009619 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88129875411 IErMin=12 ErrMin= 5.39D-07 ErrMax= 5.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.267D-02 0.136D-02-0.392D-03-0.888D-02-0.320D-01 Coeff-Com: -0.709D-01-0.159D+00-0.979D-01 0.309D+00 0.471D+00 0.585D+00 Coeff: -0.159D-03 0.267D-02 0.136D-02-0.392D-03-0.888D-02-0.320D-01 Coeff: -0.709D-01-0.159D+00-0.979D-01 0.309D+00 0.471D+00 0.585D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=2.41D-05 DE=-9.62D-09 OVMax= 4.77D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.09D+00 4.52D-01 6.39D-01 5.80D-01 CP: 7.22D-01 9.39D-01 1.93D+00 2.25D+00 1.61D+00 CP: 1.03D+00 7.97D-01 E= -5072.88129875328 Delta-E= 0.000000000833 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88129875411 IErMin=13 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04 0.968D-03 0.850D-03 0.139D-02-0.611D-03-0.620D-02 Coeff-Com: -0.186D-01-0.545D-01-0.848D-01 0.342D-01 0.171D+00 0.397D+00 Coeff-Com: 0.560D+00 Coeff: -0.670D-04 0.968D-03 0.850D-03 0.139D-02-0.611D-03-0.620D-02 Coeff: -0.186D-01-0.545D-01-0.848D-01 0.342D-01 0.171D+00 0.397D+00 Coeff: 0.560D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=7.23D-06 DE= 8.33D-10 OVMax= 1.38D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 9.43D-09 CP: 1.00D+00 1.09D+00 4.51D-01 6.39D-01 5.81D-01 CP: 7.26D-01 9.49D-01 1.97D+00 2.32D+00 1.70D+00 CP: 1.07D+00 9.92D-01 7.96D-01 E= -5072.88129875449 Delta-E= -0.000000001211 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88129875449 IErMin=14 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-05-0.225D-04 0.212D-03 0.962D-03 0.166D-02 0.355D-02 Coeff-Com: 0.470D-02 0.273D-02-0.299D-01-0.507D-01-0.537D-02 0.111D+00 Coeff-Com: 0.362D+00 0.599D+00 Coeff: -0.516D-05-0.225D-04 0.212D-03 0.962D-03 0.166D-02 0.355D-02 Coeff: 0.470D-02 0.273D-02-0.299D-01-0.507D-01-0.537D-02 0.111D+00 Coeff: 0.362D+00 0.599D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.65D-09 MaxDP=2.89D-06 DE=-1.21D-09 OVMax= 4.20D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.06D-09 CP: 1.00D+00 1.09D+00 4.51D-01 6.39D-01 5.81D-01 CP: 7.27D-01 9.52D-01 1.98D+00 2.34D+00 1.72D+00 CP: 1.11D+00 1.05D+00 1.02D+00 8.97D-01 E= -5072.88129875547 Delta-E= -0.000000000986 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88129875547 IErMin=15 ErrMin= 5.75D-08 ErrMax= 5.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-05-0.175D-03 0.907D-06 0.398D-03 0.118D-02 0.332D-02 Coeff-Com: 0.604D-02 0.107D-01-0.520D-02-0.384D-01-0.316D-01 0.605D-02 Coeff-Com: 0.142D+00 0.388D+00 0.518D+00 Coeff: 0.752D-05-0.175D-03 0.907D-06 0.398D-03 0.118D-02 0.332D-02 Coeff: 0.604D-02 0.107D-01-0.520D-02-0.384D-01-0.316D-01 0.605D-02 Coeff: 0.142D+00 0.388D+00 0.518D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=1.19D-06 DE=-9.86D-10 OVMax= 1.90D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.71D-09 CP: 1.00D+00 1.09D+00 4.51D-01 6.39D-01 5.81D-01 CP: 7.28D-01 9.53D-01 1.98D+00 2.34D+00 1.73D+00 CP: 1.12D+00 1.08D+00 1.07D+00 1.14D+00 1.03D+00 E= -5072.88129875538 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.88129875547 IErMin=16 ErrMin= 4.36D-08 ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 5.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-05-0.975D-04-0.766D-04-0.107D-03 0.116D-03 0.723D-03 Coeff-Com: 0.196D-02 0.550D-02 0.777D-02-0.523D-02-0.169D-01-0.365D-01 Coeff-Com: -0.461D-01 0.157D-01 0.318D+00 0.755D+00 Coeff: 0.641D-05-0.975D-04-0.766D-04-0.107D-03 0.116D-03 0.723D-03 Coeff: 0.196D-02 0.550D-02 0.777D-02-0.523D-02-0.169D-01-0.365D-01 Coeff: -0.461D-01 0.157D-01 0.318D+00 0.755D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=1.23D-06 DE= 9.46D-11 OVMax= 2.01D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.52D-09 CP: 1.00D+00 1.09D+00 4.51D-01 6.39D-01 5.81D-01 CP: 7.28D-01 9.53D-01 1.99D+00 2.35D+00 1.73D+00 CP: 1.13D+00 1.11D+00 1.17D+00 1.32D+00 1.51D+00 CP: 1.24D+00 E= -5072.88129875499 Delta-E= 0.000000000386 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.88129875547 IErMin=17 ErrMin= 2.92D-08 ErrMax= 2.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-06 0.379D-04-0.611D-04-0.342D-03-0.673D-03-0.155D-02 Coeff-Com: -0.235D-02-0.245D-02 0.952D-02 0.207D-01 0.714D-02-0.330D-01 Coeff-Com: -0.130D+00-0.241D+00-0.896D-01 0.589D+00 0.876D+00 Coeff: 0.121D-06 0.379D-04-0.611D-04-0.342D-03-0.673D-03-0.155D-02 Coeff: -0.235D-02-0.245D-02 0.952D-02 0.207D-01 0.714D-02-0.330D-01 Coeff: -0.130D+00-0.241D+00-0.896D-01 0.589D+00 0.876D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=1.45D-06 DE= 3.86D-10 OVMax= 2.35D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 9.50D-10 CP: 1.00D+00 1.09D+00 4.51D-01 6.39D-01 5.81D-01 CP: 7.28D-01 9.53D-01 1.99D+00 2.35D+00 1.74D+00 CP: 1.14D+00 1.14D+00 1.25D+00 1.57D+00 2.02D+00 CP: 1.97D+00 1.20D+00 E= -5072.88129875603 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88129875603 IErMin=18 ErrMin= 1.25D-08 ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 8.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-05 0.618D-04-0.596D-05-0.163D-03-0.455D-03-0.122D-02 Coeff-Com: -0.222D-02-0.378D-02 0.226D-02 0.147D-01 0.113D-01-0.379D-02 Coeff-Com: -0.590D-01-0.152D+00-0.189D+00 0.422D-01 0.540D+00 0.801D+00 Coeff: -0.238D-05 0.618D-04-0.596D-05-0.163D-03-0.455D-03-0.122D-02 Coeff: -0.222D-02-0.378D-02 0.226D-02 0.147D-01 0.113D-01-0.379D-02 Coeff: -0.590D-01-0.152D+00-0.189D+00 0.422D-01 0.540D+00 0.801D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=8.62D-07 DE=-1.04D-09 OVMax= 1.38D-06 SCF Done: E(RB3LYP) = -5072.88129876 A.U. after 18 cycles NFock= 18 Conv=0.28D-08 -V/T= 2.0158 KE= 4.994047869649D+03 PE=-4.950733920482D+04 EE= 2.067846563994D+04 Leave Link 502 at Tue Apr 1 20:39:10 2025, MaxMem= 4026531840 cpu: 7452.1 elap: 414.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 20:39:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75173 LenP2D= 218535. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 20:39:10 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 20:39:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 20:40:29 2025, MaxMem= 4026531840 cpu: 1417.6 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.96680607D+01 1.51926380D+00-1.34019920D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002049533 -0.000314528 0.000633136 2 1 -0.002320242 -0.000371154 0.002166377 3 6 -0.000027804 -0.000281148 0.000242402 4 1 -0.000052956 -0.000253455 0.000048241 5 6 0.000015968 0.000467653 0.000027839 6 1 0.000028242 0.000756992 -0.000091397 7 1 0.000030517 0.000023104 -0.000277943 8 6 -0.000004952 0.000135735 -0.000448843 9 1 -0.000125378 0.000062915 0.000381294 10 1 -0.000278435 -0.000139833 0.000226131 11 16 -0.000264023 -0.000554190 -0.000157579 12 6 0.000147274 0.000018844 -0.000201926 13 1 -0.000054608 -0.000042277 0.000045446 14 1 0.000020334 0.000014103 0.000060925 15 1 -0.000027359 0.000016735 0.000040202 16 6 -0.000879287 0.005218287 -0.002002224 17 8 -0.000463321 -0.000816760 0.000695449 18 7 0.000555082 -0.000592062 -0.000433980 19 1 0.000639829 0.000300754 0.000051598 20 6 0.000163505 -0.000443802 -0.000047158 21 1 0.000227264 0.000302565 0.000126460 22 6 -0.000038478 0.000014223 -0.000240090 23 1 0.000233731 -0.000161999 0.000038424 24 1 0.000021768 0.000099107 0.000016222 25 16 -0.000506652 0.000234775 0.000262397 26 6 -0.000331198 0.001412462 0.001467697 27 8 0.000245093 -0.000915503 -0.000565756 28 7 -0.000179177 0.001642512 0.001932917 29 1 0.000251414 -0.000486727 -0.000706436 30 6 0.000006184 -0.000019156 0.000536450 31 1 0.000071432 0.000203988 -0.000191823 32 6 -0.000134487 -0.000079596 -0.000054290 33 1 0.000015788 -0.000027789 0.000037726 34 1 -0.000048040 -0.000013455 -0.000103317 35 16 0.000230928 0.000051274 0.000430670 36 6 -0.000047986 -0.000080899 -0.000206382 37 8 -0.000337780 -0.000316839 0.000348446 38 7 -0.000551868 -0.000001404 -0.000154505 39 1 0.000196597 0.000097684 -0.000108163 40 6 0.000345553 0.000183133 0.000253607 41 1 0.000000059 -0.000033389 -0.000058605 42 6 0.000042366 0.000063585 -0.000089054 43 1 0.000012568 -0.000033993 0.000060845 44 1 -0.000079883 0.000054037 -0.000050501 45 6 -0.000114583 0.000050851 0.000045076 46 7 -0.000016175 -0.000061100 0.000221321 47 1 0.000036212 0.000024364 -0.000051698 48 6 0.000100700 0.000148982 -0.000127375 49 1 -0.000023430 0.000014605 0.000006400 50 7 0.000005438 -0.000111119 0.000176037 51 6 0.000086329 0.000030762 0.000053270 52 1 -0.000030483 0.000002607 -0.000046305 53 6 0.000406272 -0.000317063 -0.001100733 54 8 -0.000493142 0.000069923 0.000134184 55 26 -0.000443460 0.000424317 -0.000266982 56 6 0.000386599 -0.000402126 -0.000247775 57 6 0.000045517 0.000145301 -0.000227630 58 6 -0.000050458 -0.000052454 0.000177047 59 6 -0.000027828 -0.000053774 0.000080757 60 7 0.000925073 -0.000208268 0.000822792 61 6 0.000218547 0.000574610 0.000603384 62 6 0.000729058 0.000343156 -0.000784498 63 6 0.000679576 -0.002678484 0.000950678 64 6 -0.000962193 0.000872436 -0.000573736 65 6 -0.000342777 0.001121656 -0.000127386 66 6 -0.000254876 -0.000031800 0.000040114 67 6 -0.000160873 0.000070838 -0.000330356 68 6 0.002845341 0.000565946 -0.002406675 69 8 -0.000993622 -0.000505676 0.001120639 70 8 -0.002385211 0.000500111 0.000356108 71 7 -0.000050189 -0.000385663 0.000070165 72 6 -0.000023275 0.000079556 -0.000070412 73 6 -0.000037047 0.000130113 0.000116111 74 6 -0.000093550 0.000052170 -0.000014640 75 6 0.000466329 0.000259818 -0.000086781 76 6 0.000112320 0.000012332 0.000029086 77 6 0.000201575 -0.000297735 -0.000092517 78 6 0.000008949 0.000150967 -0.000123415 79 7 0.000362638 0.000018610 -0.000057863 80 6 -0.000159803 -0.000211062 -0.000341694 81 6 -0.000146656 0.000071817 0.000145127 82 6 0.000211273 0.000147593 -0.000010345 83 6 -0.000147844 -0.000009883 -0.000115094 84 6 -0.000141862 0.000002967 0.000159911 85 6 -0.000296395 -0.000088544 0.000060644 86 6 0.000041907 -0.000048568 -0.000023256 87 7 -0.000008204 -0.000077854 -0.000136045 88 6 0.000207282 0.000159596 -0.000050634 89 6 -0.000164031 -0.000025633 0.000021553 90 6 0.000129610 0.000010152 0.000185970 91 6 -0.000639123 -0.000125084 0.000194738 92 6 -0.000050447 -0.000044138 -0.000006270 93 6 0.000173729 -0.000063881 0.000082182 94 6 -0.000048838 -0.000098247 -0.000023025 95 6 -0.000991179 0.000972267 -0.000857741 96 8 0.000446636 -0.000428785 0.000356937 97 8 0.000440281 0.000260840 -0.000063549 98 1 -0.000000338 -0.000013518 -0.000019174 99 1 0.000005407 -0.000008928 -0.000003602 100 1 0.000014529 0.000005384 -0.000019579 101 1 0.000035107 0.000093926 -0.000115637 102 1 0.000090381 0.000023063 -0.000076593 103 1 -0.000027284 -0.000081214 0.000059019 104 1 0.000022817 -0.000018134 -0.000005489 105 1 0.000017819 -0.000011593 0.000029982 106 1 -0.000021350 -0.000018614 0.000017144 107 1 0.000590914 0.000009411 -0.000218636 108 1 -0.000098589 0.000297030 -0.000181324 109 1 -0.000598947 -0.000496004 0.000397890 110 1 -0.000021222 0.000225002 0.000262202 111 1 -0.000007720 -0.000235297 -0.000129665 112 1 0.000004522 0.000027270 -0.000042206 113 1 -0.000017858 0.000006241 -0.000012910 114 1 0.000052814 -0.000026113 -0.000029517 115 1 -0.000002786 -0.000016355 -0.000014178 116 1 -0.000068584 -0.000022923 -0.000031331 117 1 0.000032768 -0.000035736 0.000066111 118 1 -0.000208136 0.000100582 0.000297207 119 1 -0.000148939 -0.000250255 -0.000078900 120 1 0.000055196 -0.000080612 0.000088576 121 1 0.000150260 -0.000119575 -0.000011965 122 1 0.000057127 0.000066860 -0.000260622 123 1 -0.000143456 -0.000068130 -0.000031793 124 1 0.000070461 0.000017765 0.000010702 125 1 0.000012531 -0.000049751 0.000000296 126 1 0.000002509 -0.000042433 0.000211331 127 1 -0.000259191 0.000070144 0.000074825 128 1 0.000037227 -0.000004999 0.000043153 129 1 0.000088759 0.000095548 -0.000072605 130 6 0.001722850 0.000376316 0.000979536 131 8 -0.000410795 -0.000437249 -0.000207908 132 6 0.000339424 -0.000191351 -0.000266056 133 1 -0.000249865 -0.000569336 -0.000195147 134 1 -0.000718630 -0.000114409 0.000122942 135 1 -0.000265868 0.000922025 0.000034681 136 7 -0.000334753 -0.002175446 0.001516474 137 1 0.002630574 -0.002366925 -0.002181433 138 1 -0.000193357 0.000034317 -0.000190309 139 6 -0.004782424 -0.000186660 0.000696860 140 8 0.002062502 0.000219757 -0.000093004 141 6 0.000625235 0.000567656 0.000405899 142 1 0.000219835 0.000094373 -0.000186442 143 1 0.000248405 -0.000085695 -0.000102333 144 1 0.000209541 -0.000324236 -0.000074172 145 7 0.000459362 -0.000112673 0.000417861 146 1 -0.000252449 -0.000129064 -0.000121149 147 1 0.000020782 -0.000317944 -0.000189306 148 6 0.000888234 -0.004073594 -0.004624984 149 8 -0.000572483 0.001932066 0.001289926 150 6 -0.003038027 -0.001749315 0.000564726 151 1 0.001415667 0.000395143 -0.000206509 152 1 0.000859443 0.001065119 0.000080258 153 1 0.000335636 0.001176138 0.000283923 154 7 0.000415024 0.000075395 -0.000006382 155 1 -0.000128974 0.000083322 0.000167642 156 1 0.000011615 0.000097393 0.000094967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005218287 RMS 0.000715606 Leave Link 716 at Tue Apr 1 20:40:29 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005512166 RMS 0.000893617 Search for a local minimum. Step number 66 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89362D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 DE= -4.50D-05 DEPred=-5.10D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 7.8034D-01 6.9073D-01 Trust test= 8.83D-01 RLast= 2.30D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 ITU= 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 ITU= 0 -1 1 -1 -1 0 Eigenvalues --- 0.00042 0.00096 0.00115 0.00141 0.00231 Eigenvalues --- 0.00259 0.00262 0.00268 0.00319 0.00339 Eigenvalues --- 0.00366 0.00369 0.00428 0.00465 0.00501 Eigenvalues --- 0.00511 0.00545 0.00572 0.00599 0.00653 Eigenvalues --- 0.00702 0.00741 0.00778 0.00783 0.00791 Eigenvalues --- 0.00844 0.00872 0.00974 0.01028 0.01089 Eigenvalues --- 0.01111 0.01196 0.01241 0.01243 0.01292 Eigenvalues --- 0.01330 0.01378 0.01392 0.01408 0.01421 Eigenvalues --- 0.01431 0.01454 0.01476 0.01498 0.01536 Eigenvalues --- 0.01553 0.01576 0.01603 0.01610 0.01624 Eigenvalues --- 0.01645 0.01677 0.01691 0.01764 0.01830 Eigenvalues --- 0.01845 0.01877 0.01921 0.01932 0.01960 Eigenvalues --- 0.01969 0.01998 0.02018 0.02022 0.02042 Eigenvalues --- 0.02059 0.02073 0.02105 0.02114 0.02133 Eigenvalues --- 0.02141 0.02152 0.02178 0.02205 0.02226 Eigenvalues --- 0.02259 0.02298 0.02318 0.02374 0.02423 Eigenvalues --- 0.02495 0.02573 0.02646 0.02759 0.02870 Eigenvalues --- 0.02943 0.03060 0.03065 0.03327 0.03420 Eigenvalues --- 0.03535 0.03632 0.03672 0.03762 0.03834 Eigenvalues --- 0.03991 0.04198 0.04315 0.04361 0.04425 Eigenvalues --- 0.04576 0.04655 0.04731 0.04741 0.04771 Eigenvalues --- 0.04870 0.04982 0.05012 0.05055 0.05085 Eigenvalues --- 0.05146 0.05168 0.05243 0.05344 0.05350 Eigenvalues --- 0.05383 0.05409 0.05442 0.05658 0.05670 Eigenvalues --- 0.05676 0.05682 0.05711 0.05811 0.05868 Eigenvalues --- 0.05961 0.06035 0.06183 0.06240 0.06458 Eigenvalues --- 0.06570 0.06650 0.06735 0.06835 0.06892 Eigenvalues --- 0.06977 0.06992 0.07018 0.07032 0.07069 Eigenvalues --- 0.07072 0.07132 0.07173 0.07180 0.07194 Eigenvalues --- 0.07248 0.07317 0.07437 0.07465 0.07509 Eigenvalues --- 0.07525 0.07771 0.07979 0.08094 0.08344 Eigenvalues --- 0.08937 0.09028 0.09149 0.09284 0.09634 Eigenvalues --- 0.09784 0.09832 0.09868 0.09998 0.10262 Eigenvalues --- 0.10363 0.10933 0.11245 0.11615 0.11695 Eigenvalues --- 0.11953 0.12271 0.12730 0.13046 0.13253 Eigenvalues --- 0.13308 0.13377 0.13516 0.13622 0.13635 Eigenvalues --- 0.14066 0.14259 0.14272 0.14583 0.15195 Eigenvalues --- 0.15309 0.15470 0.15651 0.15781 0.15825 Eigenvalues --- 0.15867 0.15888 0.15923 0.15956 0.15973 Eigenvalues --- 0.15981 0.15986 0.15993 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16010 0.16012 0.16021 0.16030 0.16039 Eigenvalues --- 0.16048 0.16057 0.16077 0.16093 0.16128 Eigenvalues --- 0.16151 0.16219 0.16267 0.16375 0.16417 Eigenvalues --- 0.16700 0.17069 0.17386 0.17460 0.17812 Eigenvalues --- 0.17890 0.18150 0.18330 0.18661 0.18923 Eigenvalues --- 0.19044 0.19310 0.19440 0.19632 0.19957 Eigenvalues --- 0.20136 0.20468 0.20606 0.20883 0.21197 Eigenvalues --- 0.21723 0.21965 0.22256 0.22548 0.22685 Eigenvalues --- 0.22786 0.22881 0.22938 0.22994 0.23211 Eigenvalues --- 0.23497 0.23560 0.23632 0.23649 0.23746 Eigenvalues --- 0.23787 0.23831 0.24019 0.24233 0.24324 Eigenvalues --- 0.24373 0.24422 0.24571 0.24683 0.24756 Eigenvalues --- 0.24784 0.24844 0.24882 0.24897 0.24926 Eigenvalues --- 0.24934 0.24958 0.24970 0.24981 0.24987 Eigenvalues --- 0.24997 0.25021 0.25024 0.25087 0.25240 Eigenvalues --- 0.25379 0.25443 0.25654 0.26027 0.26337 Eigenvalues --- 0.26528 0.26959 0.27021 0.27409 0.27555 Eigenvalues --- 0.27868 0.28183 0.28302 0.28466 0.28527 Eigenvalues --- 0.28631 0.28677 0.28724 0.29093 0.29502 Eigenvalues --- 0.29605 0.30074 0.30520 0.30548 0.30680 Eigenvalues --- 0.30991 0.31438 0.31596 0.31759 0.31921 Eigenvalues --- 0.32119 0.32365 0.32442 0.32468 0.32517 Eigenvalues --- 0.32804 0.32845 0.33280 0.33711 0.33771 Eigenvalues --- 0.33865 0.33878 0.33893 0.33919 0.33933 Eigenvalues --- 0.33949 0.33960 0.33975 0.33987 0.33989 Eigenvalues --- 0.34013 0.34027 0.34051 0.34128 0.34144 Eigenvalues --- 0.34173 0.34177 0.34198 0.34216 0.34228 Eigenvalues --- 0.34240 0.34256 0.34269 0.34281 0.34319 Eigenvalues --- 0.34335 0.34344 0.34348 0.34359 0.34365 Eigenvalues --- 0.34376 0.34378 0.34412 0.34419 0.34425 Eigenvalues --- 0.34429 0.34434 0.34450 0.34453 0.34466 Eigenvalues --- 0.34506 0.34522 0.34525 0.34551 0.34569 Eigenvalues --- 0.34607 0.34610 0.34646 0.34673 0.34732 Eigenvalues --- 0.34738 0.34837 0.34852 0.34957 0.35032 Eigenvalues --- 0.35175 0.35420 0.35585 0.35601 0.35651 Eigenvalues --- 0.35779 0.36142 0.36288 0.36363 0.36970 Eigenvalues --- 0.37438 0.37639 0.38043 0.38098 0.38751 Eigenvalues --- 0.39219 0.39659 0.40007 0.40960 0.41281 Eigenvalues --- 0.41779 0.42004 0.42232 0.43266 0.43901 Eigenvalues --- 0.44369 0.44699 0.45033 0.45219 0.45367 Eigenvalues --- 0.45468 0.45776 0.45943 0.45999 0.46069 Eigenvalues --- 0.46202 0.46593 0.47121 0.47740 0.48366 Eigenvalues --- 0.48514 0.48598 0.48749 0.49004 0.49069 Eigenvalues --- 0.49471 0.50225 0.50713 0.51310 0.51425 Eigenvalues --- 0.52119 0.52620 0.52663 0.53038 0.54287 Eigenvalues --- 0.55394 0.57700 0.58550 0.64834 0.73048 Eigenvalues --- 0.74670 0.76289 0.82582 0.83391 0.85191 Eigenvalues --- 0.88269 0.89789 0.90938 0.91153 0.91668 Eigenvalues --- 0.92281 0.93131 1.10886 1.47718 3.21378 Eigenvalues --- 12.61012 27.72105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 RFO step: Lambda=-1.07665983D-04. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -4.50D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3972386646D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 5.51D-05 Info= 0 Equed=N FErr= 9.79D-13 BErr= 9.78D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.93522 0.48199 0.42659 -0.51167 -0.33056 RFO-DIIS coefs: -0.00156 Iteration 1 RMS(Cart)= 0.00824407 RMS(Int)= 0.00007003 Iteration 2 RMS(Cart)= 0.00005020 RMS(Int)= 0.00006498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006498 ITry= 1 IFail=0 DXMaxC= 5.47D-02 DCOld= 1.00D+10 DXMaxT= 6.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98224 -0.00276 0.00005 -0.00049 -0.00044 1.98180 R2 2.73870 0.00158 -0.00005 0.00012 0.00006 2.73877 R3 2.58628 0.00026 0.00082 -0.00017 0.00065 2.58692 R4 2.06586 -0.00009 0.00010 -0.00017 -0.00007 2.06579 R5 2.91714 0.00126 0.00004 0.00063 0.00067 2.91781 R6 2.91997 0.00036 -0.00051 0.00047 -0.00004 2.91993 R7 2.07566 -0.00038 0.00013 -0.00020 -0.00007 2.07559 R8 2.07180 0.00009 -0.00023 0.00006 -0.00017 2.07162 R9 2.88934 -0.00105 0.00011 -0.00014 -0.00004 2.88930 R10 2.06112 0.00007 -0.00010 0.00004 -0.00005 2.06107 R11 2.06532 -0.00037 0.00002 -0.00011 -0.00009 2.06523 R12 3.48479 -0.00072 0.00055 -0.00037 0.00018 3.48497 R13 3.44900 -0.00001 -0.00005 0.00002 -0.00003 3.44898 R14 4.74901 -0.00016 -0.00109 0.00028 -0.00081 4.74819 R15 2.06572 0.00006 -0.00008 0.00006 -0.00002 2.06570 R16 2.06349 0.00004 0.00002 -0.00001 0.00001 2.06350 R17 2.06659 -0.00005 0.00001 -0.00001 0.00000 2.06659 R18 2.32296 -0.00004 0.00039 0.00001 0.00040 2.32336 R19 2.56944 0.00439 -0.00088 0.00053 -0.00035 2.56910 R20 1.92146 -0.00022 0.00026 -0.00006 0.00021 1.92167 R21 2.76299 -0.00017 -0.00000 -0.00001 -0.00001 2.76297 R22 2.59699 0.00079 -0.00007 -0.00007 -0.00013 2.59685 R23 2.06920 -0.00016 0.00007 -0.00001 0.00006 2.06926 R24 2.91875 0.00067 0.00010 -0.00010 -0.00001 2.91875 R25 2.90670 0.00085 0.00002 -0.00015 -0.00012 2.90657 R26 2.06838 0.00020 -0.00016 0.00008 -0.00008 2.06830 R27 2.06759 -0.00008 -0.00005 0.00004 -0.00001 2.06758 R28 3.46154 0.00125 0.00024 -0.00044 -0.00020 3.46134 R29 3.59488 -0.00053 0.00116 -0.00022 0.00094 3.59582 R30 2.33141 -0.00012 -0.00022 -0.00003 -0.00026 2.33115 R31 2.55030 0.00003 0.00037 -0.00004 0.00033 2.55063 R32 1.91515 -0.00012 0.00025 0.00009 0.00034 1.91548 R33 2.74962 0.00071 0.00044 0.00024 0.00067 2.75030 R34 2.58826 -0.00083 0.00034 0.00004 0.00038 2.58864 R35 2.07149 -0.00010 0.00028 -0.00004 0.00023 2.07172 R36 2.90592 0.00019 0.00011 0.00010 0.00021 2.90613 R37 2.91194 -0.00028 -0.00033 0.00013 -0.00020 2.91174 R38 2.06679 -0.00003 -0.00013 -0.00001 -0.00014 2.06665 R39 2.06661 -0.00007 0.00002 -0.00002 -0.00001 2.06661 R40 3.48053 -0.00001 0.00034 -0.00001 0.00034 3.48087 R41 3.57354 -0.00007 0.00006 0.00010 0.00016 3.57369 R42 2.33464 0.00009 -0.00011 0.00000 -0.00010 2.33453 R43 2.56306 0.00009 -0.00010 0.00014 0.00005 2.56311 R44 1.93249 -0.00001 0.00010 -0.00009 0.00001 1.93251 R45 2.75731 0.00020 -0.00004 0.00024 0.00019 2.75750 R46 2.06771 -0.00002 0.00000 0.00000 0.00000 2.06771 R47 2.91210 -0.00075 0.00002 -0.00007 -0.00005 2.91205 R48 2.92076 0.00019 0.00027 -0.00013 0.00014 2.92090 R49 2.06263 -0.00007 0.00014 -0.00011 0.00003 2.06266 R50 2.07615 -0.00007 0.00003 -0.00001 0.00001 2.07616 R51 2.82800 -0.00030 0.00015 -0.00008 0.00006 2.82806 R52 2.62397 0.00014 0.00005 -0.00006 -0.00001 2.62396 R53 2.59483 -0.00065 0.00004 0.00001 0.00004 2.59487 R54 1.90669 0.00001 -0.00001 0.00001 0.00000 1.90670 R55 2.57196 0.00045 0.00003 -0.00001 0.00002 2.57198 R56 2.04003 -0.00001 0.00000 -0.00000 -0.00000 2.04003 R57 2.49415 0.00017 -0.00002 0.00001 -0.00001 2.49415 R58 2.60641 -0.00060 0.00002 -0.00001 0.00000 2.60641 R59 3.84933 -0.00013 0.00025 0.00008 0.00033 3.84967 R60 2.03869 0.00003 -0.00005 0.00002 -0.00004 2.03865 R61 2.33258 -0.00014 0.00005 -0.00008 -0.00003 2.33255 R62 2.56807 0.00041 -0.00012 0.00012 0.00000 2.56807 R63 3.82104 -0.00025 0.00008 -0.00002 0.00006 3.82109 R64 3.86215 -0.00012 0.00006 0.00032 0.00037 3.86252 R65 3.85008 0.00002 0.00013 -0.00010 0.00003 3.85011 R66 3.80795 -0.00058 -0.00045 0.00005 -0.00040 3.80755 R67 2.63933 0.00031 0.00032 -0.00021 0.00011 2.63945 R68 2.63329 0.00114 -0.00016 0.00011 -0.00004 2.63325 R69 2.06183 -0.00012 0.00007 -0.00015 -0.00008 2.06175 R70 2.62166 0.00041 0.00009 -0.00003 0.00006 2.62173 R71 2.64560 -0.00046 0.00000 -0.00002 -0.00002 2.64558 R72 2.05034 -0.00019 0.00009 -0.00003 0.00006 2.05040 R73 2.64095 -0.00122 0.00004 0.00012 0.00016 2.64112 R74 2.63603 -0.00191 -0.00006 0.00001 -0.00004 2.63599 R75 2.05103 -0.00005 0.00004 -0.00001 0.00003 2.05106 R76 2.64308 0.00049 -0.00015 0.00007 -0.00008 2.64301 R77 2.62458 0.00052 0.00015 -0.00009 0.00007 2.62464 R78 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R79 2.59076 -0.00051 -0.00001 0.00006 0.00005 2.59081 R80 2.59702 0.00086 0.00004 -0.00012 -0.00008 2.59694 R81 2.76621 0.00183 -0.00054 0.00025 -0.00029 2.76592 R82 2.58858 -0.00133 0.00058 -0.00032 0.00027 2.58885 R83 2.84353 -0.00069 0.00021 0.00002 0.00023 2.84376 R84 2.75669 -0.00014 -0.00062 0.00036 -0.00026 2.75643 R85 2.83889 -0.00025 0.00025 -0.00018 0.00007 2.83896 R86 2.07177 -0.00020 0.00036 -0.00027 0.00008 2.07185 R87 2.07244 0.00034 -0.00011 0.00006 -0.00005 2.07239 R88 2.08287 -0.00069 0.00032 -0.00019 0.00013 2.08300 R89 2.92472 0.00061 -0.00030 0.00022 -0.00008 2.92463 R90 2.06789 0.00021 -0.00018 0.00009 -0.00009 2.06780 R91 2.07270 -0.00009 0.00012 -0.00004 0.00008 2.07278 R92 2.93388 0.00105 0.00017 -0.00014 0.00002 2.93390 R93 2.07569 -0.00004 0.00007 -0.00006 0.00001 2.07570 R94 2.06802 -0.00010 0.00002 0.00002 0.00003 2.06806 R95 2.36405 -0.00139 0.00016 -0.00013 0.00003 2.36408 R96 2.41968 0.00243 -0.00020 0.00001 -0.00019 2.41948 R97 2.59082 -0.00048 0.00014 0.00002 0.00016 2.59098 R98 2.58924 -0.00081 -0.00018 -0.00004 -0.00022 2.58901 R99 2.73258 0.00123 0.00001 -0.00001 -0.00000 2.73258 R100 2.61008 0.00028 0.00009 -0.00001 0.00008 2.61016 R101 2.83959 -0.00004 0.00002 0.00002 0.00004 2.83962 R102 2.75535 -0.00226 -0.00011 0.00010 -0.00001 2.75534 R103 2.82673 -0.00061 -0.00019 0.00007 -0.00012 2.82661 R104 2.07018 0.00003 -0.00001 -0.00005 -0.00006 2.07011 R105 2.07839 -0.00002 -0.00000 0.00001 0.00001 2.07840 R106 2.06782 -0.00003 0.00005 0.00002 0.00007 2.06790 R107 2.90077 0.00010 -0.00014 0.00001 -0.00013 2.90065 R108 2.06422 -0.00003 -0.00002 -0.00001 -0.00003 2.06419 R109 2.06602 0.00002 -0.00004 -0.00000 -0.00004 2.06598 R110 2.06981 0.00006 -0.00001 -0.00000 -0.00001 2.06981 R111 2.07291 -0.00006 0.00002 -0.00001 0.00001 2.07292 R112 2.59702 -0.00073 -0.00011 0.00008 -0.00003 2.59699 R113 2.58067 0.00048 -0.00010 -0.00004 -0.00014 2.58053 R114 2.73643 -0.00094 -0.00001 0.00011 0.00010 2.73654 R115 2.60422 -0.00089 -0.00013 -0.00002 -0.00015 2.60408 R116 2.83907 0.00004 0.00004 -0.00005 -0.00000 2.83906 R117 2.75823 0.00081 0.00022 -0.00000 0.00022 2.75845 R118 2.83091 -0.00061 -0.00017 0.00003 -0.00014 2.83077 R119 2.07497 0.00013 0.00004 0.00005 0.00009 2.07506 R120 2.07827 -0.00004 -0.00007 -0.00004 -0.00010 2.07816 R121 2.06543 0.00001 -0.00010 -0.00003 -0.00013 2.06530 R122 2.90304 -0.00011 0.00008 -0.00007 0.00001 2.90305 R123 2.06251 0.00003 -0.00005 0.00001 -0.00003 2.06248 R124 2.06604 0.00004 -0.00008 0.00002 -0.00006 2.06599 R125 2.07010 0.00001 -0.00001 0.00000 -0.00001 2.07010 R126 2.07278 -0.00004 0.00003 -0.00002 0.00002 2.07280 R127 2.58780 0.00017 -0.00016 0.00016 -0.00000 2.58780 R128 2.59008 0.00004 0.00027 -0.00021 0.00007 2.59015 R129 2.75612 0.00047 -0.00006 -0.00004 -0.00010 2.75602 R130 2.58449 0.00031 -0.00012 0.00008 -0.00004 2.58445 R131 2.83470 -0.00005 -0.00002 0.00003 0.00001 2.83471 R132 2.77322 -0.00051 0.00009 -0.00001 0.00008 2.77330 R133 2.83691 -0.00043 -0.00028 0.00010 -0.00018 2.83673 R134 2.07817 -0.00002 0.00001 -0.00001 -0.00000 2.07816 R135 2.07717 -0.00001 0.00003 -0.00001 0.00002 2.07719 R136 2.06752 -0.00001 0.00004 -0.00002 0.00001 2.06753 R137 2.93171 -0.00034 0.00015 -0.00007 0.00008 2.93179 R138 2.07545 0.00003 0.00005 0.00003 0.00008 2.07553 R139 2.07527 0.00000 0.00000 -0.00004 -0.00004 2.07523 R140 2.97587 -0.00020 0.00018 0.00005 0.00024 2.97611 R141 2.07432 0.00011 -0.00031 0.00010 -0.00020 2.07412 R142 2.07263 -0.00003 0.00012 -0.00008 0.00004 2.07267 R143 2.36524 0.00001 0.00009 0.00003 0.00012 2.36537 R144 2.39153 0.00047 -0.00017 -0.00017 -0.00034 2.39119 R145 2.33164 0.00007 -0.00012 -0.00002 -0.00013 2.33151 R146 2.87484 -0.00055 -0.00005 -0.00009 -0.00013 2.87470 R147 2.06671 0.00043 -0.00019 -0.00007 -0.00027 2.06645 R148 2.07004 -0.00029 0.00001 0.00010 0.00011 2.07016 R149 2.07800 -0.00007 0.00020 0.00001 0.00021 2.07821 R150 1.91245 0.00359 0.00041 0.00038 0.00079 1.91324 R151 1.90507 0.00025 0.00021 -0.00007 0.00013 1.90521 R152 2.31382 -0.00029 0.00013 -0.00002 0.00011 2.31393 R153 2.87782 0.00007 0.00012 -0.00009 0.00003 2.87785 R154 2.06582 0.00011 0.00010 -0.00004 0.00006 2.06588 R155 2.06766 0.00019 -0.00004 0.00000 -0.00004 2.06762 R156 2.07205 -0.00028 -0.00003 0.00002 -0.00001 2.07204 R157 1.93336 -0.00024 -0.00021 0.00008 -0.00014 1.93322 R158 1.90725 -0.00001 -0.00002 -0.00001 -0.00002 1.90723 R159 2.32330 -0.00015 -0.00013 0.00003 -0.00010 2.32320 R160 2.87061 0.00051 0.00020 -0.00002 0.00018 2.87080 R161 2.07154 -0.00043 -0.00014 0.00025 0.00011 2.07165 R162 2.07477 -0.00020 0.00003 -0.00000 0.00003 2.07480 R163 2.05837 0.00102 -0.00009 -0.00007 -0.00017 2.05821 R164 1.92873 0.00016 0.00001 -0.00005 -0.00004 1.92869 R165 1.91455 0.00010 -0.00002 0.00004 0.00002 1.91457 A1 2.04732 0.00101 -0.00185 -0.00052 -0.00261 2.04471 A2 2.07849 -0.00108 -0.00109 0.00067 -0.00067 2.07782 A3 2.09437 0.00003 0.00065 0.00021 0.00062 2.09500 A4 1.91901 -0.00175 0.00055 -0.00093 -0.00037 1.91864 A5 1.92219 0.00319 0.00000 0.00062 0.00062 1.92281 A6 1.96788 -0.00080 0.00013 0.00044 0.00057 1.96845 A7 1.94793 -0.00070 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0.00196 3.13103 D403 3.12285 -0.00012 0.00020 0.00029 0.00049 3.12334 D404 -0.02165 -0.00010 0.00109 0.00039 0.00148 -0.02017 D405 -1.00449 0.00002 0.00046 -0.00025 0.00021 -1.00428 D406 1.08993 0.00004 0.00057 -0.00032 0.00025 1.09018 D407 -3.10518 0.00004 0.00056 -0.00024 0.00032 -3.10485 D408 2.14771 -0.00003 0.00098 -0.00022 0.00076 2.14847 D409 -2.04105 -0.00002 0.00109 -0.00028 0.00080 -2.04025 D410 0.04702 -0.00002 0.00108 -0.00020 0.00088 0.04790 D411 -3.09360 0.00048 -0.00044 -0.00055 -0.00099 -3.09460 D412 0.01767 0.00027 -0.00060 -0.00034 -0.00094 0.01673 D413 0.05076 0.00047 -0.00129 -0.00065 -0.00194 0.04882 D414 -3.12115 0.00025 -0.00145 -0.00043 -0.00189 -3.12303 D415 1.90187 0.00049 -0.00008 -0.00013 -0.00021 1.90166 D416 -2.31268 -0.00000 -0.00038 0.00031 -0.00007 -2.31276 D417 -0.26756 0.00004 -0.00008 0.00036 0.00028 -0.26727 D418 -1.24316 0.00051 0.00097 -0.00001 0.00095 -1.24220 D419 0.82547 0.00001 0.00067 0.00043 0.00110 0.82657 D420 2.87060 0.00006 0.00097 0.00048 0.00145 2.87205 D421 1.92582 -0.00072 0.00763 -0.00218 0.00545 1.93128 D422 -2.24459 -0.00052 0.00984 -0.00341 0.00643 -2.23816 D423 -0.20874 -0.00029 0.01007 -0.00330 0.00677 -0.20197 D424 -0.18798 -0.00029 0.00788 -0.00262 0.00525 -0.18272 D425 1.92480 -0.00009 0.01009 -0.00386 0.00623 1.93103 D426 -2.32254 0.00015 0.01032 -0.00375 0.00657 -2.31597 D427 -2.20779 -0.00020 0.00778 -0.00268 0.00510 -2.20269 D428 -0.09502 -0.00000 0.00999 -0.00391 0.00607 -0.08894 D429 1.94083 0.00023 0.01022 -0.00380 0.00641 1.94725 D430 3.11032 -0.00064 -0.00560 0.00263 -0.00297 3.10735 D431 -0.04356 -0.00013 -0.00785 0.00262 -0.00524 -0.04880 D432 0.96513 -0.00028 -0.00829 0.00397 -0.00431 0.96081 D433 -2.18876 0.00023 -0.01054 0.00396 -0.00658 -2.19534 D434 -1.00732 -0.00055 -0.00769 0.00372 -0.00397 -1.01129 D435 2.12198 -0.00004 -0.00994 0.00370 -0.00624 2.11574 D436 -2.67025 0.00024 -0.00771 -0.00465 -0.01236 -2.68260 D437 -0.55481 -0.00000 -0.00698 -0.00469 -0.01166 -0.56647 D438 1.53112 0.00005 -0.00704 -0.00564 -0.01268 1.51844 D439 0.47347 -0.00009 -0.00723 -0.00495 -0.01218 0.46130 D440 2.58891 -0.00033 -0.00650 -0.00499 -0.01148 2.57743 D441 -1.60835 -0.00028 -0.00656 -0.00594 -0.01250 -1.62085 D442 -2.39295 0.00081 0.00145 0.00146 0.00291 -2.39004 D443 -0.25890 0.00065 0.00136 0.00165 0.00301 -0.25589 D444 1.85466 0.00052 0.00152 0.00174 0.00326 1.85792 D445 0.77170 -0.00061 0.00423 0.00113 0.00536 0.77706 D446 2.90575 -0.00077 0.00414 0.00132 0.00546 2.91121 D447 -1.26387 -0.00090 0.00430 0.00141 0.00571 -1.25817 D448 -0.93093 -0.00168 0.00534 -0.00455 0.00079 -0.93015 D449 1.14328 -0.00023 0.00501 -0.00482 0.00019 1.14347 D450 -3.03704 -0.00110 0.00490 -0.00376 0.00113 -3.03591 D451 2.15885 -0.00021 0.00165 -0.00392 -0.00226 2.15659 D452 -2.05013 0.00124 0.00133 -0.00419 -0.00285 -2.05298 D453 0.05275 0.00037 0.00121 -0.00313 -0.00191 0.05083 Item Value Threshold Converged? Maximum Force 0.005512 0.002500 NO RMS Force 0.000894 0.001667 YES Maximum Displacement 0.054714 0.010000 NO RMS Displacement 0.008257 0.006667 NO Predicted change in Energy=-3.630941D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 20:40:30 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.792102 -1.626324 2.607453 2 1 0 16.448633 -2.044220 1.904494 3 6 0 14.980095 -0.508014 2.171016 4 1 0 14.675159 0.090160 3.033695 5 6 0 15.752408 0.338965 1.136502 6 1 0 16.001898 -0.325936 0.298622 7 1 0 15.078330 1.111898 0.749239 8 6 0 17.086427 0.936821 1.584449 9 1 0 17.673688 0.185170 2.113320 10 1 0 17.660677 1.240843 0.705714 11 16 0 17.060846 2.390281 2.719244 12 6 0 16.124369 3.579966 1.700067 13 1 0 15.077743 3.275157 1.618965 14 1 0 16.185810 4.545810 2.205773 15 1 0 16.572428 3.671268 0.706665 16 6 0 13.681212 -0.952431 1.461848 17 8 0 12.649122 -0.284905 1.490050 18 7 0 21.295679 10.709225 0.067977 19 1 0 21.044693 10.651977 -0.915803 20 6 0 21.102557 9.451650 0.788362 21 1 0 20.113136 9.418395 1.256304 22 6 0 21.260944 8.271061 -0.194851 23 1 0 22.278082 8.266026 -0.598991 24 1 0 21.103013 7.326268 0.333839 25 16 0 20.128534 8.308664 -1.634026 26 6 0 22.111133 9.255978 1.933009 27 8 0 21.753693 8.685391 2.966650 28 7 0 21.504197 9.452237 6.263435 29 1 0 20.520249 9.554424 6.042414 30 6 0 21.873920 8.305856 7.080314 31 1 0 22.115069 8.622750 8.101744 32 6 0 20.739964 7.267255 7.101529 33 1 0 20.573050 6.867387 6.097409 34 1 0 21.035446 6.443504 7.757340 35 16 0 19.151775 8.002010 7.676634 36 6 0 23.160936 7.635122 6.562772 37 8 0 24.027347 7.235311 7.347407 38 7 0 23.240234 7.471287 5.218702 39 1 0 22.588861 7.959131 4.599420 40 6 0 24.455637 6.938048 4.612289 41 1 0 24.858412 6.205533 5.318288 42 6 0 24.193311 6.276629 3.245406 43 1 0 23.864970 7.043482 2.541469 44 1 0 25.159321 5.916586 2.865615 45 6 0 23.188233 5.167844 3.253374 46 7 0 23.497732 3.845233 3.541378 47 1 0 24.408442 3.479122 3.775065 48 6 0 22.358327 3.107425 3.442336 49 1 0 22.308644 2.041611 3.606572 50 7 0 21.339486 3.878673 3.111983 51 6 0 21.839997 5.158403 2.993176 52 1 0 21.200787 5.991301 2.745149 53 6 0 25.449174 8.116721 4.499490 54 8 0 25.599436 8.778221 3.468270 55 26 0 19.424831 3.229867 2.860692 56 6 0 20.335533 0.023358 3.664174 57 6 0 20.063886 2.573115 -0.428164 58 6 0 18.507618 6.442049 2.045253 59 6 0 18.851556 3.894224 6.150891 60 7 0 20.076338 1.621767 1.822339 61 6 0 20.309287 0.361493 2.309239 62 6 0 20.554351 -0.587540 1.222233 63 6 0 20.537882 0.150405 0.068126 64 6 0 20.238022 1.522691 0.461245 65 6 0 20.735209 -0.357332 -1.331948 66 6 0 20.654539 -2.079541 1.390983 67 6 0 19.270771 -2.747146 1.577285 68 6 0 18.377054 -2.790108 0.308486 69 8 0 18.935290 -2.913325 -0.804274 70 8 0 17.114163 -2.739058 0.512835 71 7 0 19.292012 4.311560 1.131511 72 6 0 19.626752 3.867303 -0.121670 73 6 0 19.445672 4.913946 -1.102849 74 6 0 18.986034 6.017677 -0.411242 75 6 0 18.906547 5.618502 0.988862 76 6 0 19.722055 4.771606 -2.573002 77 6 0 18.627178 7.372447 -0.933902 78 6 0 17.563831 7.380724 -2.040840 79 7 0 18.745628 4.845098 3.900242 80 6 0 18.448056 6.087152 3.392938 81 6 0 18.090721 7.002925 4.456283 82 6 0 18.165964 6.280944 5.627613 83 6 0 18.593170 4.936021 5.254213 84 6 0 17.779455 8.457630 4.246387 85 6 0 17.916610 6.720372 7.037811 86 6 0 16.516354 7.295278 7.300052 87 7 0 19.577245 2.172154 4.568821 88 6 0 19.317826 2.624634 5.835008 89 6 0 19.611989 1.591773 6.821755 90 6 0 20.054647 0.497950 6.130361 91 6 0 20.012065 0.880456 4.714160 92 6 0 19.430405 1.753733 8.301956 93 6 0 20.503450 -0.834091 6.657273 94 6 0 19.538973 -2.018179 6.383992 95 6 0 20.073776 -3.079418 5.350534 96 8 0 19.305985 -4.050530 5.165626 97 8 0 21.193257 -2.838222 4.812265 98 1 0 20.006057 2.602047 8.699908 99 1 0 18.378018 1.929798 8.566005 100 1 0 19.753102 0.855420 8.836684 101 1 0 18.562907 8.938496 3.645769 102 1 0 16.827598 8.606348 3.716079 103 1 0 17.720802 8.999434 5.193729 104 1 0 20.567545 4.099105 -2.754416 105 1 0 18.862029 4.353723 -3.116488 106 1 0 19.969107 5.735755 -3.027798 107 1 0 20.343205 -1.378855 -1.401685 108 1 0 20.192094 0.252993 -2.063517 109 1 0 21.796702 -0.345141 -1.628763 110 1 0 19.319598 -2.557655 7.314321 111 1 0 18.569677 -1.658095 6.018215 112 1 0 16.316925 8.183140 6.694101 113 1 0 15.768277 6.536679 7.045270 114 1 0 16.391222 7.562410 8.356520 115 1 0 17.889613 6.822283 -2.922456 116 1 0 16.653562 6.904767 -1.660649 117 1 0 17.318384 8.404276 -2.349674 118 1 0 19.438213 -3.781363 1.907231 119 1 0 18.736179 -2.267261 2.402854 120 1 0 21.451161 -1.121994 6.182648 121 1 0 20.689188 -0.732691 7.734857 122 1 0 21.127236 -2.520259 0.507992 123 1 0 21.261801 -2.327721 2.270047 124 1 0 18.683628 4.086362 7.205408 125 1 0 18.222958 7.462354 1.808634 126 1 0 20.248811 2.355159 -1.474862 127 1 0 20.635900 -0.991178 3.930338 128 1 0 18.045874 5.866133 7.704716 129 1 0 18.261118 7.997961 -0.116651 130 6 0 15.400271 -2.379795 3.681115 131 8 0 14.469610 -2.049596 4.420746 132 6 0 16.206590 -3.652924 3.888777 133 1 0 15.573375 -4.375063 4.411589 134 1 0 16.545267 -4.064932 2.931894 135 1 0 17.111419 -3.501123 4.495136 136 7 0 13.823130 -2.071034 0.702344 137 1 0 14.721892 -2.530300 0.622672 138 1 0 13.058950 -2.351089 0.107323 139 6 0 21.060104 11.909918 0.693477 140 8 0 20.931771 12.011024 1.907009 141 6 0 20.933072 13.113117 -0.231389 142 1 0 21.485971 13.951125 0.201239 143 1 0 21.292360 12.923725 -1.247350 144 1 0 19.878350 13.408665 -0.281169 145 7 0 23.379344 9.643088 1.680868 146 1 0 24.129886 9.442989 2.346609 147 1 0 23.581051 10.184378 0.853264 148 6 0 22.342307 10.528770 6.140404 149 8 0 23.500611 10.490610 6.550606 150 6 0 21.751308 11.718389 5.403265 151 1 0 21.356056 11.420475 4.425085 152 1 0 20.916842 12.145192 5.975074 153 1 0 22.526626 12.471046 5.266701 154 7 0 26.119921 8.375037 5.652811 155 1 0 25.713350 7.995242 6.508450 156 1 0 26.531066 9.298737 5.717623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336027 0.0149228 0.0133848 Leave Link 202 at Tue Apr 1 20:40:30 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18762.1151245258 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 20:40:30 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75166 LenP2D= 218522. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1305 1285 1291 1302 1305 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 20:40:34 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 20:40:34 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001621 0.002861 0.002415 Rot= 1.000000 -0.000025 -0.000043 0.000036 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98519221822 Leave Link 401 at Tue Apr 1 20:40:44 2025, MaxMem= 4026531840 cpu: 186.0 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88072239979 DIIS: error= 3.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88072239979 IErMin= 1 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 3.51D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.812 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=2.51D-03 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -5072.88133081892 Delta-E= -0.000608419134 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88133081892 IErMin= 2 ErrMin= 6.42D-05 ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-06 BMatP= 3.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.105D+01 Coeff: -0.497D-01 0.105D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.94D-06 MaxDP=8.46D-04 DE=-6.08D-04 OVMax= 1.89D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.06D+00 E= -5072.88132247489 Delta-E= 0.000008344035 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88133081892 IErMin= 2 ErrMin= 6.42D-05 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 6.99D-06 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: -0.471D-01 0.694D+00 0.353D+00 Coeff-En: 0.000D+00 0.669D+00 0.331D+00 Coeff: -0.208D-01 0.680D+00 0.341D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=6.29D-04 DE= 8.34D-06 OVMax= 2.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.08D+00 3.18D-01 E= -5072.88133895736 Delta-E= -0.000016482471 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88133895736 IErMin= 4 ErrMin= 4.57D-05 ErrMax= 4.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 6.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-01 0.314D+00 0.242D+00 0.468D+00 Coeff: -0.246D-01 0.314D+00 0.242D+00 0.468D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.58D-04 DE=-1.65D-05 OVMax= 9.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.08D+00 4.49D-01 4.44D-01 E= -5072.88134034437 Delta-E= -0.000001387012 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88134034437 IErMin= 5 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-07 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.129D+00 0.133D+00 0.379D+00 0.371D+00 Coeff: -0.113D-01 0.129D+00 0.133D+00 0.379D+00 0.371D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=1.14D-04 DE=-1.39D-06 OVMax= 3.40D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 1.08D+00 4.27D-01 5.99D-01 4.87D-01 E= -5072.88134084613 Delta-E= -0.000000501754 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88134084613 IErMin= 6 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 6.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.527D-01 0.696D-01 0.240D+00 0.320D+00 0.323D+00 Coeff: -0.520D-02 0.527D-01 0.696D-01 0.240D+00 0.320D+00 0.323D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=8.30D-05 DE=-5.02D-07 OVMax= 1.43D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.08D+00 4.26D-01 6.30D-01 5.17D-01 CP: 4.62D-01 E= -5072.88134092568 Delta-E= -0.000000079555 Rises=F Damp=F DIIS: error= 8.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88134092568 IErMin= 7 ErrMin= 8.05D-06 ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.678D-02 0.218D-01 0.103D+00 0.184D+00 0.314D+00 Coeff-Com: 0.372D+00 Coeff: -0.118D-02 0.678D-02 0.218D-01 0.103D+00 0.184D+00 0.314D+00 Coeff: 0.372D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=2.91D-05 DE=-7.96D-08 OVMax= 7.95D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.78D-08 CP: 1.00D+00 1.08D+00 4.36D-01 6.19D-01 5.70D-01 CP: 5.36D-01 4.18D-01 E= -5072.88134096173 Delta-E= -0.000000036052 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88134096173 IErMin= 8 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.690D-02-0.266D-04 0.195D-01 0.576D-01 0.146D+00 Coeff-Com: 0.255D+00 0.528D+00 Coeff: 0.300D-03-0.690D-02-0.266D-04 0.195D-01 0.576D-01 0.146D+00 Coeff: 0.255D+00 0.528D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=9.66D-06 DE=-3.61D-08 OVMax= 2.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.17D-08 CP: 1.00D+00 1.08D+00 4.35D-01 6.27D-01 5.69D-01 CP: 5.68D-01 5.22D-01 7.44D-01 E= -5072.88134096467 Delta-E= -0.000000002932 Rises=F Damp=F DIIS: error= 5.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88134096467 IErMin= 9 ErrMin= 5.24D-07 ErrMax= 5.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.462D-02-0.247D-02-0.984D-03 0.111D-01 0.450D-01 Coeff-Com: 0.981D-01 0.292D+00 0.561D+00 Coeff: 0.292D-03-0.462D-02-0.247D-02-0.984D-03 0.111D-01 0.450D-01 Coeff: 0.981D-01 0.292D+00 0.561D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=5.90D-06 DE=-2.93D-09 OVMax= 1.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 1.08D+00 4.35D-01 6.26D-01 5.74D-01 CP: 5.77D-01 5.42D-01 8.96D-01 1.05D+00 E= -5072.88134096654 Delta-E= -0.000000001874 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88134096654 IErMin=10 ErrMin= 4.01D-07 ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-04-0.105D-02-0.142D-02-0.516D-02-0.744D-02-0.896D-02 Coeff-Com: -0.371D-02 0.420D-01 0.318D+00 0.668D+00 Coeff: 0.987D-04-0.105D-02-0.142D-02-0.516D-02-0.744D-02-0.896D-02 Coeff: -0.371D-02 0.420D-01 0.318D+00 0.668D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=6.08D-06 DE=-1.87D-09 OVMax= 1.51D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.08D+00 4.35D-01 6.27D-01 5.75D-01 CP: 5.86D-01 5.62D-01 9.99D-01 1.38D+00 1.08D+00 E= -5072.88134096715 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88134096715 IErMin=11 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 8.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-04 0.167D-02 0.189D-03-0.367D-02-0.120D-01-0.315D-01 Coeff-Com: -0.553D-01-0.123D+00-0.343D-01 0.557D+00 0.701D+00 Coeff: -0.766D-04 0.167D-02 0.189D-03-0.367D-02-0.120D-01-0.315D-01 Coeff: -0.553D-01-0.123D+00-0.343D-01 0.557D+00 0.701D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=6.77D-06 DE=-6.11D-10 OVMax= 1.67D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.10D-09 CP: 1.00D+00 1.08D+00 4.35D-01 6.28D-01 5.77D-01 CP: 5.91D-01 5.81D-01 1.12D+00 1.70D+00 1.69D+00 CP: 8.23D-01 E= -5072.88134096762 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88134096762 IErMin=12 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 5.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.201D-02 0.870D-03-0.738D-03-0.702D-02-0.236D-01 Coeff-Com: -0.476D-01-0.129D+00-0.182D+00 0.172D+00 0.624D+00 0.591D+00 Coeff: -0.116D-03 0.201D-02 0.870D-03-0.738D-03-0.702D-02-0.236D-01 Coeff: -0.476D-01-0.129D+00-0.182D+00 0.172D+00 0.624D+00 0.591D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=4.92D-06 DE=-4.69D-10 OVMax= 1.20D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.00D-09 CP: 1.00D+00 1.08D+00 4.35D-01 6.28D-01 5.78D-01 CP: 5.95D-01 5.94D-01 1.20D+00 1.95D+00 1.97D+00 CP: 1.41D+00 7.61D-01 E= -5072.88134096730 Delta-E= 0.000000000320 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88134096762 IErMin=13 ErrMin= 6.92D-08 ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-04 0.875D-03 0.572D-03 0.852D-03-0.778D-03-0.571D-02 Coeff-Com: -0.154D-01-0.517D-01-0.128D+00-0.858D-01 0.207D+00 0.457D+00 Coeff-Com: 0.621D+00 Coeff: -0.580D-04 0.875D-03 0.572D-03 0.852D-03-0.778D-03-0.571D-02 Coeff: -0.154D-01-0.517D-01-0.128D+00-0.858D-01 0.207D+00 0.457D+00 Coeff: 0.621D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.57D-09 MaxDP=2.77D-06 DE= 3.20D-10 OVMax= 6.55D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.81D-09 CP: 1.00D+00 1.08D+00 4.35D-01 6.28D-01 5.78D-01 CP: 5.98D-01 6.01D-01 1.24D+00 2.09D+00 2.20D+00 CP: 1.51D+00 1.11D+00 8.19D-01 E= -5072.88134096914 Delta-E= -0.000000001841 Rises=F Damp=F DIIS: error= 4.66D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88134096914 IErMin=14 ErrMin= 4.66D-08 ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 9.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-05 0.288D-04 0.139D-03 0.770D-03 0.142D-02 0.275D-02 Coeff-Com: 0.285D-02 0.113D-02-0.362D-01-0.109D+00-0.411D-01 0.146D+00 Coeff-Com: 0.443D+00 0.588D+00 Coeff: -0.748D-05 0.288D-04 0.139D-03 0.770D-03 0.142D-02 0.275D-02 Coeff: 0.285D-02 0.113D-02-0.362D-01-0.109D+00-0.411D-01 0.146D+00 Coeff: 0.443D+00 0.588D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=1.09D-06 DE=-1.84D-09 OVMax= 2.37D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.34D-09 CP: 1.00D+00 1.08D+00 4.35D-01 6.28D-01 5.79D-01 CP: 5.99D-01 6.04D-01 1.26D+00 2.14D+00 2.28D+00 CP: 1.63D+00 1.18D+00 1.05D+00 8.23D-01 E= -5072.88134096737 Delta-E= 0.000000001768 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88134096914 IErMin=15 ErrMin= 1.47D-08 ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-05-0.123D-03-0.380D-05 0.341D-03 0.101D-02 0.260D-02 Coeff-Com: 0.415D-02 0.888D-02-0.160D-02-0.532D-01-0.581D-01 0.170D-01 Coeff-Com: 0.173D+00 0.357D+00 0.549D+00 Coeff: 0.458D-05-0.123D-03-0.380D-05 0.341D-03 0.101D-02 0.260D-02 Coeff: 0.415D-02 0.888D-02-0.160D-02-0.532D-01-0.581D-01 0.170D-01 Coeff: 0.173D+00 0.357D+00 0.549D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.21D-09 MaxDP=3.18D-07 DE= 1.77D-09 OVMax= 6.67D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 7.38D-10 CP: 1.00D+00 1.08D+00 4.35D-01 6.28D-01 5.79D-01 CP: 5.99D-01 6.04D-01 1.26D+00 2.15D+00 2.30D+00 CP: 1.65D+00 1.23D+00 1.11D+00 9.86D-01 9.29D-01 E= -5072.88134096696 Delta-E= 0.000000000415 Rises=F Damp=F DIIS: error= 9.01D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88134096914 IErMin=16 ErrMin= 9.01D-09 ErrMax= 9.01D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 4.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-05-0.800D-04-0.345D-04 0.271D-04 0.276D-03 0.925D-03 Coeff-Com: 0.182D-02 0.512D-02 0.760D-02-0.680D-02-0.251D-01-0.246D-01 Coeff-Com: 0.149D-02 0.772D-01 0.336D+00 0.626D+00 Coeff: 0.444D-05-0.800D-04-0.345D-04 0.271D-04 0.276D-03 0.925D-03 Coeff: 0.182D-02 0.512D-02 0.760D-02-0.680D-02-0.251D-01-0.246D-01 Coeff: 0.149D-02 0.772D-01 0.336D+00 0.626D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.36D-10 MaxDP=1.98D-07 DE= 4.15D-10 OVMax= 4.38D-07 SCF Done: E(RB3LYP) = -5072.88134097 A.U. after 16 cycles NFock= 16 Conv=0.74D-09 -V/T= 2.0158 KE= 4.994046606639D+03 PE=-4.950767130302D+04 EE= 2.067862823088D+04 Leave Link 502 at Tue Apr 1 20:46:48 2025, MaxMem= 4026531840 cpu: 6539.3 elap: 364.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 20:46:48 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75166 LenP2D= 218522. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 20:46:49 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 20:46:49 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 20:48:08 2025, MaxMem= 4026531840 cpu: 1418.3 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.96371913D+01 1.53471524D+00-1.33906540D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002196245 -0.000456134 0.000627919 2 1 -0.002550450 -0.000353527 0.002218562 3 6 0.000053697 -0.000216903 0.000203922 4 1 -0.000076240 -0.000314124 0.000049990 5 6 0.000063285 0.000319028 0.000137516 6 1 0.000016365 0.000767515 -0.000091805 7 1 0.000008778 0.000024031 -0.000309617 8 6 0.000009055 0.000200131 -0.000518953 9 1 -0.000143855 0.000045949 0.000405136 10 1 -0.000317593 -0.000138909 0.000238850 11 16 -0.000315925 -0.000594145 -0.000174576 12 6 0.000145719 0.000061063 -0.000183050 13 1 -0.000055170 -0.000033924 0.000049294 14 1 0.000013988 0.000020893 0.000058766 15 1 -0.000025115 0.000012255 0.000049668 16 6 -0.001130948 0.005541384 -0.001775664 17 8 -0.000423186 -0.000946945 0.000595769 18 7 0.000610194 -0.000677981 -0.000487929 19 1 0.000707756 0.000353210 0.000082387 20 6 0.000136812 -0.000563234 -0.000047121 21 1 0.000257003 0.000336692 0.000147273 22 6 0.000042226 0.000076202 -0.000317012 23 1 0.000266809 -0.000179174 0.000054439 24 1 0.000021964 0.000104651 0.000008642 25 16 -0.000643230 0.000182363 0.000306782 26 6 -0.000307124 0.001833579 0.001574741 27 8 0.000274255 -0.001154369 -0.000539549 28 7 -0.000261410 0.001705827 0.002231918 29 1 0.000278179 -0.000542132 -0.000924755 30 6 -0.000060221 -0.000045479 0.000507373 31 1 0.000135402 0.000271718 -0.000264430 32 6 -0.000142089 -0.000039112 0.000024295 33 1 0.000007774 -0.000034791 0.000030398 34 1 -0.000025944 -0.000021054 -0.000118495 35 16 0.000259293 0.000034459 0.000400227 36 6 -0.000066452 -0.000050119 -0.000198651 37 8 -0.000361513 -0.000385622 0.000365055 38 7 -0.000549413 0.000012074 -0.000223879 39 1 0.000218921 0.000110583 -0.000111769 40 6 0.000352944 0.000175652 0.000274564 41 1 -0.000004151 -0.000045965 -0.000065503 42 6 0.000028561 0.000060464 -0.000107303 43 1 0.000020168 -0.000031164 0.000061948 44 1 -0.000084301 0.000059374 -0.000053411 45 6 -0.000130788 0.000049883 0.000046741 46 7 -0.000009167 -0.000066014 0.000258855 47 1 0.000039716 0.000025379 -0.000060785 48 6 0.000111775 0.000157105 -0.000141591 49 1 -0.000029151 0.000016000 0.000008369 50 7 0.000010188 -0.000114956 0.000175374 51 6 0.000099106 0.000034317 0.000070147 52 1 -0.000039487 0.000011570 -0.000059385 53 6 0.000314295 -0.000255028 -0.001172289 54 8 -0.000487102 0.000047180 0.000149651 55 26 -0.000417749 0.000492777 -0.000286713 56 6 0.000457184 -0.000417838 -0.000266732 57 6 0.000052864 0.000128777 -0.000256512 58 6 -0.000045910 -0.000067054 0.000173382 59 6 -0.000021537 -0.000067450 0.000090342 60 7 0.001003770 -0.000254137 0.000895427 61 6 0.000211716 0.000637184 0.000678477 62 6 0.000754141 0.000363978 -0.000869681 63 6 0.000754769 -0.002896284 0.001030701 64 6 -0.001068104 0.000959429 -0.000660969 65 6 -0.000359362 0.001222378 -0.000120697 66 6 -0.000266812 0.000024757 0.000044324 67 6 -0.000156037 0.000032642 -0.000331347 68 6 0.003098829 0.000612559 -0.002580294 69 8 -0.001071893 -0.000577606 0.001242053 70 8 -0.002570556 0.000498204 0.000453673 71 7 0.000006251 -0.000431634 0.000062996 72 6 -0.000063326 0.000081908 -0.000042388 73 6 -0.000030866 0.000147253 0.000109872 74 6 -0.000116078 0.000025564 0.000005149 75 6 0.000432299 0.000324831 -0.000076195 76 6 0.000113447 0.000014833 0.000032465 77 6 0.000297013 -0.000272940 -0.000136918 78 6 0.000001188 0.000160768 -0.000126048 79 7 0.000395364 0.000038958 -0.000105458 80 6 -0.000181700 -0.000219478 -0.000341084 81 6 -0.000132616 0.000082292 0.000116251 82 6 0.000198430 0.000117627 -0.000005552 83 6 -0.000162382 -0.000008222 -0.000108383 84 6 -0.000143403 0.000002356 0.000202940 85 6 -0.000301910 -0.000064944 0.000105900 86 6 0.000041580 -0.000058866 -0.000018269 87 7 0.000018219 -0.000120180 -0.000141670 88 6 0.000215733 0.000205048 -0.000074634 89 6 -0.000208822 -0.000068251 0.000040403 90 6 0.000185160 0.000013546 0.000117516 91 6 -0.000683579 -0.000129889 0.000235287 92 6 -0.000060819 -0.000046484 -0.000006096 93 6 0.000160478 -0.000076510 0.000126266 94 6 0.000006970 -0.000162725 -0.000074239 95 6 -0.001238973 0.001148787 -0.000958901 96 8 0.000551465 -0.000488692 0.000393947 97 8 0.000585408 0.000261271 -0.000075409 98 1 -0.000000164 -0.000012713 -0.000022933 99 1 0.000007736 -0.000011370 -0.000004897 100 1 0.000011038 0.000005469 -0.000020809 101 1 0.000025918 0.000096693 -0.000154217 102 1 0.000098192 0.000031010 -0.000078564 103 1 -0.000024029 -0.000099151 0.000075252 104 1 0.000023968 -0.000021573 -0.000007233 105 1 0.000018991 -0.000016214 0.000036608 106 1 -0.000031580 -0.000017876 0.000017410 107 1 0.000653914 0.000033439 -0.000255824 108 1 -0.000114560 0.000317466 -0.000196344 109 1 -0.000647548 -0.000541533 0.000422108 110 1 -0.000020219 0.000245146 0.000323665 111 1 -0.000002738 -0.000230094 -0.000117165 112 1 0.000008023 0.000034356 -0.000051058 113 1 -0.000020378 0.000008615 -0.000014557 114 1 0.000057004 -0.000026708 -0.000032696 115 1 0.000004855 -0.000025886 -0.000017842 116 1 -0.000075108 -0.000023800 -0.000033914 117 1 0.000033062 -0.000037624 0.000069652 118 1 -0.000213172 0.000101240 0.000331515 119 1 -0.000152653 -0.000276531 -0.000073397 120 1 0.000025647 -0.000081953 0.000090825 121 1 0.000175410 -0.000121904 -0.000004508 122 1 0.000075069 0.000076337 -0.000290668 123 1 -0.000161677 -0.000076207 -0.000038828 124 1 0.000076299 0.000020726 0.000008989 125 1 0.000023518 -0.000054743 -0.000002179 126 1 0.000004422 -0.000040107 0.000231635 127 1 -0.000340617 0.000022533 0.000114323 128 1 0.000032509 -0.000013883 0.000037106 129 1 0.000102856 0.000098748 -0.000064598 130 6 0.001699590 0.000548556 0.000833332 131 8 -0.000413942 -0.000452370 -0.000179039 132 6 0.000505909 -0.000142566 -0.000213475 133 1 -0.000305403 -0.000637315 -0.000254093 134 1 -0.000778867 -0.000147439 0.000109383 135 1 -0.000322584 0.000973444 0.000023727 136 7 -0.000156824 -0.002259940 0.001575705 137 1 0.002671712 -0.002393259 -0.002334546 138 1 -0.000166451 0.000017576 -0.000185081 139 6 -0.005190547 -0.000197966 0.000752400 140 8 0.002234919 0.000247434 -0.000135427 141 6 0.000712040 0.000599680 0.000428832 142 1 0.000223578 0.000096133 -0.000194137 143 1 0.000255282 -0.000084937 -0.000112675 144 1 0.000216538 -0.000345215 -0.000075086 145 7 0.000459157 -0.000181452 0.000452636 146 1 -0.000264606 -0.000169821 -0.000103337 147 1 0.000013622 -0.000378504 -0.000236537 148 6 0.000924274 -0.004082419 -0.004760595 149 8 -0.000559371 0.001921066 0.001323300 150 6 -0.003155654 -0.001839485 0.000571504 151 1 0.001428864 0.000409537 -0.000208821 152 1 0.000885030 0.001083597 0.000087126 153 1 0.000372070 0.001219819 0.000316381 154 7 0.000454822 0.000109209 0.000004610 155 1 -0.000151425 0.000074405 0.000188519 156 1 0.000053988 0.000092055 0.000088306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541384 RMS 0.000758379 Leave Link 716 at Tue Apr 1 20:48:08 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005673184 RMS 0.000928637 Search for a local minimum. Step number 67 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92864D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 63 64 65 66 67 DE= -4.22D-05 DEPred=-3.63D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 1.1617D+00 2.8582D-01 Trust test= 1.16D+00 RLast= 9.53D-02 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 ITU= 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00043 0.00100 0.00114 0.00134 0.00231 Eigenvalues --- 0.00259 0.00263 0.00268 0.00315 0.00341 Eigenvalues --- 0.00357 0.00379 0.00428 0.00447 0.00503 Eigenvalues --- 0.00519 0.00545 0.00575 0.00597 0.00663 Eigenvalues --- 0.00702 0.00742 0.00780 0.00785 0.00789 Eigenvalues --- 0.00849 0.00879 0.00974 0.01024 0.01092 Eigenvalues --- 0.01172 0.01198 0.01242 0.01252 0.01291 Eigenvalues --- 0.01331 0.01374 0.01397 0.01409 0.01430 Eigenvalues --- 0.01432 0.01457 0.01476 0.01498 0.01539 Eigenvalues --- 0.01555 0.01577 0.01603 0.01613 0.01625 Eigenvalues --- 0.01657 0.01687 0.01691 0.01766 0.01841 Eigenvalues --- 0.01848 0.01881 0.01923 0.01934 0.01963 Eigenvalues --- 0.01971 0.02000 0.02020 0.02027 0.02047 Eigenvalues --- 0.02063 0.02075 0.02106 0.02132 0.02138 Eigenvalues --- 0.02141 0.02159 0.02187 0.02205 0.02230 Eigenvalues --- 0.02258 0.02305 0.02329 0.02374 0.02420 Eigenvalues --- 0.02495 0.02614 0.02646 0.02779 0.02877 Eigenvalues --- 0.02962 0.03062 0.03068 0.03365 0.03437 Eigenvalues --- 0.03535 0.03630 0.03670 0.03768 0.03840 Eigenvalues --- 0.03990 0.04201 0.04321 0.04368 0.04441 Eigenvalues --- 0.04577 0.04659 0.04741 0.04756 0.04780 Eigenvalues --- 0.04879 0.04982 0.05019 0.05052 0.05083 Eigenvalues --- 0.05153 0.05169 0.05248 0.05344 0.05349 Eigenvalues --- 0.05385 0.05406 0.05453 0.05666 0.05673 Eigenvalues --- 0.05677 0.05681 0.05709 0.05812 0.05862 Eigenvalues --- 0.05967 0.06029 0.06185 0.06258 0.06459 Eigenvalues --- 0.06567 0.06647 0.06767 0.06832 0.06889 Eigenvalues --- 0.06992 0.07009 0.07018 0.07030 0.07069 Eigenvalues --- 0.07074 0.07139 0.07176 0.07181 0.07197 Eigenvalues --- 0.07252 0.07312 0.07437 0.07477 0.07509 Eigenvalues --- 0.07528 0.07767 0.07993 0.08098 0.08311 Eigenvalues --- 0.08964 0.09077 0.09163 0.09288 0.09654 Eigenvalues --- 0.09792 0.09840 0.09863 0.10007 0.10263 Eigenvalues --- 0.10364 0.10936 0.11245 0.11628 0.11697 Eigenvalues --- 0.11968 0.12276 0.12743 0.13047 0.13250 Eigenvalues --- 0.13313 0.13380 0.13519 0.13620 0.13647 Eigenvalues --- 0.14124 0.14260 0.14270 0.14587 0.15202 Eigenvalues --- 0.15290 0.15464 0.15648 0.15778 0.15826 Eigenvalues --- 0.15866 0.15888 0.15929 0.15959 0.15975 Eigenvalues --- 0.15980 0.15986 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16011 0.16012 0.16022 0.16032 0.16040 Eigenvalues --- 0.16049 0.16059 0.16082 0.16095 0.16132 Eigenvalues --- 0.16157 0.16224 0.16268 0.16390 0.16410 Eigenvalues --- 0.16698 0.17061 0.17440 0.17476 0.17813 Eigenvalues --- 0.17894 0.18172 0.18356 0.18697 0.18921 Eigenvalues --- 0.19044 0.19313 0.19444 0.19631 0.19962 Eigenvalues --- 0.20131 0.20477 0.20600 0.20902 0.21195 Eigenvalues --- 0.21736 0.21931 0.22291 0.22562 0.22694 Eigenvalues --- 0.22784 0.22886 0.22935 0.22993 0.23185 Eigenvalues --- 0.23499 0.23564 0.23642 0.23675 0.23745 Eigenvalues --- 0.23791 0.23829 0.24011 0.24237 0.24335 Eigenvalues --- 0.24385 0.24440 0.24592 0.24686 0.24759 Eigenvalues --- 0.24799 0.24844 0.24889 0.24897 0.24926 Eigenvalues --- 0.24934 0.24962 0.24971 0.24981 0.24987 Eigenvalues --- 0.24996 0.25023 0.25042 0.25108 0.25266 Eigenvalues --- 0.25381 0.25439 0.25680 0.26037 0.26427 Eigenvalues --- 0.26541 0.26962 0.27108 0.27411 0.27692 Eigenvalues --- 0.27887 0.28198 0.28309 0.28476 0.28532 Eigenvalues --- 0.28628 0.28686 0.28726 0.28982 0.29518 Eigenvalues --- 0.29628 0.30225 0.30511 0.30539 0.30717 Eigenvalues --- 0.31049 0.31432 0.31600 0.31765 0.31938 Eigenvalues --- 0.32140 0.32371 0.32443 0.32468 0.32517 Eigenvalues --- 0.32805 0.32842 0.33325 0.33729 0.33769 Eigenvalues --- 0.33866 0.33882 0.33893 0.33926 0.33932 Eigenvalues --- 0.33951 0.33961 0.33976 0.33989 0.33993 Eigenvalues --- 0.34010 0.34025 0.34057 0.34128 0.34147 Eigenvalues --- 0.34173 0.34178 0.34207 0.34223 0.34232 Eigenvalues --- 0.34242 0.34265 0.34268 0.34281 0.34321 Eigenvalues --- 0.34335 0.34346 0.34348 0.34359 0.34365 Eigenvalues --- 0.34376 0.34378 0.34413 0.34420 0.34424 Eigenvalues --- 0.34429 0.34439 0.34450 0.34453 0.34465 Eigenvalues --- 0.34515 0.34523 0.34526 0.34554 0.34572 Eigenvalues --- 0.34606 0.34611 0.34649 0.34673 0.34733 Eigenvalues --- 0.34739 0.34838 0.34853 0.34955 0.35033 Eigenvalues --- 0.35161 0.35421 0.35584 0.35600 0.35651 Eigenvalues --- 0.35776 0.36142 0.36288 0.36362 0.36973 Eigenvalues --- 0.37441 0.37630 0.38053 0.38107 0.38755 Eigenvalues --- 0.39246 0.39659 0.40064 0.40974 0.41282 Eigenvalues --- 0.41785 0.42000 0.42234 0.43286 0.43897 Eigenvalues --- 0.44369 0.44699 0.45038 0.45226 0.45367 Eigenvalues --- 0.45466 0.45785 0.45943 0.46001 0.46077 Eigenvalues --- 0.46218 0.46647 0.47164 0.47745 0.48358 Eigenvalues --- 0.48514 0.48604 0.48777 0.49000 0.49069 Eigenvalues --- 0.49488 0.50374 0.50757 0.51312 0.51426 Eigenvalues --- 0.52119 0.52632 0.52683 0.53045 0.54291 Eigenvalues --- 0.55470 0.57942 0.58551 0.65096 0.74113 Eigenvalues --- 0.74614 0.76547 0.82575 0.83462 0.85248 Eigenvalues --- 0.88179 0.89796 0.90945 0.91166 0.91702 Eigenvalues --- 0.92267 0.93161 1.12397 1.47556 2.88697 Eigenvalues --- 10.80334 27.71206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 RFO step: Lambda=-1.80748083D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -4.22D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6700032625D-02 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 1.54D-05 Info= 0 Equed=N FErr= 1.89D-12 BErr= 6.64D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.87663 -1.71764 0.04224 -0.24546 -0.10577 RFO-DIIS coefs: 0.23596 -0.08596 Iteration 1 RMS(Cart)= 0.01713804 RMS(Int)= 0.00013674 Iteration 2 RMS(Cart)= 0.00027113 RMS(Int)= 0.00002442 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002442 ITry= 1 IFail=0 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 6.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98180 -0.00294 -0.00083 -0.00049 -0.00132 1.98048 R2 2.73877 0.00149 0.00013 -0.00000 0.00013 2.73889 R3 2.58692 0.00006 0.00151 -0.00051 0.00100 2.58792 R4 2.06579 -0.00011 -0.00005 -0.00025 -0.00030 2.06548 R5 2.91781 0.00114 0.00147 -0.00000 0.00146 2.91927 R6 2.91993 0.00032 -0.00038 0.00051 0.00013 2.92006 R7 2.07559 -0.00039 -0.00015 -0.00012 -0.00027 2.07532 R8 2.07162 0.00012 -0.00046 0.00009 -0.00037 2.07126 R9 2.88930 -0.00103 0.00007 -0.00005 0.00002 2.88932 R10 2.06107 0.00009 -0.00012 0.00010 -0.00002 2.06105 R11 2.06523 -0.00040 -0.00017 -0.00015 -0.00032 2.06491 R12 3.48497 -0.00069 0.00050 -0.00014 0.00036 3.48533 R13 3.44898 0.00001 -0.00006 0.00007 0.00001 3.44898 R14 4.74819 -0.00006 -0.00196 0.00142 -0.00054 4.74765 R15 2.06570 0.00006 -0.00007 0.00003 -0.00004 2.06566 R16 2.06350 0.00005 0.00003 -0.00000 0.00003 2.06353 R17 2.06659 -0.00005 0.00001 -0.00003 -0.00002 2.06656 R18 2.32336 -0.00015 0.00092 -0.00010 0.00082 2.32418 R19 2.56910 0.00459 -0.00086 0.00038 -0.00048 2.56862 R20 1.92167 -0.00027 0.00049 -0.00014 0.00035 1.92202 R21 2.76297 -0.00017 0.00007 -0.00000 0.00007 2.76304 R22 2.59685 0.00084 -0.00026 -0.00000 -0.00026 2.59659 R23 2.06926 -0.00018 0.00014 -0.00002 0.00012 2.06938 R24 2.91875 0.00071 -0.00001 -0.00005 -0.00007 2.91868 R25 2.90657 0.00098 -0.00027 -0.00002 -0.00029 2.90629 R26 2.06830 0.00023 -0.00018 0.00003 -0.00015 2.06815 R27 2.06758 -0.00009 -0.00002 0.00003 0.00001 2.06759 R28 3.46134 0.00141 -0.00040 -0.00002 -0.00042 3.46092 R29 3.59582 -0.00061 0.00229 -0.00018 0.00211 3.59793 R30 2.33115 0.00000 -0.00065 0.00022 -0.00043 2.33072 R31 2.55063 -0.00004 0.00083 -0.00021 0.00062 2.55125 R32 1.91548 -0.00012 0.00070 0.00007 0.00077 1.91625 R33 2.75030 0.00069 0.00137 -0.00002 0.00136 2.75165 R34 2.58864 -0.00084 0.00078 0.00021 0.00098 2.58963 R35 2.07172 -0.00014 0.00053 -0.00012 0.00041 2.07213 R36 2.90613 0.00014 0.00056 -0.00014 0.00042 2.90654 R37 2.91174 -0.00030 -0.00053 -0.00012 -0.00065 2.91109 R38 2.06665 -0.00002 -0.00029 0.00003 -0.00026 2.06639 R39 2.06661 -0.00006 -0.00002 0.00000 -0.00002 2.06659 R40 3.48087 -0.00008 0.00075 -0.00020 0.00055 3.48142 R41 3.57369 -0.00011 0.00035 0.00002 0.00037 3.57406 R42 2.33453 0.00010 -0.00021 0.00004 -0.00017 2.33437 R43 2.56311 0.00012 0.00005 0.00011 0.00016 2.56326 R44 1.93251 -0.00002 0.00002 -0.00001 0.00001 1.93252 R45 2.75750 0.00017 0.00045 -0.00006 0.00039 2.75789 R46 2.06771 -0.00001 0.00000 0.00001 0.00002 2.06773 R47 2.91205 -0.00079 -0.00010 0.00002 -0.00008 2.91198 R48 2.92090 0.00022 0.00038 -0.00017 0.00021 2.92111 R49 2.06266 -0.00007 0.00010 -0.00005 0.00005 2.06271 R50 2.07616 -0.00008 0.00004 -0.00002 0.00001 2.07617 R51 2.82806 -0.00029 0.00012 -0.00001 0.00012 2.82818 R52 2.62396 0.00018 -0.00005 0.00001 -0.00004 2.62392 R53 2.59487 -0.00072 0.00010 -0.00005 0.00006 2.59493 R54 1.90670 0.00001 -0.00000 0.00001 0.00001 1.90670 R55 2.57198 0.00051 0.00005 0.00000 0.00005 2.57203 R56 2.04003 -0.00001 -0.00001 0.00000 -0.00000 2.04003 R57 2.49415 0.00017 -0.00000 0.00001 0.00001 2.49416 R58 2.60641 -0.00063 -0.00001 0.00002 0.00001 2.60642 R59 3.84967 -0.00013 0.00072 0.00009 0.00081 3.85048 R60 2.03865 0.00005 -0.00008 0.00002 -0.00006 2.03860 R61 2.33255 -0.00016 -0.00008 -0.00004 -0.00012 2.33243 R62 2.56807 0.00047 -0.00001 0.00015 0.00015 2.56821 R63 3.82109 -0.00023 0.00007 0.00027 0.00034 3.82143 R64 3.86252 -0.00022 0.00086 0.00004 0.00089 3.86342 R65 3.85011 0.00001 0.00017 -0.00025 -0.00009 3.85002 R66 3.80755 -0.00057 -0.00089 0.00012 -0.00076 3.80678 R67 2.63945 0.00029 0.00035 -0.00012 0.00022 2.63967 R68 2.63325 0.00111 -0.00012 -0.00000 -0.00012 2.63312 R69 2.06175 -0.00009 -0.00016 -0.00002 -0.00018 2.06157 R70 2.62173 0.00046 0.00012 -0.00008 0.00004 2.62176 R71 2.64558 -0.00041 0.00001 -0.00001 0.00000 2.64558 R72 2.05040 -0.00021 0.00013 -0.00005 0.00008 2.05048 R73 2.64112 -0.00130 0.00029 0.00006 0.00035 2.64147 R74 2.63599 -0.00202 -0.00006 -0.00004 -0.00009 2.63589 R75 2.05106 -0.00006 0.00008 -0.00002 0.00006 2.05113 R76 2.64301 0.00051 -0.00017 0.00004 -0.00013 2.64287 R77 2.62464 0.00054 0.00014 -0.00004 0.00010 2.62475 R78 2.05026 0.00000 -0.00000 -0.00001 -0.00001 2.05025 R79 2.59081 -0.00053 0.00004 -0.00006 -0.00002 2.59079 R80 2.59694 0.00090 -0.00019 0.00009 -0.00009 2.59684 R81 2.76592 0.00186 -0.00083 0.00031 -0.00051 2.76541 R82 2.58885 -0.00132 0.00074 -0.00028 0.00046 2.58931 R83 2.84376 -0.00065 0.00059 -0.00011 0.00048 2.84424 R84 2.75643 -0.00003 -0.00049 0.00028 -0.00021 2.75622 R85 2.83896 -0.00027 0.00020 -0.00009 0.00011 2.83907 R86 2.07185 -0.00025 0.00010 -0.00018 -0.00008 2.07177 R87 2.07239 0.00036 -0.00032 0.00012 -0.00020 2.07218 R88 2.08300 -0.00074 0.00057 -0.00023 0.00034 2.08334 R89 2.92463 0.00067 -0.00015 0.00015 0.00001 2.92464 R90 2.06780 0.00024 -0.00028 0.00013 -0.00015 2.06765 R91 2.07278 -0.00010 0.00020 -0.00007 0.00012 2.07290 R92 2.93390 0.00102 0.00015 -0.00016 -0.00001 2.93390 R93 2.07570 -0.00003 -0.00002 -0.00001 -0.00003 2.07567 R94 2.06806 -0.00010 0.00007 0.00000 0.00008 2.06813 R95 2.36408 -0.00153 0.00024 -0.00029 -0.00006 2.36402 R96 2.41948 0.00263 -0.00070 0.00035 -0.00034 2.41914 R97 2.59098 -0.00049 0.00030 0.00000 0.00030 2.59128 R98 2.58901 -0.00089 -0.00050 0.00004 -0.00046 2.58855 R99 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-2.98848 D367 2.21088 -0.00026 -0.03917 -0.00293 -0.04210 2.16878 D368 -1.98524 -0.00031 -0.03930 -0.00318 -0.04248 -2.02772 D369 0.12823 -0.00031 -0.03829 -0.00311 -0.04140 0.08683 D370 3.09083 0.00037 -0.00172 -0.00050 -0.00222 3.08861 D371 -0.01917 0.00015 -0.00078 -0.00010 -0.00088 -0.02005 D372 -0.02387 0.00066 -0.00286 -0.00069 -0.00355 -0.02741 D373 -3.13386 0.00044 -0.00192 -0.00030 -0.00221 -3.13607 D374 -1.14211 0.00184 -0.00273 0.00121 -0.00153 -1.14364 D375 1.01275 0.00090 -0.00055 0.00091 0.00036 1.01311 D376 3.11479 0.00121 -0.00114 0.00086 -0.00028 3.11451 D377 1.96598 0.00155 -0.00135 0.00145 0.00009 1.96607 D378 -2.16235 0.00061 0.00083 0.00115 0.00199 -2.16036 D379 -0.06031 0.00093 0.00025 0.00110 0.00135 -0.05897 D380 1.16511 -0.00114 0.00179 0.00002 0.00180 1.16692 D381 -3.03421 -0.00114 0.00186 0.00004 0.00190 -3.03230 D382 -0.95331 -0.00113 0.00149 0.00010 0.00159 -0.95172 D383 -1.05859 0.00095 -0.00055 0.00019 -0.00036 -1.05895 D384 1.02527 0.00095 -0.00048 0.00022 -0.00026 1.02501 D385 3.10617 0.00096 -0.00085 0.00028 -0.00057 3.10560 D386 3.10565 0.00017 -0.00005 0.00027 0.00021 3.10586 D387 -1.09367 0.00018 0.00002 0.00029 0.00031 -1.09336 D388 0.98723 0.00019 -0.00035 0.00035 -0.00000 0.98723 D389 0.04468 0.00000 0.00227 -0.00049 0.00177 0.04645 D390 -3.08631 0.00002 0.00201 -0.00040 0.00161 -3.08470 D391 -3.14027 0.00014 0.00049 -0.00043 0.00006 -3.14021 D392 0.01192 0.00015 0.00023 -0.00033 -0.00010 0.01182 D393 -0.09200 -0.00034 -0.00067 -0.00008 -0.00075 -0.09275 D394 3.08020 -0.00013 -0.00065 -0.00010 -0.00075 3.07945 D395 3.09347 -0.00051 0.00111 -0.00014 0.00097 3.09444 D396 -0.01752 -0.00030 0.00112 -0.00015 0.00097 -0.01655 D397 -3.13279 0.00007 -0.00181 0.00081 -0.00100 -3.13379 D398 0.01791 -0.00000 -0.00096 0.00044 -0.00052 0.01739 D399 -0.00167 0.00006 -0.00155 0.00071 -0.00084 -0.00251 D400 -3.13416 -0.00002 -0.00071 0.00034 -0.00036 -3.13452 D401 -0.00864 -0.00023 0.00209 -0.00075 0.00134 -0.00730 D402 3.13103 -0.00023 0.00450 -0.00081 0.00370 3.13473 D403 3.12334 -0.00015 0.00120 -0.00036 0.00084 3.12418 D404 -0.02017 -0.00015 0.00362 -0.00043 0.00319 -0.01698 D405 -1.00428 0.00004 0.00058 -0.00005 0.00054 -1.00375 D406 1.09018 0.00005 0.00066 -0.00008 0.00058 1.09076 D407 -3.10485 0.00006 0.00086 -0.00006 0.00080 -3.10406 D408 2.14847 -0.00005 0.00161 -0.00049 0.00112 2.14959 D409 -2.04025 -0.00004 0.00169 -0.00053 0.00116 -2.03909 D410 0.04790 -0.00003 0.00189 -0.00050 0.00138 0.04929 D411 -3.09460 0.00053 -0.00208 0.00058 -0.00150 -3.09610 D412 0.01673 0.00033 -0.00209 0.00060 -0.00150 0.01523 D413 0.04882 0.00053 -0.00438 0.00064 -0.00374 0.04508 D414 -3.12303 0.00033 -0.00440 0.00065 -0.00374 -3.12678 D415 1.90166 0.00061 -0.00002 0.00115 0.00113 1.90278 D416 -2.31276 0.00002 0.00024 0.00113 0.00137 -2.31139 D417 -0.26727 0.00005 0.00103 0.00102 0.00205 -0.26523 D418 -1.24220 0.00060 0.00284 0.00107 0.00391 -1.23830 D419 0.82657 0.00002 0.00309 0.00105 0.00415 0.83072 D420 2.87205 0.00005 0.00388 0.00094 0.00482 2.87688 D421 1.93128 -0.00082 0.01194 -0.00342 0.00852 1.93980 D422 -2.23816 -0.00060 0.01423 -0.00409 0.01014 -2.22801 D423 -0.20197 -0.00034 0.01493 -0.00426 0.01067 -0.19130 D424 -0.18272 -0.00031 0.01155 -0.00342 0.00813 -0.17459 D425 1.93103 -0.00009 0.01384 -0.00409 0.00976 1.94078 D426 -2.31597 0.00017 0.01454 -0.00426 0.01028 -2.30569 D427 -2.20269 -0.00021 0.01117 -0.00331 0.00786 -2.19483 D428 -0.08894 0.00001 0.01346 -0.00398 0.00949 -0.07945 D429 1.94725 0.00027 0.01417 -0.00415 0.01002 1.95726 D430 3.10735 -0.00072 -0.00463 0.00156 -0.00307 3.10428 D431 -0.04880 -0.00009 -0.01020 0.00348 -0.00672 -0.05552 D432 0.96081 -0.00032 -0.00779 0.00246 -0.00533 0.95548 D433 -2.19534 0.00030 -0.01336 0.00438 -0.00898 -2.20432 D434 -1.01129 -0.00065 -0.00702 0.00230 -0.00471 -1.01600 D435 2.11574 -0.00003 -0.01259 0.00422 -0.00836 2.10738 D436 -2.68260 0.00030 -0.02714 -0.00458 -0.03172 -2.71432 D437 -0.56647 -0.00001 -0.02543 -0.00516 -0.03060 -0.59707 D438 1.51844 0.00007 -0.02782 -0.00570 -0.03352 1.48491 D439 0.46130 -0.00005 -0.02736 -0.00465 -0.03201 0.42928 D440 2.57743 -0.00036 -0.02566 -0.00524 -0.03090 2.54653 D441 -1.62085 -0.00028 -0.02804 -0.00578 -0.03382 -1.65467 D442 -2.39004 0.00087 0.00213 0.00239 0.00452 -2.38552 D443 -0.25589 0.00071 0.00234 0.00256 0.00490 -0.25099 D444 1.85792 0.00056 0.00262 0.00258 0.00521 1.86313 D445 0.77706 -0.00066 0.00709 -0.00023 0.00686 0.78391 D446 2.91121 -0.00082 0.00730 -0.00006 0.00723 2.91844 D447 -1.25817 -0.00097 0.00758 -0.00004 0.00754 -1.25063 D448 -0.93015 -0.00171 -0.00645 -0.00048 -0.00693 -0.93707 D449 1.14347 -0.00024 -0.00720 -0.00143 -0.00863 1.13484 D450 -3.03591 -0.00115 -0.00511 -0.00042 -0.00553 -3.04143 D451 2.15659 -0.00020 -0.01365 -0.00238 -0.01602 2.14058 D452 -2.05298 0.00128 -0.01440 -0.00332 -0.01772 -2.07070 D453 0.05083 0.00036 -0.01231 -0.00231 -0.01461 0.03622 Item Value Threshold Converged? Maximum Force 0.005673 0.002500 NO RMS Force 0.000929 0.001667 YES Maximum Displacement 0.132265 0.010000 NO RMS Displacement 0.017212 0.006667 NO Predicted change in Energy=-9.355118D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 20:48:09 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.790091 -1.632116 2.630580 2 1 0 16.448029 -2.057215 1.934330 3 6 0 14.976358 -0.525101 2.169062 4 1 0 14.645721 0.073993 3.021370 5 6 0 15.761524 0.325369 1.145994 6 1 0 16.021413 -0.338366 0.310537 7 1 0 15.091183 1.097754 0.751767 8 6 0 17.090623 0.922123 1.609783 9 1 0 17.663490 0.175905 2.161620 10 1 0 17.682389 1.207492 0.736642 11 16 0 17.057532 2.396012 2.718033 12 6 0 16.133807 3.568880 1.668183 13 1 0 15.086824 3.266159 1.584183 14 1 0 16.194485 4.544114 2.155670 15 1 0 16.590254 3.639434 0.676924 16 6 0 13.700330 -0.986621 1.429812 17 8 0 12.660035 -0.330567 1.436302 18 7 0 21.288654 10.712989 0.068467 19 1 0 21.031257 10.655807 -0.913850 20 6 0 21.096115 9.455455 0.789151 21 1 0 20.107076 9.422075 1.258042 22 6 0 21.252933 8.274523 -0.193846 23 1 0 22.270111 8.268332 -0.597649 24 1 0 21.093613 7.330036 0.334983 25 16 0 20.121820 8.313593 -1.633715 26 6 0 22.106494 9.259041 1.931874 27 8 0 21.750893 8.691051 2.967309 28 7 0 21.512714 9.455191 6.275197 29 1 0 20.523457 9.572875 6.086011 30 6 0 21.881252 8.303945 7.087030 31 1 0 22.119663 8.612065 8.112014 32 6 0 20.745548 7.266773 7.098493 33 1 0 20.577482 6.876923 6.090783 34 1 0 21.038658 6.436551 7.747152 35 16 0 19.159176 8.000001 7.681446 36 6 0 23.167957 7.636059 6.566063 37 8 0 24.037668 7.238559 7.348077 38 7 0 23.242664 7.471293 5.221760 39 1 0 22.588873 7.958864 4.604805 40 6 0 24.456837 6.939320 4.611286 41 1 0 24.861894 6.206460 5.315632 42 6 0 24.191148 6.279313 3.244416 43 1 0 23.861147 7.047153 2.542293 44 1 0 25.156385 5.919967 2.861994 45 6 0 23.186316 5.170223 3.252426 46 7 0 23.496417 3.847019 3.536935 47 1 0 24.407224 3.480769 3.770041 48 6 0 22.356966 3.109198 3.438145 49 1 0 22.307814 2.043045 3.600315 50 7 0 21.337549 3.880913 3.110654 51 6 0 21.837777 5.160923 2.993636 52 1 0 21.198225 5.994250 2.748071 53 6 0 25.449730 8.118506 4.496682 54 8 0 25.596180 8.781132 3.465712 55 26 0 19.422478 3.232093 2.859079 56 6 0 20.331238 0.025328 3.661235 57 6 0 20.062232 2.576275 -0.430303 58 6 0 18.508017 6.445127 2.044484 59 6 0 18.851237 3.896672 6.149594 60 7 0 20.074012 1.624340 1.819856 61 6 0 20.304845 0.363463 2.306181 62 6 0 20.546986 -0.585789 1.219076 63 6 0 20.532919 0.152894 0.065121 64 6 0 20.236065 1.525546 0.458836 65 6 0 20.729826 -0.356412 -1.334505 66 6 0 20.643263 -2.078371 1.387235 67 6 0 19.258725 -2.743420 1.576949 68 6 0 18.359082 -2.786384 0.312349 69 8 0 18.911217 -2.893230 -0.805104 70 8 0 17.097371 -2.751826 0.526089 71 7 0 19.290609 4.314505 1.129715 72 6 0 19.625060 3.870444 -0.123786 73 6 0 19.442172 4.916861 -1.104850 74 6 0 18.981972 6.020215 -0.412827 75 6 0 18.904707 5.621097 0.987379 76 6 0 19.717881 4.775758 -2.575289 77 6 0 18.620272 7.374067 -0.935395 78 6 0 17.558826 7.380540 -2.043933 79 7 0 18.744627 4.847455 3.899219 80 6 0 18.450252 6.090359 3.392230 81 6 0 18.097455 7.007551 4.456041 82 6 0 18.170487 6.285158 5.627054 83 6 0 18.593598 4.938786 5.253178 84 6 0 17.799509 8.464863 4.245079 85 6 0 17.921323 6.723205 7.037569 86 6 0 16.521991 7.299970 7.300680 87 7 0 19.574042 2.174227 4.566712 88 6 0 19.316618 2.626802 5.833288 89 6 0 19.611576 1.593928 6.819657 90 6 0 20.051686 0.499501 6.127659 91 6 0 20.008550 0.882306 4.711471 92 6 0 19.432542 1.756146 8.300152 93 6 0 20.496245 -0.834680 6.652288 94 6 0 19.527762 -2.014359 6.373646 95 6 0 20.065463 -3.081230 5.347065 96 8 0 19.294684 -4.050029 5.161428 97 8 0 21.186854 -2.844350 4.811754 98 1 0 20.009111 2.604416 8.696847 99 1 0 18.380693 1.932458 8.566225 100 1 0 19.756204 0.857920 8.834459 101 1 0 18.607239 8.945677 3.677173 102 1 0 16.868744 8.620276 3.680647 103 1 0 17.708215 9.001568 5.192569 104 1 0 20.556230 4.094919 -2.758184 105 1 0 18.853821 4.369099 -3.120906 106 1 0 19.975488 5.738788 -3.026813 107 1 0 20.335064 -1.376944 -1.402517 108 1 0 20.188382 0.254208 -2.066905 109 1 0 21.791592 -0.346157 -1.631090 110 1 0 19.295449 -2.550387 7.302623 111 1 0 18.564434 -1.649610 5.996825 112 1 0 16.323618 8.189178 6.696446 113 1 0 15.772889 6.542833 7.044591 114 1 0 16.397219 7.565303 8.357660 115 1 0 17.887198 6.823581 -2.925479 116 1 0 16.649018 6.902332 -1.665475 117 1 0 17.311569 8.403752 -2.352468 118 1 0 19.425062 -3.777846 1.906750 119 1 0 18.727501 -2.262726 2.404275 120 1 0 21.444221 -1.124456 6.179155 121 1 0 20.679647 -0.736852 7.730558 122 1 0 21.113511 -2.520202 0.503590 123 1 0 21.251844 -2.327993 2.265059 124 1 0 18.684488 4.088782 7.204298 125 1 0 18.224900 7.466055 1.808546 126 1 0 20.246369 2.358172 -1.477152 127 1 0 20.632283 -0.989080 3.926733 128 1 0 18.048535 5.867615 7.703065 129 1 0 18.251879 7.998756 -0.118596 130 6 0 15.386998 -2.379779 3.704807 131 8 0 14.449371 -2.045315 4.433392 132 6 0 16.190192 -3.652212 3.927060 133 1 0 15.562560 -4.359122 4.476100 134 1 0 16.511214 -4.085817 2.973413 135 1 0 17.107656 -3.494600 4.513053 136 7 0 13.871151 -2.104600 0.675813 137 1 0 14.783016 -2.540338 0.599239 138 1 0 13.128942 -2.379154 0.050945 139 6 0 21.059021 11.913789 0.695665 140 8 0 20.935222 12.014505 1.909810 141 6 0 20.929253 13.117698 -0.227889 142 1 0 21.490015 13.953237 0.199489 143 1 0 21.277857 12.927007 -1.247278 144 1 0 19.875497 13.418256 -0.267043 145 7 0 23.374352 9.646760 1.677144 146 1 0 24.125086 9.450111 2.343510 147 1 0 23.573360 10.193372 0.852424 148 6 0 22.354607 10.529460 6.152401 149 8 0 23.517570 10.483221 6.547966 150 6 0 21.763544 11.723884 5.422829 151 1 0 21.369336 11.429547 4.442913 152 1 0 20.927458 12.147093 5.994982 153 1 0 22.538868 12.476928 5.290085 154 7 0 26.124479 8.375780 5.647993 155 1 0 25.719857 7.995353 6.504240 156 1 0 26.531390 9.301371 5.713093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336344 0.0149128 0.0133638 Leave Link 202 at Tue Apr 1 20:48:09 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18760.5216018550 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 20:48:09 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75146 LenP2D= 218491. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1305 1285 1286 1302 1305 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 20:48:12 2025, MaxMem= 4026531840 cpu: 61.1 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 20:48:12 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.003086 0.003415 0.005719 Rot= 1.000000 -0.000065 -0.000101 0.000034 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98418782145 Leave Link 401 at Tue Apr 1 20:48:23 2025, MaxMem= 4026531840 cpu: 186.0 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87865585120 DIIS: error= 6.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87865585120 IErMin= 1 ErrMin= 6.68D-04 ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=4.79D-03 OVMax= 6.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.20D-05 CP: 1.00D+00 E= -5072.88144080183 Delta-E= -0.002784950630 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88144080183 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.501D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.500D-01 0.105D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.08D-03 DE=-2.78D-03 OVMax= 3.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.06D+00 E= -5072.88141067591 Delta-E= 0.000030125924 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88144080183 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-05 BMatP= 3.13D-05 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01 Coeff-Com: -0.471D-01 0.689D+00 0.358D+00 Coeff-En: 0.000D+00 0.649D+00 0.351D+00 Coeff: -0.166D-01 0.663D+00 0.354D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.85D-06 MaxDP=1.64D-03 DE= 3.01D-05 OVMax= 3.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 1.08D+00 3.25D-01 E= -5072.88147752258 Delta-E= -0.000066846671 Rises=F Damp=F DIIS: error= 8.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88147752258 IErMin= 4 ErrMin= 8.80D-05 ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 3.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-01 0.298D+00 0.247D+00 0.479D+00 Coeff: -0.236D-01 0.298D+00 0.247D+00 0.479D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=3.15D-04 DE=-6.68D-05 OVMax= 2.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.08D+00 4.63D-01 4.54D-01 E= -5072.88148318659 Delta-E= -0.000005664016 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88148318659 IErMin= 5 ErrMin= 5.17D-05 ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.116D+00 0.135D+00 0.382D+00 0.378D+00 Coeff: -0.104D-01 0.116D+00 0.135D+00 0.382D+00 0.378D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.77D-04 DE=-5.66D-06 OVMax= 8.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.24D-07 CP: 1.00D+00 1.08D+00 4.36D-01 6.28D-01 4.54D-01 E= -5072.88148538770 Delta-E= -0.000002201108 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88148538770 IErMin= 6 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-02 0.420D-01 0.665D-01 0.228D+00 0.311D+00 0.357D+00 Coeff: -0.439D-02 0.420D-01 0.665D-01 0.228D+00 0.311D+00 0.357D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=1.50D-04 DE=-2.20D-06 OVMax= 2.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.38D-07 CP: 1.00D+00 1.08D+00 4.41D-01 6.44D-01 5.08D-01 CP: 5.08D-01 E= -5072.88148560936 Delta-E= -0.000000221662 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88148560936 IErMin= 7 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.631D-02 0.247D-01 0.109D+00 0.192D+00 0.348D+00 Coeff-Com: 0.321D+00 Coeff: -0.118D-02 0.631D-02 0.247D-01 0.109D+00 0.192D+00 0.348D+00 Coeff: 0.321D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=7.44D-05 DE=-2.22D-07 OVMax= 1.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.08D+00 4.50D-01 6.32D-01 5.57D-01 CP: 5.57D-01 3.38D-01 E= -5072.88148576229 Delta-E= -0.000000152926 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88148576229 IErMin= 8 ErrMin= 3.11D-06 ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.644D-02 0.133D-02 0.235D-01 0.635D-01 0.171D+00 Coeff-Com: 0.245D+00 0.502D+00 Coeff: 0.249D-03-0.644D-02 0.133D-02 0.235D-01 0.635D-01 0.171D+00 Coeff: 0.245D+00 0.502D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.67D-05 DE=-1.53D-07 OVMax= 4.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 1.08D+00 4.48D-01 6.41D-01 5.51D-01 CP: 5.93D-01 4.44D-01 6.14D-01 E= -5072.88148577841 Delta-E= -0.000000016120 Rises=F Damp=F DIIS: error= 9.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88148577841 IErMin= 9 ErrMin= 9.63D-07 ErrMax= 9.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.427D-02-0.179D-02 0.186D-02 0.159D-01 0.594D-01 Coeff-Com: 0.103D+00 0.283D+00 0.542D+00 Coeff: 0.253D-03-0.427D-02-0.179D-02 0.186D-02 0.159D-01 0.594D-01 Coeff: 0.103D+00 0.283D+00 0.542D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=7.66D-06 DE=-1.61D-08 OVMax= 1.56D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 1.08D+00 4.48D-01 6.41D-01 5.55D-01 CP: 5.97D-01 4.57D-01 7.13D-01 9.27D-01 E= -5072.88148577974 Delta-E= -0.000000001335 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88148577974 IErMin=10 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.150D-02-0.127D-02-0.269D-02-0.108D-02 0.728D-02 Coeff-Com: 0.213D-01 0.847D-01 0.311D+00 0.582D+00 Coeff: 0.110D-03-0.150D-02-0.127D-02-0.269D-02-0.108D-02 0.728D-02 Coeff: 0.213D-01 0.847D-01 0.311D+00 0.582D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=6.97D-06 DE=-1.34D-09 OVMax= 1.39D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.08D+00 4.48D-01 6.41D-01 5.55D-01 CP: 6.03D-01 4.64D-01 7.56D-01 1.13D+00 1.09D+00 E= -5072.88148578041 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88148578041 IErMin=11 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.576D-03-0.180D-03-0.247D-02-0.645D-02-0.167D-01 Coeff-Com: -0.228D-01-0.457D-01 0.160D-01 0.396D+00 0.682D+00 Coeff: -0.189D-04 0.576D-03-0.180D-03-0.247D-02-0.645D-02-0.167D-01 Coeff: -0.228D-01-0.457D-01 0.160D-01 0.396D+00 0.682D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=7.93D-06 DE=-6.66D-10 OVMax= 1.56D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.08D+00 4.48D-01 6.41D-01 5.56D-01 CP: 6.04D-01 4.73D-01 8.03D-01 1.33D+00 1.56D+00 CP: 1.05D+00 E= -5072.88148578113 Delta-E= -0.000000000717 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88148578113 IErMin=12 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-11 BMatP= 9.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-04 0.113D-02 0.421D-03-0.787D-03-0.473D-02-0.166D-01 Coeff-Com: -0.280D-01-0.740D-01-0.123D+00 0.659D-01 0.559D+00 0.621D+00 Coeff: -0.635D-04 0.113D-02 0.421D-03-0.787D-03-0.473D-02-0.166D-01 Coeff: -0.280D-01-0.740D-01-0.123D+00 0.659D-01 0.559D+00 0.621D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=6.92D-06 DE=-7.17D-10 OVMax= 1.38D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 1.00D+00 1.08D+00 4.48D-01 6.41D-01 5.56D-01 CP: 6.06D-01 4.78D-01 8.36D-01 1.50D+00 1.87D+00 CP: 1.68D+00 8.87D-01 E= -5072.88148578091 Delta-E= 0.000000000215 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88148578113 IErMin=13 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 5.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-04 0.667D-03 0.468D-03 0.729D-03-0.522D-03-0.509D-02 Coeff-Com: -0.121D-01-0.400D-01-0.122D+00-0.175D+00 0.990D-01 0.559D+00 Coeff-Com: 0.694D+00 Coeff: -0.451D-04 0.667D-03 0.468D-03 0.729D-03-0.522D-03-0.509D-02 Coeff: -0.121D-01-0.400D-01-0.122D+00-0.175D+00 0.990D-01 0.559D+00 Coeff: 0.694D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=6.61D-06 DE= 2.15D-10 OVMax= 1.31D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.28D-09 CP: 1.00D+00 1.08D+00 4.48D-01 6.41D-01 5.57D-01 CP: 6.08D-01 4.83D-01 8.69D-01 1.66D+00 2.22D+00 CP: 2.00D+00 1.51D+00 9.08D-01 E= -5072.88148578126 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88148578126 IErMin=14 ErrMin= 7.36D-08 ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-05 0.287D-05 0.172D-03 0.936D-03 0.178D-02 0.375D-02 Coeff-Com: 0.341D-02 0.276D-02-0.395D-01-0.171D+00-0.196D+00 0.153D+00 Coeff-Com: 0.574D+00 0.667D+00 Coeff: -0.693D-05 0.287D-05 0.172D-03 0.936D-03 0.178D-02 0.375D-02 Coeff: 0.341D-02 0.276D-02-0.395D-01-0.171D+00-0.196D+00 0.153D+00 Coeff: 0.574D+00 0.667D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=4.33D-06 DE=-3.46D-10 OVMax= 8.67D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.45D-09 CP: 1.00D+00 1.08D+00 4.48D-01 6.42D-01 5.57D-01 CP: 6.09D-01 4.87D-01 8.90D-01 1.75D+00 2.43D+00 CP: 2.34D+00 1.75D+00 1.33D+00 8.78D-01 E= -5072.88148578230 Delta-E= -0.000000001044 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88148578230 IErMin=15 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-05-0.143D-03 0.971D-05 0.436D-03 0.124D-02 0.341D-02 Coeff-Com: 0.467D-02 0.102D-01 0.169D-02-0.687D-01-0.143D+00-0.239D-01 Coeff-Com: 0.208D+00 0.408D+00 0.597D+00 Coeff: 0.532D-05-0.143D-03 0.971D-05 0.436D-03 0.124D-02 0.341D-02 Coeff: 0.467D-02 0.102D-01 0.169D-02-0.687D-01-0.143D+00-0.239D-01 Coeff: 0.208D+00 0.408D+00 0.597D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=1.23D-06 DE=-1.04D-09 OVMax= 2.45D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.21D-09 CP: 1.00D+00 1.08D+00 4.48D-01 6.41D-01 5.57D-01 CP: 6.09D-01 4.87D-01 8.96D-01 1.78D+00 2.49D+00 CP: 2.41D+00 1.87D+00 1.43D+00 1.04D+00 8.34D-01 E= -5072.88148578084 Delta-E= 0.000000001462 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.88148578230 IErMin=16 ErrMin= 1.20D-08 ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-05-0.770D-04-0.266D-04 0.624D-04 0.343D-03 0.114D-02 Coeff-Com: 0.191D-02 0.503D-02 0.846D-02-0.544D-02-0.405D-01-0.430D-01 Coeff-Com: 0.777D-02 0.959D-01 0.329D+00 0.639D+00 Coeff: 0.408D-05-0.770D-04-0.266D-04 0.624D-04 0.343D-03 0.114D-02 Coeff: 0.191D-02 0.503D-02 0.846D-02-0.544D-02-0.405D-01-0.430D-01 Coeff: 0.777D-02 0.959D-01 0.329D+00 0.639D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.23D-09 MaxDP=3.19D-07 DE= 1.46D-09 OVMax= 6.57D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 6.40D-10 CP: 1.00D+00 1.08D+00 4.48D-01 6.42D-01 5.57D-01 CP: 6.09D-01 4.88D-01 8.96D-01 1.78D+00 2.50D+00 CP: 2.43D+00 1.89D+00 1.47D+00 1.09D+00 1.01D+00 CP: 8.69D-01 E= -5072.88148578056 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 8.68D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.88148578230 IErMin=17 ErrMin= 8.68D-09 ErrMax= 8.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 2.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-05-0.185D-04-0.217D-04-0.683D-04-0.714D-04-0.398D-04 Coeff-Com: 0.137D-03 0.106D-02 0.568D-02 0.140D-01 0.813D-02-0.252D-01 Coeff-Com: -0.487D-01-0.361D-01 0.820D-01 0.460D+00 0.539D+00 Coeff: 0.156D-05-0.185D-04-0.217D-04-0.683D-04-0.714D-04-0.398D-04 Coeff: 0.137D-03 0.106D-02 0.568D-02 0.140D-01 0.813D-02-0.252D-01 Coeff: -0.487D-01-0.361D-01 0.820D-01 0.460D+00 0.539D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.72D-10 MaxDP=1.28D-07 DE= 2.76D-10 OVMax= 2.60D-07 SCF Done: E(RB3LYP) = -5072.88148578 A.U. after 17 cycles NFock= 17 Conv=0.57D-09 -V/T= 2.0158 KE= 4.994044850399D+03 PE=-4.950444763133D+04 EE= 2.067699969330D+04 Leave Link 502 at Tue Apr 1 20:54:53 2025, MaxMem= 4026531840 cpu: 7003.1 elap: 389.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 20:54:53 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75146 LenP2D= 218491. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 20:54:54 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 20:54:54 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 20:56:12 2025, MaxMem= 4026531840 cpu: 1407.5 elap: 78.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.95595324D+01 1.56213374D+00-1.33582825D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002557420 -0.000588093 0.000548418 2 1 -0.002999464 -0.000363286 0.002337310 3 6 0.000154083 -0.000092034 -0.000056910 4 1 -0.000121911 -0.000416308 0.000067503 5 6 0.000149568 0.000072554 0.000458887 6 1 0.000004460 0.000795663 -0.000100712 7 1 -0.000019320 0.000045062 -0.000387825 8 6 0.000061710 0.000318926 -0.000698603 9 1 -0.000188851 0.000025540 0.000452454 10 1 -0.000377065 -0.000133094 0.000260040 11 16 -0.000410618 -0.000640954 -0.000223952 12 6 0.000129116 0.000132494 -0.000146606 13 1 -0.000058531 -0.000024476 0.000057201 14 1 0.000000131 0.000033259 0.000056770 15 1 -0.000021792 0.000006668 0.000067288 16 6 -0.001701684 0.006028885 -0.001295656 17 8 -0.000304590 -0.001155311 0.000406950 18 7 0.000628949 -0.000880107 -0.000596934 19 1 0.000822133 0.000441785 0.000143436 20 6 0.000065746 -0.000782785 -0.000048825 21 1 0.000315525 0.000397541 0.000190057 22 6 0.000170107 0.000174602 -0.000413423 23 1 0.000324419 -0.000206232 0.000073702 24 1 0.000022081 0.000111008 -0.000008873 25 16 -0.000905882 0.000084251 0.000372443 26 6 -0.000213568 0.002586386 0.001730415 27 8 0.000317170 -0.001568785 -0.000455176 28 7 -0.000485906 0.001833848 0.002918980 29 1 0.000343796 -0.000663474 -0.001326879 30 6 -0.000216172 -0.000062767 0.000469890 31 1 0.000266352 0.000385612 -0.000393928 32 6 -0.000160018 0.000048437 0.000183606 33 1 -0.000003529 -0.000055763 0.000013701 34 1 0.000015821 -0.000035253 -0.000148870 35 16 0.000299881 -0.000002798 0.000312297 36 6 -0.000088814 0.000051476 -0.000239856 37 8 -0.000381598 -0.000520085 0.000373414 38 7 -0.000526122 0.000022914 -0.000342985 39 1 0.000242015 0.000121143 -0.000104643 40 6 0.000334109 0.000188591 0.000339148 41 1 -0.000003291 -0.000065079 -0.000080951 42 6 0.000026601 0.000049329 -0.000145921 43 1 0.000031399 -0.000035848 0.000069197 44 1 -0.000087559 0.000068739 -0.000060904 45 6 -0.000170014 0.000059186 0.000021676 46 7 0.000015330 -0.000090855 0.000342211 47 1 0.000045537 0.000029215 -0.000077388 48 6 0.000125031 0.000190488 -0.000149191 49 1 -0.000043979 0.000015626 0.000009993 50 7 0.000025821 -0.000154155 0.000127196 51 6 0.000112802 0.000055223 0.000131682 52 1 -0.000052762 0.000025902 -0.000083153 53 6 0.000247297 -0.000230947 -0.001309389 54 8 -0.000503963 0.000051827 0.000179168 55 26 -0.000359868 0.000624235 -0.000301440 56 6 0.000552356 -0.000459289 -0.000308030 57 6 0.000051936 0.000102125 -0.000321115 58 6 -0.000037095 -0.000103268 0.000161159 59 6 -0.000008024 -0.000085699 0.000114922 60 7 0.001115082 -0.000327279 0.001025907 61 6 0.000183809 0.000730888 0.000812529 62 6 0.000819534 0.000369505 -0.001049846 63 6 0.000820237 -0.003189263 0.001169498 64 6 -0.001203807 0.001061053 -0.000809699 65 6 -0.000264207 0.001381959 -0.000070532 66 6 -0.000313207 0.000125078 0.000046636 67 6 -0.000125251 -0.000057294 -0.000326192 68 6 0.003646143 0.000787181 -0.002927326 69 8 -0.001205677 -0.000716120 0.001459840 70 8 -0.003021209 0.000498255 0.000743646 71 7 0.000128519 -0.000526101 0.000067818 72 6 -0.000142700 0.000077835 0.000022918 73 6 -0.000009408 0.000175629 0.000108095 74 6 -0.000166730 -0.000035225 0.000032969 75 6 0.000362811 0.000462955 -0.000064076 76 6 0.000108966 0.000029241 0.000041555 77 6 0.000524915 -0.000187305 -0.000227620 78 6 -0.000028766 0.000179196 -0.000135132 79 7 0.000441287 0.000073245 -0.000182528 80 6 -0.000191915 -0.000232485 -0.000323271 81 6 -0.000108015 0.000100740 0.000026342 82 6 0.000169952 0.000037226 0.000012048 83 6 -0.000195150 -0.000000340 -0.000096990 84 6 -0.000144004 0.000011769 0.000279702 85 6 -0.000294795 -0.000013357 0.000209802 86 6 0.000032753 -0.000075891 -0.000015368 87 7 0.000094155 -0.000163534 -0.000128941 88 6 0.000198915 0.000263781 -0.000141986 89 6 -0.000257429 -0.000130693 0.000083598 90 6 0.000235704 0.000016177 -0.000012585 91 6 -0.000719364 -0.000148507 0.000309457 92 6 -0.000073123 -0.000049602 -0.000004522 93 6 0.000125890 -0.000111082 0.000199315 94 6 0.000123052 -0.000286590 -0.000180699 95 6 -0.001706071 0.001413260 -0.001062901 96 8 0.000730573 -0.000584099 0.000458349 97 8 0.000858326 0.000303035 -0.000104671 98 1 -0.000000976 -0.000010701 -0.000024746 99 1 0.000010919 -0.000015702 -0.000010467 100 1 0.000004066 0.000002604 -0.000024113 101 1 -0.000000343 0.000090849 -0.000242326 102 1 0.000106792 0.000054302 -0.000067403 103 1 -0.000030232 -0.000126151 0.000107811 104 1 0.000031744 -0.000025868 -0.000015234 105 1 0.000023097 -0.000031240 0.000052089 106 1 -0.000052116 -0.000017559 0.000017300 107 1 0.000693779 0.000045722 -0.000328725 108 1 -0.000183175 0.000359534 -0.000238332 109 1 -0.000754381 -0.000611354 0.000477153 110 1 -0.000011031 0.000279469 0.000424576 111 1 0.000002881 -0.000221318 -0.000097144 112 1 0.000017020 0.000047831 -0.000067283 113 1 -0.000022831 0.000013964 -0.000016734 114 1 0.000061747 -0.000026244 -0.000036506 115 1 0.000020286 -0.000044074 -0.000023816 116 1 -0.000087584 -0.000027238 -0.000040194 117 1 0.000033068 -0.000040847 0.000076367 118 1 -0.000224728 0.000100373 0.000401679 119 1 -0.000155213 -0.000329911 -0.000065152 120 1 -0.000021367 -0.000086312 0.000085778 121 1 0.000220550 -0.000121831 0.000009042 122 1 0.000111695 0.000099803 -0.000341042 123 1 -0.000180638 -0.000098480 -0.000052828 124 1 0.000085029 0.000027259 0.000006948 125 1 0.000045499 -0.000066265 -0.000004570 126 1 0.000018386 -0.000045512 0.000262263 127 1 -0.000447392 -0.000028902 0.000172525 128 1 0.000023787 -0.000033865 0.000024201 129 1 0.000124760 0.000105541 -0.000054003 130 6 0.001607616 0.000674031 0.000571991 131 8 -0.000385771 -0.000430728 -0.000117864 132 6 0.000902199 -0.000065989 -0.000112865 133 1 -0.000421935 -0.000769526 -0.000348705 134 1 -0.000915878 -0.000193396 0.000100390 135 1 -0.000444069 0.001063898 0.000016248 136 7 0.000187793 -0.002351609 0.001705008 137 1 0.002792671 -0.002450705 -0.002663180 138 1 -0.000157789 -0.000034291 -0.000194158 139 6 -0.005623247 -0.000121955 0.000923105 140 8 0.002424185 0.000265259 -0.000239229 141 6 0.000760756 0.000648532 0.000460313 142 1 0.000237658 0.000080296 -0.000198666 143 1 0.000263554 -0.000089596 -0.000131901 144 1 0.000228366 -0.000362090 -0.000098570 145 7 0.000411827 -0.000325645 0.000535600 146 1 -0.000271850 -0.000227175 -0.000086484 147 1 0.000008493 -0.000475725 -0.000320042 148 6 0.001162845 -0.004228005 -0.005310676 149 8 -0.000610657 0.001922137 0.001489366 150 6 -0.003411841 -0.002028020 0.000571133 151 1 0.001488066 0.000450165 -0.000170984 152 1 0.000952353 0.001140447 0.000126705 153 1 0.000411799 0.001344528 0.000379832 154 7 0.000430010 0.000208351 0.000054727 155 1 -0.000189175 0.000045961 0.000225430 156 1 0.000142421 0.000067938 0.000058252 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028885 RMS 0.000845428 Leave Link 716 at Tue Apr 1 20:56:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006140829 RMS 0.001001475 Search for a local minimum. Step number 68 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10015D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 65 66 67 68 DE= -1.45D-04 DEPred=-9.36D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.1617D+00 6.3548D-01 Trust test= 1.55D+00 RLast= 2.12D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 ITU= -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00093 0.00108 0.00119 0.00231 Eigenvalues --- 0.00259 0.00263 0.00268 0.00315 0.00340 Eigenvalues --- 0.00357 0.00379 0.00427 0.00451 0.00500 Eigenvalues --- 0.00514 0.00545 0.00581 0.00597 0.00663 Eigenvalues --- 0.00703 0.00739 0.00780 0.00784 0.00787 Eigenvalues --- 0.00850 0.00876 0.00969 0.01021 0.01092 Eigenvalues --- 0.01175 0.01207 0.01242 0.01266 0.01303 Eigenvalues --- 0.01342 0.01373 0.01399 0.01415 0.01433 Eigenvalues --- 0.01435 0.01457 0.01476 0.01498 0.01539 Eigenvalues --- 0.01557 0.01577 0.01603 0.01613 0.01625 Eigenvalues --- 0.01662 0.01687 0.01691 0.01766 0.01841 Eigenvalues --- 0.01852 0.01887 0.01923 0.01936 0.01965 Eigenvalues --- 0.01972 0.02000 0.02020 0.02033 0.02048 Eigenvalues --- 0.02064 0.02076 0.02108 0.02134 0.02137 Eigenvalues --- 0.02141 0.02159 0.02189 0.02206 0.02231 Eigenvalues --- 0.02259 0.02304 0.02328 0.02374 0.02427 Eigenvalues --- 0.02495 0.02636 0.02659 0.02789 0.02880 Eigenvalues --- 0.02983 0.03059 0.03067 0.03351 0.03438 Eigenvalues --- 0.03536 0.03627 0.03672 0.03766 0.03858 Eigenvalues --- 0.03991 0.04201 0.04329 0.04373 0.04465 Eigenvalues --- 0.04578 0.04659 0.04741 0.04762 0.04778 Eigenvalues --- 0.04891 0.04972 0.05024 0.05057 0.05081 Eigenvalues --- 0.05156 0.05175 0.05249 0.05344 0.05347 Eigenvalues --- 0.05387 0.05403 0.05454 0.05666 0.05674 Eigenvalues --- 0.05678 0.05690 0.05708 0.05816 0.05866 Eigenvalues --- 0.05972 0.06031 0.06183 0.06283 0.06440 Eigenvalues --- 0.06558 0.06645 0.06787 0.06833 0.06886 Eigenvalues --- 0.06988 0.07016 0.07025 0.07031 0.07069 Eigenvalues --- 0.07076 0.07147 0.07179 0.07184 0.07211 Eigenvalues --- 0.07262 0.07311 0.07433 0.07477 0.07509 Eigenvalues --- 0.07531 0.07766 0.07992 0.08101 0.08260 Eigenvalues --- 0.08981 0.09153 0.09179 0.09293 0.09681 Eigenvalues --- 0.09803 0.09853 0.09864 0.10032 0.10288 Eigenvalues --- 0.10365 0.10945 0.11242 0.11630 0.11698 Eigenvalues --- 0.11988 0.12289 0.12746 0.13045 0.13241 Eigenvalues --- 0.13306 0.13383 0.13523 0.13635 0.13651 Eigenvalues --- 0.14156 0.14260 0.14285 0.14579 0.15165 Eigenvalues --- 0.15231 0.15419 0.15642 0.15772 0.15824 Eigenvalues --- 0.15860 0.15886 0.15929 0.15963 0.15974 Eigenvalues --- 0.15977 0.15986 0.15992 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16012 0.16014 0.16023 0.16034 0.16041 Eigenvalues --- 0.16050 0.16058 0.16083 0.16098 0.16134 Eigenvalues --- 0.16156 0.16224 0.16266 0.16397 0.16411 Eigenvalues --- 0.16701 0.17062 0.17449 0.17607 0.17813 Eigenvalues --- 0.17896 0.18161 0.18365 0.18695 0.18921 Eigenvalues --- 0.19045 0.19314 0.19445 0.19627 0.19958 Eigenvalues --- 0.20131 0.20508 0.20617 0.20953 0.21206 Eigenvalues --- 0.21713 0.21819 0.22327 0.22575 0.22696 Eigenvalues --- 0.22782 0.22886 0.22915 0.23013 0.23147 Eigenvalues --- 0.23497 0.23569 0.23635 0.23716 0.23733 Eigenvalues --- 0.23789 0.23826 0.24036 0.24240 0.24341 Eigenvalues --- 0.24383 0.24404 0.24626 0.24678 0.24760 Eigenvalues --- 0.24790 0.24843 0.24889 0.24898 0.24920 Eigenvalues --- 0.24933 0.24958 0.24970 0.24980 0.24986 Eigenvalues --- 0.24995 0.25022 0.25035 0.25127 0.25316 Eigenvalues --- 0.25352 0.25459 0.25661 0.26059 0.26363 Eigenvalues --- 0.26541 0.26961 0.27159 0.27411 0.27766 Eigenvalues --- 0.27955 0.28213 0.28334 0.28476 0.28540 Eigenvalues --- 0.28619 0.28687 0.28727 0.28859 0.29520 Eigenvalues --- 0.29654 0.30193 0.30469 0.30536 0.30718 Eigenvalues --- 0.31110 0.31422 0.31601 0.31761 0.31912 Eigenvalues --- 0.32137 0.32377 0.32445 0.32469 0.32517 Eigenvalues --- 0.32804 0.32840 0.33319 0.33729 0.33766 Eigenvalues --- 0.33865 0.33882 0.33893 0.33926 0.33932 Eigenvalues --- 0.33953 0.33961 0.33977 0.33987 0.33994 Eigenvalues --- 0.34008 0.34021 0.34058 0.34128 0.34147 Eigenvalues --- 0.34173 0.34178 0.34207 0.34223 0.34233 Eigenvalues --- 0.34242 0.34268 0.34269 0.34281 0.34322 Eigenvalues --- 0.34335 0.34345 0.34348 0.34359 0.34365 Eigenvalues --- 0.34376 0.34378 0.34409 0.34420 0.34423 Eigenvalues --- 0.34428 0.34439 0.34449 0.34453 0.34463 Eigenvalues --- 0.34520 0.34523 0.34533 0.34562 0.34591 Eigenvalues --- 0.34606 0.34617 0.34650 0.34673 0.34737 Eigenvalues --- 0.34740 0.34840 0.34857 0.34947 0.35029 Eigenvalues --- 0.35157 0.35420 0.35583 0.35599 0.35651 Eigenvalues --- 0.35772 0.36142 0.36289 0.36360 0.36972 Eigenvalues --- 0.37444 0.37631 0.38032 0.38081 0.38763 Eigenvalues --- 0.39263 0.39657 0.40120 0.40949 0.41295 Eigenvalues --- 0.41778 0.41994 0.42232 0.43307 0.43901 Eigenvalues --- 0.44368 0.44700 0.45042 0.45234 0.45368 Eigenvalues --- 0.45461 0.45791 0.45943 0.46002 0.46073 Eigenvalues --- 0.46195 0.46673 0.47192 0.47733 0.48339 Eigenvalues --- 0.48488 0.48603 0.48766 0.48999 0.49069 Eigenvalues --- 0.49496 0.50404 0.50817 0.51315 0.51432 Eigenvalues --- 0.52118 0.52632 0.52694 0.53046 0.54299 Eigenvalues --- 0.55524 0.58109 0.58552 0.64888 0.74031 Eigenvalues --- 0.75186 0.76700 0.82607 0.83335 0.85270 Eigenvalues --- 0.88021 0.89799 0.90906 0.91177 0.91769 Eigenvalues --- 0.92257 0.93173 1.20355 1.48664 2.49239 Eigenvalues --- 9.65873 27.84589 RFO step: Lambda=-1.93116158D-04 EMin= 4.32418744D-04 Quartic linear search produced a step of 1.35921. Iteration 1 RMS(Cart)= 0.03227079 RMS(Int)= 0.00045313 Iteration 2 RMS(Cart)= 0.00101729 RMS(Int)= 0.00009587 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00009587 ITry= 1 IFail=0 DXMaxC= 2.77D-01 DCOld= 1.00D+10 DXMaxT= 6.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98048 -0.00329 -0.00180 -0.00138 -0.00318 1.97730 R2 2.73889 0.00141 0.00017 0.00052 0.00069 2.73959 R3 2.58792 -0.00017 0.00136 0.00042 0.00177 2.58970 R4 2.06548 -0.00014 -0.00041 -0.00024 -0.00065 2.06483 R5 2.91927 0.00088 0.00199 0.00091 0.00290 2.92217 R6 2.92006 0.00029 0.00018 0.00047 0.00065 2.92072 R7 2.07532 -0.00040 -0.00036 -0.00033 -0.00069 2.07463 R8 2.07126 0.00018 -0.00050 0.00001 -0.00049 2.07077 R9 2.88932 -0.00096 0.00002 -0.00004 -0.00001 2.88930 R10 2.06105 0.00011 -0.00002 0.00007 0.00005 2.06110 R11 2.06491 -0.00045 -0.00043 -0.00030 -0.00073 2.06418 R12 3.48533 -0.00054 0.00049 -0.00028 0.00021 3.48554 R13 3.44898 0.00005 0.00001 0.00009 0.00010 3.44908 R14 4.74765 0.00011 -0.00073 0.00154 0.00081 4.74846 R15 2.06566 0.00006 -0.00005 0.00002 -0.00003 2.06563 R16 2.06353 0.00005 0.00004 0.00003 0.00008 2.06361 R17 2.06656 -0.00007 -0.00003 -0.00004 -0.00007 2.06649 R18 2.32418 -0.00036 0.00112 0.00021 0.00133 2.32551 R19 2.56862 0.00497 -0.00065 0.00054 -0.00011 2.56851 R20 1.92202 -0.00037 0.00047 -0.00000 0.00047 1.92249 R21 2.76304 -0.00018 0.00009 0.00008 0.00017 2.76321 R22 2.59659 0.00098 -0.00036 -0.00012 -0.00047 2.59612 R23 2.06938 -0.00022 0.00016 -0.00001 0.00016 2.06953 R24 2.91868 0.00080 -0.00009 0.00003 -0.00006 2.91862 R25 2.90629 0.00121 -0.00039 -0.00006 -0.00046 2.90583 R26 2.06815 0.00028 -0.00021 0.00003 -0.00018 2.06796 R27 2.06759 -0.00010 0.00001 0.00005 0.00006 2.06765 R28 3.46092 0.00171 -0.00058 -0.00025 -0.00083 3.46009 R29 3.59793 -0.00081 0.00287 -0.00008 0.00279 3.60072 R30 2.33072 0.00025 -0.00058 -0.00008 -0.00066 2.33006 R31 2.55125 -0.00018 0.00084 0.00018 0.00102 2.55227 R32 1.91625 -0.00016 0.00104 0.00022 0.00126 1.91751 R33 2.75165 0.00059 0.00184 0.00028 0.00212 2.75377 R34 2.58963 -0.00084 0.00134 0.00059 0.00193 2.59155 R35 2.07213 -0.00020 0.00056 0.00004 0.00059 2.07273 R36 2.90654 0.00006 0.00057 -0.00002 0.00055 2.90709 R37 2.91109 -0.00034 -0.00088 -0.00031 -0.00119 2.90990 R38 2.06639 0.00001 -0.00036 -0.00005 -0.00041 2.06598 R39 2.06659 -0.00006 -0.00003 0.00000 -0.00002 2.06656 R40 3.48142 -0.00020 0.00075 0.00000 0.00075 3.48218 R41 3.57406 -0.00018 0.00050 0.00003 0.00053 3.57459 R42 2.33437 0.00014 -0.00023 -0.00007 -0.00029 2.33407 R43 2.56326 0.00011 0.00021 0.00013 0.00034 2.56361 R44 1.93252 -0.00003 0.00002 -0.00002 -0.00000 1.93252 R45 2.75789 0.00007 0.00053 0.00010 0.00063 2.75853 R46 2.06773 -0.00001 0.00002 -0.00002 0.00000 2.06773 R47 2.91198 -0.00088 -0.00011 -0.00007 -0.00017 2.91181 R48 2.92111 0.00025 0.00028 -0.00010 0.00018 2.92129 R49 2.06271 -0.00008 0.00007 -0.00004 0.00002 2.06273 R50 2.07617 -0.00008 0.00001 0.00002 0.00004 2.07621 R51 2.82818 -0.00030 0.00016 -0.00004 0.00012 2.82830 R52 2.62392 0.00025 -0.00005 -0.00002 -0.00008 2.62384 R53 2.59493 -0.00084 0.00008 0.00002 0.00010 2.59503 R54 1.90670 0.00001 0.00001 0.00000 0.00001 1.90671 R55 2.57203 0.00060 0.00007 0.00003 0.00009 2.57213 R56 2.04003 -0.00001 -0.00000 0.00001 0.00001 2.04004 R57 2.49416 0.00018 0.00001 -0.00001 0.00000 2.49416 R58 2.60642 -0.00068 0.00001 -0.00001 0.00000 2.60642 R59 3.85048 -0.00016 0.00110 0.00016 0.00127 3.85174 R60 2.03860 0.00007 -0.00008 -0.00000 -0.00008 2.03852 R61 2.33243 -0.00018 -0.00016 -0.00010 -0.00026 2.33217 R62 2.56821 0.00054 0.00020 0.00029 0.00049 2.56871 R63 3.82143 -0.00026 0.00046 0.00048 0.00094 3.82237 R64 3.86342 -0.00042 0.00122 0.00049 0.00171 3.86512 R65 3.85002 0.00002 -0.00012 -0.00022 -0.00033 3.84969 R66 3.80678 -0.00053 -0.00104 -0.00016 -0.00120 3.80559 R67 2.63967 0.00024 0.00030 0.00005 0.00035 2.64002 R68 2.63312 0.00102 -0.00017 0.00010 -0.00007 2.63306 R69 2.06157 -0.00005 -0.00024 -0.00010 -0.00034 2.06123 R70 2.62176 0.00058 0.00005 -0.00005 0.00001 2.62177 R71 2.64558 -0.00028 0.00000 0.00004 0.00004 2.64562 R72 2.05048 -0.00024 0.00011 -0.00006 0.00004 2.05052 R73 2.64147 -0.00147 0.00048 0.00003 0.00051 2.64198 R74 2.63589 -0.00223 -0.00013 -0.00003 -0.00016 2.63573 R75 2.05113 -0.00007 0.00009 -0.00001 0.00008 2.05121 R76 2.64287 0.00054 -0.00018 -0.00003 -0.00021 2.64266 R77 2.62475 0.00057 0.00014 -0.00001 0.00013 2.62487 R78 2.05025 -0.00000 -0.00001 0.00001 -0.00001 2.05025 R79 2.59079 -0.00056 -0.00002 0.00002 -0.00001 2.59078 R80 2.59684 0.00095 -0.00013 0.00001 -0.00012 2.59673 R81 2.76541 0.00182 -0.00070 0.00008 -0.00061 2.76479 R82 2.58931 -0.00127 0.00062 -0.00011 0.00052 2.58983 R83 2.84424 -0.00062 0.00066 0.00018 0.00084 2.84508 R84 2.75622 0.00015 -0.00028 0.00032 0.00004 2.75626 R85 2.83907 -0.00032 0.00015 -0.00006 0.00009 2.83916 R86 2.07177 -0.00027 -0.00011 -0.00018 -0.00029 2.07148 R87 2.07218 0.00045 -0.00028 -0.00015 -0.00042 2.07176 R88 2.08334 -0.00086 0.00047 0.00006 0.00052 2.08387 R89 2.92464 0.00076 0.00001 0.00029 0.00030 2.92494 R90 2.06765 0.00028 -0.00020 0.00003 -0.00017 2.06748 R91 2.07290 -0.00012 0.00017 0.00002 0.00019 2.07309 R92 2.93390 0.00091 -0.00001 -0.00000 -0.00001 2.93389 R93 2.07567 -0.00001 -0.00004 -0.00007 -0.00011 2.07556 R94 2.06813 -0.00012 0.00011 -0.00002 0.00008 2.06822 R95 2.36402 -0.00177 -0.00008 -0.00024 -0.00031 2.36371 R96 2.41914 0.00311 -0.00047 0.00020 -0.00027 2.41887 R97 2.59128 -0.00050 0.00041 0.00002 0.00042 2.59170 R98 2.58855 -0.00103 -0.00062 -0.00007 -0.00070 2.58786 R99 2.73255 0.00149 -0.00004 0.00003 -0.00001 2.73254 R100 2.61033 0.00035 0.00024 0.00003 0.00027 2.61060 R101 2.83970 -0.00007 0.00010 0.00003 0.00013 2.83983 R102 2.75527 -0.00281 -0.00010 -0.00010 -0.00019 2.75508 R103 2.82628 -0.00088 -0.00046 0.00002 -0.00044 2.82584 R104 2.06994 0.00004 -0.00024 -0.00012 -0.00035 2.06958 R105 2.07841 -0.00003 0.00002 0.00001 0.00004 2.07845 R106 2.06807 -0.00003 0.00024 0.00011 0.00035 2.06843 R107 2.90032 0.00013 -0.00044 -0.00002 -0.00046 2.89987 R108 2.06414 -0.00002 -0.00007 0.00000 -0.00006 2.06408 R109 2.06591 0.00005 -0.00010 0.00001 -0.00009 2.06582 R110 2.06980 0.00007 -0.00001 -0.00001 -0.00002 2.06979 R111 2.07293 -0.00007 0.00001 0.00001 0.00002 2.07295 R112 2.59692 -0.00088 -0.00009 -0.00005 -0.00014 2.59677 R113 2.58026 0.00059 -0.00037 -0.00007 -0.00045 2.57981 R114 2.73678 -0.00113 0.00033 -0.00001 0.00032 2.73710 R115 2.60375 -0.00100 -0.00044 -0.00002 -0.00046 2.60329 R116 2.83902 0.00003 -0.00006 0.00003 -0.00003 2.83899 R117 2.75895 0.00093 0.00068 0.00013 0.00081 2.75976 R118 2.83050 -0.00064 -0.00035 0.00001 -0.00034 2.83016 R119 2.07537 0.00016 0.00042 0.00018 0.00059 2.07596 R120 2.07789 -0.00005 -0.00037 -0.00015 -0.00052 2.07737 R121 2.06502 0.00003 -0.00038 -0.00009 -0.00048 2.06454 R122 2.90306 -0.00012 0.00001 0.00001 0.00003 2.90309 R123 2.06240 0.00004 -0.00011 -0.00002 -0.00013 2.06227 R124 2.06590 0.00007 -0.00013 0.00001 -0.00012 2.06577 R125 2.07009 0.00001 -0.00001 -0.00001 -0.00002 2.07006 R126 2.07283 -0.00005 0.00004 0.00002 0.00007 2.07289 R127 2.58783 0.00023 0.00004 0.00009 0.00012 2.58795 R128 2.59024 -0.00008 0.00013 -0.00003 0.00010 2.59035 R129 2.75586 0.00062 -0.00022 -0.00011 -0.00032 2.75554 R130 2.58439 0.00031 -0.00009 0.00003 -0.00006 2.58432 R131 2.83474 -0.00006 0.00003 0.00005 0.00007 2.83481 R132 2.77345 -0.00076 0.00021 0.00012 0.00033 2.77378 R133 2.83642 -0.00052 -0.00041 0.00011 -0.00030 2.83612 R134 2.07815 -0.00002 -0.00002 0.00000 -0.00001 2.07814 R135 2.07721 -0.00002 0.00003 -0.00001 0.00003 2.07724 R136 2.06755 -0.00001 0.00002 -0.00000 0.00002 2.06756 R137 2.93196 -0.00058 0.00023 -0.00010 0.00014 2.93210 R138 2.07568 -0.00003 0.00020 -0.00001 0.00019 2.07586 R139 2.07515 0.00003 -0.00011 0.00000 -0.00011 2.07504 R140 2.97667 -0.00034 0.00076 -0.00008 0.00068 2.97735 R141 2.07379 0.00023 -0.00044 0.00007 -0.00037 2.07342 R142 2.07271 -0.00004 0.00005 -0.00009 -0.00003 2.07268 R143 2.36566 -0.00007 0.00039 0.00007 0.00046 2.36612 R144 2.39048 0.00086 -0.00097 -0.00016 -0.00113 2.38935 R145 2.33122 0.00011 -0.00038 -0.00018 -0.00056 2.33066 R146 2.87437 -0.00054 -0.00045 0.00000 -0.00044 2.87393 R147 2.06585 0.00056 -0.00081 -0.00018 -0.00099 2.06486 R148 2.07053 -0.00028 0.00051 0.00023 0.00074 2.07127 R149 2.07867 -0.00021 0.00063 -0.00007 0.00056 2.07923 R150 1.91528 0.00377 0.00277 0.00162 0.00439 1.91967 R151 1.90545 0.00025 0.00034 0.00021 0.00055 1.90600 R152 2.31414 -0.00046 0.00028 0.00006 0.00034 2.31448 R153 2.87784 0.00007 -0.00001 -0.00004 -0.00006 2.87778 R154 2.06597 0.00011 0.00013 0.00004 0.00016 2.06614 R155 2.06754 0.00022 -0.00011 -0.00005 -0.00016 2.06738 R156 2.07205 -0.00031 0.00001 0.00001 0.00002 2.07207 R157 1.93299 -0.00021 -0.00031 -0.00005 -0.00036 1.93263 R158 1.90718 0.00001 -0.00007 -0.00001 -0.00008 1.90710 R159 2.32298 -0.00017 -0.00031 -0.00012 -0.00043 2.32254 R160 2.87106 0.00050 0.00037 0.00011 0.00047 2.87154 R161 2.07205 -0.00050 0.00054 0.00021 0.00075 2.07280 R162 2.07483 -0.00022 0.00005 0.00004 0.00009 2.07493 R163 2.05783 0.00118 -0.00052 -0.00026 -0.00077 2.05705 R164 1.92863 0.00025 -0.00007 0.00003 -0.00005 1.92859 R165 1.91463 0.00012 0.00009 0.00002 0.00011 1.91474 A1 2.03838 0.00098 -0.00861 -0.00353 -0.01236 2.02602 A2 2.07654 -0.00104 -0.00174 -0.00093 -0.00296 2.07358 A3 2.09615 -0.00008 0.00157 0.00103 0.00236 2.09851 A4 1.91791 -0.00165 -0.00100 -0.00132 -0.00232 1.91559 A5 1.92412 0.00314 0.00178 0.00123 0.00300 1.92712 A6 1.96909 -0.00112 0.00087 -0.00037 0.00050 1.96958 A7 1.94810 -0.00055 0.00045 0.00048 0.00094 1.94903 A8 1.86185 0.00166 0.00266 0.00108 0.00373 1.86558 A9 1.84140 -0.00154 -0.00483 -0.00107 -0.00589 1.83551 A10 1.86644 0.00126 -0.00185 -0.00055 -0.00240 1.86405 A11 1.89158 -0.00065 -0.00083 0.00006 -0.00078 1.89080 A12 2.04407 -0.00028 0.00181 0.00098 0.00278 2.04686 A13 1.87236 -0.00022 0.00000 -0.00033 -0.00033 1.87203 A14 1.83479 -0.00153 -0.00153 -0.00131 -0.00283 1.83196 A15 1.94519 0.00141 0.00206 0.00093 0.00298 1.94817 A16 1.92093 -0.00179 0.00094 0.00002 0.00094 1.92188 A17 1.90743 -0.00151 -0.00194 -0.00107 -0.00300 1.90443 A18 2.06983 0.00614 0.00343 0.00211 0.00553 2.07536 A19 1.87395 0.00090 -0.00022 0.00014 -0.00009 1.87386 A20 1.82570 -0.00291 -0.00012 -0.00039 -0.00053 1.82517 A21 1.85580 -0.00115 -0.00234 -0.00092 -0.00325 1.85256 A22 1.74871 0.00296 -0.00036 0.00046 0.00009 1.74880 A23 1.85750 -0.00361 -0.00306 -0.00210 -0.00517 1.85233 A24 1.87010 0.00069 -0.00216 -0.00076 -0.00293 1.86717 A25 1.92943 -0.00006 0.00007 0.00000 0.00007 1.92951 A26 1.86398 -0.00005 -0.00010 -0.00005 -0.00015 1.86383 A27 1.93009 0.00003 0.00023 0.00009 0.00032 1.93041 A28 1.91225 0.00001 -0.00002 0.00001 -0.00001 1.91225 A29 1.92622 0.00004 -0.00026 -0.00010 -0.00036 1.92586 A30 1.90059 0.00002 0.00008 0.00006 0.00014 1.90072 A31 2.13724 0.00189 -0.00377 -0.00051 -0.00429 2.13295 A32 1.99025 -0.00205 0.00291 0.00033 0.00324 1.99348 A33 2.15072 0.00025 0.00128 -0.00002 0.00125 2.15197 A34 1.97618 0.00071 -0.00187 -0.00020 -0.00207 1.97410 A35 2.03498 0.00004 0.00071 0.00021 0.00091 2.03589 A36 2.09974 -0.00067 0.00003 0.00015 0.00018 2.09993 A37 1.93500 -0.00043 0.00026 0.00003 0.00029 1.93528 A38 1.90767 0.00105 0.00041 -0.00040 0.00001 1.90768 A39 1.97095 0.00042 0.00012 -0.00010 0.00003 1.97098 A40 1.91869 0.00011 -0.00082 0.00006 -0.00076 1.91793 A41 1.84556 -0.00019 0.00099 -0.00006 0.00094 1.84649 A42 1.88446 -0.00103 -0.00102 0.00048 -0.00054 1.88392 A43 1.91083 -0.00033 -0.00050 0.00000 -0.00050 1.91033 A44 1.91520 -0.00187 -0.00002 0.00020 0.00018 1.91538 A45 2.00574 0.00457 0.00041 -0.00044 -0.00003 2.00571 A46 1.88472 0.00033 0.00028 0.00003 0.00031 1.88503 A47 1.85882 -0.00095 -0.00064 -0.00013 -0.00077 1.85806 A48 1.88439 -0.00192 0.00046 0.00035 0.00082 1.88521 A49 1.76012 -0.00610 -0.00057 -0.00023 -0.00080 1.75932 A50 2.08654 -0.00048 0.00120 0.00022 0.00141 2.08795 A51 2.02650 0.00089 -0.00079 -0.00021 -0.00100 2.02550 A52 2.16689 -0.00050 -0.00004 -0.00018 -0.00022 2.16667 A53 2.02939 -0.00058 -0.00866 -0.00119 -0.01048 2.01891 A54 2.08477 -0.00101 -0.00540 -0.00085 -0.00693 2.07785 A55 2.11094 0.00204 0.00042 -0.00070 -0.00090 2.11004 A56 1.93267 0.00127 0.00419 0.00014 0.00433 1.93700 A57 1.92881 -0.00115 -0.00287 -0.00042 -0.00328 1.92553 A58 1.94511 -0.00098 -0.00133 -0.00023 -0.00158 1.94354 A59 1.92097 -0.00011 -0.00216 0.00001 -0.00215 1.91882 A60 1.83003 -0.00015 0.00183 0.00029 0.00213 1.83216 A61 1.90383 0.00119 0.00052 0.00025 0.00076 1.90459 A62 1.92520 -0.00076 0.00033 -0.00013 0.00020 1.92540 A63 1.89488 0.00151 0.00099 0.00031 0.00130 1.89618 A64 1.94959 -0.00153 -0.00129 -0.00041 -0.00170 1.94789 A65 1.89352 -0.00022 0.00104 0.00017 0.00121 1.89473 A66 1.87670 0.00111 0.00034 -0.00015 0.00018 1.87688 A67 1.92331 -0.00011 -0.00136 0.00022 -0.00113 1.92217 A68 1.75908 0.00121 -0.00024 0.00000 -0.00025 1.75883 A69 2.11004 0.00012 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0.00786 -2.29782 D427 -2.19483 -0.00021 0.01069 -0.00532 0.00537 -2.18946 D428 -0.07945 0.00003 0.01290 -0.00627 0.00663 -0.07282 D429 1.95726 0.00033 0.01361 -0.00614 0.00747 1.96474 D430 3.10428 -0.00087 -0.00418 0.00766 0.00348 3.10777 D431 -0.05552 -0.00006 -0.00914 0.00704 -0.00210 -0.05762 D432 0.95548 -0.00038 -0.00725 0.00865 0.00140 0.95689 D433 -2.20432 0.00043 -0.01221 0.00802 -0.00418 -2.20850 D434 -1.01600 -0.00082 -0.00640 0.00829 0.00189 -1.01411 D435 2.10738 -0.00001 -0.01136 0.00766 -0.00370 2.10368 D436 -2.71432 0.00039 -0.04311 -0.01248 -0.05559 -2.76991 D437 -0.59707 -0.00006 -0.04159 -0.01341 -0.05500 -0.65207 D438 1.48491 0.00010 -0.04557 -0.01512 -0.06070 1.42422 D439 0.42928 0.00005 -0.04351 -0.01255 -0.05606 0.37322 D440 2.54653 -0.00040 -0.04199 -0.01348 -0.05547 2.49106 D441 -1.65467 -0.00024 -0.04597 -0.01519 -0.06117 -1.71584 D442 -2.38552 0.00093 0.00615 0.00538 0.01153 -2.37399 D443 -0.25099 0.00076 0.00666 0.00564 0.01230 -0.23869 D444 1.86313 0.00061 0.00708 0.00611 0.01319 1.87632 D445 0.78391 -0.00071 0.00932 0.01126 0.02057 0.80449 D446 2.91844 -0.00089 0.00983 0.01152 0.02135 2.93979 D447 -1.25063 -0.00104 0.01025 0.01199 0.02224 -1.22839 D448 -0.93707 -0.00183 -0.00942 0.00543 -0.00399 -0.94107 D449 1.13484 -0.00029 -0.01173 0.00440 -0.00734 1.12750 D450 -3.04143 -0.00130 -0.00751 0.00582 -0.00170 -3.04313 D451 2.14058 -0.00013 -0.02177 0.00778 -0.01398 2.12660 D452 -2.07070 0.00141 -0.02408 0.00675 -0.01733 -2.08803 D453 0.03622 0.00040 -0.01986 0.00817 -0.01168 0.02453 Item Value Threshold Converged? Maximum Force 0.006141 0.002500 NO RMS Force 0.001001 0.001667 YES Maximum Displacement 0.276683 0.010000 NO RMS Displacement 0.032550 0.006667 NO Predicted change in Energy=-1.966569D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 20:56:13 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.781552 -1.638687 2.672812 2 1 0 16.443031 -2.080169 1.992834 3 6 0 14.968460 -0.554199 2.158542 4 1 0 14.586495 0.046293 2.987651 5 6 0 15.780878 0.302411 1.159849 6 1 0 16.063808 -0.359472 0.330914 7 1 0 15.119214 1.073288 0.749076 8 6 0 17.098502 0.897539 1.657234 9 1 0 17.642358 0.161356 2.250403 10 1 0 17.723835 1.150158 0.797993 11 16 0 17.051537 2.405479 2.718356 12 6 0 16.149519 3.547696 1.617006 13 1 0 15.102422 3.247179 1.526975 14 1 0 16.207776 4.537976 2.073566 15 1 0 16.620773 3.583941 0.630883 16 6 0 13.741217 -1.050374 1.360737 17 8 0 12.684836 -0.420266 1.323142 18 7 0 21.277326 10.718846 0.067621 19 1 0 21.010250 10.661118 -0.912336 20 6 0 21.085765 9.461820 0.789636 21 1 0 20.097364 9.428537 1.260071 22 6 0 21.240139 8.280142 -0.192805 23 1 0 22.257227 8.272318 -0.596540 24 1 0 21.079051 7.336091 0.336335 25 16 0 20.110523 8.321823 -1.633219 26 6 0 22.098789 9.265406 1.929689 27 8 0 21.746925 8.699410 2.967073 28 7 0 21.526122 9.456471 6.294410 29 1 0 20.530691 9.597285 6.156882 30 6 0 21.894793 8.298642 7.098802 31 1 0 22.130893 8.594685 8.128206 32 6 0 20.756755 7.263536 7.098479 33 1 0 20.587356 6.885934 6.086572 34 1 0 21.046170 6.425589 7.738788 35 16 0 19.172912 7.996297 7.690088 36 6 0 23.180236 7.635332 6.570779 37 8 0 24.056253 7.241592 7.347391 38 7 0 23.246993 7.470627 5.225867 39 1 0 22.588804 7.957959 4.613417 40 6 0 24.459292 6.941945 4.608053 41 1 0 24.869237 6.209147 5.309632 42 6 0 24.188117 6.283587 3.241567 43 1 0 23.855178 7.052614 2.542117 44 1 0 25.152060 5.925278 2.854873 45 6 0 23.183694 5.174047 3.250407 46 7 0 23.494992 3.849865 3.528789 47 1 0 24.406078 3.483358 3.760425 48 6 0 22.355485 3.111991 3.430354 49 1 0 22.307241 2.045233 3.588814 50 7 0 21.334920 3.884522 3.108400 51 6 0 21.834440 5.165142 2.995064 52 1 0 21.194215 5.999293 2.754275 53 6 0 25.449513 8.123147 4.489856 54 8 0 25.589026 8.787317 3.459084 55 26 0 19.419117 3.235837 2.856632 56 6 0 20.325989 0.028620 3.655803 57 6 0 20.057488 2.581560 -0.434212 58 6 0 18.510125 6.450782 2.044172 59 6 0 18.850795 3.899744 6.147521 60 7 0 20.070492 1.628674 1.815428 61 6 0 20.298210 0.366790 2.300596 62 6 0 20.534079 -0.582930 1.212957 63 6 0 20.523422 0.156949 0.059407 64 6 0 20.231536 1.530345 0.454317 65 6 0 20.718002 -0.354488 -1.339817 66 6 0 20.622491 -2.076675 1.379058 67 6 0 19.236255 -2.736525 1.575704 68 6 0 18.325075 -2.778845 0.319376 69 8 0 18.864511 -2.859872 -0.806234 70 8 0 17.066193 -2.770061 0.550827 71 7 0 19.288474 4.319717 1.127027 72 6 0 19.621126 3.875932 -0.127295 73 6 0 19.435539 4.922365 -1.107829 74 6 0 18.975246 6.025138 -0.414659 75 6 0 18.902547 5.626022 0.985685 76 6 0 19.708313 4.783347 -2.579086 77 6 0 18.609066 7.377626 -0.936980 78 6 0 17.549990 7.381231 -2.047463 79 7 0 18.743800 4.851288 3.897934 80 6 0 18.455149 6.095838 3.391899 81 6 0 18.109777 7.015000 4.456679 82 6 0 18.179343 6.291638 5.627018 83 6 0 18.594899 4.942800 5.251878 84 6 0 17.834418 8.476521 4.244266 85 6 0 17.930900 6.727195 7.038237 86 6 0 16.532969 7.306583 7.303108 87 7 0 19.569720 2.177166 4.563104 88 6 0 19.314920 2.629558 5.830344 89 6 0 19.611871 1.596732 6.815913 90 6 0 20.048628 0.501659 6.122879 91 6 0 20.004363 0.885105 4.706719 92 6 0 19.437003 1.759379 8.296898 93 6 0 20.487874 -0.835143 6.644847 94 6 0 19.513284 -2.008743 6.361470 95 6 0 20.050003 -3.080959 5.339402 96 8 0 19.270978 -4.042348 5.148112 97 8 0 21.174643 -2.851905 4.808934 98 1 0 20.014956 2.607687 8.691477 99 1 0 18.386021 1.936001 8.566230 100 1 0 19.762321 0.861389 8.830615 101 1 0 18.680553 8.956347 3.733738 102 1 0 16.942665 8.643051 3.623377 103 1 0 17.687104 9.005338 5.188842 104 1 0 20.532052 4.086230 -2.765888 105 1 0 18.835926 4.398773 -3.127497 106 1 0 19.985993 5.743683 -3.024867 107 1 0 20.317259 -1.372628 -1.406220 108 1 0 20.181964 0.259021 -2.073443 109 1 0 21.780403 -0.350429 -1.635308 110 1 0 19.269604 -2.542215 7.288772 111 1 0 18.555785 -1.637626 5.976156 112 1 0 16.336022 8.197938 6.701695 113 1 0 15.782328 6.551670 7.045019 114 1 0 16.408902 7.568973 8.360942 115 1 0 17.882075 6.826554 -2.928999 116 1 0 16.641165 6.899416 -1.671249 117 1 0 17.299669 8.403856 -2.355514 118 1 0 19.400618 -3.771286 1.905252 119 1 0 18.712043 -2.254487 2.406771 120 1 0 21.435741 -1.128069 6.173210 121 1 0 20.669030 -0.741133 7.723778 122 1 0 21.086885 -2.520166 0.493266 123 1 0 21.234073 -2.330048 2.253843 124 1 0 18.685740 4.091542 7.202544 125 1 0 18.230050 7.472916 1.809634 126 1 0 20.239020 2.363118 -1.481470 127 1 0 20.628824 -0.985400 3.919997 128 1 0 18.055217 5.869350 7.701255 129 1 0 18.237681 8.001239 -0.120758 130 6 0 15.353677 -2.371786 3.748687 131 8 0 14.401850 -2.026628 4.452959 132 6 0 16.148887 -3.642785 4.003824 133 1 0 15.529102 -4.318957 4.597628 134 1 0 16.440138 -4.117722 3.059906 135 1 0 17.086606 -3.475858 4.554676 136 7 0 13.973541 -2.162722 0.615001 137 1 0 14.909728 -2.551349 0.548147 138 1 0 13.275356 -2.429145 -0.062388 139 6 0 21.057254 11.920275 0.696492 140 8 0 20.937692 12.020812 1.911257 141 6 0 20.919883 13.124217 -0.225867 142 1 0 21.496715 13.955331 0.188784 143 1 0 21.245103 12.929992 -1.252202 144 1 0 19.868384 13.434664 -0.242194 145 7 0 23.365993 9.654365 1.670771 146 1 0 24.117223 9.462317 2.337625 147 1 0 23.560690 10.208890 0.850367 148 6 0 22.373359 10.527955 6.172660 149 8 0 23.542668 10.470107 6.546694 150 6 0 21.780542 11.731311 5.458837 151 1 0 21.380038 11.443081 4.479214 152 1 0 20.946857 12.151460 6.036813 153 1 0 22.557180 12.482406 5.326095 154 7 0 26.130536 8.379968 5.637877 155 1 0 25.729567 7.998483 6.495340 156 1 0 26.530427 9.308677 5.702978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336855 0.0149002 0.0133289 Leave Link 202 at Tue Apr 1 20:56:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.3612193914 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 20:56:13 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75117 LenP2D= 218436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1311 1317 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 20:56:16 2025, MaxMem= 4026531840 cpu: 61.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 20:56:16 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.005201 0.007594 0.004615 Rot= 1.000000 -0.000128 -0.000118 0.000077 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98208504097 Leave Link 401 at Tue Apr 1 20:56:27 2025, MaxMem= 4026531840 cpu: 187.1 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87213503346 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87213503346 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-03 BMatP= 5.54D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.805 Goal= None Shift= 0.000 GapD= 0.805 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.53D-05 MaxDP=8.95D-03 OVMax= 1.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.53D-05 CP: 1.00D+00 E= -5072.88158545360 Delta-E= -0.009450420137 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88158545360 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 5.54D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.465D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.463D-01 0.105D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.38D-03 DE=-9.45D-03 OVMax= 6.61D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 1.00D+00 1.07D+00 E= -5072.88146991640 Delta-E= 0.000115537197 Rises=F Damp=F DIIS: error= 8.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88158545360 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 8.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 Coeff-Com: -0.463D-01 0.689D+00 0.358D+00 Coeff-En: 0.000D+00 0.657D+00 0.343D+00 Coeff: -0.118D-01 0.665D+00 0.347D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=3.43D-03 DE= 1.16D-04 OVMax= 5.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.04D-06 CP: 1.00D+00 1.08D+00 3.42D-01 E= -5072.88171928991 Delta-E= -0.000249373508 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88171928991 IErMin= 4 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.222D-01 0.282D+00 0.224D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.415D-01 0.959D+00 Coeff: -0.222D-01 0.282D+00 0.224D+00 0.516D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=5.52D-04 DE=-2.49D-04 OVMax= 3.13D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.76D-06 CP: 1.00D+00 1.08D+00 4.54D-01 5.04D-01 E= -5072.88173083311 Delta-E= -0.000011543201 Rises=F Damp=F DIIS: error= 9.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88173083311 IErMin= 5 ErrMin= 9.53D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-06 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-02 0.104D+00 0.115D+00 0.402D+00 0.389D+00 Coeff: -0.948D-02 0.104D+00 0.115D+00 0.402D+00 0.389D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=2.82D-04 DE=-1.15D-05 OVMax= 1.75D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.09D+00 4.29D-01 6.95D-01 4.04D-01 E= -5072.88173767529 Delta-E= -0.000006842180 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88173767529 IErMin= 6 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 6.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.288D-01 0.481D-01 0.217D+00 0.302D+00 0.408D+00 Coeff: -0.329D-02 0.288D-01 0.481D-01 0.217D+00 0.302D+00 0.408D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.94D-04 DE=-6.84D-06 OVMax= 4.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 1.09D+00 4.39D-01 6.89D-01 5.15D-01 CP: 5.26D-01 E= -5072.88173843570 Delta-E= -0.000000760407 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88173843570 IErMin= 7 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.521D-02 0.204D-01 0.115D+00 0.193D+00 0.364D+00 Coeff-Com: 0.302D+00 Coeff: -0.109D-02 0.521D-02 0.204D-01 0.115D+00 0.193D+00 0.364D+00 Coeff: 0.302D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=1.34D-04 DE=-7.60D-07 OVMax= 2.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.09D+00 4.42D-01 6.85D-01 5.45D-01 CP: 5.60D-01 3.00D-01 E= -5072.88173869234 Delta-E= -0.000000256638 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88173869234 IErMin= 8 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.623D-02 0.103D-02 0.274D-01 0.683D-01 0.192D+00 Coeff-Com: 0.293D+00 0.425D+00 Coeff: 0.214D-03-0.623D-02 0.103D-02 0.274D-01 0.683D-01 0.192D+00 Coeff: 0.293D+00 0.425D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=4.35D-05 DE=-2.57D-07 OVMax= 1.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.33D-01 CP: 6.04D-01 4.50D-01 4.86D-01 E= -5072.88173877508 Delta-E= -0.000000082739 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88173877508 IErMin= 9 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.417D-02-0.163D-02 0.313D-02 0.184D-01 0.706D-01 Coeff-Com: 0.137D+00 0.249D+00 0.527D+00 Coeff: 0.234D-03-0.417D-02-0.163D-02 0.313D-02 0.184D-01 0.706D-01 Coeff: 0.137D+00 0.249D+00 0.527D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=1.07D-05 DE=-8.27D-08 OVMax= 1.74D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.09D-08 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.37D-01 CP: 6.05D-01 4.68D-01 5.61D-01 7.97D-01 E= -5072.88173877839 Delta-E= -0.000000003318 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88173877839 IErMin=10 ErrMin= 9.45D-07 ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-10 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.168D-02-0.115D-02-0.211D-02 0.106D-02 0.151D-01 Coeff-Com: 0.408D-01 0.901D-01 0.315D+00 0.542D+00 Coeff: 0.115D-03-0.168D-02-0.115D-02-0.211D-02 0.106D-02 0.151D-01 Coeff: 0.408D-01 0.901D-01 0.315D+00 0.542D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=7.47D-06 DE=-3.32D-09 OVMax= 1.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.38D-01 CP: 6.11D-01 4.72D-01 5.81D-01 9.28D-01 9.56D-01 E= -5072.88173877966 Delta-E= -0.000000001262 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88173877966 IErMin=11 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 6.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.728D-05 0.103D-03-0.266D-03-0.215D-02-0.426D-02-0.959D-02 Coeff-Com: -0.107D-01-0.108D-01 0.571D-01 0.336D+00 0.645D+00 Coeff: 0.728D-05 0.103D-03-0.266D-03-0.215D-02-0.426D-02-0.959D-02 Coeff: -0.107D-01-0.108D-01 0.571D-01 0.336D+00 0.645D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=7.96D-06 DE=-1.26D-09 OVMax= 1.54D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.38D-01 CP: 6.11D-01 4.79D-01 5.97D-01 1.02D+00 1.26D+00 CP: 1.10D+00 E= -5072.88173877958 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -5072.88173877966 IErMin=12 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-04 0.587D-03 0.192D-03-0.704D-03-0.306D-02-0.108D-01 Coeff-Com: -0.197D-01-0.345D-01-0.606D-01 0.513D-01 0.432D+00 0.645D+00 Coeff: -0.303D-04 0.587D-03 0.192D-03-0.704D-03-0.306D-02-0.108D-01 Coeff: -0.197D-01-0.345D-01-0.606D-01 0.513D-01 0.432D+00 0.645D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=7.20D-06 DE= 7.64D-11 OVMax= 1.36D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.38D-01 CP: 6.12D-01 4.82D-01 6.08D-01 1.10D+00 1.45D+00 CP: 1.56D+00 1.09D+00 E= -5072.88173878033 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88173878033 IErMin=13 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 6.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-04 0.393D-03 0.257D-03 0.420D-03-0.449D-03-0.383D-02 Coeff-Com: -0.104D-01-0.214D-01-0.730D-01-0.114D+00 0.324D-01 0.486D+00 Coeff-Com: 0.703D+00 Coeff: -0.258D-04 0.393D-03 0.257D-03 0.420D-03-0.449D-03-0.383D-02 Coeff: -0.104D-01-0.214D-01-0.730D-01-0.114D+00 0.324D-01 0.486D+00 Coeff: 0.703D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=7.11D-06 DE=-7.49D-10 OVMax= 1.31D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.38D-01 CP: 6.13D-01 4.84D-01 6.18D-01 1.16D+00 1.65D+00 CP: 1.86D+00 1.69D+00 9.42D-01 E= -5072.88173877964 Delta-E= 0.000000000684 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88173878033 IErMin=14 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 3.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-05 0.251D-04 0.129D-03 0.814D-03 0.139D-02 0.280D-02 Coeff-Com: 0.183D-02 0.335D-03-0.330D-01-0.138D+00-0.234D+00 0.712D-01 Coeff-Com: 0.678D+00 0.649D+00 Coeff: -0.688D-05 0.251D-04 0.129D-03 0.814D-03 0.139D-02 0.280D-02 Coeff: 0.183D-02 0.335D-03-0.330D-01-0.138D+00-0.234D+00 0.712D-01 Coeff: 0.678D+00 0.649D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=6.58D-06 DE= 6.84D-10 OVMax= 1.19D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.11D-09 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.38D-01 CP: 6.13D-01 4.87D-01 6.26D-01 1.21D+00 1.81D+00 CP: 2.21D+00 2.05D+00 1.57D+00 7.84D-01 E= -5072.88173878164 Delta-E= -0.000000001997 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88173878164 IErMin=15 ErrMin= 5.62D-08 ErrMax= 5.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-05-0.114D-03 0.133D-04 0.486D-03 0.123D-02 0.341D-02 Coeff-Com: 0.482D-02 0.732D-02-0.593D-03-0.660D-01-0.189D+00-0.109D+00 Coeff-Com: 0.279D+00 0.488D+00 0.581D+00 Coeff: 0.338D-05-0.114D-03 0.133D-04 0.486D-03 0.123D-02 0.341D-02 Coeff: 0.482D-02 0.732D-02-0.593D-03-0.660D-01-0.189D+00-0.109D+00 Coeff: 0.279D+00 0.488D+00 0.581D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.89D-09 MaxDP=3.18D-06 DE=-2.00D-09 OVMax= 5.55D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.30D-09 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.38D-01 CP: 6.13D-01 4.88D-01 6.30D-01 1.24D+00 1.88D+00 CP: 2.35D+00 2.28D+00 1.73D+00 1.11D+00 7.46D-01 E= -5072.88173878103 Delta-E= 0.000000000611 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.88173878164 IErMin=16 ErrMin= 2.60D-08 ErrMax= 2.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 5.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-05-0.825D-04-0.192D-04 0.152D-03 0.525D-03 0.169D-02 Coeff-Com: 0.285D-02 0.486D-02 0.698D-02-0.144D-01-0.762D-01-0.903D-01 Coeff-Com: 0.411D-01 0.185D+00 0.399D+00 0.539D+00 Coeff: 0.377D-05-0.825D-04-0.192D-04 0.152D-03 0.525D-03 0.169D-02 Coeff: 0.285D-02 0.486D-02 0.698D-02-0.144D-01-0.762D-01-0.903D-01 Coeff: 0.411D-01 0.185D+00 0.399D+00 0.539D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.06D-06 DE= 6.11D-10 OVMax= 1.82D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.21D-09 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.38D-01 CP: 6.13D-01 4.88D-01 6.30D-01 1.24D+00 1.90D+00 CP: 2.39D+00 2.35D+00 1.83D+00 1.15D+00 9.98D-01 CP: 7.85D-01 E= -5072.88173877996 Delta-E= 0.000000001073 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.88173878164 IErMin=17 ErrMin= 1.51D-08 ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05-0.220D-04-0.192D-04-0.547D-04-0.263D-04 0.101D-03 Coeff-Com: 0.465D-03 0.121D-02 0.549D-02 0.120D-01 0.822D-02-0.310D-01 Coeff-Com: -0.643D-01-0.291D-01 0.100D+00 0.398D+00 0.599D+00 Coeff: 0.162D-05-0.220D-04-0.192D-04-0.547D-04-0.263D-04 0.101D-03 Coeff: 0.465D-03 0.121D-02 0.549D-02 0.120D-01 0.822D-02-0.310D-01 Coeff: -0.643D-01-0.291D-01 0.100D+00 0.398D+00 0.599D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.37D-09 MaxDP=5.60D-07 DE= 1.07D-09 OVMax= 9.53D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.00D-10 CP: 1.00D+00 1.09D+00 4.41D-01 6.95D-01 5.38D-01 CP: 6.13D-01 4.88D-01 6.30D-01 1.24D+00 1.91D+00 CP: 2.41D+00 2.37D+00 1.86D+00 1.21D+00 1.06D+00 CP: 1.06D+00 9.10D-01 E= -5072.88173878132 Delta-E= -0.000000001361 Rises=F Damp=F DIIS: error= 7.00D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -5072.88173878164 IErMin=18 ErrMin= 7.00D-09 ErrMax= 7.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-14 BMatP= 4.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-06 0.125D-04-0.391D-05-0.707D-04-0.161D-03-0.432D-03 Coeff-Com: -0.618D-03-0.778D-03 0.636D-03 0.996D-02 0.262D-01 0.107D-01 Coeff-Com: -0.438D-01-0.669D-01-0.669D-01 0.439D-01 0.306D+00 0.783D+00 Coeff: -0.234D-06 0.125D-04-0.391D-05-0.707D-04-0.161D-03-0.432D-03 Coeff: -0.618D-03-0.778D-03 0.636D-03 0.996D-02 0.262D-01 0.107D-01 Coeff: -0.438D-01-0.669D-01-0.669D-01 0.439D-01 0.306D+00 0.783D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.56D-10 MaxDP=3.05D-07 DE=-1.36D-09 OVMax= 5.01D-07 SCF Done: E(RB3LYP) = -5072.88173878 A.U. after 18 cycles NFock= 18 Conv=0.76D-09 -V/T= 2.0158 KE= 4.994045231138D+03 PE=-4.950006956214D+04 EE= 2.067478137283D+04 Leave Link 502 at Tue Apr 1 21:03:21 2025, MaxMem= 4026531840 cpu: 7446.7 elap: 414.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 21:03:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75117 LenP2D= 218436. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 21:03:22 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 21:03:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 21:04:40 2025, MaxMem= 4026531840 cpu: 1399.8 elap: 77.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.93868158D+01 1.60095426D+00-1.32790825D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003199823 -0.000892413 0.000384560 2 1 -0.003683090 -0.000248762 0.002541836 3 6 0.000215216 0.000043231 -0.000425686 4 1 -0.000210676 -0.000569324 0.000091526 5 6 0.000240134 -0.000363758 0.001077130 6 1 -0.000064267 0.000847276 -0.000148377 7 1 -0.000053676 0.000056144 -0.000468441 8 6 0.000169656 0.000473066 -0.001003667 9 1 -0.000263392 0.000002434 0.000537862 10 1 -0.000499320 -0.000143747 0.000279708 11 16 -0.000547118 -0.000621778 -0.000342019 12 6 0.000099325 0.000236645 -0.000093137 13 1 -0.000054890 -0.000001534 0.000077906 14 1 -0.000025193 0.000049007 0.000052456 15 1 -0.000019146 0.000008631 0.000093067 16 6 -0.002479082 0.006597993 -0.001212701 17 8 -0.000225187 -0.001370774 0.000371300 18 7 0.000840033 -0.001144518 -0.000727871 19 1 0.001013583 0.000592774 0.000224524 20 6 -0.000032585 -0.000956460 -0.000009699 21 1 0.000373740 0.000492220 0.000235140 22 6 0.000418434 0.000323188 -0.000492858 23 1 0.000402760 -0.000240101 0.000124746 24 1 0.000011898 0.000143414 -0.000048932 25 16 -0.001282361 -0.000096598 0.000425936 26 6 0.000100216 0.003375775 0.001728124 27 8 0.000326007 -0.002058115 -0.000225904 28 7 -0.000664157 0.002116565 0.003990045 29 1 0.000388941 -0.000875894 -0.002059559 30 6 -0.000469873 -0.000143620 0.000356637 31 1 0.000459991 0.000548376 -0.000583966 32 6 -0.000235341 0.000188131 0.000393544 33 1 -0.000039923 -0.000104318 -0.000024428 34 1 0.000072909 -0.000050674 -0.000191872 35 16 0.000307167 -0.000120519 0.000233559 36 6 -0.000036697 0.000331461 -0.000377668 37 8 -0.000424464 -0.000783850 0.000450207 38 7 -0.000523068 -0.000003042 -0.000474719 39 1 0.000286223 0.000116854 -0.000097387 40 6 0.000268013 0.000206755 0.000425815 41 1 0.000003962 -0.000086471 -0.000107057 42 6 0.000012441 0.000052196 -0.000192030 43 1 0.000045793 -0.000017651 0.000068936 44 1 -0.000102811 0.000081972 -0.000067657 45 6 -0.000233683 0.000082764 0.000034615 46 7 0.000029422 -0.000137373 0.000412930 47 1 0.000054104 0.000035675 -0.000115992 48 6 0.000136313 0.000214345 -0.000124317 49 1 -0.000061960 0.000018824 0.000004738 50 7 0.000037499 -0.000205899 0.000081985 51 6 0.000181256 0.000067528 0.000145657 52 1 -0.000068586 0.000039836 -0.000132629 53 6 0.000245479 -0.000215386 -0.001349072 54 8 -0.000485977 0.000080404 0.000208220 55 26 -0.000258377 0.000828395 -0.000294099 56 6 0.000692831 -0.000470951 -0.000348104 57 6 0.000032696 0.000079477 -0.000418134 58 6 -0.000019086 -0.000172908 0.000151184 59 6 0.000016684 -0.000109344 0.000174962 60 7 0.001289529 -0.000452701 0.001231456 61 6 0.000129201 0.000845466 0.000998314 62 6 0.000911889 0.000357081 -0.001281676 63 6 0.000721068 -0.003470189 0.001329144 64 6 -0.001296414 0.001155203 -0.001043239 65 6 0.000129975 0.001598395 0.000016549 66 6 -0.000430278 0.000270049 0.000029195 67 6 -0.000061797 -0.000186296 -0.000253030 68 6 0.004612395 0.001064821 -0.003474296 69 8 -0.001448869 -0.000886397 0.001835695 70 8 -0.003506189 0.000418231 0.001251089 71 7 0.000308995 -0.000675522 0.000115038 72 6 -0.000198847 0.000076160 0.000143049 73 6 -0.000067347 0.000179361 0.000088326 74 6 -0.000188427 -0.000115844 0.000042128 75 6 0.000185847 0.000661613 -0.000064335 76 6 0.000091470 0.000065904 0.000054252 77 6 0.000853049 -0.000064391 -0.000340802 78 6 -0.000066879 0.000195995 -0.000147723 79 7 0.000526671 0.000121668 -0.000290292 80 6 -0.000241256 -0.000279802 -0.000316598 81 6 -0.000019025 0.000167257 -0.000113155 82 6 0.000083402 -0.000091193 0.000052452 83 6 -0.000201356 0.000046265 -0.000084564 84 6 -0.000100164 0.000010131 0.000395359 85 6 -0.000297622 0.000052049 0.000357876 86 6 0.000027723 -0.000086074 0.000001459 87 7 0.000149467 -0.000192317 -0.000088548 88 6 0.000244275 0.000346955 -0.000300034 89 6 -0.000371242 -0.000232750 0.000171133 90 6 0.000338518 0.000039908 -0.000206732 91 6 -0.000738084 -0.000236514 0.000396812 92 6 -0.000094058 -0.000064418 -0.000005602 93 6 0.000074560 -0.000154080 0.000350310 94 6 0.000316208 -0.000480563 -0.000306278 95 6 -0.002519442 0.001911036 -0.001335835 96 8 0.001036541 -0.000718307 0.000615790 97 8 0.001363679 0.000259792 -0.000182999 98 1 -0.000003877 -0.000008006 -0.000030195 99 1 0.000015252 -0.000023804 -0.000018432 100 1 -0.000007381 -0.000002548 -0.000031472 101 1 -0.000080011 0.000082433 -0.000373780 102 1 0.000107210 0.000090328 -0.000018115 103 1 -0.000057548 -0.000147174 0.000173200 104 1 0.000058514 -0.000033830 -0.000027009 105 1 0.000037157 -0.000064505 0.000078723 106 1 -0.000081472 -0.000025612 0.000022504 107 1 0.000604965 0.000082891 -0.000431458 108 1 -0.000355917 0.000365428 -0.000299718 109 1 -0.000895868 -0.000676337 0.000537753 110 1 -0.000023600 0.000334191 0.000580306 111 1 0.000002364 -0.000221884 -0.000069768 112 1 0.000030429 0.000069140 -0.000087333 113 1 -0.000022880 0.000023014 -0.000025065 114 1 0.000071855 -0.000027029 -0.000051087 115 1 0.000034809 -0.000060367 -0.000026969 116 1 -0.000109643 -0.000028630 -0.000050368 117 1 0.000037315 -0.000047131 0.000093692 118 1 -0.000256296 0.000075610 0.000494255 119 1 -0.000168727 -0.000403192 -0.000060541 120 1 -0.000111717 -0.000104795 0.000072316 121 1 0.000301034 -0.000105220 0.000030952 122 1 0.000199605 0.000144231 -0.000398628 123 1 -0.000225493 -0.000138416 -0.000069784 124 1 0.000098918 0.000032312 0.000001772 125 1 0.000082699 -0.000106275 -0.000026945 126 1 0.000059543 -0.000053082 0.000291886 127 1 -0.000640452 -0.000151322 0.000279560 128 1 0.000001324 -0.000063408 0.000012487 129 1 0.000137994 0.000100431 -0.000032776 130 6 0.001446092 0.000910834 0.000113430 131 8 -0.000337041 -0.000393752 0.000014874 132 6 0.001560166 0.000034871 -0.000089031 133 1 -0.000609582 -0.000962789 -0.000423623 134 1 -0.001151649 -0.000283085 0.000136989 135 1 -0.000605645 0.001211994 -0.000014365 136 7 0.000430692 -0.002195072 0.002047533 137 1 0.003241687 -0.002689176 -0.003119770 138 1 -0.000257249 -0.000121933 -0.000169574 139 6 -0.007110980 -0.000178896 0.001126742 140 8 0.003023485 0.000348059 -0.000335102 141 6 0.001036938 0.000797079 0.000541694 142 1 0.000280094 0.000108023 -0.000246064 143 1 0.000309847 -0.000089122 -0.000164642 144 1 0.000267263 -0.000456464 -0.000107210 145 7 0.000273044 -0.000472253 0.000684602 146 1 -0.000275443 -0.000312470 -0.000054468 147 1 -0.000010958 -0.000606908 -0.000438460 148 6 0.001296881 -0.004291444 -0.005706729 149 8 -0.000626573 0.001929984 0.001553270 150 6 -0.003840571 -0.002523171 0.000320693 151 1 0.001640016 0.000562956 -0.000126779 152 1 0.001140638 0.001201414 0.000266302 153 1 0.000487800 0.001610082 0.000478562 154 7 0.000347224 0.000351911 0.000034212 155 1 -0.000218336 -0.000010765 0.000267268 156 1 0.000256323 0.000031093 0.000009125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007110980 RMS 0.000995249 Leave Link 716 at Tue Apr 1 21:04:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007025732 RMS 0.001095472 Search for a local minimum. Step number 69 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10955D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 DE= -2.53D-04 DEPred=-1.97D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.1617D+00 1.0834D+00 Trust test= 1.29D+00 RLast= 3.61D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 ITU= 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00095 0.00117 0.00127 0.00231 Eigenvalues --- 0.00259 0.00264 0.00268 0.00316 0.00342 Eigenvalues --- 0.00352 0.00388 0.00421 0.00456 0.00495 Eigenvalues --- 0.00521 0.00546 0.00584 0.00597 0.00665 Eigenvalues --- 0.00707 0.00735 0.00779 0.00783 0.00788 Eigenvalues --- 0.00853 0.00878 0.00970 0.01029 0.01092 Eigenvalues --- 0.01170 0.01212 0.01241 0.01273 0.01304 Eigenvalues --- 0.01335 0.01375 0.01400 0.01416 0.01435 Eigenvalues --- 0.01444 0.01461 0.01482 0.01520 0.01541 Eigenvalues --- 0.01558 0.01579 0.01607 0.01615 0.01625 Eigenvalues --- 0.01674 0.01688 0.01694 0.01766 0.01841 Eigenvalues --- 0.01859 0.01900 0.01924 0.01940 0.01968 Eigenvalues --- 0.01973 0.02001 0.02021 0.02042 0.02051 Eigenvalues --- 0.02067 0.02077 0.02109 0.02135 0.02141 Eigenvalues --- 0.02153 0.02161 0.02194 0.02205 0.02241 Eigenvalues --- 0.02262 0.02307 0.02330 0.02376 0.02455 Eigenvalues --- 0.02496 0.02634 0.02663 0.02789 0.02882 Eigenvalues --- 0.02975 0.03052 0.03073 0.03335 0.03437 Eigenvalues --- 0.03531 0.03621 0.03683 0.03763 0.03884 Eigenvalues --- 0.03991 0.04199 0.04333 0.04373 0.04482 Eigenvalues --- 0.04585 0.04660 0.04740 0.04765 0.04766 Eigenvalues --- 0.04893 0.04964 0.05030 0.05061 0.05082 Eigenvalues --- 0.05156 0.05180 0.05255 0.05343 0.05345 Eigenvalues --- 0.05397 0.05404 0.05453 0.05666 0.05675 Eigenvalues --- 0.05680 0.05697 0.05708 0.05813 0.05862 Eigenvalues --- 0.05975 0.06028 0.06179 0.06282 0.06413 Eigenvalues --- 0.06540 0.06641 0.06785 0.06850 0.06880 Eigenvalues --- 0.06980 0.07014 0.07020 0.07022 0.07070 Eigenvalues --- 0.07075 0.07155 0.07177 0.07184 0.07228 Eigenvalues --- 0.07272 0.07305 0.07429 0.07475 0.07509 Eigenvalues --- 0.07535 0.07775 0.07986 0.08106 0.08225 Eigenvalues --- 0.08987 0.09201 0.09212 0.09301 0.09693 Eigenvalues --- 0.09813 0.09840 0.09903 0.10079 0.10341 Eigenvalues --- 0.10373 0.10947 0.11235 0.11631 0.11697 Eigenvalues --- 0.11992 0.12294 0.12752 0.13042 0.13227 Eigenvalues --- 0.13288 0.13374 0.13529 0.13645 0.13665 Eigenvalues --- 0.14173 0.14258 0.14293 0.14556 0.15013 Eigenvalues --- 0.15200 0.15348 0.15634 0.15784 0.15820 Eigenvalues --- 0.15848 0.15883 0.15917 0.15962 0.15971 Eigenvalues --- 0.15975 0.15986 0.15992 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16012 0.16014 0.16023 0.16034 0.16042 Eigenvalues --- 0.16054 0.16056 0.16082 0.16097 0.16134 Eigenvalues --- 0.16156 0.16231 0.16262 0.16399 0.16411 Eigenvalues --- 0.16724 0.17051 0.17451 0.17706 0.17863 Eigenvalues --- 0.17942 0.18148 0.18399 0.18690 0.18918 Eigenvalues --- 0.19047 0.19311 0.19443 0.19622 0.19954 Eigenvalues --- 0.20123 0.20525 0.20633 0.20987 0.21214 Eigenvalues --- 0.21456 0.21804 0.22308 0.22578 0.22693 Eigenvalues --- 0.22777 0.22868 0.22908 0.23028 0.23122 Eigenvalues --- 0.23493 0.23571 0.23625 0.23719 0.23755 Eigenvalues --- 0.23786 0.23821 0.24053 0.24240 0.24317 Eigenvalues --- 0.24369 0.24389 0.24639 0.24694 0.24756 Eigenvalues --- 0.24780 0.24841 0.24887 0.24904 0.24910 Eigenvalues --- 0.24930 0.24950 0.24966 0.24980 0.24985 Eigenvalues --- 0.24993 0.25019 0.25040 0.25122 0.25316 Eigenvalues --- 0.25343 0.25474 0.25624 0.26060 0.26294 Eigenvalues --- 0.26559 0.26968 0.27176 0.27411 0.27761 Eigenvalues --- 0.27964 0.28214 0.28358 0.28476 0.28539 Eigenvalues --- 0.28596 0.28667 0.28727 0.28808 0.29552 Eigenvalues --- 0.29679 0.30216 0.30439 0.30538 0.30722 Eigenvalues --- 0.31114 0.31418 0.31601 0.31772 0.31916 Eigenvalues --- 0.32156 0.32377 0.32445 0.32467 0.32518 Eigenvalues --- 0.32798 0.32839 0.33309 0.33709 0.33765 Eigenvalues --- 0.33865 0.33880 0.33893 0.33926 0.33932 Eigenvalues --- 0.33952 0.33961 0.33976 0.33983 0.33994 Eigenvalues --- 0.34006 0.34031 0.34057 0.34129 0.34149 Eigenvalues --- 0.34173 0.34179 0.34207 0.34222 0.34232 Eigenvalues --- 0.34242 0.34266 0.34270 0.34280 0.34323 Eigenvalues --- 0.34336 0.34343 0.34348 0.34360 0.34365 Eigenvalues --- 0.34376 0.34378 0.34404 0.34421 0.34423 Eigenvalues --- 0.34428 0.34438 0.34448 0.34453 0.34463 Eigenvalues --- 0.34518 0.34523 0.34535 0.34563 0.34594 Eigenvalues --- 0.34607 0.34618 0.34663 0.34673 0.34737 Eigenvalues --- 0.34741 0.34840 0.34869 0.34939 0.35025 Eigenvalues --- 0.35202 0.35422 0.35582 0.35597 0.35651 Eigenvalues --- 0.35769 0.36142 0.36288 0.36359 0.36968 Eigenvalues --- 0.37444 0.37587 0.38052 0.38087 0.38766 Eigenvalues --- 0.39262 0.39650 0.40127 0.40952 0.41283 Eigenvalues --- 0.41779 0.41998 0.42230 0.43325 0.43905 Eigenvalues --- 0.44368 0.44702 0.45042 0.45235 0.45368 Eigenvalues --- 0.45453 0.45771 0.45942 0.45999 0.46064 Eigenvalues --- 0.46148 0.46664 0.47190 0.47717 0.48301 Eigenvalues --- 0.48463 0.48600 0.48749 0.48997 0.49068 Eigenvalues --- 0.49495 0.50410 0.50841 0.51318 0.51440 Eigenvalues --- 0.52117 0.52633 0.52705 0.53043 0.54296 Eigenvalues --- 0.55524 0.58050 0.58553 0.64613 0.73567 Eigenvalues --- 0.75554 0.76695 0.82631 0.83325 0.85288 Eigenvalues --- 0.87832 0.89798 0.90837 0.91180 0.91787 Eigenvalues --- 0.92237 0.93172 1.22214 1.52399 2.17839 Eigenvalues --- 8.52816 27.80855 RFO step: Lambda=-3.51625950D-04 EMin= 4.82210912D-04 Quartic linear search produced a step of 0.34787. Iteration 1 RMS(Cart)= 0.02518886 RMS(Int)= 0.00040550 Iteration 2 RMS(Cart)= 0.00046489 RMS(Int)= 0.00003133 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003132 ITry= 1 IFail=0 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97730 -0.00387 -0.00111 -0.00235 -0.00346 1.97384 R2 2.73959 0.00131 0.00024 0.00115 0.00139 2.74097 R3 2.58970 -0.00058 0.00062 0.00036 0.00097 2.59067 R4 2.06483 -0.00017 -0.00023 0.00003 -0.00020 2.06463 R5 2.92217 0.00039 0.00101 0.00146 0.00246 2.92464 R6 2.92072 0.00044 0.00023 0.00130 0.00153 2.92225 R7 2.07463 -0.00042 -0.00024 -0.00051 -0.00075 2.07389 R8 2.07077 0.00025 -0.00017 -0.00049 -0.00066 2.07011 R9 2.88930 -0.00065 -0.00000 0.00052 0.00051 2.88982 R10 2.06110 0.00016 0.00002 0.00031 0.00032 2.06142 R11 2.06418 -0.00054 -0.00025 -0.00045 -0.00071 2.06347 R12 3.48554 -0.00025 0.00007 0.00022 0.00030 3.48584 R13 3.44908 0.00010 0.00004 0.00002 0.00006 3.44914 R14 4.74846 0.00056 0.00028 -0.00029 -0.00001 4.74845 R15 2.06563 0.00005 -0.00001 0.00002 0.00001 2.06563 R16 2.06361 0.00006 0.00003 -0.00001 0.00002 2.06363 R17 2.06649 -0.00009 -0.00002 -0.00006 -0.00008 2.06641 R18 2.32551 -0.00052 0.00046 0.00071 0.00117 2.32668 R19 2.56851 0.00536 -0.00004 0.00026 0.00022 2.56873 R20 1.92249 -0.00052 0.00016 -0.00012 0.00004 1.92253 R21 2.76321 -0.00022 0.00006 0.00013 0.00019 2.76340 R22 2.59612 0.00119 -0.00016 0.00028 0.00012 2.59623 R23 2.06953 -0.00025 0.00005 0.00006 0.00012 2.06965 R24 2.91862 0.00095 -0.00002 -0.00047 -0.00049 2.91814 R25 2.90583 0.00154 -0.00016 -0.00035 -0.00051 2.90532 R26 2.06796 0.00033 -0.00006 0.00009 0.00003 2.06799 R27 2.06765 -0.00015 0.00002 -0.00000 0.00002 2.06767 R28 3.46009 0.00221 -0.00029 -0.00043 -0.00072 3.45937 R29 3.60072 -0.00106 0.00097 0.00179 0.00276 3.60349 R30 2.33006 0.00066 -0.00023 -0.00007 -0.00030 2.32976 R31 2.55227 -0.00045 0.00035 -0.00010 0.00025 2.55253 R32 1.91751 -0.00022 0.00044 0.00023 0.00067 1.91818 R33 2.75377 0.00054 0.00074 0.00028 0.00102 2.75480 R34 2.59155 -0.00084 0.00067 0.00054 0.00121 2.59277 R35 2.07273 -0.00030 0.00021 0.00005 0.00026 2.07298 R36 2.90709 0.00008 0.00019 0.00119 0.00138 2.90847 R37 2.90990 -0.00033 -0.00041 -0.00064 -0.00105 2.90885 R38 2.06598 0.00006 -0.00014 0.00004 -0.00010 2.06588 R39 2.06656 -0.00005 -0.00001 -0.00015 -0.00016 2.06640 R40 3.48218 -0.00030 0.00026 0.00045 0.00071 3.48288 R41 3.57459 -0.00029 0.00018 0.00051 0.00069 3.57529 R42 2.33407 0.00023 -0.00010 0.00035 0.00025 2.33432 R43 2.56361 0.00008 0.00012 0.00001 0.00013 2.56374 R44 1.93252 -0.00007 -0.00000 -0.00015 -0.00015 1.93237 R45 2.75853 -0.00004 0.00022 0.00054 0.00076 2.75929 R46 2.06773 -0.00001 0.00000 0.00004 0.00004 2.06776 R47 2.91181 -0.00099 -0.00006 0.00005 -0.00001 2.91180 R48 2.92129 0.00034 0.00006 0.00009 0.00015 2.92144 R49 2.06273 -0.00007 0.00001 -0.00007 -0.00006 2.06267 R50 2.07621 -0.00009 0.00001 -0.00007 -0.00006 2.07615 R51 2.82830 -0.00029 0.00004 0.00000 0.00004 2.82834 R52 2.62384 0.00035 -0.00003 -0.00004 -0.00007 2.62377 R53 2.59503 -0.00101 0.00004 0.00001 0.00005 2.59508 R54 1.90671 0.00001 0.00000 -0.00000 0.00000 1.90672 R55 2.57213 0.00070 0.00003 -0.00003 0.00001 2.57213 R56 2.04004 -0.00002 0.00000 0.00001 0.00001 2.04005 R57 2.49416 0.00018 0.00000 -0.00002 -0.00002 2.49414 R58 2.60642 -0.00072 0.00000 0.00004 0.00004 2.60646 R59 3.85174 -0.00019 0.00044 0.00092 0.00136 3.85311 R60 2.03852 0.00010 -0.00003 -0.00001 -0.00004 2.03848 R61 2.33217 -0.00019 -0.00009 -0.00021 -0.00030 2.33187 R62 2.56871 0.00053 0.00017 0.00014 0.00032 2.56902 R63 3.82237 -0.00028 0.00033 0.00029 0.00062 3.82299 R64 3.86512 -0.00080 0.00059 0.00061 0.00120 3.86632 R65 3.84969 0.00003 -0.00012 -0.00016 -0.00027 3.84941 R66 3.80559 -0.00045 -0.00042 -0.00008 -0.00049 3.80509 R67 2.64002 0.00013 0.00012 -0.00002 0.00011 2.64012 R68 2.63306 0.00078 -0.00002 -0.00007 -0.00009 2.63296 R69 2.06123 0.00003 -0.00012 -0.00024 -0.00036 2.06087 R70 2.62177 0.00081 0.00000 -0.00030 -0.00030 2.62147 R71 2.64562 -0.00003 0.00001 -0.00002 -0.00000 2.64562 R72 2.05052 -0.00026 0.00002 -0.00010 -0.00008 2.05044 R73 2.64198 -0.00174 0.00018 0.00025 0.00043 2.64241 R74 2.63573 -0.00254 -0.00006 -0.00002 -0.00008 2.63565 R75 2.05121 -0.00012 0.00003 -0.00005 -0.00002 2.05119 R76 2.64266 0.00059 -0.00007 0.00007 -0.00001 2.64265 R77 2.62487 0.00063 0.00004 -0.00013 -0.00008 2.62479 R78 2.05025 -0.00001 -0.00000 -0.00004 -0.00004 2.05021 R79 2.59078 -0.00058 -0.00000 -0.00031 -0.00032 2.59047 R80 2.59673 0.00103 -0.00004 0.00025 0.00021 2.59693 R81 2.76479 0.00163 -0.00021 0.00014 -0.00007 2.76472 R82 2.58983 -0.00106 0.00018 -0.00042 -0.00024 2.58958 R83 2.84508 -0.00050 0.00029 0.00013 0.00042 2.84550 R84 2.75626 0.00042 0.00001 0.00076 0.00078 2.75703 R85 2.83916 -0.00037 0.00003 -0.00017 -0.00014 2.83901 R86 2.07148 -0.00027 -0.00010 -0.00004 -0.00014 2.07135 R87 2.07176 0.00058 -0.00015 -0.00008 -0.00023 2.07153 R88 2.08387 -0.00101 0.00018 -0.00032 -0.00013 2.08374 R89 2.92494 0.00068 0.00010 0.00004 0.00015 2.92509 R90 2.06748 0.00035 -0.00006 0.00010 0.00004 2.06752 R91 2.07309 -0.00015 0.00007 0.00000 0.00007 2.07316 R92 2.93389 0.00050 -0.00000 -0.00014 -0.00015 2.93374 R93 2.07556 0.00004 -0.00004 -0.00009 -0.00012 2.07543 R94 2.06822 -0.00014 0.00003 0.00004 0.00007 2.06829 R95 2.36371 -0.00222 -0.00011 -0.00017 -0.00027 2.36344 R96 2.41887 0.00368 -0.00009 -0.00027 -0.00036 2.41851 R97 2.59170 -0.00049 0.00015 0.00006 0.00020 2.59190 R98 2.58786 -0.00127 -0.00024 -0.00013 -0.00038 2.58748 R99 2.73254 0.00178 -0.00000 -0.00028 -0.00029 2.73225 R100 2.61060 0.00045 0.00009 0.00015 0.00024 2.61084 R101 2.83983 -0.00010 0.00005 0.00005 0.00010 2.83993 R102 2.75508 -0.00338 -0.00007 0.00009 0.00002 2.75510 R103 2.82584 -0.00112 -0.00015 -0.00036 -0.00052 2.82532 R104 2.06958 0.00007 -0.00012 -0.00007 -0.00019 2.06939 R105 2.07845 -0.00005 0.00001 -0.00001 0.00001 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0.00074 -0.00201 -0.00457 -0.00657 -0.03976 D373 -3.13931 0.00051 -0.00113 -0.00308 -0.00419 3.13969 D374 -1.14562 0.00249 -0.00069 -0.00255 -0.00324 -1.14886 D375 1.01417 0.00122 0.00037 -0.00214 -0.00177 1.01240 D376 3.11453 0.00165 0.00001 -0.00251 -0.00250 3.11202 D377 1.96717 0.00209 0.00038 0.00127 0.00164 1.96881 D378 -2.15623 0.00082 0.00144 0.00167 0.00311 -2.15312 D379 -0.05587 0.00125 0.00108 0.00130 0.00237 -0.05350 D380 1.16989 -0.00150 0.00103 -0.00003 0.00099 1.17088 D381 -3.02922 -0.00150 0.00107 0.00014 0.00121 -3.02801 D382 -0.94905 -0.00147 0.00093 0.00004 0.00096 -0.94810 D383 -1.05948 0.00121 -0.00018 -0.00097 -0.00115 -1.06063 D384 1.02460 0.00121 -0.00014 -0.00080 -0.00093 1.02367 D385 3.10476 0.00124 -0.00029 -0.00090 -0.00118 3.10358 D386 3.10632 0.00026 0.00016 -0.00060 -0.00044 3.10588 D387 -1.09278 0.00026 0.00020 -0.00043 -0.00023 -1.09301 D388 0.98738 0.00029 0.00005 -0.00053 -0.00048 0.98690 D389 0.04867 0.00004 0.00077 0.00128 0.00205 0.05071 D390 -3.08189 0.00003 0.00098 0.00138 0.00235 -3.07954 D391 -3.14065 0.00017 -0.00015 -0.00061 -0.00076 -3.14140 D392 0.01198 0.00016 0.00006 -0.00050 -0.00045 0.01153 D393 -0.09431 -0.00041 -0.00055 0.00052 -0.00002 -0.09434 D394 3.07805 -0.00030 -0.00049 -0.00073 -0.00121 3.07683 D395 3.09552 -0.00058 0.00038 0.00242 0.00280 3.09832 D396 -0.01530 -0.00047 0.00043 0.00117 0.00161 -0.01370 D397 -3.13477 0.00022 -0.00034 -0.00028 -0.00062 -3.13539 D398 0.01697 0.00002 -0.00015 0.00032 0.00018 0.01715 D399 -0.00408 0.00022 -0.00055 -0.00038 -0.00093 -0.00501 D400 -3.13553 0.00003 -0.00035 0.00022 -0.00013 -3.13566 D401 -0.00512 -0.00048 0.00076 0.00104 0.00180 -0.00332 D402 3.13995 -0.00056 0.00182 0.00303 0.00485 -3.13839 D403 3.12577 -0.00027 0.00055 0.00040 0.00096 3.12673 D404 -0.01235 -0.00036 0.00161 0.00239 0.00401 -0.00834 D405 -1.00327 0.00012 0.00017 0.00056 0.00073 -1.00254 D406 1.09124 0.00013 0.00017 0.00062 0.00079 1.09203 D407 -3.10319 0.00012 0.00030 0.00081 0.00111 -3.10208 D408 2.15076 -0.00012 0.00041 0.00130 0.00170 2.15246 D409 -2.03792 -0.00010 0.00041 0.00136 0.00176 -2.03615 D410 0.05084 -0.00012 0.00054 0.00155 0.00209 0.05293 D411 -3.09817 0.00069 -0.00072 -0.00266 -0.00338 -3.10155 D412 0.01300 0.00061 -0.00078 -0.00142 -0.00220 0.01079 D413 0.04012 0.00078 -0.00173 -0.00455 -0.00627 0.03385 D414 -3.13190 0.00070 -0.00178 -0.00331 -0.00509 -3.13699 D415 1.90274 0.00103 -0.00002 0.00216 0.00215 1.90488 D416 -2.31039 0.00011 0.00035 0.00261 0.00295 -2.30744 D417 -0.26335 0.00007 0.00065 0.00312 0.00378 -0.25957 D418 -1.23476 0.00093 0.00123 0.00450 0.00573 -1.22902 D419 0.83529 0.00001 0.00159 0.00495 0.00654 0.84184 D420 2.88234 -0.00004 0.00190 0.00546 0.00736 2.88970 D421 1.94673 -0.00118 0.00241 0.00657 0.00898 1.95571 D422 -2.21982 -0.00089 0.00285 0.00788 0.01073 -2.20909 D423 -0.18226 -0.00056 0.00314 0.00805 0.01119 -0.17107 D424 -0.16884 -0.00040 0.00200 0.00608 0.00809 -0.16075 D425 1.94780 -0.00012 0.00244 0.00739 0.00983 1.95763 D426 -2.29782 0.00022 0.00273 0.00756 0.01029 -2.28753 D427 -2.18946 -0.00022 0.00187 0.00604 0.00791 -2.18155 D428 -0.07282 0.00006 0.00231 0.00735 0.00966 -0.06317 D429 1.96474 0.00040 0.00260 0.00751 0.01011 1.97485 D430 3.10777 -0.00112 0.00121 -0.00853 -0.00732 3.10044 D431 -0.05762 0.00004 -0.00073 -0.00888 -0.00961 -0.06723 D432 0.95689 -0.00053 0.00049 -0.00985 -0.00936 0.94753 D433 -2.20850 0.00064 -0.00146 -0.01019 -0.01165 -2.22015 D434 -1.01411 -0.00109 0.00066 -0.00923 -0.00857 -1.02268 D435 2.10368 0.00007 -0.00129 -0.00957 -0.01086 2.09282 D436 -2.76991 0.00048 -0.01934 -0.01121 -0.03055 -2.80046 D437 -0.65207 -0.00018 -0.01913 -0.01097 -0.03010 -0.68217 D438 1.42422 0.00012 -0.02111 -0.01209 -0.03320 1.39102 D439 0.37322 0.00018 -0.01950 -0.01322 -0.03272 0.34050 D440 2.49106 -0.00048 -0.01930 -0.01297 -0.03227 2.45879 D441 -1.71584 -0.00018 -0.02128 -0.01409 -0.03537 -1.75121 D442 -2.37399 0.00115 0.00401 -0.00932 -0.00531 -2.37930 D443 -0.23869 0.00095 0.00428 -0.00985 -0.00557 -0.24426 D444 1.87632 0.00078 0.00459 -0.01118 -0.00659 1.86972 D445 0.80449 -0.00091 0.00716 -0.02797 -0.02082 0.78367 D446 2.93979 -0.00111 0.00743 -0.02850 -0.02107 2.91871 D447 -1.22839 -0.00128 0.00773 -0.02983 -0.02210 -1.25049 D448 -0.94107 -0.00196 -0.00139 -0.06874 -0.07013 -1.01119 D449 1.12750 -0.00025 -0.00255 -0.06613 -0.06870 1.05880 D450 -3.04313 -0.00150 -0.00059 -0.06315 -0.06374 -3.10687 D451 2.12660 -0.00013 -0.00486 -0.07737 -0.08222 2.04437 D452 -2.08803 0.00158 -0.00603 -0.07477 -0.08080 -2.16882 D453 0.02453 0.00033 -0.00406 -0.07178 -0.07584 -0.05131 Item Value Threshold Converged? Maximum Force 0.007026 0.002500 NO RMS Force 0.001095 0.001667 YES Maximum Displacement 0.198526 0.010000 NO RMS Displacement 0.025158 0.006667 NO Predicted change in Energy=-2.256181D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 21:04:41 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.769958 -1.655181 2.702816 2 1 0 16.433447 -2.102891 2.031740 3 6 0 14.964294 -0.573023 2.170204 4 1 0 14.572663 0.029575 2.993112 5 6 0 15.788164 0.283461 1.178791 6 1 0 16.076922 -0.378116 0.352148 7 1 0 15.130894 1.054989 0.763147 8 6 0 17.102953 0.874561 1.689146 9 1 0 17.627086 0.146763 2.310083 10 1 0 17.747431 1.100340 0.837086 11 16 0 17.053199 2.407499 2.713977 12 6 0 16.165527 3.528476 1.579593 13 1 0 15.117870 3.230555 1.487429 14 1 0 16.224369 4.528156 2.015132 15 1 0 16.645030 3.541167 0.596916 16 6 0 13.744838 -1.067200 1.357784 17 8 0 12.691392 -0.431412 1.313686 18 7 0 21.300821 10.729182 0.055807 19 1 0 21.033073 10.669004 -0.923842 20 6 0 21.095819 9.478210 0.784813 21 1 0 20.107325 9.459142 1.255987 22 6 0 21.235038 8.289740 -0.191274 23 1 0 22.251345 8.268513 -0.596534 24 1 0 21.064771 7.350424 0.343413 25 16 0 20.101904 8.336987 -1.628267 26 6 0 22.107671 9.274313 1.924233 27 8 0 21.750613 8.714239 2.962864 28 7 0 21.503374 9.450427 6.288213 29 1 0 20.504271 9.585591 6.170446 30 6 0 21.885250 8.301977 7.100827 31 1 0 22.118383 8.606409 8.128604 32 6 0 20.755840 7.256422 7.109127 33 1 0 20.582653 6.876547 6.098770 34 1 0 21.056067 6.421996 7.748910 35 16 0 19.170109 7.977212 7.711455 36 6 0 23.175116 7.646143 6.575885 37 8 0 24.051214 7.257995 7.355427 38 7 0 23.245390 7.479762 5.231287 39 1 0 22.587240 7.964747 4.617063 40 6 0 24.458475 6.949058 4.615802 41 1 0 24.866921 6.217044 5.319102 42 6 0 24.187523 6.288925 3.250134 43 1 0 23.854104 7.057250 2.550191 44 1 0 25.151628 5.930882 2.863688 45 6 0 23.183611 5.178888 3.258547 46 7 0 23.495598 3.854334 3.534203 47 1 0 24.406584 3.488081 3.766638 48 6 0 22.356743 3.115828 3.432959 49 1 0 22.309211 2.048705 3.589207 50 7 0 21.335948 3.888169 3.111317 51 6 0 21.834738 5.169367 3.001081 52 1 0 21.194494 6.003468 2.760265 53 6 0 25.451390 8.127798 4.494607 54 8 0 25.590448 8.790521 3.463030 55 26 0 19.420797 3.237505 2.853912 56 6 0 20.332653 0.029834 3.644338 57 6 0 20.057019 2.591950 -0.439336 58 6 0 18.514074 6.455468 2.050363 59 6 0 18.849597 3.891458 6.146037 60 7 0 20.075867 1.634278 1.808332 61 6 0 20.304289 0.371331 2.289921 62 6 0 20.535990 -0.576403 1.199707 63 6 0 20.521988 0.165595 0.047709 64 6 0 20.232868 1.538911 0.446427 65 6 0 20.709678 -0.343187 -1.353341 66 6 0 20.619157 -2.071168 1.361287 67 6 0 19.231586 -2.726476 1.564217 68 6 0 18.309753 -2.763245 0.315604 69 8 0 18.837322 -2.827098 -0.816555 70 8 0 17.053952 -2.768786 0.562327 71 7 0 19.291458 4.326873 1.126909 72 6 0 19.622158 3.886031 -0.129084 73 6 0 19.434160 4.934364 -1.106902 74 6 0 18.974191 6.035425 -0.410548 75 6 0 18.905453 5.633330 0.989156 76 6 0 19.704923 4.799597 -2.578980 77 6 0 18.602920 7.387228 -0.930261 78 6 0 17.543106 7.389840 -2.039775 79 7 0 18.744026 4.849541 3.899272 80 6 0 18.458768 6.096392 3.396940 81 6 0 18.115369 7.013249 4.464725 82 6 0 18.181953 6.285928 5.632652 83 6 0 18.594427 4.937088 5.253200 84 6 0 17.853133 8.477656 4.255116 85 6 0 17.929193 6.713949 7.045267 86 6 0 16.530827 7.292692 7.308988 87 7 0 19.569922 2.173863 4.557111 88 6 0 19.315034 2.622603 5.825663 89 6 0 19.613817 1.587786 6.808467 90 6 0 20.050671 0.494695 6.112520 91 6 0 20.007013 0.882210 4.697291 92 6 0 19.439504 1.746433 8.289967 93 6 0 20.486479 -0.845272 6.628727 94 6 0 19.509978 -2.014402 6.332905 95 6 0 20.053408 -3.088277 5.315839 96 8 0 19.274921 -4.049898 5.121712 97 8 0 21.179755 -2.859458 4.789973 98 1 0 20.016032 2.594981 8.686074 99 1 0 18.388391 1.920201 8.560657 100 1 0 19.767353 0.847914 8.821261 101 1 0 18.724750 8.960160 3.791401 102 1 0 16.994054 8.651497 3.592090 103 1 0 17.659554 8.998039 5.195898 104 1 0 20.521179 4.094899 -2.769552 105 1 0 18.828404 4.427346 -3.129310 106 1 0 19.992371 5.759455 -3.019809 107 1 0 20.297226 -1.356396 -1.422231 108 1 0 20.182385 0.279410 -2.085466 109 1 0 21.772281 -0.352492 -1.647722 110 1 0 19.251253 -2.547308 7.256192 111 1 0 18.559424 -1.638783 5.934915 112 1 0 16.336219 8.188123 6.712923 113 1 0 15.780665 6.539882 7.043517 114 1 0 16.403408 7.548198 8.368116 115 1 0 17.876168 6.838261 -2.922846 116 1 0 16.636018 6.904444 -1.663936 117 1 0 17.289481 8.412391 -2.345296 118 1 0 19.393980 -3.762436 1.890741 119 1 0 18.714103 -2.245162 2.399954 120 1 0 21.436633 -1.137047 6.160734 121 1 0 20.661615 -0.758682 7.709212 122 1 0 21.076710 -2.514021 0.471595 123 1 0 21.234757 -2.329458 2.231852 124 1 0 18.684852 4.080312 7.201619 125 1 0 18.236403 7.478985 1.819077 126 1 0 20.235187 2.375221 -1.487481 127 1 0 20.639243 -0.983659 3.905420 128 1 0 18.050249 5.852121 7.703563 129 1 0 18.231443 8.009445 -0.113062 130 6 0 15.343623 -2.369969 3.792196 131 8 0 14.398948 -2.008343 4.497450 132 6 0 16.129554 -3.644025 4.058666 133 1 0 15.521752 -4.294197 4.692239 134 1 0 16.382746 -4.149567 3.119513 135 1 0 17.089084 -3.476128 4.570966 136 7 0 13.968239 -2.194753 0.632217 137 1 0 14.904630 -2.588817 0.564370 138 1 0 13.269142 -2.457786 -0.046009 139 6 0 21.094547 11.936702 0.677788 140 8 0 20.986126 12.047126 1.892732 141 6 0 20.979030 13.137620 -0.251483 142 1 0 21.560790 13.964830 0.164026 143 1 0 21.312230 12.933859 -1.273463 144 1 0 19.931003 13.458612 -0.280216 145 7 0 23.377720 9.654367 1.665335 146 1 0 24.125738 9.463617 2.336007 147 1 0 23.575370 10.210647 0.846861 148 6 0 22.335097 10.534964 6.167839 149 8 0 23.505743 10.494539 6.539376 150 6 0 21.729482 11.725669 5.443675 151 1 0 21.407086 11.438393 4.435218 152 1 0 20.841801 12.097056 5.972015 153 1 0 22.477831 12.513089 5.371524 154 7 0 26.133232 8.386265 5.641969 155 1 0 25.730801 8.007570 6.500031 156 1 0 26.533308 9.315072 5.705132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336921 0.0148799 0.0133098 Leave Link 202 at Tue Apr 1 21:04:41 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18752.7676814778 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 21:04:41 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75077 LenP2D= 218319. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1311 1317 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 21:04:44 2025, MaxMem= 4026531840 cpu: 60.3 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 21:04:45 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001671 0.000932 0.011371 Rot= 1.000000 -0.000183 -0.000189 -0.000054 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98202035167 Leave Link 401 at Tue Apr 1 21:04:55 2025, MaxMem= 4026531840 cpu: 187.6 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87686361057 DIIS: error= 2.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87686361057 IErMin= 1 ErrMin= 2.30D-03 ErrMax= 2.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.804 Goal= None Shift= 0.000 GapD= 0.804 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.75D-05 MaxDP=8.58D-03 OVMax= 8.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.75D-05 CP: 1.00D+00 E= -5072.88191044944 Delta-E= -0.005046838869 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88191044944 IErMin= 2 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.709D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.707D-01 0.107D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.15D-03 DE=-5.05D-03 OVMax= 2.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.08D+00 E= -5072.88193448935 Delta-E= -0.000024039902 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88193448935 IErMin= 3 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 3.70D-05 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01 Coeff-Com: -0.481D-01 0.625D+00 0.423D+00 Coeff-En: 0.000D+00 0.284D+00 0.716D+00 Coeff: -0.206D-01 0.430D+00 0.591D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.15D-03 DE=-2.40D-05 OVMax= 4.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.37D-06 CP: 1.00D+00 1.09D+00 2.41D-01 E= -5072.88193880311 Delta-E= -0.000004313766 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88193880311 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 3.70D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.228D-01 0.273D+00 0.430D+00 0.319D+00 Coeff-En: 0.000D+00 0.000D+00 0.480D+00 0.520D+00 Coeff: -0.228D-01 0.273D+00 0.430D+00 0.319D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=5.78D-04 DE=-4.31D-06 OVMax= 2.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 1.09D+00 5.78D-01 3.56D-01 E= -5072.88197491884 Delta-E= -0.000036115729 Rises=F Damp=F DIIS: error= 7.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88197491884 IErMin= 5 ErrMin= 7.11D-05 ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 3.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.119D+00 0.293D+00 0.276D+00 0.322D+00 Coeff: -0.107D-01 0.119D+00 0.293D+00 0.276D+00 0.322D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.33D-04 DE=-3.61D-05 OVMax= 6.50D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.09D+00 5.76D-01 4.48D-01 5.47D-01 E= -5072.88197751819 Delta-E= -0.000002599347 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88197751819 IErMin= 6 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.337D-01 0.153D+00 0.168D+00 0.301D+00 0.348D+00 Coeff: -0.352D-02 0.337D-01 0.153D+00 0.168D+00 0.301D+00 0.348D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.68D-07 MaxDP=2.05D-04 DE=-2.60D-06 OVMax= 4.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.47D-07 CP: 1.00D+00 1.09D+00 5.74D-01 4.95D-01 5.73D-01 CP: 5.64D-01 E= -5072.88197819703 Delta-E= -0.000000678843 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88197819703 IErMin= 7 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03-0.329D-02 0.515D-01 0.694D-01 0.167D+00 0.289D+00 Coeff-Com: 0.427D+00 Coeff: -0.171D-03-0.329D-02 0.515D-01 0.694D-01 0.167D+00 0.289D+00 Coeff: 0.427D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=9.74D-05 DE=-6.79D-07 OVMax= 2.31D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.09D+00 5.87D-01 4.84D-01 6.63D-01 CP: 7.09D-01 7.27D-01 E= -5072.88197841781 Delta-E= -0.000000220778 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88197841781 IErMin= 8 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-03-0.132D-01-0.945D-02-0.976D-03 0.309D-01 0.109D+00 Coeff-Com: 0.322D+00 0.561D+00 Coeff: 0.957D-03-0.132D-01-0.945D-02-0.976D-03 0.309D-01 0.109D+00 Coeff: 0.322D+00 0.561D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=9.05D-05 DE=-2.21D-07 OVMax= 1.51D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.09D+00 5.88D-01 5.01D-01 6.83D-01 CP: 8.06D-01 1.04D+00 1.13D+00 E= -5072.88197851770 Delta-E= -0.000000099895 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88197851770 IErMin= 9 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-03-0.436D-02-0.249D-01-0.286D-01-0.535D-01-0.693D-01 Coeff-Com: -0.333D-01 0.241D+00 0.972D+00 Coeff: 0.488D-03-0.436D-02-0.249D-01-0.286D-01-0.535D-01-0.693D-01 Coeff: -0.333D-01 0.241D+00 0.972D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=1.23D-04 DE=-9.99D-08 OVMax= 1.98D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.09D+00 5.91D-01 5.11D-01 7.34D-01 CP: 9.32D-01 1.34D+00 1.70D+00 1.34D+00 E= -5072.88197858316 Delta-E= -0.000000065458 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88197858316 IErMin=10 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.379D-02-0.172D-01-0.257D-01-0.677D-01-0.127D+00 Coeff-Com: -0.219D+00-0.101D+00 0.901D+00 0.652D+00 Coeff: -0.108D-03 0.379D-02-0.172D-01-0.257D-01-0.677D-01-0.127D+00 Coeff: -0.219D+00-0.101D+00 0.901D+00 0.652D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=1.05D-04 DE=-6.55D-08 OVMax= 1.64D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 8.90D-08 CP: 1.00D+00 1.09D+00 5.94D-01 5.19D-01 7.72D-01 CP: 1.04D+00 1.60D+00 2.14D+00 2.05D+00 6.28D-01 E= -5072.88197861874 Delta-E= -0.000000035579 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88197861874 IErMin=11 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 6.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-03 0.492D-02-0.585D-02-0.117D-01-0.392D-01-0.840D-01 Coeff-Com: -0.178D+00-0.175D+00 0.417D+00 0.568D+00 0.504D+00 Coeff: -0.267D-03 0.492D-02-0.585D-02-0.117D-01-0.392D-01-0.840D-01 Coeff: -0.178D+00-0.175D+00 0.417D+00 0.568D+00 0.504D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=4.93D-05 DE=-3.56D-08 OVMax= 8.36D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.41D-08 CP: 1.00D+00 1.09D+00 5.95D-01 5.24D-01 7.88D-01 CP: 1.09D+00 1.72D+00 2.38D+00 2.29D+00 1.05D+00 CP: 6.06D-01 E= -5072.88197862744 Delta-E= -0.000000008695 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88197862744 IErMin=12 ErrMin= 5.31D-07 ErrMax= 5.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.262D-02-0.485D-03-0.273D-02-0.131D-01-0.320D-01 Coeff-Com: -0.772D-01-0.987D-01 0.991D-01 0.255D+00 0.351D+00 0.517D+00 Coeff: -0.163D-03 0.262D-02-0.485D-03-0.273D-02-0.131D-01-0.320D-01 Coeff: -0.772D-01-0.987D-01 0.991D-01 0.255D+00 0.351D+00 0.517D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=1.42D-05 DE=-8.69D-09 OVMax= 2.66D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.09D+00 5.96D-01 5.25D-01 7.92D-01 CP: 1.10D+00 1.75D+00 2.45D+00 2.39D+00 1.06D+00 CP: 8.16D-01 7.46D-01 E= -5072.88197862811 Delta-E= -0.000000000677 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88197862811 IErMin=13 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 5.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.540D-03 0.121D-02 0.119D-02 0.114D-02-0.256D-03 Coeff-Com: -0.686D-02-0.233D-01-0.422D-01 0.293D-01 0.114D+00 0.373D+00 Coeff-Com: 0.552D+00 Coeff: -0.448D-04 0.540D-03 0.121D-02 0.119D-02 0.114D-02-0.256D-03 Coeff: -0.686D-02-0.233D-01-0.422D-01 0.293D-01 0.114D+00 0.373D+00 Coeff: 0.552D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=6.51D-06 DE=-6.77D-10 OVMax= 1.24D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.09D+00 5.96D-01 5.25D-01 7.94D-01 CP: 1.11D+00 1.77D+00 2.47D+00 2.42D+00 1.10D+00 CP: 8.50D-01 9.95D-01 8.56D-01 E= -5072.88197862844 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88197862844 IErMin=14 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.389D-03 0.905D-03 0.151D-02 0.432D-02 0.876D-02 Coeff-Com: 0.171D-01 0.124D-01-0.538D-01-0.526D-01-0.247D-01 0.930D-01 Coeff-Com: 0.354D+00 0.640D+00 Coeff: 0.165D-04-0.389D-03 0.905D-03 0.151D-02 0.432D-02 0.876D-02 Coeff: 0.171D-01 0.124D-01-0.538D-01-0.526D-01-0.247D-01 0.930D-01 Coeff: 0.354D+00 0.640D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=3.70D-06 DE=-3.31D-10 OVMax= 6.61D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.00D-09 CP: 1.00D+00 1.09D+00 5.96D-01 5.25D-01 7.95D-01 CP: 1.11D+00 1.77D+00 2.48D+00 2.43D+00 1.13D+00 CP: 8.99D-01 1.09D+00 1.13D+00 1.05D+00 E= -5072.88197862820 Delta-E= 0.000000000247 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88197862844 IErMin=15 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04-0.424D-03 0.243D-03 0.649D-03 0.253D-02 0.599D-02 Coeff-Com: 0.135D-01 0.155D-01-0.228D-01-0.443D-01-0.520D-01-0.536D-01 Coeff-Com: 0.678D-01 0.428D+00 0.639D+00 Coeff: 0.246D-04-0.424D-03 0.243D-03 0.649D-03 0.253D-02 0.599D-02 Coeff: 0.135D-01 0.155D-01-0.228D-01-0.443D-01-0.520D-01-0.536D-01 Coeff: 0.678D-01 0.428D+00 0.639D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.79D-09 MaxDP=2.47D-06 DE= 2.47D-10 OVMax= 4.80D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.83D-09 CP: 1.00D+00 1.09D+00 5.96D-01 5.25D-01 7.95D-01 CP: 1.11D+00 1.77D+00 2.48D+00 2.44D+00 1.13D+00 CP: 9.26D-01 1.18D+00 1.28D+00 1.46D+00 1.11D+00 E= -5072.88197862800 Delta-E= 0.000000000193 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88197862844 IErMin=16 ErrMin= 9.28D-08 ErrMax= 9.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-05-0.865D-04-0.340D-03-0.393D-03-0.623D-03-0.655D-03 Coeff-Com: 0.491D-05 0.420D-02 0.143D-01-0.188D-02-0.245D-01-0.923D-01 Coeff-Com: -0.156D+00-0.534D-01 0.474D+00 0.838D+00 Coeff: 0.865D-05-0.865D-04-0.340D-03-0.393D-03-0.623D-03-0.655D-03 Coeff: 0.491D-05 0.420D-02 0.143D-01-0.188D-02-0.245D-01-0.923D-01 Coeff: -0.156D+00-0.534D-01 0.474D+00 0.838D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.01D-09 MaxDP=2.96D-06 DE= 1.93D-10 OVMax= 5.89D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.28D-09 CP: 1.00D+00 1.09D+00 5.96D-01 5.26D-01 7.95D-01 CP: 1.11D+00 1.77D+00 2.48D+00 2.45D+00 1.14D+00 CP: 9.49D-01 1.26D+00 1.47D+00 1.81D+00 1.67D+00 CP: 1.22D+00 E= -5072.88197862882 Delta-E= -0.000000000819 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -5072.88197862882 IErMin=17 ErrMin= 4.24D-08 ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 4.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-05 0.990D-04-0.308D-03-0.487D-03-0.130D-02-0.263D-02 Coeff-Com: -0.492D-02-0.296D-02 0.175D-01 0.149D-01 0.332D-02-0.395D-01 Coeff-Com: -0.125D+00-0.191D+00 0.732D-01 0.528D+00 0.732D+00 Coeff: -0.329D-05 0.990D-04-0.308D-03-0.487D-03-0.130D-02-0.263D-02 Coeff: -0.492D-02-0.296D-02 0.175D-01 0.149D-01 0.332D-02-0.395D-01 Coeff: -0.125D+00-0.191D+00 0.732D-01 0.528D+00 0.732D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=1.68D-06 DE=-8.19D-10 OVMax= 3.44D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.21D-09 CP: 1.00D+00 1.09D+00 5.96D-01 5.26D-01 7.95D-01 CP: 1.11D+00 1.77D+00 2.48D+00 2.45D+00 1.15D+00 CP: 9.62D-01 1.30D+00 1.55D+00 2.04D+00 1.99D+00 CP: 1.60D+00 1.01D+00 E= -5072.88197862784 Delta-E= 0.000000000986 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -5072.88197862882 IErMin=18 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-05 0.819D-04-0.109D-03-0.205D-03-0.650D-03-0.147D-02 Coeff-Com: -0.307D-02-0.285D-02 0.738D-02 0.960D-02 0.816D-02-0.179D-02 Coeff-Com: -0.390D-01-0.107D+00-0.702D-01 0.119D+00 0.459D+00 0.623D+00 Coeff: -0.412D-05 0.819D-04-0.109D-03-0.205D-03-0.650D-03-0.147D-02 Coeff: -0.307D-02-0.285D-02 0.738D-02 0.960D-02 0.816D-02-0.179D-02 Coeff: -0.390D-01-0.107D+00-0.702D-01 0.119D+00 0.459D+00 0.623D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=5.82D-07 DE= 9.86D-10 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -5072.88197863 A.U. after 18 cycles NFock= 18 Conv=0.18D-08 -V/T= 2.0158 KE= 4.994031929207D+03 PE=-4.948887118819D+04 EE= 2.066918959888D+04 Leave Link 502 at Tue Apr 1 21:11:50 2025, MaxMem= 4026531840 cpu: 7452.7 elap: 415.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 21:11:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75077 LenP2D= 218319. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 21:11:51 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 21:11:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 21:13:09 2025, MaxMem= 4026531840 cpu: 1403.4 elap: 78.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.93703898D+01 1.50997846D+00-1.32605030D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002933939 -0.000779901 0.000015647 2 1 -0.003557410 -0.000397711 0.001850293 3 6 0.000612429 0.000429425 -0.000892057 4 1 -0.000415163 -0.000555357 0.000006573 5 6 0.000345921 -0.001023605 0.001570662 6 1 -0.000105094 0.000555721 -0.000192786 7 1 -0.000096886 0.000169261 -0.000465488 8 6 0.000197203 0.000584975 -0.001069116 9 1 -0.000273238 -0.000029434 0.000476678 10 1 -0.000460055 -0.000125278 0.000209708 11 16 -0.000589481 -0.000443875 -0.000299866 12 6 0.000055961 0.000252793 -0.000046409 13 1 -0.000033525 0.000031046 0.000079252 14 1 -0.000046145 0.000068790 0.000033401 15 1 -0.000013680 0.000015428 0.000090598 16 6 -0.003459399 0.005602682 0.001643764 17 8 0.000621432 -0.001555451 -0.000751639 18 7 0.000384999 -0.001201498 -0.000698828 19 1 0.000942666 0.000597933 0.000297998 20 6 -0.000199218 -0.001158721 -0.000080502 21 1 0.000447865 0.000447020 0.000287446 22 6 0.000572814 0.000446231 -0.000555760 23 1 0.000405178 -0.000241361 0.000132893 24 1 0.000010369 0.000137696 -0.000088267 25 16 -0.001498094 -0.000369666 0.000405651 26 6 0.000200890 0.004252650 0.001738085 27 8 0.000388243 -0.002482085 0.000021771 28 7 -0.001120701 0.002079805 0.004696554 29 1 0.000447520 -0.000916962 -0.002289664 30 6 -0.000777988 -0.000143364 0.000253385 31 1 0.000616746 0.000592546 -0.000704306 32 6 -0.000127009 0.000361028 0.000600062 33 1 -0.000034273 -0.000111851 -0.000043091 34 1 0.000150653 -0.000077007 -0.000214904 35 16 0.000370119 -0.000048360 -0.000117186 36 6 0.000087123 0.000437387 -0.000279677 37 8 -0.000351740 -0.000790880 0.000181754 38 7 -0.000240116 -0.000019007 -0.000615275 39 1 0.000223901 0.000156692 -0.000076482 40 6 0.000132112 0.000141236 0.000455221 41 1 -0.000000568 -0.000087870 -0.000096511 42 6 -0.000032505 -0.000007128 -0.000217815 43 1 0.000068796 0.000012897 0.000045573 44 1 -0.000089994 0.000079841 -0.000077315 45 6 -0.000250627 0.000085315 -0.000044250 46 7 0.000040755 -0.000152247 0.000488404 47 1 0.000053539 0.000036382 -0.000118174 48 6 0.000145516 0.000198111 -0.000116580 49 1 -0.000068979 0.000020180 -0.000000539 50 7 0.000040896 -0.000208962 -0.000012145 51 6 0.000207754 0.000064595 0.000197002 52 1 -0.000089319 0.000053058 -0.000143424 53 6 -0.000215178 0.000116714 -0.001121730 54 8 -0.000277747 -0.000017747 0.000163510 55 26 -0.000086372 0.000884102 -0.000240144 56 6 0.000753432 -0.000418720 -0.000336426 57 6 0.000015865 0.000066482 -0.000474503 58 6 0.000035233 -0.000222810 0.000129460 59 6 0.000036905 -0.000111139 0.000202698 60 7 0.001141314 -0.000454471 0.001206341 61 6 0.000066512 0.000821766 0.000989883 62 6 0.000744061 0.000199919 -0.001306409 63 6 0.000667524 -0.003061635 0.001248743 64 6 -0.001320338 0.000949225 -0.001053660 65 6 0.000430442 0.001486008 0.000106924 66 6 -0.000443123 0.000359520 0.000039946 67 6 0.000107099 -0.000222899 -0.000180987 68 6 0.004360475 0.001060738 -0.003033338 69 8 -0.001324216 -0.000984877 0.001680296 70 8 -0.003701288 0.000250922 0.001371560 71 7 0.000448270 -0.000719112 0.000124311 72 6 -0.000257075 0.000060501 0.000263193 73 6 -0.000051790 0.000189265 0.000032636 74 6 -0.000209275 -0.000214864 0.000060249 75 6 -0.000079998 0.000767435 -0.000031788 76 6 0.000053003 0.000095035 0.000057073 77 6 0.001117953 0.000134571 -0.000450525 78 6 -0.000128529 0.000173820 -0.000124337 79 7 0.000545229 0.000160893 -0.000390614 80 6 -0.000252385 -0.000266899 -0.000205398 81 6 0.000081364 0.000217888 -0.000292001 82 6 -0.000112373 -0.000267003 0.000069727 83 6 -0.000162773 0.000087529 -0.000036069 84 6 -0.000037586 -0.000024282 0.000474702 85 6 -0.000205521 0.000132433 0.000488173 86 6 0.000010374 -0.000091117 0.000008664 87 7 0.000243251 -0.000214455 -0.000055744 88 6 0.000231298 0.000387399 -0.000399894 89 6 -0.000459923 -0.000322053 0.000266423 90 6 0.000441232 0.000085093 -0.000410862 91 6 -0.000651551 -0.000268019 0.000445659 92 6 -0.000102233 -0.000062544 -0.000004216 93 6 -0.000023722 -0.000179989 0.000413336 94 6 0.000491589 -0.000629940 -0.000434074 95 6 -0.002948334 0.001898241 -0.001259358 96 8 0.001146986 -0.000660763 0.000615235 97 8 0.001668357 0.000340579 -0.000225381 98 1 -0.000007090 -0.000003648 -0.000032954 99 1 0.000017974 -0.000029733 -0.000023853 100 1 -0.000021220 -0.000007877 -0.000033089 101 1 -0.000144201 0.000075248 -0.000459343 102 1 0.000065370 0.000124687 0.000021116 103 1 -0.000039505 -0.000158256 0.000202115 104 1 0.000073515 -0.000040666 -0.000032602 105 1 0.000039136 -0.000088529 0.000091885 106 1 -0.000101757 -0.000032954 0.000023586 107 1 0.000448537 0.000043530 -0.000432278 108 1 -0.000400326 0.000356992 -0.000280501 109 1 -0.000857833 -0.000594684 0.000465723 110 1 -0.000026786 0.000322415 0.000665856 111 1 0.000020042 -0.000137224 -0.000027275 112 1 0.000042562 0.000070664 -0.000076401 113 1 -0.000029097 0.000024419 -0.000015010 114 1 0.000066587 -0.000018225 -0.000053225 115 1 0.000053338 -0.000075838 -0.000029371 116 1 -0.000117522 -0.000023376 -0.000055433 117 1 0.000032387 -0.000042775 0.000089720 118 1 -0.000241874 0.000022571 0.000516201 119 1 -0.000158081 -0.000387314 -0.000066986 120 1 -0.000214584 -0.000096006 0.000033819 121 1 0.000342512 -0.000082293 0.000051820 122 1 0.000244917 0.000179696 -0.000405834 123 1 -0.000223155 -0.000152501 -0.000083116 124 1 0.000098275 0.000038977 -0.000007310 125 1 0.000096937 -0.000116026 -0.000045813 126 1 0.000088703 -0.000043169 0.000281836 127 1 -0.000773701 -0.000307658 0.000355172 128 1 -0.000046116 -0.000095085 -0.000024397 129 1 0.000127844 0.000063880 0.000013610 130 6 0.001105899 0.001340927 -0.000607980 131 8 -0.000398180 -0.000368170 0.000147561 132 6 0.002105791 0.000067341 0.000005189 133 1 -0.000714725 -0.000973824 -0.000471730 134 1 -0.001197091 -0.000347576 0.000150123 135 1 -0.000713383 0.001182484 -0.000031712 136 7 0.001853216 -0.002160187 0.001596253 137 1 0.001965419 -0.001384361 -0.002975506 138 1 -0.000017714 -0.000181603 -0.000241393 139 6 -0.004849027 0.000271806 0.001324539 140 8 0.002144859 0.000159953 -0.000496930 141 6 0.000460449 0.000620458 0.000414235 142 1 0.000249273 -0.000030755 -0.000135554 143 1 0.000223472 -0.000093867 -0.000151426 144 1 0.000209307 -0.000287595 -0.000193762 145 7 0.000068962 -0.000666066 0.000672971 146 1 -0.000219284 -0.000364603 -0.000059633 147 1 -0.000008443 -0.000638962 -0.000489034 148 6 0.001717309 -0.004138854 -0.006321458 149 8 -0.000647975 0.001584530 0.001800012 150 6 -0.003347862 -0.002402179 0.000115392 151 1 0.001364787 0.000527527 0.000089116 152 1 0.000964329 0.001111506 0.000359105 153 1 0.000345218 0.001610447 0.000575640 154 7 0.000173938 0.000337543 0.000165781 155 1 -0.000202371 -0.000042303 0.000295423 156 1 0.000347467 -0.000016741 -0.000024495 ------------------------------------------------------------------- Cartesian Forces: Max 0.006321458 RMS 0.000961450 Leave Link 716 at Tue Apr 1 21:13:09 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007272758 RMS 0.001099720 Search for a local minimum. Step number 70 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10997D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 68 69 70 DE= -2.40D-04 DEPred=-2.26D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.8221D+00 8.9199D-01 Trust test= 1.06D+00 RLast= 2.97D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 ITU= 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00069 0.00118 0.00121 0.00231 Eigenvalues --- 0.00259 0.00266 0.00268 0.00315 0.00341 Eigenvalues --- 0.00357 0.00395 0.00429 0.00457 0.00496 Eigenvalues --- 0.00515 0.00544 0.00595 0.00597 0.00665 Eigenvalues --- 0.00709 0.00739 0.00781 0.00784 0.00788 Eigenvalues --- 0.00853 0.00885 0.00967 0.01025 0.01093 Eigenvalues --- 0.01161 0.01214 0.01240 0.01274 0.01325 Eigenvalues --- 0.01373 0.01395 0.01400 0.01434 0.01443 Eigenvalues --- 0.01460 0.01470 0.01491 0.01537 0.01543 Eigenvalues --- 0.01579 0.01603 0.01614 0.01617 0.01647 Eigenvalues --- 0.01682 0.01693 0.01703 0.01765 0.01840 Eigenvalues --- 0.01856 0.01901 0.01924 0.01942 0.01968 Eigenvalues --- 0.01977 0.02001 0.02020 0.02042 0.02053 Eigenvalues --- 0.02070 0.02075 0.02109 0.02137 0.02141 Eigenvalues --- 0.02156 0.02188 0.02202 0.02222 0.02252 Eigenvalues --- 0.02263 0.02311 0.02330 0.02382 0.02460 Eigenvalues --- 0.02496 0.02660 0.02742 0.02869 0.02916 Eigenvalues --- 0.03043 0.03061 0.03233 0.03325 0.03449 Eigenvalues --- 0.03544 0.03620 0.03697 0.03766 0.03889 Eigenvalues --- 0.03994 0.04204 0.04337 0.04380 0.04487 Eigenvalues --- 0.04596 0.04670 0.04739 0.04767 0.04821 Eigenvalues --- 0.04929 0.04988 0.05034 0.05069 0.05082 Eigenvalues --- 0.05168 0.05185 0.05269 0.05341 0.05346 Eigenvalues --- 0.05399 0.05407 0.05466 0.05667 0.05676 Eigenvalues --- 0.05681 0.05704 0.05708 0.05819 0.05890 Eigenvalues --- 0.05976 0.06022 0.06169 0.06295 0.06381 Eigenvalues --- 0.06571 0.06663 0.06840 0.06873 0.06887 Eigenvalues --- 0.06978 0.07011 0.07020 0.07070 0.07071 Eigenvalues --- 0.07122 0.07165 0.07177 0.07189 0.07265 Eigenvalues --- 0.07274 0.07387 0.07421 0.07509 0.07512 Eigenvalues --- 0.07569 0.07775 0.07956 0.08101 0.08211 Eigenvalues --- 0.08993 0.09189 0.09216 0.09290 0.09709 Eigenvalues --- 0.09814 0.09830 0.09930 0.10116 0.10361 Eigenvalues --- 0.10373 0.10972 0.11234 0.11630 0.11690 Eigenvalues --- 0.12018 0.12311 0.12762 0.13043 0.13219 Eigenvalues --- 0.13317 0.13407 0.13542 0.13660 0.13734 Eigenvalues --- 0.14157 0.14256 0.14303 0.14552 0.14914 Eigenvalues --- 0.15224 0.15368 0.15649 0.15761 0.15832 Eigenvalues --- 0.15878 0.15889 0.15955 0.15968 0.15972 Eigenvalues --- 0.15978 0.15986 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16014 0.16015 0.16023 0.16033 0.16042 Eigenvalues --- 0.16054 0.16067 0.16084 0.16122 0.16151 Eigenvalues --- 0.16156 0.16255 0.16264 0.16406 0.16415 Eigenvalues --- 0.16722 0.17030 0.17467 0.17710 0.17863 Eigenvalues --- 0.17970 0.18147 0.18373 0.18674 0.18916 Eigenvalues --- 0.19040 0.19313 0.19443 0.19619 0.19952 Eigenvalues --- 0.20120 0.20536 0.20638 0.20963 0.21238 Eigenvalues --- 0.21378 0.21814 0.22456 0.22595 0.22691 Eigenvalues --- 0.22765 0.22855 0.22904 0.23082 0.23144 Eigenvalues --- 0.23488 0.23569 0.23626 0.23709 0.23754 Eigenvalues --- 0.23781 0.23825 0.24061 0.24235 0.24314 Eigenvalues --- 0.24371 0.24442 0.24676 0.24695 0.24761 Eigenvalues --- 0.24813 0.24842 0.24888 0.24902 0.24907 Eigenvalues --- 0.24931 0.24957 0.24974 0.24979 0.24986 Eigenvalues --- 0.24995 0.25021 0.25075 0.25143 0.25307 Eigenvalues --- 0.25365 0.25488 0.25689 0.26064 0.26302 Eigenvalues --- 0.26562 0.26969 0.27175 0.27423 0.27793 Eigenvalues --- 0.28045 0.28295 0.28374 0.28480 0.28483 Eigenvalues --- 0.28651 0.28725 0.28733 0.28894 0.29602 Eigenvalues --- 0.29686 0.30197 0.30417 0.30548 0.30734 Eigenvalues --- 0.31340 0.31564 0.31667 0.31781 0.31934 Eigenvalues --- 0.32277 0.32384 0.32448 0.32475 0.32518 Eigenvalues --- 0.32788 0.32840 0.33283 0.33706 0.33764 Eigenvalues --- 0.33866 0.33885 0.33892 0.33929 0.33934 Eigenvalues --- 0.33955 0.33963 0.33978 0.33981 0.33996 Eigenvalues --- 0.34004 0.34029 0.34056 0.34129 0.34149 Eigenvalues --- 0.34173 0.34178 0.34208 0.34224 0.34233 Eigenvalues --- 0.34243 0.34268 0.34278 0.34282 0.34326 Eigenvalues --- 0.34337 0.34343 0.34348 0.34363 0.34366 Eigenvalues --- 0.34376 0.34378 0.34397 0.34421 0.34422 Eigenvalues --- 0.34428 0.34437 0.34448 0.34453 0.34462 Eigenvalues --- 0.34517 0.34523 0.34536 0.34563 0.34600 Eigenvalues --- 0.34607 0.34645 0.34666 0.34674 0.34739 Eigenvalues --- 0.34765 0.34840 0.34885 0.34928 0.35021 Eigenvalues --- 0.35187 0.35424 0.35579 0.35595 0.35651 Eigenvalues --- 0.35778 0.36142 0.36291 0.36358 0.36964 Eigenvalues --- 0.37439 0.37693 0.38031 0.38154 0.38776 Eigenvalues --- 0.39346 0.39649 0.40572 0.40930 0.41569 Eigenvalues --- 0.41774 0.42022 0.42227 0.43322 0.43909 Eigenvalues --- 0.44368 0.44701 0.45072 0.45237 0.45371 Eigenvalues --- 0.45458 0.45833 0.45942 0.46006 0.46054 Eigenvalues --- 0.46189 0.46900 0.47261 0.47684 0.48193 Eigenvalues --- 0.48445 0.48596 0.48762 0.48997 0.49079 Eigenvalues --- 0.49515 0.50405 0.51040 0.51324 0.51493 Eigenvalues --- 0.52116 0.52633 0.52706 0.53043 0.54306 Eigenvalues --- 0.55561 0.57783 0.58552 0.64198 0.72711 Eigenvalues --- 0.75914 0.76687 0.82660 0.83147 0.85292 Eigenvalues --- 0.87444 0.89798 0.90790 0.91180 0.91800 Eigenvalues --- 0.92205 0.93172 1.13539 1.52561 1.92374 Eigenvalues --- 7.23086 27.83081 RFO step: Lambda=-6.76193355D-04 EMin= 5.17893681D-04 Quartic linear search produced a step of 0.24567. Iteration 1 RMS(Cart)= 0.05127061 RMS(Int)= 0.00106945 Iteration 2 RMS(Cart)= 0.00262062 RMS(Int)= 0.00010955 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00010953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010953 ITry= 1 IFail=0 DXMaxC= 5.14D-01 DCOld= 1.00D+10 DXMaxT= 1.08D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97384 -0.00328 -0.00085 -0.00580 -0.00665 1.96719 R2 2.74097 0.00036 0.00034 0.00148 0.00182 2.74280 R3 2.59067 -0.00117 0.00024 0.00179 0.00203 2.59270 R4 2.06463 -0.00015 -0.00005 -0.00122 -0.00127 2.06336 R5 2.92464 -0.00070 0.00061 0.00335 0.00395 2.92859 R6 2.92225 -0.00048 0.00038 0.00126 0.00163 2.92388 R7 2.07389 -0.00022 -0.00018 -0.00113 -0.00132 2.07257 R8 2.07011 0.00035 -0.00016 -0.00026 -0.00043 2.06968 R9 2.88982 -0.00072 0.00013 0.00039 0.00052 2.89033 R10 2.06142 0.00016 0.00008 0.00029 0.00037 2.06179 R11 2.06347 -0.00046 -0.00017 -0.00125 -0.00142 2.06205 R12 3.48584 -0.00001 0.00007 -0.00046 -0.00038 3.48546 R13 3.44914 0.00015 0.00001 0.00025 0.00027 3.44940 R14 4.74845 0.00029 -0.00000 0.00646 0.00646 4.75491 R15 2.06563 0.00002 0.00000 -0.00002 -0.00002 2.06562 R16 2.06363 0.00007 0.00000 0.00011 0.00011 2.06374 R17 2.06641 -0.00009 -0.00002 -0.00015 -0.00017 2.06624 R18 2.32668 -0.00131 0.00029 0.00132 0.00161 2.32829 R19 2.56873 0.00458 0.00005 0.00065 0.00071 2.56944 R20 1.92253 -0.00057 0.00001 0.00039 0.00040 1.92293 R21 2.76340 -0.00018 0.00005 0.00043 0.00047 2.76388 R22 2.59623 0.00114 0.00003 -0.00074 -0.00072 2.59552 R23 2.06965 -0.00029 0.00003 0.00012 0.00015 2.06980 R24 2.91814 0.00107 -0.00012 0.00034 0.00022 2.91836 R25 2.90532 0.00167 -0.00012 -0.00050 -0.00062 2.90470 R26 2.06799 0.00033 0.00001 -0.00018 -0.00018 2.06782 R27 2.06767 -0.00016 0.00001 0.00009 0.00009 2.06776 R28 3.45937 0.00242 -0.00018 -0.00079 -0.00097 3.45840 R29 3.60349 -0.00121 0.00068 0.00281 0.00349 3.60698 R30 2.32976 0.00103 -0.00007 -0.00061 -0.00068 2.32908 R31 2.55253 -0.00064 0.00006 0.00117 0.00123 2.55376 R32 1.91818 -0.00030 0.00016 0.00131 0.00147 1.91965 R33 2.75480 0.00019 0.00025 0.00245 0.00270 2.75749 R34 2.59277 -0.00081 0.00030 0.00264 0.00293 2.59570 R35 2.07298 -0.00036 0.00006 0.00042 0.00049 2.07347 R36 2.90847 -0.00021 0.00034 0.00029 0.00063 2.90910 R37 2.90885 -0.00041 -0.00026 -0.00148 -0.00174 2.90711 R38 2.06588 0.00008 -0.00002 -0.00032 -0.00034 2.06553 R39 2.06640 -0.00003 -0.00004 -0.00003 -0.00007 2.06633 R40 3.48288 -0.00047 0.00017 0.00046 0.00063 3.48352 R41 3.57529 -0.00029 0.00017 0.00051 0.00068 3.57597 R42 2.33432 0.00011 0.00006 -0.00033 -0.00027 2.33406 R43 2.56374 -0.00015 0.00003 0.00031 0.00034 2.56409 R44 1.93237 -0.00002 -0.00004 -0.00008 -0.00012 1.93225 R45 2.75929 -0.00055 0.00019 0.00033 0.00052 2.75981 R46 2.06776 -0.00000 0.00001 -0.00002 -0.00001 2.06775 R47 2.91180 -0.00093 -0.00000 -0.00021 -0.00021 2.91158 R48 2.92144 0.00022 0.00004 -0.00011 -0.00008 2.92137 R49 2.06267 -0.00004 -0.00001 0.00002 0.00000 2.06267 R50 2.07615 -0.00008 -0.00002 0.00002 0.00000 2.07615 R51 2.82834 -0.00024 0.00001 0.00008 0.00009 2.82843 R52 2.62377 0.00041 -0.00002 -0.00020 -0.00022 2.62355 R53 2.59508 -0.00104 0.00001 0.00009 0.00011 2.59519 R54 1.90672 0.00001 0.00000 0.00002 0.00002 1.90674 R55 2.57213 0.00071 0.00000 0.00009 0.00009 2.57223 R56 2.04005 -0.00002 0.00000 -0.00001 -0.00000 2.04005 R57 2.49414 0.00017 -0.00000 0.00004 0.00003 2.49417 R58 2.60646 -0.00068 0.00001 0.00007 0.00008 2.60654 R59 3.85311 -0.00020 0.00033 0.00143 0.00177 3.85487 R60 2.03848 0.00013 -0.00001 -0.00004 -0.00005 2.03842 R61 2.33187 -0.00018 -0.00007 -0.00038 -0.00046 2.33141 R62 2.56902 0.00058 0.00008 0.00089 0.00097 2.56999 R63 3.82299 -0.00029 0.00015 0.00190 0.00205 3.82504 R64 3.86632 -0.00108 0.00029 0.00164 0.00193 3.86825 R65 3.84941 0.00009 -0.00007 -0.00062 -0.00068 3.84873 R66 3.80509 -0.00028 -0.00012 -0.00102 -0.00115 3.80395 R67 2.64012 0.00003 0.00003 0.00041 0.00044 2.64056 R68 2.63296 0.00042 -0.00002 -0.00013 -0.00015 2.63281 R69 2.06087 0.00015 -0.00009 -0.00032 -0.00041 2.06046 R70 2.62147 0.00100 -0.00007 -0.00013 -0.00020 2.62127 R71 2.64562 0.00029 -0.00000 0.00018 0.00018 2.64580 R72 2.05044 -0.00025 -0.00002 -0.00001 -0.00003 2.05041 R73 2.64241 -0.00175 0.00010 0.00051 0.00062 2.64303 R74 2.63565 -0.00249 -0.00002 -0.00020 -0.00021 2.63544 R75 2.05119 -0.00012 -0.00001 -0.00007 -0.00007 2.05111 R76 2.64265 0.00051 -0.00000 -0.00017 -0.00017 2.64248 R77 2.62479 0.00059 -0.00002 0.00007 0.00005 2.62484 R78 2.05021 -0.00002 -0.00001 -0.00003 -0.00004 2.05016 R79 2.59047 -0.00049 -0.00008 -0.00026 -0.00033 2.59014 R80 2.59693 0.00092 0.00005 0.00011 0.00017 2.59710 R81 2.76472 0.00115 -0.00002 -0.00043 -0.00045 2.76427 R82 2.58958 -0.00060 -0.00006 0.00035 0.00029 2.58987 R83 2.84550 -0.00022 0.00010 0.00100 0.00110 2.84660 R84 2.75703 0.00071 0.00019 0.00072 0.00091 2.75795 R85 2.83901 -0.00035 -0.00004 0.00012 0.00008 2.83909 R86 2.07135 -0.00018 -0.00003 -0.00066 -0.00070 2.07065 R87 2.07153 0.00058 -0.00006 -0.00081 -0.00087 2.07067 R88 2.08374 -0.00095 -0.00003 0.00088 0.00084 2.08458 R89 2.92509 0.00100 0.00004 0.00049 0.00053 2.92562 R90 2.06752 0.00036 0.00001 -0.00007 -0.00006 2.06746 R91 2.07316 -0.00016 0.00002 0.00008 0.00010 2.07326 R92 2.93374 0.00037 -0.00004 -0.00055 -0.00058 2.93316 R93 2.07543 0.00010 -0.00003 -0.00021 -0.00024 2.07520 R94 2.06829 -0.00015 0.00002 -0.00008 -0.00006 2.06822 R95 2.36344 -0.00203 -0.00007 -0.00094 -0.00101 2.36243 R96 2.41851 0.00389 -0.00009 0.00023 0.00014 2.41865 R97 2.59190 -0.00039 0.00005 0.00026 0.00031 2.59222 R98 2.58748 -0.00135 -0.00009 -0.00075 -0.00084 2.58664 R99 2.73225 0.00182 -0.00007 0.00012 0.00005 2.73230 R100 2.61084 0.00051 0.00006 0.00033 0.00039 2.61124 R101 2.83993 -0.00012 0.00002 0.00012 0.00015 2.84008 R102 2.75510 -0.00347 0.00001 -0.00045 -0.00045 2.75465 R103 2.82532 -0.00121 -0.00013 -0.00041 -0.00053 2.82479 R104 2.06939 0.00009 -0.00005 -0.00049 -0.00053 2.06886 R105 2.07846 -0.00005 0.00000 0.00004 0.00004 2.07850 R106 2.06861 -0.00006 0.00005 0.00044 0.00049 2.06910 R107 2.89950 0.00020 -0.00009 -0.00052 -0.00061 2.89890 R108 2.06401 0.00000 -0.00002 -0.00002 -0.00004 2.06397 R109 2.06576 0.00008 -0.00001 -0.00012 -0.00013 2.06563 R110 2.06981 0.00009 0.00001 -0.00002 -0.00001 2.06980 R111 2.07292 -0.00007 -0.00001 -0.00003 -0.00004 2.07288 R112 2.59681 -0.00101 0.00001 -0.00024 -0.00023 2.59657 R113 2.57943 0.00070 -0.00009 -0.00036 -0.00046 2.57898 R114 2.73764 -0.00129 0.00013 0.00059 0.00073 2.73836 R115 2.60308 -0.00106 -0.00005 -0.00049 -0.00054 2.60254 R116 2.83912 0.00001 0.00003 -0.00005 -0.00002 2.83910 R117 2.76022 0.00102 0.00011 0.00092 0.00104 2.76126 R118 2.82990 -0.00063 -0.00006 -0.00032 -0.00038 2.82952 R119 2.07660 0.00011 0.00016 0.00059 0.00075 2.07735 R120 2.07684 -0.00004 -0.00013 -0.00078 -0.00091 2.07593 R121 2.06434 0.00011 -0.00005 -0.00046 -0.00051 2.06383 R122 2.90300 -0.00011 -0.00002 -0.00005 -0.00008 2.90293 R123 2.06210 0.00006 -0.00004 -0.00015 -0.00019 2.06192 R124 2.06574 0.00009 -0.00001 -0.00011 -0.00012 2.06563 R125 2.07004 0.00001 -0.00001 -0.00002 -0.00003 2.07001 R126 2.07291 -0.00006 0.00000 0.00001 0.00001 2.07292 R127 2.58800 0.00033 0.00001 0.00016 0.00017 2.58817 R128 2.59042 -0.00033 0.00002 0.00015 0.00016 2.59058 R129 2.75539 0.00081 -0.00004 -0.00029 -0.00032 2.75506 R130 2.58418 0.00023 -0.00003 0.00001 -0.00003 2.58415 R131 2.83484 -0.00009 0.00001 0.00007 0.00008 2.83492 R132 2.77407 -0.00115 0.00007 0.00046 0.00054 2.77460 R133 2.83579 -0.00062 -0.00008 0.00008 0.00000 2.83579 R134 2.07811 -0.00002 -0.00001 -0.00004 -0.00004 2.07807 R135 2.07724 -0.00003 0.00000 -0.00001 -0.00001 2.07723 R136 2.06758 -0.00002 0.00000 -0.00003 -0.00002 2.06756 R137 2.93238 -0.00095 0.00007 -0.00016 -0.00009 2.93229 R138 2.07607 -0.00017 0.00005 0.00005 0.00010 2.07617 R139 2.07493 0.00010 -0.00003 -0.00007 -0.00010 2.07483 R140 2.97771 -0.00056 0.00009 0.00054 0.00063 2.97834 R141 2.07301 0.00041 -0.00010 0.00008 -0.00002 2.07299 R142 2.07271 -0.00005 0.00001 -0.00022 -0.00021 2.07250 R143 2.36664 -0.00030 0.00013 0.00035 0.00048 2.36713 R144 2.38850 0.00164 -0.00021 -0.00096 -0.00117 2.38734 R145 2.33025 0.00028 -0.00010 -0.00084 -0.00094 2.32931 R146 2.87332 -0.00027 -0.00015 -0.00038 -0.00053 2.87279 R147 2.06453 0.00070 -0.00008 -0.00109 -0.00117 2.06336 R148 2.07155 -0.00024 0.00007 0.00097 0.00104 2.07259 R149 2.07985 -0.00046 0.00015 0.00023 0.00038 2.08023 R150 1.92411 0.00254 0.00109 0.00713 0.00822 1.93233 R151 1.90658 0.00022 0.00014 0.00088 0.00102 1.90760 R152 2.31446 -0.00067 -0.00000 0.00036 0.00036 2.31482 R153 2.87778 0.00012 -0.00000 -0.00014 -0.00014 2.87764 R154 2.06609 0.00006 -0.00001 0.00020 0.00018 2.06628 R155 2.06749 0.00023 0.00003 -0.00022 -0.00019 2.06730 R156 2.07201 -0.00028 -0.00001 0.00003 0.00002 2.07203 R157 1.93244 -0.00013 -0.00005 -0.00030 -0.00035 1.93209 R158 1.90704 0.00004 -0.00001 -0.00008 -0.00009 1.90695 R159 2.32220 -0.00013 -0.00008 -0.00048 -0.00056 2.32163 R160 2.87149 0.00039 -0.00001 0.00030 0.00029 2.87178 R161 2.07307 -0.00062 0.00007 0.00089 0.00096 2.07403 R162 2.07444 -0.00023 -0.00012 0.00008 -0.00004 2.07440 R163 2.05734 0.00136 0.00007 -0.00087 -0.00080 2.05654 R164 1.92866 0.00034 0.00002 0.00000 0.00002 1.92868 R165 1.91482 0.00012 0.00002 0.00012 0.00014 1.91496 A1 2.02273 0.00061 -0.00081 -0.01694 -0.01804 2.00469 A2 2.07669 -0.00075 0.00077 -0.00490 -0.00451 2.07218 A3 2.10372 -0.00016 0.00128 0.00300 0.00397 2.10769 A4 1.91137 -0.00075 -0.00104 -0.00265 -0.00369 1.90768 A5 1.93096 0.00151 0.00094 0.00414 0.00506 1.93602 A6 1.97416 -0.00158 0.00112 -0.00323 -0.00210 1.97206 A7 1.94774 0.00019 -0.00032 0.00343 0.00312 1.95086 A8 1.86428 0.00135 -0.00032 0.00679 0.00648 1.87076 A9 1.83392 -0.00073 -0.00039 -0.00845 -0.00883 1.82509 A10 1.86395 0.00003 -0.00002 -0.00335 -0.00337 1.86058 A11 1.88959 -0.00041 -0.00030 -0.00108 -0.00141 1.88819 A12 2.04633 0.00112 -0.00013 0.00492 0.00478 2.05111 A13 1.87197 -0.00003 -0.00001 -0.00119 -0.00120 1.87077 A14 1.83193 -0.00135 -0.00001 -0.00404 -0.00404 1.82789 A15 1.95008 0.00052 0.00047 0.00378 0.00424 1.95432 A16 1.92323 -0.00180 0.00033 0.00154 0.00185 1.92508 A17 1.90388 -0.00191 -0.00014 -0.00534 -0.00546 1.89842 A18 2.07538 0.00676 0.00000 0.00857 0.00857 2.08396 A19 1.87396 0.00101 0.00002 0.00012 0.00014 1.87410 A20 1.82468 -0.00243 -0.00012 -0.00126 -0.00141 1.82327 A21 1.85211 -0.00195 -0.00011 -0.00420 -0.00429 1.84781 A22 1.74996 0.00217 0.00029 0.00052 0.00076 1.75072 A23 1.85462 -0.00433 0.00056 -0.00880 -0.00824 1.84637 A24 1.86501 0.00077 -0.00053 -0.00538 -0.00592 1.85909 A25 1.92958 -0.00004 0.00002 0.00023 0.00025 1.92983 A26 1.86308 0.00002 -0.00018 -0.00041 -0.00060 1.86249 A27 1.93092 0.00001 0.00012 0.00067 0.00080 1.93171 A28 1.91216 -0.00005 -0.00002 -0.00019 -0.00021 1.91196 A29 1.92588 0.00005 0.00001 -0.00041 -0.00040 1.92548 A30 1.90092 -0.00000 0.00005 0.00010 0.00015 1.90107 A31 2.12765 0.00351 -0.00130 -0.00296 -0.00432 2.12333 A32 1.99974 -0.00387 0.00154 0.00039 0.00187 2.00161 A33 2.15297 0.00035 0.00025 0.00119 0.00139 2.15436 A34 1.97420 0.00088 0.00002 -0.00185 -0.00182 1.97237 A35 2.03579 -0.00010 -0.00003 0.00119 0.00117 2.03696 A36 2.10035 -0.00070 0.00010 0.00000 0.00010 2.10045 A37 1.93467 -0.00052 -0.00015 0.00045 0.00029 1.93496 A38 1.90778 0.00131 0.00002 0.00033 0.00035 1.90813 A39 1.97214 0.00048 0.00028 -0.00060 -0.00032 1.97182 A40 1.91761 0.00021 -0.00008 -0.00048 -0.00055 1.91706 A41 1.84717 -0.00015 0.00017 0.00047 0.00063 1.84780 A42 1.88289 -0.00141 -0.00025 -0.00019 -0.00044 1.88245 A43 1.91000 -0.00053 -0.00008 -0.00058 -0.00066 1.90934 A44 1.91537 -0.00242 -0.00000 0.00001 0.00001 1.91538 A45 2.00480 0.00619 -0.00022 0.00048 0.00026 2.00506 A46 1.88476 0.00046 -0.00007 0.00003 -0.00003 1.88473 A47 1.85945 -0.00137 0.00034 -0.00070 -0.00036 1.85909 A48 1.88539 -0.00254 0.00004 0.00074 0.00078 1.88617 A49 1.75828 -0.00657 -0.00026 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Maximum Force 0.007273 0.002500 NO RMS Force 0.001100 0.001667 YES Maximum Displacement 0.513832 0.010000 NO RMS Displacement 0.052020 0.006667 NO Predicted change in Energy=-4.188995D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 21:13:10 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.752623 -1.659212 2.772187 2 1 0 16.423287 -2.135482 2.134191 3 6 0 14.954447 -0.617945 2.151450 4 1 0 14.479539 -0.015635 2.928559 5 6 0 15.818082 0.248387 1.199972 6 1 0 16.145092 -0.410480 0.386440 7 1 0 15.173785 1.014991 0.756433 8 6 0 17.110342 0.842365 1.762664 9 1 0 17.588782 0.133916 2.440596 10 1 0 17.802111 1.022540 0.938232 11 16 0 17.041690 2.419045 2.717270 12 6 0 16.185828 3.492327 1.514168 13 1 0 15.138914 3.195344 1.411260 14 1 0 16.240065 4.509911 1.906885 15 1 0 16.686976 3.459896 0.542913 16 6 0 13.825913 -1.176603 1.252400 17 8 0 12.747127 -0.593822 1.131541 18 7 0 21.302988 10.740190 0.048960 19 1 0 21.024562 10.680172 -0.927939 20 6 0 21.091851 9.491902 0.781311 21 1 0 20.103910 9.479270 1.254045 22 6 0 21.222470 8.299963 -0.191918 23 1 0 22.237839 8.272701 -0.598915 24 1 0 21.048709 7.362963 0.345802 25 16 0 20.087835 8.349714 -1.626985 26 6 0 22.104799 9.284853 1.918740 27 8 0 21.749159 8.727942 2.959130 28 7 0 21.511558 9.446220 6.306385 29 1 0 20.509589 9.600674 6.242145 30 6 0 21.897776 8.294164 7.114392 31 1 0 22.130552 8.590714 8.144824 32 6 0 20.767815 7.248685 7.116720 33 1 0 20.593396 6.876039 6.104083 34 1 0 21.066288 6.410179 7.751911 35 16 0 19.183773 7.969554 7.724399 36 6 0 23.186018 7.643486 6.581803 37 8 0 24.069489 7.260021 7.355094 38 7 0 23.248621 7.479591 5.236338 39 1 0 22.586553 7.965740 4.627372 40 6 0 24.459352 6.951963 4.612967 41 1 0 24.871827 6.218694 5.312588 42 6 0 24.182214 6.295920 3.246697 43 1 0 23.845131 7.066497 2.550995 44 1 0 25.144815 5.939914 2.854655 45 6 0 23.179110 5.185084 3.254659 46 7 0 23.493217 3.858900 3.519269 47 1 0 24.404891 3.492062 3.748101 48 6 0 22.354397 3.120220 3.418236 49 1 0 22.308338 2.052162 3.568405 50 7 0 21.331652 3.893874 3.106016 51 6 0 21.829351 5.176026 3.001555 52 1 0 21.188002 6.011353 2.768173 53 6 0 25.450620 8.131918 4.490628 54 8 0 25.584110 8.797976 3.460755 55 26 0 19.415360 3.243323 2.849414 56 6 0 20.330110 0.035107 3.632779 57 6 0 20.040179 2.600639 -0.447616 58 6 0 18.515573 6.464521 2.052493 59 6 0 18.848450 3.892097 6.142434 60 7 0 20.069956 1.641464 1.799347 61 6 0 20.296201 0.377368 2.278443 62 6 0 20.514016 -0.571329 1.186525 63 6 0 20.498951 0.171782 0.035076 64 6 0 20.218538 1.546666 0.436368 65 6 0 20.675406 -0.338700 -1.366861 66 6 0 20.586210 -2.067623 1.344628 67 6 0 19.196829 -2.715254 1.561478 68 6 0 18.257667 -2.757768 0.326420 69 8 0 18.763234 -2.796080 -0.816293 70 8 0 17.007944 -2.792118 0.600547 71 7 0 19.285544 4.335711 1.123144 72 6 0 19.609900 3.895787 -0.135003 73 6 0 19.418142 4.945310 -1.110849 74 6 0 18.962672 6.046115 -0.410728 75 6 0 18.901177 5.642524 0.988635 76 6 0 19.680934 4.813901 -2.584754 77 6 0 18.588510 7.397999 -0.927333 78 6 0 17.527364 7.402314 -2.035122 79 7 0 18.741883 4.854274 3.897865 80 6 0 18.462797 6.103601 3.398562 81 6 0 18.127303 7.020967 4.468942 82 6 0 18.191056 6.291024 5.635053 83 6 0 18.595047 4.940052 5.251965 84 6 0 17.890403 8.489791 4.260131 85 6 0 17.939274 6.714131 7.049107 86 6 0 16.542255 7.294457 7.316233 87 7 0 19.565391 2.176525 4.549841 88 6 0 19.313439 2.623662 5.819641 89 6 0 19.616131 1.588391 6.800515 90 6 0 20.052187 0.496331 6.102482 91 6 0 20.005419 0.885509 4.687515 92 6 0 19.445975 1.746114 8.282638 93 6 0 20.485229 -0.845547 6.616047 94 6 0 19.503868 -2.009818 6.317417 95 6 0 20.039283 -3.081811 5.293623 96 8 0 19.249231 -4.031830 5.087806 97 8 0 21.168277 -2.860602 4.771677 98 1 0 20.022799 2.595291 8.676897 99 1 0 18.395581 1.918594 8.556890 100 1 0 19.776861 0.848058 8.812804 101 1 0 18.799889 8.971396 3.873715 102 1 0 17.089118 8.675616 3.531986 103 1 0 17.624192 9.001245 5.187656 104 1 0 20.473367 4.085150 -2.783616 105 1 0 18.791499 4.475896 -3.136503 106 1 0 19.997757 5.768317 -3.017836 107 1 0 20.260209 -1.350645 -1.431866 108 1 0 20.148630 0.285971 -2.096902 109 1 0 21.736850 -0.352601 -1.666856 110 1 0 19.246980 -2.546484 7.239025 111 1 0 18.553310 -1.629026 5.924693 112 1 0 16.348563 8.193331 6.725186 113 1 0 15.790677 6.544289 7.047365 114 1 0 16.415874 7.544668 8.376753 115 1 0 17.859782 6.853930 -2.920338 116 1 0 16.621400 6.914765 -1.659374 117 1 0 17.272122 8.425406 -2.337400 118 1 0 19.357326 -3.749561 1.893710 119 1 0 18.689527 -2.228253 2.400115 120 1 0 21.435392 -1.139646 6.149403 121 1 0 20.658617 -0.761640 7.696971 122 1 0 21.032556 -2.512648 0.450379 123 1 0 21.207897 -2.331772 2.209153 124 1 0 18.685526 4.079124 7.198599 125 1 0 18.242176 7.489691 1.823625 126 1 0 20.209943 2.383401 -1.497033 127 1 0 20.639420 -0.978031 3.891123 128 1 0 18.058161 5.849252 7.703624 129 1 0 18.218622 8.019098 -0.108591 130 6 0 15.286859 -2.341296 3.867726 131 8 0 14.320383 -1.959149 4.530473 132 6 0 16.053622 -3.613717 4.190334 133 1 0 15.460212 -4.202922 4.892414 134 1 0 16.250378 -4.188464 3.277181 135 1 0 17.043721 -3.441608 4.639628 136 7 0 14.165141 -2.281172 0.535740 137 1 0 15.139966 -2.586500 0.490080 138 1 0 13.541050 -2.538596 -0.214761 139 6 0 21.115028 11.950117 0.671229 140 8 0 21.010924 12.061992 1.886607 141 6 0 20.994552 13.150461 -0.258032 142 1 0 21.601510 13.968769 0.138903 143 1 0 21.294799 12.939809 -1.288682 144 1 0 19.951917 13.489802 -0.256420 145 7 0 23.375204 9.664382 1.657426 146 1 0 24.122270 9.477458 2.329955 147 1 0 23.570586 10.227459 0.843128 148 6 0 22.345901 10.530965 6.188332 149 8 0 23.520137 10.485536 6.546738 150 6 0 21.735819 11.730266 5.481999 151 1 0 21.416018 11.450959 4.469932 152 1 0 20.844069 12.092187 6.010008 153 1 0 22.482266 12.519601 5.417900 154 7 0 26.139039 8.386390 5.635562 155 1 0 25.740242 8.004519 6.493926 156 1 0 26.533605 9.317463 5.701176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0337696 0.0148635 0.0132616 Leave Link 202 at Tue Apr 1 21:13:10 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18750.2247408923 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 21:13:10 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75073 LenP2D= 218278. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.37D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1311 1317 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 21:13:13 2025, MaxMem= 4026531840 cpu: 61.6 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 21:13:14 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.005081 0.006912 -0.004155 Rot= 1.000000 -0.000200 -0.000044 0.000056 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.97785975269 Leave Link 401 at Tue Apr 1 21:13:24 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.85862409943 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.85862409943 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.797 Goal= None Shift= 0.000 GapD= 0.797 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.51D-04 MaxDP=1.49D-02 OVMax= 1.96D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-04 CP: 1.00D+00 E= -5072.88155241100 Delta-E= -0.022928311562 Rises=F Damp=F DIIS: error= 9.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88155241100 IErMin= 2 ErrMin= 9.31D-04 ErrMax= 9.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-04 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.31D-03 Coeff-Com: -0.393D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.389D-01 0.104D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=7.91D-03 DE=-2.29D-02 OVMax= 9.80D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.22D-05 CP: 1.00D+00 1.07D+00 E= -5072.88119883258 Delta-E= 0.000353578420 Rises=F Damp=F DIIS: error= 2.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88155241100 IErMin= 2 ErrMin= 9.31D-04 ErrMax= 2.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-04 BMatP= 3.14D-04 IDIUse=3 WtCom= 1.72D-01 WtEn= 8.28D-01 Coeff-Com: -0.446D-01 0.686D+00 0.359D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.767D-02 0.673D+00 0.334D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=6.09D-03 DE= 3.54D-04 OVMax= 7.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.60D-06 CP: 1.00D+00 1.08D+00 3.67D-01 E= -5072.88191239720 Delta-E= -0.000713564619 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88191239720 IErMin= 4 ErrMin= 3.49D-04 ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 3.14D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: -0.212D-01 0.274D+00 0.191D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-01 0.273D+00 0.190D+00 0.559D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=9.74D-04 DE=-7.14D-04 OVMax= 3.32D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.18D-06 CP: 1.00D+00 1.09D+00 4.43D-01 6.15D-01 E= -5072.88192533495 Delta-E= -0.000012937755 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88192533495 IErMin= 5 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.855D-02 0.936D-01 0.849D-01 0.419D+00 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.370D+00 0.630D+00 Coeff: -0.854D-02 0.935D-01 0.848D-01 0.419D+00 0.412D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=4.11D-04 DE=-1.29D-05 OVMax= 2.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.09D+00 4.24D-01 7.90D-01 3.71D-01 E= -5072.88193658526 Delta-E= -0.000011250311 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88193658526 IErMin= 6 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-02 0.286D-01 0.364D-01 0.247D+00 0.337D+00 0.354D+00 Coeff: -0.330D-02 0.286D-01 0.364D-01 0.247D+00 0.337D+00 0.354D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.01D-04 DE=-1.13D-05 OVMax= 7.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.00D+00 1.09D+00 4.31D-01 7.77D-01 5.32D-01 CP: 4.89D-01 E= -5072.88193936986 Delta-E= -0.000002784600 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88193936986 IErMin= 7 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-07 BMatP= 3.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.505D-02 0.138D-01 0.126D+00 0.204D+00 0.309D+00 Coeff-Com: 0.344D+00 Coeff: -0.108D-02 0.505D-02 0.138D-01 0.126D+00 0.204D+00 0.309D+00 Coeff: 0.344D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=1.97D-04 DE=-2.78D-06 OVMax= 3.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.60D-07 CP: 1.00D+00 1.09D+00 4.34D-01 7.76D-01 5.74D-01 CP: 5.03D-01 3.53D-01 E= -5072.88193971701 Delta-E= -0.000000347143 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88193971701 IErMin= 8 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 9.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.606D-02-0.290D-03 0.294D-01 0.702D-01 0.167D+00 Coeff-Com: 0.347D+00 0.392D+00 Coeff: 0.191D-03-0.606D-02-0.290D-03 0.294D-01 0.702D-01 0.167D+00 Coeff: 0.347D+00 0.392D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=7.75D-05 DE=-3.47D-07 OVMax= 2.15D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.09D+00 4.34D-01 7.88D-01 5.48D-01 CP: 5.69D-01 5.60D-01 5.05D-01 E= -5072.88193999684 Delta-E= -0.000000279837 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88193999684 IErMin= 9 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 3.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.412D-02-0.184D-02 0.140D-02 0.157D-01 0.591D-01 Coeff-Com: 0.161D+00 0.232D+00 0.536D+00 Coeff: 0.235D-03-0.412D-02-0.184D-02 0.140D-02 0.157D-01 0.591D-01 Coeff: 0.161D+00 0.232D+00 0.536D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=3.09D-05 DE=-2.80D-07 OVMax= 6.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.09D+00 4.34D-01 7.88D-01 5.55D-01 CP: 5.70D-01 5.89D-01 6.30D-01 9.81D-01 E= -5072.88194001546 Delta-E= -0.000000018616 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88194001546 IErMin=10 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.123D-02-0.104D-02-0.541D-02-0.562D-02-0.387D-03 Coeff-Com: 0.233D-01 0.544D-01 0.311D+00 0.624D+00 Coeff: 0.105D-03-0.123D-02-0.104D-02-0.541D-02-0.562D-02-0.387D-03 Coeff: 0.233D-01 0.544D-01 0.311D+00 0.624D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.37D-08 MaxDP=3.25D-05 DE=-1.86D-08 OVMax= 6.57D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.64D-08 CP: 1.00D+00 1.09D+00 4.34D-01 7.89D-01 5.57D-01 CP: 5.79D-01 6.19D-01 6.73D-01 1.24D+00 1.15D+00 E= -5072.88194002406 Delta-E= -0.000000008604 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88194002406 IErMin=11 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04 0.112D-02 0.173D-03-0.417D-02-0.108D-01-0.266D-01 Coeff-Com: -0.581D-01-0.677D-01-0.374D-01 0.402D+00 0.801D+00 Coeff: -0.411D-04 0.112D-02 0.173D-03-0.417D-02-0.108D-01-0.266D-01 Coeff: -0.581D-01-0.677D-01-0.374D-01 0.402D+00 0.801D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=3.86D-05 DE=-8.60D-09 OVMax= 7.82D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.73D-08 CP: 1.00D+00 1.09D+00 4.34D-01 7.90D-01 5.58D-01 CP: 5.85D-01 6.42D-01 7.44D-01 1.51D+00 1.70D+00 CP: 1.26D+00 E= -5072.88194003018 Delta-E= -0.000000006115 Rises=F Damp=F DIIS: error= 8.96D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88194003018 IErMin=12 ErrMin= 8.96D-07 ErrMax= 8.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-04 0.129D-02 0.584D-03-0.263D-03-0.455D-02-0.177D-01 Coeff-Com: -0.493D-01-0.709D-01-0.165D+00-0.380D-02 0.561D+00 0.749D+00 Coeff: -0.730D-04 0.129D-02 0.584D-03-0.263D-03-0.455D-02-0.177D-01 Coeff: -0.493D-01-0.709D-01-0.165D+00-0.380D-02 0.561D+00 0.749D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=2.96D-05 DE=-6.12D-09 OVMax= 6.07D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 1.00D+00 1.09D+00 4.34D-01 7.90D-01 5.59D-01 CP: 5.89D-01 6.62D-01 7.90D-01 1.74D+00 2.06D+00 CP: 1.82D+00 1.11D+00 E= -5072.88194003258 Delta-E= -0.000000002401 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88194003258 IErMin=13 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-04 0.419D-03 0.308D-03 0.138D-02 0.106D-02-0.164D-02 Coeff-Com: -0.105D-01-0.218D-01-0.953D-01-0.153D+00 0.613D-01 0.487D+00 Coeff-Com: 0.731D+00 Coeff: -0.321D-04 0.419D-03 0.308D-03 0.138D-02 0.106D-02-0.164D-02 Coeff: -0.105D-01-0.218D-01-0.953D-01-0.153D+00 0.613D-01 0.487D+00 Coeff: 0.731D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=1.69D-05 DE=-2.40D-09 OVMax= 3.45D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.09D+00 4.34D-01 7.90D-01 5.59D-01 CP: 5.92D-01 6.72D-01 8.16D-01 1.86D+00 2.30D+00 CP: 2.11D+00 1.51D+00 9.41D-01 E= -5072.88194003393 Delta-E= -0.000000001353 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88194003393 IErMin=14 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-05-0.283D-04 0.715D-04 0.106D-02 0.198D-02 0.340D-02 Coeff-Com: 0.524D-02 0.246D-02-0.263D-01-0.109D+00-0.106D+00 0.154D+00 Coeff-Com: 0.538D+00 0.535D+00 Coeff: -0.495D-05-0.283D-04 0.715D-04 0.106D-02 0.198D-02 0.340D-02 Coeff: 0.524D-02 0.246D-02-0.263D-01-0.109D+00-0.106D+00 0.154D+00 Coeff: 0.538D+00 0.535D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=5.52D-06 DE=-1.35D-09 OVMax= 1.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.17D-09 CP: 1.00D+00 1.09D+00 4.34D-01 7.90D-01 5.60D-01 CP: 5.92D-01 6.76D-01 8.25D-01 1.90D+00 2.38D+00 CP: 2.25D+00 1.61D+00 1.22D+00 6.25D-01 E= -5072.88194003256 Delta-E= 0.000000001375 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88194003393 IErMin=15 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 6.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-05-0.112D-03-0.131D-04 0.503D-03 0.125D-02 0.286D-02 Coeff-Com: 0.597D-02 0.643D-02 0.119D-02-0.468D-01-0.909D-01 0.813D-02 Coeff-Com: 0.236D+00 0.393D+00 0.483D+00 Coeff: 0.324D-05-0.112D-03-0.131D-04 0.503D-03 0.125D-02 0.286D-02 Coeff: 0.597D-02 0.643D-02 0.119D-02-0.468D-01-0.909D-01 0.813D-02 Coeff: 0.236D+00 0.393D+00 0.483D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.20D-09 MaxDP=1.56D-06 DE= 1.38D-09 OVMax= 3.28D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.88D-09 CP: 1.00D+00 1.09D+00 4.34D-01 7.90D-01 5.60D-01 CP: 5.92D-01 6.77D-01 8.27D-01 1.91D+00 2.41D+00 CP: 2.28D+00 1.68D+00 1.25D+00 8.44D-01 7.66D-01 E= -5072.88194003329 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88194003393 IErMin=16 ErrMin= 4.23D-08 ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-05-0.668D-04-0.235D-04 0.108D-03 0.403D-03 0.117D-02 Coeff-Com: 0.279D-02 0.370D-02 0.622D-02-0.818D-02-0.374D-01-0.264D-01 Coeff-Com: 0.435D-01 0.147D+00 0.309D+00 0.558D+00 Coeff: 0.309D-05-0.668D-04-0.235D-04 0.108D-03 0.403D-03 0.117D-02 Coeff: 0.279D-02 0.370D-02 0.622D-02-0.818D-02-0.374D-01-0.264D-01 Coeff: 0.435D-01 0.147D+00 0.309D+00 0.558D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=8.97D-07 DE=-7.35D-10 OVMax= 1.75D-06 SCF Done: E(RB3LYP) = -5072.88194003 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0158 KE= 4.994052590267D+03 PE=-4.948366501820D+04 EE= 2.066650574700D+04 Leave Link 502 at Tue Apr 1 21:19:43 2025, MaxMem= 4026531840 cpu: 6803.5 elap: 378.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 21:19:43 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75073 LenP2D= 218278. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 21:19:44 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 21:19:44 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 21:21:02 2025, MaxMem= 4026531840 cpu: 1411.6 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.90564276D+01 1.56080993D+00-1.31129632D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004034891 -0.000962969 0.000035911 2 1 -0.004421062 -0.000290353 0.002213718 3 6 0.000296897 0.000141971 -0.001334749 4 1 -0.000324480 -0.000681984 0.000139773 5 6 0.000328061 -0.001239080 0.002613479 6 1 -0.000234597 0.000819244 -0.000274529 7 1 -0.000099450 0.000127845 -0.000538620 8 6 0.000361277 0.000592399 -0.001430270 9 1 -0.000394401 -0.000091921 0.000469898 10 1 -0.000633130 -0.000085838 0.000262972 11 16 -0.000650247 -0.000207654 -0.000652975 12 6 -0.000064616 0.000432864 0.000070667 13 1 -0.000018818 0.000050140 0.000106638 14 1 -0.000079532 0.000090106 -0.000019253 15 1 -0.000007063 -0.000002669 0.000133909 16 6 -0.003822404 0.005653780 -0.001237568 17 8 -0.000073794 -0.001246994 0.000452294 18 7 0.000675949 -0.001669618 -0.000891791 19 1 0.001169510 0.000746423 0.000385202 20 6 -0.000236862 -0.001390016 -0.000084270 21 1 0.000485875 0.000535052 0.000316421 22 6 0.000807227 0.000611600 -0.000511481 23 1 0.000483965 -0.000266295 0.000168170 24 1 -0.000017490 0.000171075 -0.000120671 25 16 -0.001934917 -0.000500024 0.000428213 26 6 0.000665869 0.005296339 0.001811540 27 8 0.000421219 -0.003051880 0.000261691 28 7 -0.001011885 0.002318906 0.005740929 29 1 0.000431425 -0.001139168 -0.003228779 30 6 -0.001113347 -0.000208886 0.000063711 31 1 0.000783676 0.000758568 -0.000881430 32 6 -0.000230522 0.000549432 0.000766681 33 1 -0.000068262 -0.000177564 -0.000082244 34 1 0.000190647 -0.000103999 -0.000240590 35 16 0.000325693 -0.000237017 -0.000159553 36 6 0.000330286 0.001064185 -0.000524752 37 8 -0.000509590 -0.001242769 0.000328843 38 7 -0.000275294 -0.000137462 -0.000728657 39 1 0.000221274 0.000098163 -0.000071340 40 6 0.000032214 0.000191937 0.000529666 41 1 0.000008057 -0.000145219 -0.000151578 42 6 0.000011715 -0.000014026 -0.000277520 43 1 0.000081510 0.000039179 0.000066779 44 1 -0.000092795 0.000083679 -0.000080331 45 6 -0.000319538 0.000112071 -0.000233121 46 7 0.000072112 -0.000245147 0.000678508 47 1 0.000058648 0.000050401 -0.000143156 48 6 0.000139632 0.000236423 -0.000061230 49 1 -0.000088603 0.000017034 -0.000018978 50 7 0.000072713 -0.000259288 -0.000216754 51 6 0.000223460 0.000105238 0.000379489 52 1 -0.000106028 0.000059900 -0.000183217 53 6 0.000011171 0.000062532 -0.000959621 54 8 -0.000292775 0.000073874 0.000127831 55 26 0.000107250 0.001044370 -0.000131479 56 6 0.000789419 -0.000389263 -0.000427607 57 6 -0.000072680 0.000089981 -0.000654019 58 6 0.000074850 -0.000348933 0.000102226 59 6 0.000062639 -0.000104736 0.000282978 60 7 0.001229958 -0.000489407 0.001284305 61 6 -0.000035699 0.000762592 0.001281500 62 6 0.000886615 0.000153784 -0.001548265 63 6 0.000311611 -0.002918281 0.001305326 64 6 -0.001237751 0.000826336 -0.001212921 65 6 0.001292117 0.001537855 0.000323003 66 6 -0.000643024 0.000527764 -0.000017967 67 6 0.000204665 -0.000515033 0.000014592 68 6 0.006338027 0.001666968 -0.003853942 69 8 -0.001748464 -0.001098475 0.002342339 70 8 -0.001846955 -0.000263080 0.002312869 71 7 0.000600464 -0.000879870 0.000262741 72 6 -0.000292758 -0.000024276 0.000403472 73 6 -0.000096297 0.000240372 0.000059670 74 6 -0.000218130 -0.000344555 -0.000035246 75 6 -0.000330888 0.001014132 0.000045385 76 6 0.000011837 0.000166507 0.000078934 77 6 0.001538126 0.000341457 -0.000539636 78 6 -0.000161031 0.000176506 -0.000149661 79 7 0.000700747 0.000254258 -0.000393929 80 6 -0.000284654 -0.000291636 -0.000196077 81 6 0.000285628 0.000317608 -0.000570014 82 6 -0.000272820 -0.000530369 0.000129351 83 6 -0.000201570 0.000162649 -0.000016936 84 6 0.000035816 -0.000091448 0.000574018 85 6 -0.000149271 0.000264212 0.000645301 86 6 -0.000018928 -0.000105030 0.000011607 87 7 0.000349551 -0.000143633 0.000082311 88 6 0.000221277 0.000420109 -0.000619443 89 6 -0.000509486 -0.000398895 0.000350222 90 6 0.000471236 0.000108002 -0.000644894 91 6 -0.000551529 -0.000368906 0.000543471 92 6 -0.000097158 -0.000070778 -0.000007202 93 6 -0.000053410 -0.000199069 0.000515064 94 6 0.000706228 -0.000928923 -0.000366862 95 6 -0.003912077 0.002328054 -0.001524264 96 8 0.001364379 -0.000704889 0.000759769 97 8 0.002297441 0.000295849 -0.000314426 98 1 -0.000012172 0.000004768 -0.000020139 99 1 0.000017341 -0.000040046 -0.000039929 100 1 -0.000031323 -0.000024508 -0.000039692 101 1 -0.000265089 0.000072393 -0.000605988 102 1 -0.000006896 0.000212418 0.000114236 103 1 -0.000089361 -0.000154028 0.000333225 104 1 0.000125657 -0.000056749 -0.000055005 105 1 0.000064720 -0.000143423 0.000132162 106 1 -0.000142664 -0.000034648 0.000026885 107 1 0.000138914 0.000109478 -0.000604992 108 1 -0.000733413 0.000347292 -0.000385236 109 1 -0.001053714 -0.000603094 0.000544120 110 1 -0.000074611 0.000350020 0.000738469 111 1 0.000014765 -0.000133036 -0.000030779 112 1 0.000069999 0.000099922 -0.000109515 113 1 -0.000027573 0.000036471 -0.000021266 114 1 0.000072450 -0.000017371 -0.000059282 115 1 0.000079837 -0.000105402 -0.000053423 116 1 -0.000136328 -0.000026500 -0.000065693 117 1 0.000035576 -0.000042156 0.000106633 118 1 -0.000290431 -0.000036560 0.000596641 119 1 -0.000141424 -0.000412661 -0.000061161 120 1 -0.000308547 -0.000072030 -0.000030000 121 1 0.000415371 -0.000055407 0.000073493 122 1 0.000372625 0.000219422 -0.000425874 123 1 -0.000254783 -0.000200947 -0.000109910 124 1 0.000116621 0.000056773 -0.000005635 125 1 0.000131842 -0.000182679 -0.000083101 126 1 0.000176469 -0.000071592 0.000287256 127 1 -0.000902836 -0.000450014 0.000483705 128 1 -0.000061200 -0.000135691 -0.000032635 129 1 0.000147204 0.000065252 0.000010686 130 6 0.000457638 0.000934627 -0.001860732 131 8 -0.000104841 -0.000057727 0.000484252 132 6 0.003209507 0.000077139 0.000196409 133 1 -0.000884462 -0.001098667 -0.000345652 134 1 -0.001649550 -0.000345863 0.000219983 135 1 -0.000841205 0.001284419 -0.000042017 136 7 -0.000519016 -0.000294327 0.002583792 137 1 0.002886572 -0.002990832 -0.003413531 138 1 -0.000620736 -0.000290581 -0.000064074 139 6 -0.007145052 0.000222092 0.001528256 140 8 0.002997009 0.000291845 -0.000592346 141 6 0.000945780 0.000837155 0.000536677 142 1 0.000308511 0.000042802 -0.000224560 143 1 0.000298817 -0.000092646 -0.000186130 144 1 0.000259947 -0.000442480 -0.000181286 145 7 -0.000126522 -0.000980264 0.000817039 146 1 -0.000231975 -0.000449137 -0.000039643 147 1 -0.000016131 -0.000773318 -0.000598609 148 6 0.001483315 -0.003636980 -0.005355056 149 8 -0.000612085 0.001301214 0.001313324 150 6 -0.003577376 -0.003183814 -0.000833134 151 1 0.001480846 0.000731235 0.000152625 152 1 0.001193387 0.001076395 0.000670554 153 1 0.000379583 0.001901184 0.000718300 154 7 0.000020947 0.000522430 -0.000004799 155 1 -0.000270316 -0.000070263 0.000308727 156 1 0.000481613 -0.000073708 -0.000096194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007145052 RMS 0.001127555 Leave Link 716 at Tue Apr 1 21:21:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009504048 RMS 0.001425151 Search for a local minimum. Step number 71 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14252D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 68 69 71 70 DE= 3.86D-05 DEPred=-4.19D-04 R=-9.21D-02 Trust test=-9.21D-02 RLast= 5.12D-01 DXMaxT set to 5.42D-01 ITU= -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 ITU= -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00107 0.00119 0.00216 0.00232 Eigenvalues --- 0.00259 0.00268 0.00272 0.00313 0.00346 Eigenvalues --- 0.00358 0.00420 0.00434 0.00476 0.00486 Eigenvalues --- 0.00515 0.00551 0.00598 0.00604 0.00665 Eigenvalues --- 0.00712 0.00747 0.00781 0.00787 0.00798 Eigenvalues --- 0.00850 0.00879 0.00970 0.01053 0.01094 Eigenvalues --- 0.01154 0.01214 0.01240 0.01319 0.01348 Eigenvalues --- 0.01374 0.01399 0.01402 0.01436 0.01446 Eigenvalues --- 0.01469 0.01476 0.01499 0.01539 0.01573 Eigenvalues --- 0.01580 0.01614 0.01619 0.01622 0.01683 Eigenvalues --- 0.01687 0.01696 0.01716 0.01767 0.01842 Eigenvalues --- 0.01864 0.01916 0.01924 0.01945 0.01978 Eigenvalues --- 0.01981 0.02002 0.02022 0.02049 0.02056 Eigenvalues --- 0.02073 0.02081 0.02112 0.02139 0.02143 Eigenvalues --- 0.02158 0.02199 0.02215 0.02225 0.02260 Eigenvalues --- 0.02275 0.02314 0.02338 0.02395 0.02493 Eigenvalues --- 0.02507 0.02676 0.02733 0.02873 0.02912 Eigenvalues --- 0.03014 0.03082 0.03193 0.03332 0.03445 Eigenvalues --- 0.03528 0.03613 0.03715 0.03775 0.03922 Eigenvalues --- 0.03999 0.04200 0.04338 0.04379 0.04450 Eigenvalues --- 0.04603 0.04675 0.04738 0.04770 0.04827 Eigenvalues --- 0.04920 0.04997 0.05038 0.05065 0.05087 Eigenvalues --- 0.05166 0.05181 0.05285 0.05338 0.05346 Eigenvalues --- 0.05400 0.05448 0.05499 0.05666 0.05675 Eigenvalues --- 0.05682 0.05699 0.05719 0.05817 0.05945 Eigenvalues --- 0.05969 0.06005 0.06143 0.06263 0.06353 Eigenvalues --- 0.06563 0.06665 0.06839 0.06872 0.06909 Eigenvalues --- 0.07001 0.07009 0.07033 0.07072 0.07074 Eigenvalues --- 0.07155 0.07174 0.07183 0.07246 0.07277 Eigenvalues --- 0.07311 0.07398 0.07430 0.07509 0.07521 Eigenvalues --- 0.07648 0.07784 0.08017 0.08104 0.08199 Eigenvalues --- 0.08976 0.09068 0.09287 0.09314 0.09688 Eigenvalues --- 0.09806 0.09829 0.09996 0.10077 0.10407 Eigenvalues --- 0.10428 0.10966 0.11225 0.11634 0.11690 Eigenvalues --- 0.11989 0.12289 0.12780 0.13046 0.13200 Eigenvalues --- 0.13274 0.13450 0.13644 0.13682 0.13750 Eigenvalues --- 0.14160 0.14268 0.14298 0.14528 0.14712 Eigenvalues --- 0.15239 0.15356 0.15623 0.15728 0.15829 Eigenvalues --- 0.15873 0.15886 0.15951 0.15964 0.15971 Eigenvalues --- 0.15977 0.15987 0.15992 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16012 0.16016 0.16024 0.16031 0.16046 Eigenvalues --- 0.16056 0.16066 0.16083 0.16119 0.16143 Eigenvalues --- 0.16159 0.16259 0.16271 0.16404 0.16418 Eigenvalues --- 0.16768 0.17008 0.17471 0.17746 0.17879 Eigenvalues --- 0.18101 0.18179 0.18433 0.18683 0.18932 Eigenvalues --- 0.19035 0.19348 0.19439 0.19604 0.19958 Eigenvalues --- 0.20120 0.20547 0.20722 0.20848 0.21200 Eigenvalues --- 0.21437 0.21852 0.22462 0.22603 0.22695 Eigenvalues --- 0.22760 0.22901 0.22963 0.23072 0.23163 Eigenvalues --- 0.23498 0.23568 0.23613 0.23691 0.23759 Eigenvalues --- 0.23775 0.23823 0.24062 0.24227 0.24328 Eigenvalues --- 0.24371 0.24441 0.24671 0.24729 0.24786 Eigenvalues --- 0.24806 0.24833 0.24886 0.24890 0.24909 Eigenvalues --- 0.24927 0.24952 0.24972 0.24977 0.24986 Eigenvalues --- 0.24995 0.25018 0.25139 0.25180 0.25244 Eigenvalues --- 0.25360 0.25464 0.25728 0.26065 0.26256 Eigenvalues --- 0.26582 0.27058 0.27286 0.27420 0.27799 Eigenvalues --- 0.27989 0.28204 0.28302 0.28432 0.28483 Eigenvalues --- 0.28645 0.28716 0.28730 0.28851 0.29647 Eigenvalues --- 0.29671 0.30106 0.30417 0.30560 0.30737 Eigenvalues --- 0.31349 0.31590 0.31749 0.31796 0.32017 Eigenvalues --- 0.32367 0.32438 0.32456 0.32517 0.32755 Eigenvalues --- 0.32781 0.33012 0.33237 0.33740 0.33773 Eigenvalues --- 0.33866 0.33885 0.33892 0.33928 0.33934 Eigenvalues --- 0.33956 0.33964 0.33975 0.33980 0.33997 Eigenvalues --- 0.34003 0.34048 0.34091 0.34131 0.34153 Eigenvalues --- 0.34174 0.34181 0.34208 0.34224 0.34235 Eigenvalues --- 0.34244 0.34268 0.34281 0.34310 0.34328 Eigenvalues --- 0.34339 0.34343 0.34348 0.34365 0.34374 Eigenvalues --- 0.34378 0.34382 0.34408 0.34422 0.34428 Eigenvalues --- 0.34436 0.34440 0.34451 0.34454 0.34471 Eigenvalues --- 0.34515 0.34523 0.34539 0.34563 0.34600 Eigenvalues --- 0.34607 0.34647 0.34672 0.34682 0.34739 Eigenvalues --- 0.34783 0.34841 0.34876 0.34990 0.35027 Eigenvalues --- 0.35362 0.35524 0.35572 0.35596 0.35643 Eigenvalues --- 0.35842 0.36143 0.36308 0.36387 0.37019 Eigenvalues --- 0.37441 0.37694 0.37994 0.38465 0.38775 Eigenvalues --- 0.39416 0.39644 0.40852 0.41310 0.41749 Eigenvalues --- 0.41862 0.42223 0.43292 0.43775 0.43910 Eigenvalues --- 0.44484 0.44808 0.45151 0.45287 0.45373 Eigenvalues --- 0.45458 0.45842 0.45944 0.46004 0.46038 Eigenvalues --- 0.46189 0.46969 0.47287 0.47684 0.48303 Eigenvalues --- 0.48521 0.48628 0.48861 0.49041 0.49199 Eigenvalues --- 0.49785 0.50393 0.51319 0.51324 0.51501 Eigenvalues --- 0.52111 0.52633 0.52776 0.53134 0.54281 Eigenvalues --- 0.55567 0.57152 0.58552 0.64580 0.71290 Eigenvalues --- 0.76088 0.77739 0.82673 0.83086 0.85399 Eigenvalues --- 0.86246 0.89836 0.90303 0.91184 0.91537 Eigenvalues --- 0.91987 0.93179 0.94063 1.51898 2.15138 Eigenvalues --- 5.98064 27.58133 RFO step: Lambda=-1.20717050D-03 EMin= 6.34553238D-04 Quartic linear search produced a step of -0.44618. Iteration 1 RMS(Cart)= 0.04241993 RMS(Int)= 0.00048850 Iteration 2 RMS(Cart)= 0.00079333 RMS(Int)= 0.00004778 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004778 ITry= 1 IFail=0 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 5.42D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96719 -0.00407 0.00297 -0.00684 -0.00387 1.96332 R2 2.74280 0.00061 -0.00081 0.00234 0.00152 2.74432 R3 2.59270 -0.00154 -0.00091 -0.00003 -0.00094 2.59176 R4 2.06336 -0.00014 0.00057 -0.00073 -0.00016 2.06320 R5 2.92859 0.00021 -0.00176 0.00275 0.00098 2.92957 R6 2.92388 0.00224 -0.00073 0.00335 0.00262 2.92650 R7 2.07257 -0.00036 0.00059 -0.00110 -0.00051 2.07206 R8 2.06968 0.00037 0.00019 0.00005 0.00023 2.06992 R9 2.89033 0.00225 -0.00023 0.00221 0.00198 2.89231 R10 2.06179 0.00018 -0.00017 0.00073 0.00057 2.06236 R11 2.06205 -0.00061 0.00063 -0.00100 -0.00036 2.06169 R12 3.48546 0.00038 0.00017 -0.00020 -0.00003 3.48543 R13 3.44940 0.00022 -0.00012 0.00013 0.00001 3.44941 R14 4.75491 0.00361 -0.00288 0.00897 0.00609 4.76100 R15 2.06562 -0.00001 0.00001 0.00007 0.00008 2.06570 R16 2.06374 0.00007 -0.00005 -0.00002 -0.00007 2.06366 R17 2.06624 -0.00012 0.00008 -0.00020 -0.00013 2.06611 R18 2.32829 -0.00057 -0.00072 0.00036 -0.00036 2.32793 R19 2.56944 0.00381 -0.00032 0.00164 0.00132 2.57076 R20 1.92293 -0.00073 -0.00018 -0.00043 -0.00061 1.92232 R21 2.76388 -0.00031 -0.00021 0.00039 0.00018 2.76405 R22 2.59552 0.00148 0.00032 0.00031 0.00063 2.59615 R23 2.06980 -0.00031 -0.00007 -0.00023 -0.00030 2.06950 R24 2.91836 0.00109 -0.00010 -0.00002 -0.00011 2.91824 R25 2.90470 0.00213 0.00028 -0.00023 0.00005 2.90475 R26 2.06782 0.00039 0.00008 0.00028 0.00036 2.06818 R27 2.06776 -0.00020 -0.00004 0.00002 -0.00002 2.06774 R28 3.45840 0.00297 0.00043 -0.00027 0.00016 3.45856 R29 3.60698 -0.00162 -0.00156 0.00131 -0.00025 3.60673 R30 2.32908 0.00148 0.00030 -0.00002 0.00028 2.32936 R31 2.55376 -0.00101 -0.00055 -0.00014 -0.00069 2.55307 R32 1.91965 -0.00039 -0.00066 -0.00004 -0.00070 1.91895 R33 2.75749 0.00002 -0.00120 -0.00011 -0.00132 2.75618 R34 2.59570 -0.00093 -0.00131 0.00052 -0.00079 2.59491 R35 2.07347 -0.00046 -0.00022 -0.00027 -0.00049 2.07298 R36 2.90910 -0.00006 -0.00028 0.00014 -0.00013 2.90897 R37 2.90711 -0.00024 0.00078 -0.00132 -0.00054 2.90657 R38 2.06553 0.00015 0.00015 0.00007 0.00022 2.06576 R39 2.06633 -0.00001 0.00003 -0.00017 -0.00014 2.06620 R40 3.48352 -0.00048 -0.00028 -0.00008 -0.00036 3.48316 R41 3.57597 -0.00042 -0.00031 0.00082 0.00053 3.57650 R42 2.33406 0.00023 0.00012 0.00028 0.00040 2.33445 R43 2.56409 -0.00008 -0.00015 -0.00010 -0.00025 2.56383 R44 1.93225 -0.00005 0.00005 -0.00011 -0.00005 1.93220 R45 2.75981 -0.00049 -0.00023 -0.00022 -0.00045 2.75936 R46 2.06775 0.00000 0.00001 0.00002 0.00002 2.06777 R47 2.91158 -0.00108 0.00009 0.00000 0.00009 2.91168 R48 2.92137 0.00041 0.00003 -0.00039 -0.00036 2.92101 R49 2.06267 -0.00004 -0.00000 -0.00012 -0.00012 2.06255 R50 2.07615 -0.00008 -0.00000 -0.00011 -0.00012 2.07604 R51 2.82843 -0.00026 -0.00004 -0.00023 -0.00029 2.82814 R52 2.62355 0.00056 0.00010 -0.00009 0.00001 2.62356 R53 2.59519 -0.00126 -0.00005 -0.00016 -0.00022 2.59497 R54 1.90674 0.00000 -0.00001 0.00002 0.00001 1.90675 R55 2.57223 0.00082 -0.00004 -0.00002 -0.00006 2.57216 R56 2.04005 -0.00002 0.00000 0.00001 0.00001 2.04006 R57 2.49417 0.00017 -0.00001 0.00006 0.00005 2.49422 R58 2.60654 -0.00078 -0.00004 -0.00014 -0.00019 2.60635 R59 3.85487 -0.00031 -0.00079 0.00114 0.00034 3.85521 R60 2.03842 0.00015 0.00002 0.00000 0.00003 2.03845 R61 2.33141 -0.00010 0.00020 -0.00041 -0.00021 2.33121 R62 2.56999 0.00036 -0.00043 0.00101 0.00058 2.57057 R63 3.82504 0.00027 -0.00092 0.00096 0.00003 3.82507 R64 3.86825 -0.00180 -0.00086 0.00035 -0.00052 3.86773 R65 3.84873 0.00001 0.00030 -0.00035 -0.00005 3.84868 R66 3.80395 -0.00014 0.00051 0.00032 0.00082 3.80477 R67 2.64056 -0.00030 -0.00020 -0.00003 -0.00023 2.64034 R68 2.63281 0.00007 0.00007 0.00012 0.00019 2.63300 R69 2.06046 0.00028 0.00018 -0.00027 -0.00009 2.06037 R70 2.62127 0.00146 0.00009 -0.00011 -0.00001 2.62126 R71 2.64580 0.00083 -0.00008 0.00010 0.00002 2.64583 R72 2.05041 -0.00024 0.00001 -0.00044 -0.00043 2.04998 R73 2.64303 -0.00197 -0.00028 0.00024 -0.00004 2.64299 R74 2.63544 -0.00270 0.00010 -0.00027 -0.00018 2.63526 R75 2.05111 -0.00019 0.00003 -0.00026 -0.00023 2.05089 R76 2.64248 0.00057 0.00008 0.00001 0.00009 2.64257 R77 2.62484 0.00069 -0.00002 -0.00027 -0.00029 2.62455 R78 2.05016 -0.00001 0.00002 -0.00008 -0.00006 2.05011 R79 2.59014 -0.00006 0.00015 -0.00032 -0.00017 2.58996 R80 2.59710 0.00098 -0.00008 0.00075 0.00067 2.59777 R81 2.76427 0.00083 0.00020 0.00072 0.00092 2.76520 R82 2.58987 0.00002 -0.00013 -0.00145 -0.00157 2.58830 R83 2.84660 0.00029 -0.00049 -0.00040 -0.00089 2.84571 R84 2.75795 0.00127 -0.00041 0.00251 0.00210 2.76005 R85 2.83909 -0.00040 -0.00004 -0.00033 -0.00037 2.83873 R86 2.07065 -0.00012 0.00031 -0.00036 -0.00005 2.07060 R87 2.07067 0.00081 0.00039 -0.00037 0.00002 2.07068 R88 2.08458 -0.00115 -0.00038 -0.00079 -0.00117 2.08341 R89 2.92562 -0.00179 -0.00024 -0.00049 -0.00073 2.92489 R90 2.06746 0.00041 0.00003 0.00051 0.00054 2.06800 R91 2.07326 -0.00018 -0.00004 -0.00014 -0.00018 2.07307 R92 2.93316 -0.00231 0.00026 -0.00166 -0.00140 2.93176 R93 2.07520 0.00017 0.00011 -0.00024 -0.00014 2.07506 R94 2.06822 -0.00017 0.00003 -0.00036 -0.00033 2.06790 R95 2.36243 -0.00281 0.00045 -0.00096 -0.00051 2.36192 R96 2.41865 0.00231 -0.00006 0.00086 0.00080 2.41945 R97 2.59222 -0.00022 -0.00014 -0.00011 -0.00025 2.59197 R98 2.58664 -0.00170 0.00037 -0.00009 0.00028 2.58692 R99 2.73230 0.00217 -0.00002 -0.00016 -0.00018 2.73212 R100 2.61124 0.00063 -0.00018 0.00019 0.00002 2.61126 R101 2.84008 -0.00016 -0.00007 -0.00000 -0.00007 2.84001 R102 2.75465 -0.00403 0.00020 -0.00015 0.00006 2.75471 R103 2.82479 -0.00147 0.00024 -0.00034 -0.00011 2.82468 R104 2.06886 0.00014 0.00024 -0.00018 0.00006 2.06892 R105 2.07850 -0.00007 -0.00002 -0.00001 -0.00003 2.07847 R106 2.06910 -0.00008 -0.00022 0.00017 -0.00005 2.06905 R107 2.89890 0.00024 0.00027 -0.00013 0.00014 2.89904 R108 2.06397 -0.00000 0.00002 -0.00004 -0.00002 2.06395 R109 2.06563 0.00012 0.00006 0.00004 0.00009 2.06572 R110 2.06980 0.00010 0.00000 0.00006 0.00007 2.06987 R111 2.07288 -0.00008 0.00002 -0.00012 -0.00010 2.07278 R112 2.59657 -0.00110 0.00010 0.00011 0.00022 2.59679 R113 2.57898 0.00074 0.00020 -0.00015 0.00005 2.57903 R114 2.73836 -0.00144 -0.00032 0.00093 0.00060 2.73897 R115 2.60254 -0.00112 0.00024 -0.00009 0.00015 2.60269 R116 2.83910 0.00003 0.00001 0.00021 0.00022 2.83932 R117 2.76126 0.00104 -0.00046 0.00031 -0.00014 2.76112 R118 2.82952 -0.00077 0.00017 0.00017 0.00034 2.82987 R119 2.07735 0.00003 -0.00033 0.00056 0.00023 2.07757 R120 2.07593 -0.00003 0.00041 -0.00067 -0.00026 2.07567 R121 2.06383 0.00023 0.00023 0.00001 0.00023 2.06407 R122 2.90293 -0.00011 0.00003 -0.00023 -0.00019 2.90273 R123 2.06192 0.00008 0.00008 -0.00013 -0.00005 2.06187 R124 2.06563 0.00013 0.00005 0.00006 0.00011 2.06574 R125 2.07001 -0.00000 0.00001 -0.00000 0.00001 2.07002 R126 2.07292 -0.00007 -0.00000 -0.00006 -0.00006 2.07286 R127 2.58817 0.00036 -0.00008 0.00036 0.00029 2.58846 R128 2.59058 -0.00028 -0.00007 0.00023 0.00015 2.59074 R129 2.75506 0.00094 0.00014 -0.00011 0.00003 2.75510 R130 2.58415 0.00017 0.00001 -0.00022 -0.00020 2.58395 R131 2.83492 -0.00011 -0.00003 -0.00004 -0.00008 2.83484 R132 2.77460 -0.00147 -0.00024 0.00070 0.00046 2.77506 R133 2.83579 -0.00072 -0.00000 0.00014 0.00014 2.83593 R134 2.07807 -0.00001 0.00002 -0.00004 -0.00002 2.07805 R135 2.07723 -0.00003 0.00001 -0.00008 -0.00007 2.07716 R136 2.06756 -0.00001 0.00001 -0.00002 -0.00001 2.06755 R137 2.93229 -0.00101 0.00004 -0.00047 -0.00043 2.93186 R138 2.07617 -0.00023 -0.00004 -0.00004 -0.00008 2.07609 R139 2.07483 0.00013 0.00005 -0.00006 -0.00001 2.07482 R140 2.97834 -0.00069 -0.00028 -0.00026 -0.00054 2.97780 R141 2.07299 0.00047 0.00001 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-0.00003 -0.00148 -0.00151 2.15102 D409 -2.03622 -0.00021 0.00003 -0.00146 -0.00143 -2.03765 D410 0.05345 -0.00026 -0.00023 -0.00123 -0.00146 0.05199 D411 -3.10229 -0.00054 0.00033 -0.00150 -0.00118 -3.10346 D412 0.00925 0.00053 0.00069 0.00292 0.00361 0.01286 D413 0.02917 -0.00021 0.00209 -0.00083 0.00126 0.03043 D414 3.14070 0.00086 0.00245 0.00360 0.00605 -3.13643 D415 1.90261 0.00137 0.00101 0.00526 0.00627 1.90888 D416 -2.30779 0.00018 0.00015 0.00547 0.00563 -2.30216 D417 -0.25919 0.00015 -0.00017 0.00497 0.00480 -0.25440 D418 -1.22639 0.00099 -0.00117 0.00442 0.00324 -1.22315 D419 0.84639 -0.00021 -0.00203 0.00463 0.00260 0.84899 D420 2.89499 -0.00024 -0.00236 0.00412 0.00177 2.89676 D421 1.95241 -0.00151 0.00147 -0.01544 -0.01396 1.93845 D422 -2.21333 -0.00108 0.00189 -0.01619 -0.01430 -2.22763 D423 -0.17513 -0.00074 0.00181 -0.01549 -0.01368 -0.18881 D424 -0.16626 -0.00046 0.00246 -0.01555 -0.01309 -0.17936 D425 1.95118 -0.00003 0.00288 -0.01631 -0.01343 1.93775 D426 -2.29381 0.00031 0.00280 -0.01560 -0.01280 -2.30661 D427 -2.18732 -0.00033 0.00257 -0.01471 -0.01214 -2.19946 D428 -0.06987 0.00010 0.00299 -0.01547 -0.01248 -0.08235 D429 1.96832 0.00044 0.00291 -0.01477 -0.01185 1.95647 D430 3.11291 -0.00121 -0.00556 0.00650 0.00094 3.11385 D431 -0.05916 0.00032 -0.00360 0.00954 0.00594 -0.05323 D432 0.96068 -0.00067 -0.00587 0.00843 0.00257 0.96324 D433 -2.21139 0.00087 -0.00391 0.01147 0.00756 -2.20383 D434 -1.00946 -0.00137 -0.00590 0.00761 0.00171 -1.00775 D435 2.10165 0.00017 -0.00394 0.01064 0.00670 2.10836 D436 -2.88636 0.00035 0.03833 -0.05697 -0.01865 -2.90501 D437 -0.77042 -0.00071 0.03938 -0.06153 -0.02215 -0.79258 D438 1.29416 -0.00007 0.04322 -0.06374 -0.02051 1.27365 D439 0.24672 0.00053 0.04185 -0.07259 -0.03076 0.21596 D440 2.36265 -0.00053 0.04290 -0.07715 -0.03426 2.32839 D441 -1.85595 0.00012 0.04673 -0.07936 -0.03262 -1.88857 D442 -2.36350 0.00116 -0.00705 -0.01089 -0.01794 -2.38144 D443 -0.22748 0.00092 -0.00749 -0.01267 -0.02016 -0.24764 D444 1.88779 0.00075 -0.00806 -0.01286 -0.02092 1.86687 D445 0.81359 -0.00087 -0.01335 0.01484 0.00150 0.81509 D446 2.94962 -0.00112 -0.01379 0.01306 -0.00072 2.94889 D447 -1.21830 -0.00128 -0.01436 0.01287 -0.00148 -1.21979 D448 -1.02376 -0.00171 0.00561 -0.08923 -0.08362 -1.10738 D449 1.04238 -0.00009 0.00733 -0.08482 -0.07748 0.96490 D450 -3.11556 -0.00164 0.00388 -0.08170 -0.07782 3.08980 D451 2.03160 -0.00005 0.00570 -0.04875 -0.04306 1.98854 D452 -2.18545 0.00157 0.00742 -0.04434 -0.03692 -2.22237 D453 -0.06020 0.00003 0.00397 -0.04122 -0.03726 -0.09746 Item Value Threshold Converged? Maximum Force 0.009504 0.002500 NO RMS Force 0.001425 0.001667 YES Maximum Displacement 0.324714 0.010000 NO RMS Displacement 0.042495 0.006667 NO Predicted change in Energy=-8.263056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 21:21:03 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.726026 -1.652945 2.801947 2 1 0 16.378244 -2.138817 2.155458 3 6 0 14.928638 -0.598940 2.200100 4 1 0 14.488577 0.012476 2.990381 5 6 0 15.775930 0.254196 1.221544 6 1 0 16.066705 -0.405726 0.395570 7 1 0 15.127212 1.030076 0.800860 8 6 0 17.091069 0.837723 1.743537 9 1 0 17.580321 0.131146 2.416171 10 1 0 17.763557 1.006327 0.901156 11 16 0 17.046495 2.420040 2.690178 12 6 0 16.205640 3.499305 1.481850 13 1 0 15.156406 3.211909 1.374967 14 1 0 16.267224 4.516516 1.874342 15 1 0 16.710643 3.461828 0.512852 16 6 0 13.754529 -1.134950 1.344275 17 8 0 12.691045 -0.520468 1.249586 18 7 0 21.352276 10.754742 0.041820 19 1 0 21.086276 10.694337 -0.938175 20 6 0 21.118299 9.513409 0.779220 21 1 0 20.128443 9.518798 1.247699 22 6 0 21.235589 8.314163 -0.186605 23 1 0 22.251229 8.271468 -0.592110 24 1 0 21.051255 7.383150 0.357925 25 16 0 20.099817 8.364652 -1.620857 26 6 0 22.121259 9.295522 1.923492 27 8 0 21.756805 8.718367 2.949879 28 7 0 21.461798 9.416330 6.275199 29 1 0 20.457803 9.542193 6.189608 30 6 0 21.869094 8.291965 7.110158 31 1 0 22.103020 8.621136 8.130097 32 6 0 20.754289 7.231009 7.144985 33 1 0 20.584911 6.827383 6.143299 34 1 0 21.065258 6.415148 7.803130 35 16 0 19.160970 7.949192 7.730609 36 6 0 23.163309 7.644544 6.589033 37 8 0 24.047107 7.276551 7.369768 38 7 0 23.236894 7.477135 5.244691 39 1 0 22.576294 7.957538 4.629648 40 6 0 24.453932 6.953202 4.631123 41 1 0 24.864441 6.222648 5.334749 42 6 0 24.186732 6.294133 3.264274 43 1 0 23.852580 7.062901 2.565266 44 1 0 25.151895 5.938769 2.878169 45 6 0 23.184438 5.182750 3.268240 46 7 0 23.498013 3.856914 3.535239 47 1 0 24.408901 3.490641 3.768100 48 6 0 22.360564 3.117345 3.426043 49 1 0 22.314424 2.049162 3.575335 50 7 0 21.338947 3.890367 3.108500 51 6 0 21.836176 5.172905 3.007917 52 1 0 21.195558 6.007692 2.770562 53 6 0 25.441588 8.136185 4.511246 54 8 0 25.587819 8.791910 3.476615 55 26 0 19.424607 3.238306 2.840000 56 6 0 20.354010 0.031357 3.615832 57 6 0 20.051042 2.606733 -0.458185 58 6 0 18.525078 6.462225 2.053446 59 6 0 18.843591 3.872225 6.133361 60 7 0 20.087357 1.641845 1.786805 61 6 0 20.320364 0.377864 2.262693 62 6 0 20.539472 -0.568003 1.167927 63 6 0 20.514999 0.175989 0.018201 64 6 0 20.229713 1.550144 0.422594 65 6 0 20.683501 -0.328244 -1.386766 66 6 0 20.614247 -2.064100 1.322157 67 6 0 19.227149 -2.710272 1.554666 68 6 0 18.272974 -2.748975 0.331983 69 8 0 18.761719 -2.782489 -0.817880 70 8 0 17.027383 -2.788350 0.625517 71 7 0 19.300884 4.338021 1.118265 72 6 0 19.625381 3.902354 -0.141185 73 6 0 19.437147 4.955930 -1.113200 74 6 0 18.980885 6.054408 -0.409928 75 6 0 18.917436 5.645679 0.987887 76 6 0 19.702446 4.829208 -2.587029 77 6 0 18.603892 7.407046 -0.922320 78 6 0 17.541512 7.413615 -2.029018 79 7 0 18.744374 4.843872 3.892292 80 6 0 18.464571 6.094905 3.397361 81 6 0 18.119558 7.005998 4.470503 82 6 0 18.183150 6.271544 5.633882 83 6 0 18.591197 4.923211 5.246110 84 6 0 17.875703 8.474745 4.268442 85 6 0 17.925259 6.688109 7.048971 86 6 0 16.524936 7.261554 7.313048 87 7 0 19.571115 2.164573 4.536880 88 6 0 19.313237 2.606463 5.807491 89 6 0 19.618900 1.569952 6.786158 90 6 0 20.066182 0.483608 6.086519 91 6 0 20.018385 0.875704 4.672141 92 6 0 19.443959 1.722337 8.268242 93 6 0 20.513278 -0.854255 6.598724 94 6 0 19.549867 -2.031172 6.292488 95 6 0 20.100507 -3.080794 5.254132 96 8 0 19.327188 -4.042522 5.038760 97 8 0 21.226358 -2.835875 4.735375 98 1 0 20.013546 2.574633 8.666240 99 1 0 18.391630 1.886244 8.540177 100 1 0 19.780199 0.825287 8.796723 101 1 0 18.786652 8.966761 3.898602 102 1 0 17.084906 8.659695 3.528906 103 1 0 17.589563 8.977265 5.195063 104 1 0 20.493388 4.099103 -2.787027 105 1 0 18.813169 4.495369 -3.141529 106 1 0 20.022264 5.784410 -3.016091 107 1 0 20.256262 -1.334594 -1.459665 108 1 0 20.169469 0.310106 -2.114067 109 1 0 21.744783 -0.360045 -1.683681 110 1 0 19.307693 -2.581601 7.210069 111 1 0 18.590576 -1.663898 5.908475 112 1 0 16.329826 8.161745 6.724368 113 1 0 15.777122 6.509371 7.039339 114 1 0 16.394231 7.507923 8.373910 115 1 0 17.874303 6.869695 -2.916904 116 1 0 16.636841 6.922513 -1.654678 117 1 0 17.283952 8.437477 -2.326485 118 1 0 19.388849 -3.744269 1.887041 119 1 0 18.729290 -2.222217 2.398108 120 1 0 21.469265 -1.134368 6.135487 121 1 0 20.681259 -0.771490 7.680584 122 1 0 21.049759 -2.506556 0.420970 123 1 0 21.245323 -2.330273 2.179103 124 1 0 18.677930 4.055304 7.189761 125 1 0 18.251565 7.487815 1.827186 126 1 0 20.219443 2.392398 -1.508183 127 1 0 20.668334 -0.980742 3.871983 128 1 0 18.045644 5.821568 7.700965 129 1 0 18.234393 8.025442 -0.101375 130 6 0 15.292699 -2.314909 3.922236 131 8 0 14.353548 -1.914666 4.612896 132 6 0 16.048155 -3.598427 4.226070 133 1 0 15.483466 -4.161748 4.972290 134 1 0 16.176137 -4.195092 3.314926 135 1 0 17.065788 -3.437638 4.613202 136 7 0 14.034028 -2.258571 0.630125 137 1 0 14.996095 -2.599915 0.551172 138 1 0 13.369219 -2.510970 -0.086608 139 6 0 21.174529 11.971163 0.655101 140 8 0 21.051946 12.090180 1.867824 141 6 0 21.063781 13.164340 -0.284580 142 1 0 21.663249 13.986296 0.115652 143 1 0 21.381500 12.945158 -1.308341 144 1 0 20.020543 13.501301 -0.304424 145 7 0 23.394864 9.672699 1.676626 146 1 0 24.136547 9.474124 2.351707 147 1 0 23.599119 10.241058 0.868145 148 6 0 22.273236 10.515195 6.135026 149 8 0 23.439748 10.512027 6.520740 150 6 0 21.637155 11.694555 5.418682 151 1 0 21.392235 11.420756 4.384798 152 1 0 20.700349 12.002928 5.899805 153 1 0 22.343899 12.523111 5.409586 154 7 0 26.119618 8.398585 5.660942 155 1 0 25.713464 8.022885 6.518765 156 1 0 26.519222 9.327786 5.722909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336757 0.0148617 0.0132938 Leave Link 202 at Tue Apr 1 21:21:03 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18745.1913925050 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 21:21:03 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75059 LenP2D= 218252. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1310 1311 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 21:21:06 2025, MaxMem= 4026531840 cpu: 61.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 21:21:07 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex3.chk" B after Tr= -0.002598 -0.000252 0.016398 Rot= 1.000000 -0.000265 -0.000318 -0.000090 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.002445 -0.006540 0.019976 Rot= 1.000000 -0.000059 -0.000264 -0.000137 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.54D-01 Max alpha theta= 2.471 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 21:21:10 2025, MaxMem= 4026531840 cpu: 54.4 elap: 3.1 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87119138370 DIIS: error= 1.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87119138370 IErMin= 1 ErrMin= 1.93D-03 ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-03 BMatP= 6.17D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.184 Goal= None Shift= 0.000 GapD= 86.184 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.97D-05 MaxDP=1.08D-02 OVMax= 1.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.97D-05 CP: 1.00D+00 E= -5072.88230851015 Delta-E= -0.011117126458 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88230851015 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 6.17D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: -0.555D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.553D-01 0.106D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=3.12D-03 DE=-1.11D-02 OVMax= 7.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 1.06D+00 E= -5072.88214449163 Delta-E= 0.000164018526 Rises=F Damp=F DIIS: error= 9.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88230851015 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 9.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.515D-01 0.709D+00 0.342D+00 Coeff-En: 0.000D+00 0.678D+00 0.322D+00 Coeff: -0.129D-01 0.686D+00 0.327D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.30D-03 DE= 1.64D-04 OVMax= 7.80D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.09D-06 CP: 1.00D+00 1.08D+00 3.06D-01 E= -5072.88246540954 Delta-E= -0.000320917912 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88246540954 IErMin= 4 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.273D-01 0.333D+00 0.226D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.599D-01 0.940D+00 Coeff: -0.273D-01 0.332D+00 0.226D+00 0.469D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=6.50D-04 DE=-3.21D-04 OVMax= 3.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.36D-06 CP: 1.00D+00 1.08D+00 4.38D-01 5.26D-01 E= -5072.88248139740 Delta-E= -0.000015987862 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88248139740 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 2.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.118D-01 0.127D+00 0.121D+00 0.414D+00 0.349D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.336D+00 0.664D+00 Coeff: -0.118D-01 0.127D+00 0.121D+00 0.414D+00 0.349D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=7.69D-04 DE=-1.60D-05 OVMax= 1.20D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.08D+00 4.20D-01 6.78D-01 5.46D-01 E= -5072.88249152621 Delta-E= -0.000010128806 Rises=F Damp=F DIIS: error= 7.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88249152621 IErMin= 6 ErrMin= 7.63D-05 ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-02 0.447D-01 0.600D-01 0.270D+00 0.313D+00 0.317D+00 Coeff: -0.486D-02 0.447D-01 0.600D-01 0.270D+00 0.313D+00 0.317D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.15D-04 DE=-1.01D-05 OVMax= 7.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.08D+00 4.14D-01 7.43D-01 5.78D-01 CP: 6.01D-01 E= -5072.88249398582 Delta-E= -0.000002459608 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88249398582 IErMin= 7 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-07 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-03-0.232D-02 0.140D-01 0.107D+00 0.168D+00 0.281D+00 Coeff-Com: 0.433D+00 Coeff: -0.512D-03-0.232D-02 0.140D-01 0.107D+00 0.168D+00 0.281D+00 Coeff: 0.433D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.52D-07 MaxDP=1.82D-04 DE=-2.46D-06 OVMax= 4.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.73D-07 CP: 1.00D+00 1.08D+00 4.26D-01 7.41D-01 6.73D-01 CP: 7.67D-01 7.80D-01 E= -5072.88249490364 Delta-E= -0.000000917822 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88249490364 IErMin= 8 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 7.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.165D-01-0.101D-01-0.141D-01 0.141D-01 0.914D-01 Coeff-Com: 0.297D+00 0.637D+00 Coeff: 0.121D-02-0.165D-01-0.101D-01-0.141D-01 0.141D-01 0.914D-01 Coeff: 0.297D+00 0.637D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=2.09D-04 DE=-9.18D-07 OVMax= 3.21D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.08D+00 4.27D-01 7.69D-01 7.11D-01 CP: 8.90D-01 1.13D+00 1.26D+00 E= -5072.88249533777 Delta-E= -0.000000434127 Rises=F Damp=F DIIS: error= 7.52D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88249533777 IErMin= 9 ErrMin= 7.52D-06 ErrMax= 7.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.761D-03-0.654D-02-0.102D-01-0.501D-01-0.638D-01-0.686D-01 Coeff-Com: -0.488D-01 0.300D+00 0.947D+00 Coeff: 0.761D-03-0.654D-02-0.102D-01-0.501D-01-0.638D-01-0.686D-01 Coeff: -0.488D-01 0.300D+00 0.947D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=2.50D-04 DE=-4.34D-07 OVMax= 3.86D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.08D+00 4.30D-01 7.88D-01 7.72D-01 CP: 1.07D+00 1.43D+00 1.89D+00 1.34D+00 E= -5072.88249564178 Delta-E= -0.000000304015 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88249564178 IErMin=10 ErrMin= 4.33D-06 ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 3.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.539D-02-0.208D-02-0.337D-01-0.631D-01-0.121D+00 Coeff-Com: -0.230D+00-0.167D+00 0.816D+00 0.795D+00 Coeff: -0.128D-03 0.539D-02-0.208D-02-0.337D-01-0.631D-01-0.121D+00 Coeff: -0.230D+00-0.167D+00 0.816D+00 0.795D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=2.43D-04 DE=-3.04D-07 OVMax= 3.80D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.08D+00 4.33D-01 8.09D-01 8.23D-01 CP: 1.22D+00 1.76D+00 2.49D+00 2.10D+00 8.02D-01 E= -5072.88249579463 Delta-E= -0.000000152850 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88249579463 IErMin=11 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-03 0.611D-02 0.998D-03-0.139D-01-0.333D-01-0.795D-01 Coeff-Com: -0.168D+00-0.209D+00 0.402D+00 0.626D+00 0.469D+00 Coeff: -0.304D-03 0.611D-02 0.998D-03-0.139D-01-0.333D-01-0.795D-01 Coeff: -0.168D+00-0.209D+00 0.402D+00 0.626D+00 0.469D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=7.63D-05 DE=-1.53D-07 OVMax= 1.34D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.18D-08 CP: 1.00D+00 1.08D+00 4.34D-01 8.17D-01 8.40D-01 CP: 1.27D+00 1.86D+00 2.70D+00 2.28D+00 1.14D+00 CP: 4.86D-01 E= -5072.88249581635 Delta-E= -0.000000021715 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88249581635 IErMin=12 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.330D-02 0.114D-02-0.305D-02-0.106D-01-0.329D-01 Coeff-Com: -0.724D-01-0.115D+00 0.119D+00 0.283D+00 0.339D+00 0.490D+00 Coeff: -0.192D-03 0.330D-02 0.114D-02-0.305D-02-0.106D-01-0.329D-01 Coeff: -0.724D-01-0.115D+00 0.119D+00 0.283D+00 0.339D+00 0.490D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=2.27D-05 DE=-2.17D-08 OVMax= 4.24D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 1.00D+00 1.08D+00 4.34D-01 8.18D-01 8.45D-01 CP: 1.28D+00 1.88D+00 2.75D+00 2.37D+00 1.15D+00 CP: 7.46D-01 6.99D-01 E= -5072.88249581988 Delta-E= -0.000000003532 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88249581988 IErMin=13 ErrMin= 5.38D-07 ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-04 0.701D-03 0.532D-03 0.154D-02 0.142D-02-0.238D-02 Coeff-Com: -0.634D-02-0.274D-01-0.244D-01 0.361D-01 0.122D+00 0.363D+00 Coeff-Com: 0.536D+00 Coeff: -0.548D-04 0.701D-03 0.532D-03 0.154D-02 0.142D-02-0.238D-02 Coeff: -0.634D-02-0.274D-01-0.244D-01 0.361D-01 0.122D+00 0.363D+00 Coeff: 0.536D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=9.65D-06 DE=-3.53D-09 OVMax= 1.84D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.08D+00 4.34D-01 8.18D-01 8.46D-01 CP: 1.28D+00 1.89D+00 2.77D+00 2.39D+00 1.19D+00 CP: 7.50D-01 9.36D-01 8.45D-01 E= -5072.88249582099 Delta-E= -0.000000001110 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88249582099 IErMin=14 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.441D-03 0.167D-04 0.167D-02 0.350D-02 0.712D-02 Coeff-Com: 0.149D-01 0.139D-01-0.446D-01-0.527D-01-0.170D-01 0.882D-01 Coeff-Com: 0.325D+00 0.660D+00 Coeff: 0.163D-04-0.441D-03 0.167D-04 0.167D-02 0.350D-02 0.712D-02 Coeff: 0.149D-01 0.139D-01-0.446D-01-0.527D-01-0.170D-01 0.882D-01 Coeff: 0.325D+00 0.660D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=5.34D-06 DE=-1.11D-09 OVMax= 1.09D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.08D+00 4.34D-01 8.19D-01 8.47D-01 CP: 1.29D+00 1.90D+00 2.78D+00 2.40D+00 1.21D+00 CP: 7.98D-01 1.03D+00 1.11D+00 1.15D+00 E= -5072.88249582298 Delta-E= -0.000000001990 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88249582298 IErMin=15 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 8.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-04-0.466D-03-0.146D-03 0.487D-03 0.167D-02 0.474D-02 Coeff-Com: 0.107D-01 0.163D-01-0.183D-01-0.412D-01-0.471D-01-0.597D-01 Coeff-Com: 0.261D-01 0.379D+00 0.728D+00 Coeff: 0.258D-04-0.466D-03-0.146D-03 0.487D-03 0.167D-02 0.474D-02 Coeff: 0.107D-01 0.163D-01-0.183D-01-0.412D-01-0.471D-01-0.597D-01 Coeff: 0.261D-01 0.379D+00 0.728D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=5.06D-06 DE=-1.99D-09 OVMax= 1.10D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 6.62D-09 CP: 1.00D+00 1.08D+00 4.34D-01 8.19D-01 8.47D-01 CP: 1.29D+00 1.90D+00 2.78D+00 2.41D+00 1.22D+00 CP: 8.23D-01 1.11D+00 1.28D+00 1.55D+00 1.18D+00 E= -5072.88249582357 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.88249582357 IErMin=16 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 2.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.131D-03-0.111D-03-0.403D-03-0.394D-03 0.957D-04 Coeff-Com: 0.815D-03 0.514D-02 0.758D-02-0.499D-02-0.263D-01-0.854D-01 Coeff-Com: -0.136D+00-0.419D-01 0.528D+00 0.755D+00 Coeff: 0.113D-04-0.131D-03-0.111D-03-0.403D-03-0.394D-03 0.957D-04 Coeff: 0.815D-03 0.514D-02 0.758D-02-0.499D-02-0.263D-01-0.854D-01 Coeff: -0.136D+00-0.419D-01 0.528D+00 0.755D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=4.89D-06 DE=-5.93D-10 OVMax= 1.04D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 4.22D-09 CP: 1.00D+00 1.08D+00 4.34D-01 8.19D-01 8.47D-01 CP: 1.29D+00 1.90D+00 2.78D+00 2.41D+00 1.22D+00 CP: 8.42D-01 1.18D+00 1.44D+00 1.87D+00 1.75D+00 CP: 1.04D+00 E= -5072.88249582293 Delta-E= 0.000000000644 Rises=F Damp=F DIIS: error= 8.61D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.88249582357 IErMin=17 ErrMin= 8.61D-08 ErrMax= 8.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-05 0.107D-03-0.257D-04-0.556D-03-0.111D-02-0.206D-02 Coeff-Com: -0.425D-02-0.313D-02 0.145D-01 0.147D-01 0.435D-04-0.428D-01 Coeff-Com: -0.123D+00-0.204D+00 0.105D+00 0.615D+00 0.632D+00 Coeff: -0.257D-05 0.107D-03-0.257D-04-0.556D-03-0.111D-02-0.206D-02 Coeff: -0.425D-02-0.313D-02 0.145D-01 0.147D-01 0.435D-04-0.428D-01 Coeff: -0.123D+00-0.204D+00 0.105D+00 0.615D+00 0.632D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.56D-09 MaxDP=3.12D-06 DE= 6.44D-10 OVMax= 6.75D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.11D-09 CP: 1.00D+00 1.08D+00 4.34D-01 8.19D-01 8.47D-01 CP: 1.29D+00 1.90D+00 2.78D+00 2.41D+00 1.23D+00 CP: 8.55D-01 1.22D+00 1.53D+00 2.11D+00 2.04D+00 CP: 1.47D+00 8.24D-01 E= -5072.88249582266 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.88249582357 IErMin=18 ErrMin= 2.75D-08 ErrMax= 2.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 7.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-05 0.877D-04 0.868D-05-0.226D-03-0.567D-03-0.114D-02 Coeff-Com: -0.270D-02-0.290D-02 0.665D-02 0.953D-02 0.602D-02-0.585D-02 Coeff-Com: -0.414D-01-0.109D+00-0.567D-01 0.188D+00 0.364D+00 0.646D+00 Coeff: -0.375D-05 0.877D-04 0.868D-05-0.226D-03-0.567D-03-0.114D-02 Coeff: -0.270D-02-0.290D-02 0.665D-02 0.953D-02 0.602D-02-0.585D-02 Coeff: -0.414D-01-0.109D+00-0.567D-01 0.188D+00 0.364D+00 0.646D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=9.87D-07 DE= 2.69D-10 OVMax= 2.23D-06 SCF Done: E(RB3LYP) = -5072.88249582 A.U. after 18 cycles NFock= 18 Conv=0.29D-08 -V/T= 2.0158 KE= 4.994014146905D+03 PE=-4.947368962761D+04 EE= 2.066160159238D+04 Leave Link 502 at Tue Apr 1 21:28:12 2025, MaxMem= 4026531840 cpu: 7579.8 elap: 422.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 21:28:12 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75059 LenP2D= 218252. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 21:28:13 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 21:28:13 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 21:29:31 2025, MaxMem= 4026531840 cpu: 1407.6 elap: 78.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.93006153D+01 1.39543810D+00-1.31491901D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002961741 -0.000691374 -0.001113953 2 1 -0.001390490 -0.000326717 0.000880907 3 6 0.000217107 -0.000142360 -0.000289020 4 1 -0.000151275 -0.000418367 0.000298046 5 6 0.000098650 -0.001228129 0.001718629 6 1 0.000168885 0.000226171 -0.000128476 7 1 -0.000184246 -0.000051262 -0.000589162 8 6 -0.000146416 0.000228265 -0.000180292 9 1 -0.000266617 -0.000171078 0.000200318 10 1 -0.000036520 0.000002936 -0.000053644 11 16 -0.000242033 -0.000086806 -0.000346570 12 6 -0.000175419 0.000400781 0.000227325 13 1 -0.000005145 0.000093416 0.000078529 14 1 -0.000093160 0.000080637 -0.000057314 15 1 0.000016036 -0.000039803 0.000102568 16 6 -0.002017993 0.007103345 -0.000707650 17 8 0.000515749 -0.002379089 0.000542606 18 7 0.001243638 -0.001379096 -0.000648844 19 1 0.001152437 0.000657585 0.000374366 20 6 -0.000145201 -0.000834018 0.000113604 21 1 0.000228161 0.000534266 0.000166133 22 6 0.000930181 0.000399676 -0.000306990 23 1 0.000378639 -0.000132725 0.000176359 24 1 -0.000020119 0.000156831 -0.000104520 25 16 -0.001696060 -0.000351405 0.000411912 26 6 0.001338664 0.003279085 0.000592310 27 8 0.000151990 -0.002073626 0.000797433 28 7 -0.000044479 0.001935122 0.003886345 29 1 0.000430389 -0.001107742 -0.002969320 30 6 -0.001349719 -0.000226611 -0.000297376 31 1 0.000719128 0.000607687 -0.000717130 32 6 -0.000400349 0.000515306 0.000657116 33 1 -0.000111145 -0.000217515 -0.000124433 34 1 0.000129976 -0.000060905 -0.000124478 35 16 0.000033932 -0.000491198 0.000030151 36 6 0.000899157 0.002413685 -0.000868730 37 8 -0.000738402 -0.001725822 0.000398839 38 7 -0.000468558 -0.000410757 -0.000437332 39 1 0.000099572 -0.000064958 0.000015428 40 6 -0.000298880 0.000342076 0.000414051 41 1 0.000117808 -0.000079909 -0.000147397 42 6 0.000020947 -0.000047109 -0.000285076 43 1 0.000059856 0.000091531 0.000074946 44 1 -0.000068375 0.000060975 -0.000028745 45 6 -0.000223256 0.000100739 -0.000133804 46 7 0.000029795 -0.000234446 0.000469833 47 1 0.000037798 0.000025597 -0.000163671 48 6 0.000114286 0.000140222 0.000093690 49 1 -0.000066367 0.000010791 -0.000020326 50 7 0.000061435 -0.000306410 -0.000170309 51 6 0.000120520 0.000142584 0.000223857 52 1 -0.000064775 0.000068690 -0.000192936 53 6 0.001115275 -0.000694779 -0.000546996 54 8 -0.000440220 0.000492508 0.000193772 55 26 0.000445267 0.000953296 -0.000267490 56 6 0.000377986 -0.000163551 -0.000351646 57 6 -0.000028523 -0.000068047 -0.000450446 58 6 0.000069865 -0.000296638 0.000018582 59 6 0.000053039 -0.000084640 0.000266568 60 7 0.000271191 -0.000505664 0.000848107 61 6 -0.000526341 0.000644634 0.000950432 62 6 0.000663968 -0.000064857 -0.001294312 63 6 -0.000190717 -0.001652649 0.000843098 64 6 -0.000827972 0.000328650 -0.000909432 65 6 0.001657496 0.000986818 0.000357531 66 6 -0.000367845 0.000407867 0.000110719 67 6 0.000343179 -0.000381502 0.000082783 68 6 0.003253751 0.001375932 -0.001773838 69 8 -0.000934062 -0.000949465 0.001180676 70 8 -0.004802830 0.000678684 0.001957847 71 7 0.000510704 -0.000677002 0.000182008 72 6 -0.000207930 -0.000020705 0.000442433 73 6 -0.000178155 0.000091017 0.000013606 74 6 -0.000208036 -0.000336565 0.000031966 75 6 -0.000537577 0.000916236 0.000083881 76 6 -0.000038512 0.000154194 0.000064349 77 6 0.001561065 0.000476594 -0.000488611 78 6 -0.000139756 0.000078370 -0.000105953 79 7 0.000569939 0.000336105 -0.000304129 80 6 -0.000441918 -0.000185511 0.000024573 81 6 0.000661460 0.000293531 -0.000678437 82 6 -0.000445527 -0.000681448 0.000100887 83 6 0.000008736 0.000235426 0.000073996 84 6 -0.000041080 -0.000151488 0.000492316 85 6 -0.000074777 0.000299611 0.000456505 86 6 -0.000053899 -0.000032947 0.000135941 87 7 0.000039858 -0.000206163 0.000274763 88 6 0.000186103 0.000375749 -0.000684980 89 6 -0.000337212 -0.000298135 0.000356389 90 6 0.000249942 0.000025065 -0.000788286 91 6 0.000007345 -0.000193099 0.000502624 92 6 -0.000075063 -0.000059592 -0.000007613 93 6 -0.000125609 -0.000148620 0.000570658 94 6 0.000850978 -0.000750509 -0.000588568 95 6 -0.003977619 0.001142773 -0.000935060 96 8 0.001113862 -0.000238888 0.000538878 97 8 0.002176167 0.000201668 -0.000333552 98 1 -0.000016391 0.000014634 -0.000001923 99 1 0.000005373 -0.000029380 -0.000030284 100 1 -0.000040016 -0.000026643 -0.000033214 101 1 -0.000190524 0.000033409 -0.000556434 102 1 -0.000076556 0.000186970 0.000079631 103 1 0.000072070 -0.000126721 0.000207381 104 1 0.000114910 -0.000028608 -0.000039311 105 1 0.000052947 -0.000144939 0.000084356 106 1 -0.000151187 0.000005403 0.000018075 107 1 -0.000410803 0.000110498 -0.000288200 108 1 -0.000734769 0.000196070 -0.000298107 109 1 -0.000648499 -0.000294524 0.000290155 110 1 -0.000016778 0.000215224 0.000601147 111 1 0.000007110 0.000049918 0.000046662 112 1 0.000009671 0.000039286 -0.000056111 113 1 0.000008554 0.000044092 -0.000051360 114 1 0.000033823 -0.000011386 -0.000044836 115 1 0.000095384 -0.000104747 -0.000052682 116 1 -0.000107245 -0.000018950 -0.000047421 117 1 0.000026878 -0.000026395 0.000075899 118 1 -0.000220076 -0.000080676 0.000475938 119 1 -0.000273986 -0.000301701 -0.000008900 120 1 -0.000310145 -0.000041951 -0.000085712 121 1 0.000307085 0.000052966 0.000107006 122 1 0.000280144 0.000208756 -0.000277556 123 1 -0.000056453 -0.000141752 -0.000095135 124 1 0.000056310 0.000043054 0.000002371 125 1 0.000129047 -0.000075739 -0.000030823 126 1 0.000183586 -0.000080424 0.000154654 127 1 -0.000590503 -0.000420755 0.000406654 128 1 -0.000002278 -0.000108840 -0.000007446 129 1 0.000092734 0.000022049 0.000026134 130 6 -0.001202358 0.000521924 -0.002793544 131 8 0.000225186 0.000222524 0.000717694 132 6 0.003472684 -0.000092914 0.000654778 133 1 -0.000670358 -0.000695489 -0.000321306 134 1 -0.001261158 -0.000182421 0.000158039 135 1 -0.000650764 0.000903587 0.000083626 136 7 0.002997652 -0.002510984 0.001688067 137 1 0.000520902 -0.000950952 -0.002123966 138 1 0.000034495 -0.000353008 -0.000291713 139 6 -0.009952654 -0.000564876 0.000560080 140 8 0.003913557 0.000552278 -0.000089157 141 6 0.002001652 0.000806071 0.000465338 142 1 0.000251368 0.000325364 -0.000326402 143 1 0.000347407 0.000057048 -0.000146297 144 1 0.000285751 -0.000656090 0.000120358 145 7 -0.000448969 -0.000488421 0.000761538 146 1 -0.000092425 -0.000450562 -0.000030777 147 1 -0.000035619 -0.000709824 -0.000497764 148 6 -0.000409071 -0.001241868 -0.000049317 149 8 -0.000020983 0.000159215 -0.000504436 150 6 -0.001902206 -0.003151054 -0.002437123 151 1 0.000951127 0.000928612 0.000095151 152 1 0.000975551 0.000498060 0.000912450 153 1 0.000128170 0.001451746 0.000606714 154 7 -0.000302586 0.000711005 -0.000251364 155 1 -0.000248902 -0.000149767 0.000242052 156 1 0.000405666 -0.000088431 -0.000157675 ------------------------------------------------------------------- Cartesian Forces: Max 0.009952654 RMS 0.000996687 Leave Link 716 at Tue Apr 1 21:29:31 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016427770 RMS 0.001679338 Search for a local minimum. Step number 72 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16793D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 71 70 72 DE= -5.17D-04 DEPred=-8.26D-04 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 9.1104D-01 1.7875D+00 Trust test= 6.26D-01 RLast= 5.96D-01 DXMaxT set to 9.11D-01 ITU= 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 ITU= 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00092 0.00124 0.00194 0.00232 Eigenvalues --- 0.00259 0.00267 0.00274 0.00311 0.00350 Eigenvalues --- 0.00355 0.00412 0.00436 0.00477 0.00492 Eigenvalues --- 0.00550 0.00578 0.00596 0.00646 0.00680 Eigenvalues --- 0.00712 0.00751 0.00781 0.00785 0.00799 Eigenvalues --- 0.00867 0.00884 0.00997 0.01056 0.01093 Eigenvalues --- 0.01151 0.01211 0.01240 0.01319 0.01347 Eigenvalues --- 0.01384 0.01399 0.01411 0.01435 0.01446 Eigenvalues --- 0.01472 0.01487 0.01508 0.01562 0.01573 Eigenvalues --- 0.01585 0.01615 0.01620 0.01632 0.01675 Eigenvalues --- 0.01687 0.01697 0.01763 0.01834 0.01860 Eigenvalues --- 0.01909 0.01922 0.01937 0.01970 0.01976 Eigenvalues --- 0.02000 0.02016 0.02023 0.02037 0.02059 Eigenvalues --- 0.02071 0.02106 0.02111 0.02138 0.02143 Eigenvalues --- 0.02158 0.02197 0.02223 0.02227 0.02261 Eigenvalues --- 0.02297 0.02307 0.02346 0.02425 0.02495 Eigenvalues --- 0.02599 0.02673 0.02836 0.02865 0.02941 Eigenvalues --- 0.03001 0.03076 0.03254 0.03375 0.03433 Eigenvalues --- 0.03601 0.03640 0.03717 0.03766 0.03879 Eigenvalues --- 0.04001 0.04199 0.04251 0.04350 0.04383 Eigenvalues --- 0.04611 0.04672 0.04738 0.04766 0.04825 Eigenvalues --- 0.04887 0.04995 0.05035 0.05061 0.05069 Eigenvalues --- 0.05140 0.05175 0.05267 0.05341 0.05347 Eigenvalues --- 0.05399 0.05435 0.05507 0.05659 0.05667 Eigenvalues --- 0.05679 0.05687 0.05719 0.05818 0.05933 Eigenvalues --- 0.05943 0.05992 0.06086 0.06220 0.06346 Eigenvalues --- 0.06575 0.06659 0.06819 0.06898 0.06901 Eigenvalues --- 0.06993 0.07014 0.07035 0.07072 0.07074 Eigenvalues --- 0.07091 0.07175 0.07179 0.07185 0.07274 Eigenvalues --- 0.07295 0.07358 0.07441 0.07511 0.07521 Eigenvalues --- 0.07627 0.07792 0.08093 0.08142 0.08466 Eigenvalues --- 0.08890 0.09070 0.09289 0.09374 0.09660 Eigenvalues --- 0.09808 0.09826 0.09975 0.10006 0.10318 Eigenvalues --- 0.10427 0.10955 0.11214 0.11640 0.11694 Eigenvalues --- 0.11938 0.12269 0.12785 0.13041 0.13211 Eigenvalues --- 0.13334 0.13468 0.13660 0.13682 0.13891 Eigenvalues --- 0.14141 0.14270 0.14281 0.14573 0.14792 Eigenvalues --- 0.15242 0.15450 0.15675 0.15810 0.15844 Eigenvalues --- 0.15864 0.15900 0.15933 0.15969 0.15972 Eigenvalues --- 0.15985 0.15987 0.15991 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16003 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16011 0.16017 0.16026 0.16039 0.16054 Eigenvalues --- 0.16064 0.16078 0.16105 0.16128 0.16152 Eigenvalues --- 0.16214 0.16267 0.16298 0.16401 0.16436 Eigenvalues --- 0.16745 0.16958 0.17165 0.17628 0.17780 Eigenvalues --- 0.17962 0.18212 0.18301 0.18628 0.18940 Eigenvalues --- 0.19018 0.19320 0.19452 0.19602 0.19976 Eigenvalues --- 0.20139 0.20487 0.20588 0.20860 0.21179 Eigenvalues --- 0.21434 0.21824 0.22444 0.22596 0.22697 Eigenvalues --- 0.22747 0.22897 0.22986 0.23062 0.23182 Eigenvalues --- 0.23507 0.23560 0.23584 0.23617 0.23729 Eigenvalues --- 0.23770 0.23825 0.24030 0.24218 0.24321 Eigenvalues --- 0.24365 0.24441 0.24536 0.24728 0.24748 Eigenvalues --- 0.24792 0.24835 0.24869 0.24887 0.24895 Eigenvalues --- 0.24924 0.24949 0.24972 0.24980 0.24982 Eigenvalues --- 0.24995 0.25002 0.25067 0.25155 0.25209 Eigenvalues --- 0.25375 0.25461 0.25884 0.26036 0.26243 Eigenvalues --- 0.26529 0.27002 0.27187 0.27424 0.27698 Eigenvalues --- 0.27926 0.28099 0.28306 0.28441 0.28498 Eigenvalues --- 0.28643 0.28695 0.28728 0.28827 0.29602 Eigenvalues --- 0.29674 0.30176 0.30437 0.30552 0.30746 Eigenvalues --- 0.31347 0.31587 0.31756 0.31809 0.32019 Eigenvalues --- 0.32367 0.32438 0.32456 0.32517 0.32749 Eigenvalues --- 0.32807 0.33071 0.33205 0.33754 0.33796 Eigenvalues --- 0.33866 0.33884 0.33892 0.33915 0.33933 Eigenvalues --- 0.33954 0.33960 0.33965 0.33980 0.33995 Eigenvalues --- 0.34001 0.34043 0.34091 0.34130 0.34145 Eigenvalues --- 0.34172 0.34174 0.34209 0.34225 0.34237 Eigenvalues --- 0.34247 0.34271 0.34281 0.34303 0.34332 Eigenvalues --- 0.34338 0.34345 0.34349 0.34366 0.34371 Eigenvalues --- 0.34378 0.34385 0.34409 0.34422 0.34428 Eigenvalues --- 0.34430 0.34438 0.34450 0.34456 0.34471 Eigenvalues --- 0.34507 0.34523 0.34532 0.34564 0.34594 Eigenvalues --- 0.34606 0.34614 0.34672 0.34675 0.34738 Eigenvalues --- 0.34752 0.34840 0.34844 0.34984 0.35039 Eigenvalues --- 0.35286 0.35539 0.35581 0.35606 0.35631 Eigenvalues --- 0.35876 0.36142 0.36311 0.36386 0.37004 Eigenvalues --- 0.37439 0.37691 0.37994 0.38361 0.38779 Eigenvalues --- 0.39374 0.39667 0.40848 0.41188 0.41747 Eigenvalues --- 0.41847 0.42215 0.43122 0.43673 0.44015 Eigenvalues --- 0.44289 0.44710 0.45102 0.45239 0.45373 Eigenvalues --- 0.45456 0.45815 0.45944 0.46001 0.46047 Eigenvalues --- 0.46186 0.46943 0.47175 0.47683 0.48336 Eigenvalues --- 0.48514 0.48653 0.48903 0.49031 0.49213 Eigenvalues --- 0.49828 0.50388 0.51316 0.51397 0.52081 Eigenvalues --- 0.52108 0.52632 0.52819 0.53259 0.54262 Eigenvalues --- 0.55595 0.57290 0.58551 0.64676 0.67512 Eigenvalues --- 0.75479 0.78793 0.79377 0.82684 0.84456 Eigenvalues --- 0.86285 0.88579 0.89899 0.91176 0.91214 Eigenvalues --- 0.91900 0.92440 0.93196 1.50121 2.71943 Eigenvalues --- 5.28606 29.12660 RFO step: Lambda=-1.68457820D-03 EMin= 6.58191097D-04 Quartic linear search produced a step of -0.16919. Iteration 1 RMS(Cart)= 0.02750526 RMS(Int)= 0.00032324 Iteration 2 RMS(Cart)= 0.00048167 RMS(Int)= 0.00003184 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003184 ITry= 1 IFail=0 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 9.11D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96332 -0.00127 0.00178 -0.00763 -0.00585 1.95747 R2 2.74432 0.00034 -0.00057 0.00312 0.00255 2.74687 R3 2.59176 -0.00153 -0.00018 -0.00088 -0.00106 2.59070 R4 2.06320 0.00004 0.00024 -0.00072 -0.00048 2.06272 R5 2.92957 -0.00363 -0.00084 -0.00016 -0.00099 2.92858 R6 2.92650 -0.00138 -0.00072 0.00410 0.00338 2.92988 R7 2.07206 0.00001 0.00031 -0.00126 -0.00095 2.07110 R8 2.06992 0.00030 0.00003 0.00074 0.00078 2.07069 R9 2.89231 -0.00222 -0.00042 0.00036 -0.00007 2.89225 R10 2.06236 0.00011 -0.00016 0.00094 0.00078 2.06314 R11 2.06169 0.00002 0.00030 -0.00079 -0.00049 2.06120 R12 3.48543 0.00177 0.00007 -0.00266 -0.00259 3.48284 R13 3.44941 0.00020 -0.00005 0.00043 0.00038 3.44979 R14 4.76100 -0.00231 -0.00212 0.01016 0.00804 4.76903 R15 2.06570 -0.00003 -0.00001 0.00006 0.00005 2.06575 R16 2.06366 0.00005 -0.00001 -0.00000 -0.00001 2.06365 R17 2.06611 -0.00008 0.00005 -0.00026 -0.00021 2.06590 R18 2.32793 -0.00167 -0.00021 -0.00100 -0.00121 2.32672 R19 2.57076 0.00426 -0.00034 0.00383 0.00349 2.57425 R20 1.92232 -0.00070 0.00004 -0.00120 -0.00116 1.92116 R21 2.76405 -0.00045 -0.00011 0.00035 0.00024 2.76429 R22 2.59615 0.00113 0.00001 0.00063 0.00065 2.59679 R23 2.06950 -0.00013 0.00003 -0.00040 -0.00037 2.06913 R24 2.91824 0.00064 -0.00002 0.00010 0.00009 2.91833 R25 2.90475 0.00187 0.00010 0.00059 0.00069 2.90544 R26 2.06818 0.00029 -0.00003 0.00053 0.00050 2.06867 R27 2.06774 -0.00018 -0.00001 -0.00000 -0.00002 2.06773 R28 3.45856 0.00251 0.00014 0.00024 0.00037 3.45894 R29 3.60673 -0.00145 -0.00055 -0.00256 -0.00311 3.60362 R30 2.32936 0.00159 0.00007 0.00097 0.00104 2.33040 R31 2.55307 -0.00105 -0.00009 -0.00136 -0.00146 2.55161 R32 1.91895 -0.00031 -0.00013 -0.00132 -0.00145 1.91751 R33 2.75618 -0.00018 -0.00023 -0.00229 -0.00252 2.75366 R34 2.59491 -0.00111 -0.00036 -0.00100 -0.00137 2.59354 R35 2.07298 -0.00033 0.00000 -0.00108 -0.00108 2.07190 R36 2.90897 0.00032 -0.00008 -0.00030 -0.00038 2.90858 R37 2.90657 -0.00007 0.00039 0.00045 0.00083 2.90740 R38 2.06576 0.00021 0.00002 0.00069 0.00071 2.06647 R39 2.06620 0.00001 0.00003 -0.00007 -0.00003 2.06616 R40 3.48316 -0.00052 -0.00005 -0.00098 -0.00103 3.48213 R41 3.57650 -0.00058 -0.00021 -0.00037 -0.00057 3.57593 R42 2.33445 0.00024 -0.00002 0.00034 0.00031 2.33477 R43 2.56383 -0.00021 -0.00002 -0.00028 -0.00030 2.56354 R44 1.93220 -0.00010 0.00003 -0.00027 -0.00024 1.93196 R45 2.75936 -0.00012 -0.00001 -0.00041 -0.00042 2.75894 R46 2.06777 0.00000 -0.00000 -0.00000 -0.00001 2.06777 R47 2.91168 -0.00083 0.00002 0.00038 0.00040 2.91207 R48 2.92101 0.00059 0.00007 -0.00003 0.00004 2.92105 R49 2.06255 -0.00000 0.00002 -0.00027 -0.00025 2.06230 R50 2.07604 -0.00007 0.00002 -0.00015 -0.00013 2.07590 R51 2.82814 -0.00006 0.00003 -0.00027 -0.00024 2.82790 R52 2.62356 0.00050 0.00004 -0.00023 -0.00020 2.62336 R53 2.59497 -0.00086 0.00002 -0.00002 -0.00000 2.59497 R54 1.90675 -0.00001 -0.00001 0.00004 0.00003 1.90678 R55 2.57216 0.00057 -0.00001 -0.00040 -0.00040 2.57176 R56 2.04006 -0.00001 -0.00000 -0.00004 -0.00004 2.04002 R57 2.49422 0.00012 -0.00001 0.00019 0.00018 2.49440 R58 2.60635 -0.00040 0.00002 0.00022 0.00023 2.60659 R59 3.85521 -0.00022 -0.00036 -0.00003 -0.00039 3.85482 R60 2.03845 0.00013 0.00000 0.00013 0.00013 2.03858 R61 2.33121 0.00005 0.00011 -0.00024 -0.00013 2.33108 R62 2.57057 -0.00012 -0.00026 0.00052 0.00026 2.57082 R63 3.82507 -0.00167 -0.00035 0.00200 0.00165 3.82672 R64 3.86773 -0.00145 -0.00024 -0.00109 -0.00134 3.86640 R65 3.84868 0.00040 0.00012 -0.00079 -0.00066 3.84802 R66 3.80477 0.00024 0.00005 0.00086 0.00091 3.80568 R67 2.64034 -0.00048 -0.00004 -0.00108 -0.00111 2.63922 R68 2.63300 -0.00101 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-0.00113 -0.00351 -0.00463 -3.07751 D391 3.13662 0.00048 0.00087 -0.00289 -0.00202 3.13460 D392 0.01034 0.00051 0.00020 -0.00355 -0.00335 0.00699 D393 -0.09878 -0.00163 0.00075 -0.00174 -0.00099 -0.09978 D394 3.06835 -0.00012 0.00144 0.00060 0.00203 3.07039 D395 3.10185 -0.00206 -0.00060 -0.00159 -0.00219 3.09966 D396 -0.01420 -0.00056 0.00008 0.00075 0.00084 -0.01336 D397 -3.12894 -0.00026 -0.00109 0.00453 0.00344 -3.12550 D398 0.02053 -0.00006 -0.00057 0.00326 0.00268 0.02322 D399 -0.00249 -0.00028 -0.00043 0.00518 0.00475 0.00226 D400 -3.13620 -0.00009 0.00009 0.00390 0.00400 -3.13221 D401 -0.00595 -0.00006 0.00045 -0.00436 -0.00392 -0.00987 D402 -3.13943 0.00030 0.00018 -0.00095 -0.00077 -3.14020 D403 3.12733 -0.00027 -0.00010 -0.00303 -0.00313 3.12420 D404 -0.00615 0.00010 -0.00037 0.00039 0.00002 -0.00613 D405 -1.00023 -0.00011 -0.00039 0.00022 -0.00017 -1.00039 D406 1.09429 -0.00010 -0.00038 0.00004 -0.00034 1.09395 D407 -3.09925 -0.00015 -0.00048 -0.00004 -0.00052 -3.09977 D408 2.15102 0.00013 0.00024 -0.00133 -0.00109 2.14994 D409 -2.03765 0.00014 0.00025 -0.00151 -0.00126 -2.03890 D410 0.05199 0.00008 0.00016 -0.00159 -0.00144 0.05056 D411 -3.10346 0.00189 0.00032 0.00473 0.00505 -3.09841 D412 0.01286 0.00040 -0.00035 0.00243 0.00208 0.01494 D413 0.03043 0.00156 0.00058 0.00149 0.00207 0.03250 D414 -3.13643 0.00007 -0.00009 -0.00081 -0.00090 -3.13733 D415 1.90888 0.00025 -0.00068 -0.00338 -0.00406 1.90482 D416 -2.30216 -0.00046 -0.00089 -0.00585 -0.00674 -2.30890 D417 -0.25440 -0.00032 -0.00088 -0.00573 -0.00660 -0.26100 D418 -1.22315 0.00067 -0.00099 0.00064 -0.00036 -1.22351 D419 0.84899 -0.00004 -0.00121 -0.00183 -0.00304 0.84595 D420 2.89676 0.00009 -0.00119 -0.00171 -0.00290 2.89385 D421 1.93845 -0.00096 0.00292 -0.01944 -0.01652 1.92192 D422 -2.22763 -0.00052 0.00314 -0.01976 -0.01663 -2.24426 D423 -0.18881 -0.00055 0.00300 -0.02204 -0.01904 -0.20785 D424 -0.17936 -0.00028 0.00315 -0.01653 -0.01338 -0.19273 D425 1.93775 0.00016 0.00336 -0.01685 -0.01348 1.92427 D426 -2.30661 0.00013 0.00323 -0.01913 -0.01590 -2.32251 D427 -2.19946 -0.00038 0.00303 -0.01683 -0.01380 -2.21326 D428 -0.08235 0.00006 0.00325 -0.01715 -0.01390 -0.09625 D429 1.95647 0.00004 0.00311 -0.01943 -0.01632 1.94015 D430 3.11385 -0.00074 -0.00227 0.01727 0.01500 3.12885 D431 -0.05323 0.00043 -0.00237 0.02249 0.02012 -0.03310 D432 0.96324 -0.00053 -0.00266 0.02089 0.01823 0.98147 D433 -2.20383 0.00065 -0.00276 0.02611 0.02335 -2.18048 D434 -1.00775 -0.00090 -0.00253 0.01807 0.01554 -0.99221 D435 2.10836 0.00027 -0.00263 0.02330 0.02067 2.12903 D436 -2.90501 0.00000 0.01769 -0.05445 -0.03677 -2.94178 D437 -0.79258 -0.00085 0.01868 -0.06749 -0.04880 -0.84138 D438 1.27365 -0.00029 0.01986 -0.06452 -0.04466 1.22899 D439 0.21596 0.00077 0.02107 -0.05196 -0.03090 0.18506 D440 2.32839 -0.00009 0.02206 -0.06500 -0.04293 2.28546 D441 -1.88857 0.00047 0.02324 -0.06203 -0.03879 -1.92736 D442 -2.38144 0.00139 0.00036 0.02685 0.02722 -2.35423 D443 -0.24764 0.00135 0.00057 0.02609 0.02666 -0.22098 D444 1.86687 0.00114 0.00048 0.02516 0.02565 1.89251 D445 0.81509 -0.00139 -0.00532 -0.01797 -0.02329 0.79180 D446 2.94889 -0.00143 -0.00511 -0.01873 -0.02384 2.92505 D447 -1.21979 -0.00164 -0.00519 -0.01966 -0.02486 -1.24464 D448 -1.10738 -0.00058 0.01627 -0.02878 -0.01252 -1.11990 D449 0.96490 0.00065 0.01589 -0.01952 -0.00363 0.96126 D450 3.08980 -0.00080 0.01464 -0.02605 -0.01142 3.07839 D451 1.98854 -0.00057 0.00945 -0.02610 -0.01666 1.97188 D452 -2.22237 0.00066 0.00906 -0.01684 -0.00777 -2.23014 D453 -0.09746 -0.00079 0.00781 -0.02337 -0.01556 -0.11302 Item Value Threshold Converged? Maximum Force 0.016428 0.002500 NO RMS Force 0.001679 0.001667 NO Maximum Displacement 0.208960 0.010000 NO RMS Displacement 0.027491 0.006667 NO Predicted change in Energy=-9.514519D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 21:29:32 2025, MaxMem= 4026531840 cpu: 7.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.736057 -1.675775 2.785179 2 1 0 16.379890 -2.170746 2.142165 3 6 0 14.952144 -0.605858 2.190488 4 1 0 14.522726 0.001744 2.989171 5 6 0 15.806520 0.244400 1.216429 6 1 0 16.105346 -0.411425 0.390736 7 1 0 15.161386 1.021488 0.791418 8 6 0 17.114388 0.824449 1.760019 9 1 0 17.586726 0.115119 2.442440 10 1 0 17.804432 0.991509 0.931986 11 16 0 17.051674 2.401509 2.711721 12 6 0 16.188872 3.476937 1.515198 13 1 0 15.141805 3.178970 1.416010 14 1 0 16.242563 4.492678 1.912609 15 1 0 16.686032 3.450287 0.541920 16 6 0 13.763775 -1.122248 1.339055 17 8 0 12.697096 -0.510802 1.273446 18 7 0 21.372125 10.756652 0.044344 19 1 0 21.116527 10.690238 -0.937390 20 6 0 21.138361 9.520474 0.790666 21 1 0 20.150843 9.532580 1.263470 22 6 0 21.247881 8.316928 -0.170785 23 1 0 22.263795 8.263656 -0.575061 24 1 0 21.055590 7.389465 0.377025 25 16 0 20.109911 8.373627 -1.603315 26 6 0 22.144016 9.305607 1.933630 27 8 0 21.780203 8.725691 2.959349 28 7 0 21.434059 9.411525 6.233522 29 1 0 20.432714 9.503839 6.097868 30 6 0 21.853344 8.309184 7.089324 31 1 0 22.091805 8.668329 8.097417 32 6 0 20.749924 7.238223 7.156469 33 1 0 20.578497 6.809827 6.165059 34 1 0 21.076511 6.440587 7.829202 35 16 0 19.152690 7.950584 7.736807 36 6 0 23.152278 7.661333 6.579294 37 8 0 24.021685 7.278501 7.369259 38 7 0 23.237930 7.491879 5.236083 39 1 0 22.585972 7.974591 4.613877 40 6 0 24.455906 6.957573 4.633957 41 1 0 24.857095 6.227306 5.343229 42 6 0 24.192835 6.293898 3.268300 43 1 0 23.862805 7.060487 2.565156 44 1 0 25.158282 5.934768 2.886614 45 6 0 23.188085 5.184919 3.274817 46 7 0 23.499657 3.859570 3.546006 47 1 0 24.410246 3.492538 3.778911 48 6 0 22.362079 3.120871 3.434941 49 1 0 22.314468 2.053045 3.586151 50 7 0 21.341362 3.894505 3.115604 51 6 0 21.839883 5.176607 3.014144 52 1 0 21.200456 6.011563 2.773874 53 6 0 25.452836 8.132938 4.515653 54 8 0 25.605151 8.788944 3.482159 55 26 0 19.427226 3.242536 2.846993 56 6 0 20.361717 0.033461 3.615842 57 6 0 20.035347 2.612684 -0.454356 58 6 0 18.521731 6.466338 2.067354 59 6 0 18.844903 3.866569 6.140951 60 7 0 20.088825 1.646759 1.790363 61 6 0 20.324619 0.382867 2.264148 62 6 0 20.534659 -0.563104 1.166739 63 6 0 20.501263 0.180159 0.017766 64 6 0 20.215773 1.554884 0.424402 65 6 0 20.657313 -0.318616 -1.390552 66 6 0 20.605965 -2.059135 1.319069 67 6 0 19.214603 -2.696319 1.553351 68 6 0 18.272657 -2.765448 0.323583 69 8 0 18.769731 -2.835099 -0.820369 70 8 0 17.023720 -2.786453 0.608316 71 7 0 19.297819 4.343756 1.127481 72 6 0 19.616806 3.909534 -0.133636 73 6 0 19.431769 4.966261 -1.102897 74 6 0 18.981233 6.064717 -0.396512 75 6 0 18.916311 5.652562 1.000441 76 6 0 19.694421 4.841357 -2.577228 77 6 0 18.612361 7.420886 -0.906106 78 6 0 17.549258 7.434899 -2.012242 79 7 0 18.744891 4.845107 3.901806 80 6 0 18.458545 6.095999 3.410041 81 6 0 18.109649 7.002482 4.486262 82 6 0 18.178511 6.265169 5.647754 83 6 0 18.591739 4.919919 5.255982 84 6 0 17.851802 8.469880 4.291986 85 6 0 17.923022 6.679109 7.064445 86 6 0 16.520441 7.244454 7.333814 87 7 0 19.575834 2.163615 4.540971 88 6 0 19.315133 2.602068 5.812686 89 6 0 19.617283 1.561470 6.788711 90 6 0 20.070778 0.479286 6.086393 91 6 0 20.025120 0.875874 4.673701 92 6 0 19.434247 1.707379 8.270412 93 6 0 20.518634 -0.860069 6.594334 94 6 0 19.554531 -2.034465 6.280726 95 6 0 20.095259 -3.066939 5.221355 96 8 0 19.316810 -4.019129 4.985051 97 8 0 21.225821 -2.821196 4.711858 98 1 0 20.000605 2.558726 8.674889 99 1 0 18.380268 1.868920 8.537023 100 1 0 19.768439 0.808555 8.797067 101 1 0 18.752458 8.973995 3.913432 102 1 0 17.052650 8.650062 3.560528 103 1 0 17.567102 8.965625 5.222953 104 1 0 20.482521 4.108913 -2.780055 105 1 0 18.802970 4.511250 -3.130375 106 1 0 20.016111 5.796262 -3.005468 107 1 0 20.243620 -1.330710 -1.463438 108 1 0 20.130131 0.317208 -2.110341 109 1 0 21.715266 -0.342395 -1.698881 110 1 0 19.325922 -2.596969 7.195145 111 1 0 18.589996 -1.662351 5.915217 112 1 0 16.318701 8.144232 6.746620 113 1 0 15.775473 6.488789 7.061966 114 1 0 16.392314 7.489516 8.395181 115 1 0 17.879236 6.891040 -2.901347 116 1 0 16.642465 6.947041 -1.638659 117 1 0 17.296447 8.460517 -2.307348 118 1 0 19.370471 -3.721405 1.914636 119 1 0 18.708162 -2.187189 2.378728 120 1 0 21.473872 -1.137432 6.128711 121 1 0 20.688274 -0.782814 7.676405 122 1 0 21.037752 -2.503769 0.416727 123 1 0 21.236025 -2.327942 2.175587 124 1 0 18.677479 4.046988 7.197474 125 1 0 18.248023 7.491745 1.841703 126 1 0 20.196759 2.398617 -1.505325 127 1 0 20.669543 -0.981364 3.870749 128 1 0 18.051523 5.813492 7.716162 129 1 0 18.247466 8.040191 -0.083771 130 6 0 15.313599 -2.317430 3.920645 131 8 0 14.398436 -1.892800 4.628254 132 6 0 16.054260 -3.609995 4.226279 133 1 0 15.515144 -4.138051 5.016677 134 1 0 16.110711 -4.239349 3.330168 135 1 0 17.094534 -3.457171 4.549483 136 7 0 14.027530 -2.240852 0.607731 137 1 0 14.987000 -2.585627 0.492898 138 1 0 13.338346 -2.491729 -0.086880 139 6 0 21.188195 11.978330 0.646006 140 8 0 21.086585 12.111376 1.858905 141 6 0 21.112084 13.166991 -0.302632 142 1 0 21.729745 13.977018 0.094319 143 1 0 21.430049 12.932103 -1.322992 144 1 0 20.077475 13.528301 -0.331210 145 7 0 23.420165 9.665872 1.678985 146 1 0 24.164806 9.454733 2.347289 147 1 0 23.629528 10.214230 0.858047 148 6 0 22.230632 10.518733 6.081327 149 8 0 23.392501 10.537907 6.480615 150 6 0 21.591641 11.674517 5.331583 151 1 0 21.375468 11.387194 4.295730 152 1 0 20.642229 11.978541 5.789228 153 1 0 22.285411 12.515307 5.327295 154 7 0 26.114885 8.403632 5.672874 155 1 0 25.698778 8.032404 6.528174 156 1 0 26.521247 9.330022 5.733148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0337732 0.0148556 0.0133029 Leave Link 202 at Tue Apr 1 21:29:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18752.7266399409 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 21:29:32 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75093 LenP2D= 218340. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1311 1317 1318 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 21:29:35 2025, MaxMem= 4026531840 cpu: 61.1 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 21:29:35 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.004289 -0.006070 -0.004032 Rot= 1.000000 -0.000088 0.000053 -0.000130 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98150924613 Leave Link 401 at Tue Apr 1 21:29:46 2025, MaxMem= 4026531840 cpu: 187.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87592636640 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87592636640 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-03 BMatP= 4.26D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.801 Goal= None Shift= 0.000 GapD= 0.801 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.78D-05 MaxDP=8.57D-03 OVMax= 9.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.78D-05 CP: 1.00D+00 E= -5072.88345109377 Delta-E= -0.007524727371 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88345109377 IErMin= 2 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-05 BMatP= 4.26D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.562D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.46D-03 DE=-7.52D-03 OVMax= 5.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 1.07D+00 E= -5072.88341536641 Delta-E= 0.000035727360 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88345109377 IErMin= 2 ErrMin= 2.02D-04 ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 7.74D-05 IDIUse=3 WtCom= 3.36D-01 WtEn= 6.64D-01 Coeff-Com: -0.468D-01 0.670D+00 0.377D+00 Coeff-En: 0.000D+00 0.587D+00 0.413D+00 Coeff: -0.157D-01 0.615D+00 0.401D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.24D-03 DE= 3.57D-05 OVMax= 7.11D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.32D-06 CP: 1.00D+00 1.08D+00 2.64D-01 E= -5072.88352629807 Delta-E= -0.000110931658 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88352629807 IErMin= 4 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 7.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.228D-01 0.280D+00 0.318D+00 0.425D+00 Coeff-En: 0.000D+00 0.000D+00 0.276D+00 0.724D+00 Coeff: -0.228D-01 0.279D+00 0.318D+00 0.426D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=5.92D-04 DE=-1.11D-04 OVMax= 3.97D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 1.08D+00 4.87D-01 4.06D-01 E= -5072.88356314772 Delta-E= -0.000036849648 Rises=F Damp=F DIIS: error= 9.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88356314772 IErMin= 5 ErrMin= 9.88D-05 ErrMax= 9.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-06 BMatP= 4.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.123D+00 0.203D+00 0.355D+00 0.330D+00 Coeff: -0.111D-01 0.123D+00 0.203D+00 0.355D+00 0.330D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=5.30D-04 DE=-3.68D-05 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.08D+00 4.75D-01 5.24D-01 4.92D-01 E= -5072.88357004813 Delta-E= -0.000006900409 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88357004813 IErMin= 6 ErrMin= 6.04D-05 ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 9.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.462D-01 0.111D+00 0.224D+00 0.299D+00 0.325D+00 Coeff: -0.479D-02 0.462D-01 0.111D+00 0.224D+00 0.299D+00 0.325D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.79D-04 DE=-6.90D-06 OVMax= 5.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.15D-07 CP: 1.00D+00 1.08D+00 4.70D-01 5.73D-01 4.97D-01 CP: 4.96D-01 E= -5072.88357142132 Delta-E= -0.000001373191 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88357142132 IErMin= 7 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 2.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-03 0.176D-02 0.335D-01 0.860D-01 0.162D+00 0.292D+00 Coeff-Com: 0.425D+00 Coeff: -0.759D-03 0.176D-02 0.335D-01 0.860D-01 0.162D+00 0.292D+00 Coeff: 0.425D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=9.91D-05 DE=-1.37D-06 OVMax= 3.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.51D-07 CP: 1.00D+00 1.08D+00 4.83D-01 5.63D-01 5.68D-01 CP: 5.95D-01 5.91D-01 E= -5072.88357188067 Delta-E= -0.000000459346 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88357188067 IErMin= 8 ErrMin= 4.62D-06 ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 4.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-03-0.104D-01-0.337D-02 0.657D-02 0.411D-01 0.124D+00 Coeff-Com: 0.286D+00 0.555D+00 Coeff: 0.617D-03-0.104D-01-0.337D-02 0.657D-02 0.411D-01 0.124D+00 Coeff: 0.286D+00 0.555D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=7.54D-05 DE=-4.59D-07 OVMax= 1.44D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 1.08D+00 4.82D-01 5.71D-01 5.78D-01 CP: 6.56D-01 7.83D-01 1.03D+00 E= -5072.88357197796 Delta-E= -0.000000097298 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88357197796 IErMin= 9 ErrMin= 3.21D-06 ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.585D-02-0.782D-02-0.120D-01-0.811D-02 0.133D-01 Coeff-Com: 0.727D-01 0.288D+00 0.659D+00 Coeff: 0.460D-03-0.585D-02-0.782D-02-0.120D-01-0.811D-02 0.133D-01 Coeff: 0.727D-01 0.288D+00 0.659D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=6.78D-05 DE=-9.73D-08 OVMax= 1.28D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.08D+00 4.82D-01 5.74D-01 5.92D-01 CP: 6.96D-01 8.72D-01 1.34D+00 1.19D+00 E= -5072.88357202140 Delta-E= -0.000000043437 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88357202140 IErMin=10 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 8.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-04 0.216D-02-0.404D-02-0.138D-01-0.334D-01-0.699D-01 Coeff-Com: -0.127D+00-0.130D+00 0.538D+00 0.838D+00 Coeff: -0.306D-04 0.216D-02-0.404D-02-0.138D-01-0.334D-01-0.699D-01 Coeff: -0.127D+00-0.130D+00 0.538D+00 0.838D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=9.48D-05 DE=-4.34D-08 OVMax= 1.83D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.08D+00 4.83D-01 5.78D-01 6.06D-01 CP: 7.47D-01 1.01D+00 1.73D+00 1.92D+00 8.78D-01 E= -5072.88357205821 Delta-E= -0.000000036805 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88357205821 IErMin=11 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 5.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.515D-02 0.143D-03-0.717D-02-0.282D-01-0.740D-01 Coeff-Com: -0.160D+00-0.272D+00 0.182D+00 0.810D+00 0.544D+00 Coeff: -0.263D-03 0.515D-02 0.143D-03-0.717D-02-0.282D-01-0.740D-01 Coeff: -0.160D+00-0.272D+00 0.182D+00 0.810D+00 0.544D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=6.54D-05 DE=-3.68D-08 OVMax= 1.30D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.08D+00 4.84D-01 5.81D-01 6.16D-01 CP: 7.78D-01 1.10D+00 2.02D+00 2.32D+00 1.52D+00 CP: 5.91D-01 E= -5072.88357207620 Delta-E= -0.000000017993 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88357207620 IErMin=12 ErrMin= 7.91D-07 ErrMax= 7.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-10 BMatP= 4.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.308D-02 0.142D-02-0.735D-03-0.949D-02-0.308D-01 Coeff-Com: -0.749D-01-0.155D+00-0.480D-01 0.314D+00 0.398D+00 0.603D+00 Coeff: -0.182D-03 0.308D-02 0.142D-02-0.735D-03-0.949D-02-0.308D-01 Coeff: -0.749D-01-0.155D+00-0.480D-01 0.314D+00 0.398D+00 0.603D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=2.91D-05 DE=-1.80D-08 OVMax= 6.19D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.08D+00 4.84D-01 5.82D-01 6.20D-01 CP: 7.94D-01 1.14D+00 2.14D+00 2.54D+00 1.62D+00 CP: 8.85D-01 8.24D-01 E= -5072.88357207897 Delta-E= -0.000000002772 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88357207897 IErMin=13 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 9.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-04 0.737D-03 0.855D-03 0.118D-02 0.670D-03-0.215D-02 Coeff-Com: -0.953D-02-0.336D-01-0.759D-01 0.819D-02 0.123D+00 0.386D+00 Coeff-Com: 0.600D+00 Coeff: -0.544D-04 0.737D-03 0.855D-03 0.118D-02 0.670D-03-0.215D-02 Coeff: -0.953D-02-0.336D-01-0.759D-01 0.819D-02 0.123D+00 0.386D+00 Coeff: 0.600D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=9.68D-06 DE=-2.77D-09 OVMax= 2.27D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.08D+00 4.84D-01 5.82D-01 6.21D-01 CP: 7.97D-01 1.15D+00 2.18D+00 2.61D+00 1.71D+00 CP: 9.17D-01 1.02D+00 9.19D-01 E= -5072.88357207885 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88357207897 IErMin=14 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-05-0.176D-03 0.213D-03 0.797D-03 0.219D-02 0.474D-02 Coeff-Com: 0.877D-02 0.101D-01-0.369D-01-0.567D-01-0.237D-02 0.117D+00 Coeff-Com: 0.371D+00 0.582D+00 Coeff: 0.312D-05-0.176D-03 0.213D-03 0.797D-03 0.219D-02 0.474D-02 Coeff: 0.877D-02 0.101D-01-0.369D-01-0.567D-01-0.237D-02 0.117D+00 Coeff: 0.371D+00 0.582D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=3.42D-06 DE= 1.24D-10 OVMax= 8.15D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 1.08D+00 4.84D-01 5.82D-01 6.22D-01 CP: 7.99D-01 1.16D+00 2.20D+00 2.62D+00 1.72D+00 CP: 9.51D-01 1.08D+00 1.12D+00 1.01D+00 E= -5072.88357207874 Delta-E= 0.000000000106 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -5072.88357207897 IErMin=15 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-12 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.245D-03-0.567D-04 0.197D-03 0.105D-02 0.297D-02 Coeff-Com: 0.665D-02 0.122D-01-0.462D-02-0.323D-01-0.261D-01-0.148D-01 Coeff-Com: 0.772D-01 0.315D+00 0.663D+00 Coeff: 0.126D-04-0.245D-03-0.567D-04 0.197D-03 0.105D-02 0.297D-02 Coeff: 0.665D-02 0.122D-01-0.462D-02-0.323D-01-0.261D-01-0.148D-01 Coeff: 0.772D-01 0.315D+00 0.663D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=2.32D-06 DE= 1.06D-10 OVMax= 4.26D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.80D-09 CP: 1.00D+00 1.08D+00 4.84D-01 5.82D-01 6.22D-01 CP: 7.99D-01 1.16D+00 2.20D+00 2.63D+00 1.73D+00 CP: 9.64D-01 1.13D+00 1.24D+00 1.29D+00 1.22D+00 E= -5072.88357207894 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 9.15D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -5072.88357207897 IErMin=16 ErrMin= 9.15D-08 ErrMax= 9.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 8.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-05-0.657D-04-0.146D-03-0.277D-03-0.466D-03-0.493D-03 Coeff-Com: -0.345D-03 0.285D-02 0.162D-01 0.932D-02-0.160D-01-0.711D-01 Coeff-Com: -0.149D+00-0.108D+00 0.432D+00 0.887D+00 Coeff: 0.663D-05-0.657D-04-0.146D-03-0.277D-03-0.466D-03-0.493D-03 Coeff: -0.345D-03 0.285D-02 0.162D-01 0.932D-02-0.160D-01-0.711D-01 Coeff: -0.149D+00-0.108D+00 0.432D+00 0.887D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=3.19D-06 DE=-1.93D-10 OVMax= 5.30D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.49D-09 CP: 1.00D+00 1.08D+00 4.84D-01 5.82D-01 6.22D-01 CP: 8.00D-01 1.16D+00 2.20D+00 2.63D+00 1.74D+00 CP: 9.76D-01 1.17D+00 1.39D+00 1.63D+00 1.86D+00 CP: 1.24D+00 E= -5072.88357207841 Delta-E= 0.000000000531 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -5072.88357207897 IErMin=17 ErrMin= 5.05D-08 ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-06 0.651D-04-0.881D-04-0.313D-03-0.862D-03-0.182D-02 Coeff-Com: -0.340D-02-0.363D-02 0.151D-01 0.227D-01-0.253D-03-0.497D-01 Coeff-Com: -0.154D+00-0.235D+00 0.304D-01 0.713D+00 0.669D+00 Coeff: -0.674D-06 0.651D-04-0.881D-04-0.313D-03-0.862D-03-0.182D-02 Coeff: -0.340D-02-0.363D-02 0.151D-01 0.227D-01-0.253D-03-0.497D-01 Coeff: -0.154D+00-0.235D+00 0.304D-01 0.713D+00 0.669D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=2.20D-06 DE= 5.31D-10 OVMax= 3.83D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.45D-09 CP: 1.00D+00 1.08D+00 4.84D-01 5.82D-01 6.22D-01 CP: 8.00D-01 1.16D+00 2.20D+00 2.64D+00 1.74D+00 CP: 9.86D-01 1.20D+00 1.48D+00 1.87D+00 2.27D+00 CP: 1.78D+00 8.78D-01 E= -5072.88357208014 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88357208014 IErMin=18 ErrMin= 2.09D-08 ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-05 0.624D-04-0.154D-04-0.127D-03-0.439D-03-0.106D-02 Coeff-Com: -0.216D-02-0.335D-02 0.529D-02 0.122D-01 0.474D-02-0.120D-01 Coeff-Com: -0.573D-01-0.125D+00-0.109D+00 0.210D+00 0.441D+00 0.637D+00 Coeff: -0.237D-05 0.624D-04-0.154D-04-0.127D-03-0.439D-03-0.106D-02 Coeff: -0.216D-02-0.335D-02 0.529D-02 0.122D-01 0.474D-02-0.120D-01 Coeff: -0.573D-01-0.125D+00-0.109D+00 0.210D+00 0.441D+00 0.637D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.46D-09 MaxDP=9.26D-07 DE=-1.74D-09 OVMax= 1.63D-06 SCF Done: E(RB3LYP) = -5072.88357208 A.U. after 18 cycles NFock= 18 Conv=0.25D-08 -V/T= 2.0158 KE= 4.994030280908D+03 PE=-4.948885695292D+04 EE= 2.066921645999D+04 Leave Link 502 at Tue Apr 1 21:36:45 2025, MaxMem= 4026531840 cpu: 7523.0 elap: 418.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 21:36:45 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75093 LenP2D= 218340. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 21:36:46 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 21:36:46 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 21:38:04 2025, MaxMem= 4026531840 cpu: 1413.9 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.93004724D+01 1.29930358D+00-1.31592796D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000999871 0.000756447 0.000823490 2 1 -0.000451768 -0.000791781 -0.001420380 3 6 -0.000312102 -0.001559034 -0.001160851 4 1 -0.000186946 0.000066812 0.000187266 5 6 -0.000015047 -0.000882722 0.002466222 6 1 0.000090431 -0.000354324 0.000087068 7 1 0.000115994 0.000014653 -0.000385832 8 6 -0.000595145 -0.000207927 -0.000334126 9 1 -0.000248686 -0.000059843 -0.000098927 10 1 -0.000566630 0.000117646 -0.000033076 11 16 0.000036073 0.000847656 -0.000624612 12 6 -0.000099378 0.000435820 0.000294433 13 1 0.000058674 0.000141334 0.000026769 14 1 -0.000012017 0.000173799 -0.000023632 15 1 0.000068076 -0.000044644 0.000007759 16 6 -0.000549662 0.004537873 0.000154019 17 8 0.000407094 -0.001675082 0.000316481 18 7 0.000073806 -0.000600807 0.000022102 19 1 0.000551095 0.000263360 0.000163472 20 6 -0.000245691 0.000155454 0.000119760 21 1 0.000032066 0.000285612 0.000026411 22 6 0.000679806 0.000166542 0.000067120 23 1 0.000139997 -0.000003071 0.000093654 24 1 0.000006174 0.000108728 -0.000141817 25 16 -0.001135118 -0.000647531 0.000097061 26 6 0.001684150 0.000357524 -0.000749706 27 8 -0.000404699 -0.000619753 0.000703936 28 7 0.000365424 0.002044093 0.003171904 29 1 0.000463824 -0.000756374 -0.001948249 30 6 -0.000876691 0.000501094 -0.000514526 31 1 0.000403896 0.000257937 -0.000192924 32 6 -0.000070593 0.000229137 0.000412656 33 1 -0.000050650 -0.000100985 -0.000052382 34 1 0.000048259 -0.000017514 -0.000047792 35 16 -0.000040852 -0.000330760 0.000068843 36 6 -0.000188655 0.000010596 -0.000983633 37 8 -0.000083671 -0.000461443 0.000476125 38 7 0.000082731 -0.000117639 -0.000232227 39 1 0.000038500 0.000128832 -0.000054924 40 6 0.000108526 -0.000118991 0.000275192 41 1 0.000041918 -0.000139886 -0.000108477 42 6 0.000052648 0.000028302 0.000009515 43 1 -0.000009658 0.000110486 -0.000003166 44 1 -0.000028604 0.000001610 -0.000001229 45 6 -0.000218322 0.000203310 -0.000062179 46 7 0.000120143 -0.000234529 0.000142167 47 1 0.000020488 0.000033136 -0.000176646 48 6 -0.000155527 0.000103955 0.000324562 49 1 -0.000048200 -0.000005435 -0.000035530 50 7 0.000056008 -0.000154471 -0.000295979 51 6 0.000176283 -0.000036032 -0.000005167 52 1 -0.000064836 0.000024088 -0.000125406 53 6 -0.000780130 0.001095826 0.000805096 54 8 0.000401041 -0.000177166 -0.000462088 55 26 0.000310936 0.000171179 0.000131725 56 6 -0.000030822 -0.000117550 -0.000021166 57 6 -0.000101720 -0.000265794 -0.000373894 58 6 0.000131979 -0.000286399 -0.000291393 59 6 -0.000024261 0.000158591 0.000090142 60 7 -0.000006260 -0.000100355 0.000551307 61 6 -0.000490737 0.000216061 0.000344996 62 6 0.000958974 -0.000333553 -0.001158777 63 6 -0.001009530 -0.000171869 0.000369097 64 6 0.000749763 0.000006632 -0.000644568 65 6 0.002038594 -0.000001346 0.000623035 66 6 -0.000561628 0.000398561 0.000255223 67 6 0.000765136 -0.001236803 0.000181700 68 6 0.002053213 0.001863334 -0.001393235 69 8 -0.000307457 -0.000672666 0.000567341 70 8 -0.004100047 0.000129589 0.001034111 71 7 0.000081639 -0.000564980 0.000191660 72 6 -0.000108307 0.000094091 0.000437827 73 6 -0.000125932 -0.000147944 0.000057849 74 6 -0.000101135 -0.000065128 0.000071363 75 6 -0.000476413 0.000893003 0.000105733 76 6 -0.000072564 0.000130039 0.000014658 77 6 0.001112260 0.000369170 -0.000240184 78 6 -0.000158999 0.000010153 -0.000080110 79 7 0.000419277 0.000149951 -0.000056417 80 6 -0.000099871 -0.000124959 0.000438030 81 6 0.000747910 0.000131528 -0.000561189 82 6 -0.000490384 -0.000647195 0.000051557 83 6 -0.000044885 0.000088471 0.000193085 84 6 -0.000468655 -0.000177609 0.000197729 85 6 0.000140435 0.000376791 0.000313253 86 6 -0.000081701 -0.000026922 0.000096944 87 7 0.000325667 0.000528988 0.000626553 88 6 0.000080930 -0.000093638 -0.000826828 89 6 -0.000006777 -0.000118845 0.000160743 90 6 -0.000054373 0.000173213 -0.000296560 91 6 0.000162471 -0.000544314 0.000227490 92 6 0.000000084 -0.000036281 -0.000034627 93 6 -0.000115484 -0.000087388 0.000197081 94 6 0.000496935 -0.000633801 0.000036863 95 6 -0.002563567 0.001311206 -0.000427603 96 8 0.000906530 -0.000408831 0.000359215 97 8 0.001641001 -0.000276848 -0.000373455 98 1 -0.000006964 0.000022155 0.000039284 99 1 -0.000022179 -0.000018785 -0.000036199 100 1 -0.000001580 -0.000069696 -0.000027784 101 1 0.000059720 -0.000019976 -0.000365049 102 1 -0.000234696 0.000162978 -0.000087308 103 1 0.000389935 -0.000133957 0.000006066 104 1 0.000121529 0.000011445 -0.000016624 105 1 0.000026179 -0.000157719 0.000031914 106 1 -0.000099313 0.000005041 0.000021787 107 1 -0.000962864 0.000277599 -0.000259386 108 1 -0.000831567 0.000059814 -0.000306389 109 1 -0.000398283 0.000090062 0.000196199 110 1 -0.000061013 0.000059384 0.000173965 111 1 -0.000107813 -0.000137791 0.000083195 112 1 -0.000035126 -0.000013773 -0.000010933 113 1 0.000014848 0.000027637 -0.000043751 114 1 0.000014677 -0.000020915 0.000008425 115 1 0.000064741 -0.000034384 -0.000003715 116 1 -0.000071153 0.000018122 -0.000034234 117 1 -0.000004068 0.000023429 0.000031867 118 1 -0.000183416 -0.000119873 0.000458988 119 1 -0.000144554 -0.000132681 0.000034073 120 1 -0.000128435 -0.000132455 -0.000053092 121 1 0.000073075 0.000148818 0.000073971 122 1 0.000087014 0.000235781 -0.000065453 123 1 0.000045940 -0.000162042 -0.000077807 124 1 0.000043729 0.000046306 0.000031591 125 1 -0.000031745 0.000171094 0.000048308 126 1 0.000179687 -0.000083600 0.000031726 127 1 -0.000096685 0.000063443 0.000090972 128 1 0.000019476 -0.000096120 -0.000028726 129 1 -0.000078299 -0.000085892 0.000043626 130 6 -0.000752192 0.000556302 -0.002387963 131 8 -0.000650134 0.000455196 0.000819024 132 6 0.001978259 0.000091787 -0.000001080 133 1 -0.000145638 -0.000065295 -0.000034244 134 1 -0.000620564 -0.000043816 -0.000177898 135 1 -0.000319712 0.000188364 0.000600031 136 7 0.003663735 -0.002360720 0.000395004 137 1 -0.000602019 0.000017227 -0.000289686 138 1 0.000280976 -0.000019613 -0.000245413 139 6 -0.002542023 -0.000039477 0.000657324 140 8 0.001031108 0.000072388 -0.000083918 141 6 0.000091966 0.000365780 0.000112526 142 1 0.000188893 0.000043766 -0.000077856 143 1 0.000190084 0.000003272 -0.000048421 144 1 0.000154382 -0.000162356 -0.000108698 145 7 -0.000588250 0.000056991 0.000632803 146 1 -0.000010191 -0.000169428 0.000117231 147 1 -0.000050854 -0.000301574 -0.000230228 148 6 -0.000730280 -0.001638361 -0.001533487 149 8 0.000219551 0.000096101 0.000395517 150 6 -0.001190705 -0.001654020 -0.001612546 151 1 0.000728677 0.000562219 0.000150848 152 1 0.000449026 0.000262443 0.000816342 153 1 -0.000080600 0.000900676 0.000471126 154 7 0.000053922 -0.000110175 -0.000474712 155 1 0.000083292 -0.000154114 0.000103310 156 1 0.000122551 -0.000120462 -0.000168346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004537873 RMS 0.000652751 Leave Link 716 at Tue Apr 1 21:38:04 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015693912 RMS 0.001236071 Search for a local minimum. Step number 73 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12361D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 71 72 73 DE= -1.08D-03 DEPred=-9.51D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.5322D+00 8.7439D-01 Trust test= 1.13D+00 RLast= 2.91D-01 DXMaxT set to 9.11D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 ITU= -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00092 0.00123 0.00194 0.00232 Eigenvalues --- 0.00259 0.00267 0.00270 0.00319 0.00345 Eigenvalues --- 0.00368 0.00417 0.00436 0.00455 0.00494 Eigenvalues --- 0.00545 0.00575 0.00590 0.00640 0.00673 Eigenvalues --- 0.00708 0.00750 0.00763 0.00781 0.00790 Eigenvalues --- 0.00856 0.00885 0.01005 0.01054 0.01074 Eigenvalues --- 0.01127 0.01194 0.01239 0.01314 0.01348 Eigenvalues --- 0.01381 0.01390 0.01405 0.01430 0.01439 Eigenvalues --- 0.01464 0.01482 0.01505 0.01553 0.01573 Eigenvalues --- 0.01587 0.01609 0.01626 0.01629 0.01680 Eigenvalues --- 0.01686 0.01697 0.01763 0.01845 0.01860 Eigenvalues --- 0.01886 0.01920 0.01938 0.01958 0.01982 Eigenvalues --- 0.01988 0.02006 0.02021 0.02050 0.02065 Eigenvalues --- 0.02073 0.02110 0.02122 0.02142 0.02154 Eigenvalues --- 0.02160 0.02196 0.02224 0.02232 0.02263 Eigenvalues --- 0.02276 0.02329 0.02344 0.02487 0.02498 Eigenvalues --- 0.02624 0.02676 0.02836 0.02870 0.02958 Eigenvalues --- 0.03057 0.03097 0.03232 0.03358 0.03467 Eigenvalues --- 0.03585 0.03642 0.03732 0.03766 0.03850 Eigenvalues --- 0.04035 0.04157 0.04237 0.04347 0.04395 Eigenvalues --- 0.04619 0.04669 0.04738 0.04764 0.04827 Eigenvalues --- 0.04859 0.04997 0.05029 0.05043 0.05060 Eigenvalues --- 0.05166 0.05193 0.05281 0.05343 0.05348 Eigenvalues --- 0.05400 0.05427 0.05505 0.05663 0.05667 Eigenvalues --- 0.05676 0.05689 0.05724 0.05812 0.05845 Eigenvalues --- 0.05983 0.06029 0.06112 0.06237 0.06426 Eigenvalues --- 0.06585 0.06607 0.06807 0.06903 0.06913 Eigenvalues --- 0.06968 0.07002 0.07026 0.07067 0.07075 Eigenvalues --- 0.07082 0.07167 0.07175 0.07179 0.07253 Eigenvalues --- 0.07295 0.07331 0.07455 0.07503 0.07522 Eigenvalues --- 0.07595 0.07784 0.08087 0.08143 0.08348 Eigenvalues --- 0.08788 0.09031 0.09237 0.09286 0.09640 Eigenvalues --- 0.09791 0.09807 0.09918 0.10020 0.10284 Eigenvalues --- 0.10400 0.10978 0.11218 0.11653 0.11682 Eigenvalues --- 0.11899 0.12241 0.12764 0.13039 0.13214 Eigenvalues --- 0.13337 0.13473 0.13594 0.13693 0.13940 Eigenvalues --- 0.14093 0.14244 0.14298 0.14542 0.14927 Eigenvalues --- 0.15245 0.15534 0.15644 0.15756 0.15830 Eigenvalues --- 0.15862 0.15892 0.15913 0.15970 0.15972 Eigenvalues --- 0.15981 0.15986 0.15992 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16004 0.16006 0.16007 Eigenvalues --- 0.16013 0.16018 0.16023 0.16034 0.16052 Eigenvalues --- 0.16065 0.16075 0.16084 0.16124 0.16154 Eigenvalues --- 0.16221 0.16267 0.16277 0.16329 0.16441 Eigenvalues --- 0.16764 0.16805 0.17106 0.17595 0.17776 Eigenvalues --- 0.17962 0.18238 0.18317 0.18652 0.18934 Eigenvalues --- 0.19017 0.19313 0.19447 0.19619 0.19984 Eigenvalues --- 0.20138 0.20387 0.20587 0.20871 0.21176 Eigenvalues --- 0.21474 0.21804 0.22426 0.22598 0.22707 Eigenvalues --- 0.22875 0.22900 0.23018 0.23079 0.23150 Eigenvalues --- 0.23450 0.23531 0.23590 0.23647 0.23724 Eigenvalues --- 0.23780 0.23831 0.24004 0.24208 0.24304 Eigenvalues --- 0.24329 0.24437 0.24446 0.24719 0.24742 Eigenvalues --- 0.24815 0.24861 0.24867 0.24895 0.24905 Eigenvalues --- 0.24939 0.24958 0.24976 0.24982 0.24987 Eigenvalues --- 0.24997 0.25021 0.25047 0.25157 0.25251 Eigenvalues --- 0.25376 0.25482 0.25854 0.26013 0.26237 Eigenvalues --- 0.26496 0.27120 0.27165 0.27422 0.27648 Eigenvalues --- 0.27905 0.28077 0.28308 0.28438 0.28495 Eigenvalues --- 0.28643 0.28680 0.28728 0.28800 0.29566 Eigenvalues --- 0.29684 0.30143 0.30433 0.30567 0.30740 Eigenvalues --- 0.31346 0.31585 0.31749 0.31804 0.32037 Eigenvalues --- 0.32371 0.32438 0.32456 0.32517 0.32752 Eigenvalues --- 0.32806 0.33158 0.33241 0.33739 0.33796 Eigenvalues --- 0.33866 0.33888 0.33896 0.33924 0.33933 Eigenvalues --- 0.33953 0.33962 0.33976 0.33986 0.33999 Eigenvalues --- 0.34000 0.34050 0.34077 0.34129 0.34158 Eigenvalues --- 0.34173 0.34177 0.34209 0.34225 0.34236 Eigenvalues --- 0.34247 0.34270 0.34279 0.34297 0.34331 Eigenvalues --- 0.34336 0.34348 0.34350 0.34362 0.34368 Eigenvalues --- 0.34378 0.34380 0.34412 0.34422 0.34428 Eigenvalues --- 0.34431 0.34447 0.34454 0.34463 0.34480 Eigenvalues --- 0.34498 0.34523 0.34528 0.34556 0.34571 Eigenvalues --- 0.34608 0.34615 0.34672 0.34704 0.34736 Eigenvalues --- 0.34744 0.34841 0.34866 0.34968 0.35058 Eigenvalues --- 0.35262 0.35503 0.35579 0.35599 0.35662 Eigenvalues --- 0.35858 0.36143 0.36310 0.36389 0.37011 Eigenvalues --- 0.37440 0.37668 0.37994 0.38480 0.38783 Eigenvalues --- 0.39348 0.39665 0.40853 0.41160 0.41757 Eigenvalues --- 0.41869 0.42215 0.43242 0.43839 0.44143 Eigenvalues --- 0.44454 0.44693 0.45146 0.45233 0.45379 Eigenvalues --- 0.45457 0.45809 0.45944 0.46001 0.46086 Eigenvalues --- 0.46196 0.46875 0.47187 0.47744 0.48392 Eigenvalues --- 0.48515 0.48693 0.48930 0.49040 0.49273 Eigenvalues --- 0.49780 0.50426 0.51314 0.51384 0.52105 Eigenvalues --- 0.52596 0.52631 0.52871 0.53576 0.54322 Eigenvalues --- 0.55587 0.58547 0.58958 0.63955 0.65703 Eigenvalues --- 0.75372 0.78073 0.79785 0.82683 0.84865 Eigenvalues --- 0.88111 0.89366 0.90099 0.91189 0.91362 Eigenvalues --- 0.92299 0.92628 0.93225 1.49037 2.75788 Eigenvalues --- 5.04306 28.63349 RFO step: Lambda=-1.33853810D-03 EMin= 6.58444858D-04 Quartic linear search produced a step of 0.28059. Iteration 1 RMS(Cart)= 0.03383838 RMS(Int)= 0.00045879 Iteration 2 RMS(Cart)= 0.00070328 RMS(Int)= 0.00006339 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00006339 ITry= 1 IFail=0 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 9.11D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95747 0.00098 -0.00164 0.00138 -0.00026 1.95721 R2 2.74687 -0.00155 0.00072 -0.00196 -0.00124 2.74563 R3 2.59070 -0.00138 -0.00030 -0.00318 -0.00347 2.58723 R4 2.06272 0.00025 -0.00013 0.00023 0.00010 2.06282 R5 2.92858 -0.00312 -0.00028 -0.00520 -0.00548 2.92310 R6 2.92988 -0.00280 0.00095 0.00054 0.00149 2.93136 R7 2.07110 0.00017 -0.00027 -0.00003 -0.00030 2.07081 R8 2.07069 0.00009 0.00022 0.00070 0.00091 2.07161 R9 2.89225 -0.00201 -0.00002 0.00083 0.00082 2.89306 R10 2.06314 -0.00013 0.00022 0.00015 0.00037 2.06351 R11 2.06120 -0.00032 -0.00014 -0.00123 -0.00137 2.05982 R12 3.48284 0.00147 -0.00073 0.00199 0.00126 3.48410 R13 3.44979 0.00021 0.00011 0.00100 0.00111 3.45090 R14 4.76903 -0.00154 0.00225 0.01924 0.02150 4.79053 R15 2.06575 -0.00010 0.00001 -0.00019 -0.00018 2.06557 R16 2.06365 0.00015 -0.00000 0.00039 0.00038 2.06404 R17 2.06590 0.00003 -0.00006 -0.00007 -0.00012 2.06578 R18 2.32672 -0.00120 -0.00034 -0.00107 -0.00141 2.32531 R19 2.57425 0.00266 0.00098 0.00170 0.00268 2.57693 R20 1.92116 -0.00031 -0.00033 -0.00100 -0.00133 1.91983 R21 2.76429 -0.00041 0.00007 -0.00033 -0.00026 2.76403 R22 2.59679 0.00057 0.00018 0.00028 0.00046 2.59725 R23 2.06913 -0.00001 -0.00011 -0.00011 -0.00021 2.06891 R24 2.91833 0.00055 0.00002 0.00069 0.00072 2.91905 R25 2.90544 0.00086 0.00019 -0.00008 0.00011 2.90555 R26 2.06867 0.00010 0.00014 0.00033 0.00047 2.06914 R27 2.06773 -0.00016 -0.00000 -0.00023 -0.00024 2.06749 R28 3.45894 0.00161 0.00011 0.00158 0.00169 3.46063 R29 3.60362 -0.00096 -0.00087 -0.00247 -0.00334 3.60028 R30 2.33040 0.00100 0.00029 0.00113 0.00142 2.33182 R31 2.55161 -0.00082 -0.00041 -0.00155 -0.00196 2.54965 R32 1.91751 -0.00027 -0.00041 -0.00161 -0.00201 1.91549 R33 2.75366 -0.00015 -0.00071 -0.00285 -0.00356 2.75010 R34 2.59354 -0.00139 -0.00038 -0.00370 -0.00409 2.58945 R35 2.07190 -0.00000 -0.00030 -0.00068 -0.00098 2.07092 R36 2.90858 0.00015 -0.00011 -0.00111 -0.00121 2.90737 R37 2.90740 0.00009 0.00023 0.00146 0.00168 2.90908 R38 2.06647 0.00009 0.00020 0.00072 0.00092 2.06739 R39 2.06616 -0.00000 -0.00001 0.00005 0.00004 2.06620 R40 3.48213 -0.00031 -0.00029 -0.00195 -0.00224 3.47989 R41 3.57593 -0.00037 -0.00016 -0.00166 -0.00182 3.57411 R42 2.33477 0.00039 0.00009 0.00090 0.00099 2.33576 R43 2.56354 -0.00022 -0.00008 -0.00054 -0.00062 2.56292 R44 1.93196 0.00007 -0.00007 0.00030 0.00023 1.93219 R45 2.75894 -0.00025 -0.00012 -0.00067 -0.00079 2.75815 R46 2.06777 0.00004 -0.00000 0.00014 0.00014 2.06791 R47 2.91207 -0.00049 0.00011 0.00039 0.00050 2.91258 R48 2.92105 0.00034 0.00001 -0.00021 -0.00020 2.92085 R49 2.06230 0.00008 -0.00007 0.00008 0.00001 2.06232 R50 2.07590 -0.00003 -0.00004 -0.00007 -0.00010 2.07580 R51 2.82790 0.00004 -0.00007 -0.00007 -0.00014 2.82776 R52 2.62336 0.00040 -0.00006 0.00045 0.00039 2.62375 R53 2.59497 -0.00054 -0.00000 -0.00039 -0.00038 2.59458 R54 1.90678 -0.00003 0.00001 -0.00009 -0.00008 1.90670 R55 2.57176 0.00041 -0.00011 0.00036 0.00025 2.57201 R56 2.04002 0.00000 -0.00001 0.00001 -0.00001 2.04001 R57 2.49440 -0.00006 0.00005 -0.00015 -0.00010 2.49430 R58 2.60659 -0.00024 0.00007 -0.00034 -0.00028 2.60630 R59 3.85482 -0.00024 -0.00011 -0.00178 -0.00189 3.85293 R60 2.03858 0.00009 0.00004 0.00022 0.00026 2.03884 R61 2.33108 0.00034 -0.00004 0.00039 0.00035 2.33143 R62 2.57082 -0.00041 0.00007 -0.00054 -0.00047 2.57035 R63 3.82672 -0.00086 0.00046 0.00229 0.00272 3.82944 R64 3.86640 -0.00084 -0.00038 -0.00296 -0.00336 3.86304 R65 3.84802 0.00006 -0.00019 -0.00151 -0.00170 3.84631 R66 3.80568 0.00024 0.00026 0.00272 0.00296 3.80864 R67 2.63922 -0.00004 -0.00031 0.00068 0.00037 2.63960 R68 2.63346 -0.00037 0.00013 -0.00111 -0.00097 2.63248 R69 2.06110 -0.00007 0.00021 -0.00004 0.00016 2.06127 R70 2.62101 0.00042 -0.00007 -0.00182 -0.00188 2.61913 R71 2.64552 0.00047 -0.00009 0.00166 0.00159 2.64711 R72 2.04965 0.00001 -0.00009 -0.00005 -0.00014 2.04951 R73 2.64307 -0.00132 0.00002 -0.00157 -0.00154 2.64153 R74 2.63476 -0.00133 -0.00014 0.00096 0.00083 2.63559 R75 2.05041 0.00016 -0.00013 0.00021 0.00008 2.05049 R76 2.64346 0.00004 0.00025 -0.00039 -0.00012 2.64334 R77 2.62382 0.00048 -0.00021 0.00065 0.00046 2.62428 R78 2.05000 0.00003 -0.00003 0.00011 0.00008 2.05008 R79 2.58934 -0.00046 -0.00018 -0.00196 -0.00213 2.58720 R80 2.59822 0.00038 0.00013 0.00190 0.00202 2.60024 R81 2.76655 -0.00022 0.00038 0.00182 0.00221 2.76876 R82 2.58671 0.00012 -0.00045 -0.00079 -0.00123 2.58549 R83 2.84490 -0.00031 -0.00023 -0.00010 -0.00032 2.84458 R84 2.76232 -0.00044 0.00064 0.00040 0.00103 2.76335 R85 2.83867 -0.00039 -0.00002 -0.00079 -0.00081 2.83786 R86 2.07077 0.00012 0.00005 0.00012 0.00016 2.07093 R87 2.07034 0.00064 -0.00010 0.00104 0.00094 2.07128 R88 2.08290 -0.00044 -0.00014 -0.00087 -0.00101 2.08189 R89 2.92559 0.00192 0.00020 -0.00084 -0.00064 2.92494 R90 2.06868 -0.00001 0.00019 0.00030 0.00049 2.06916 R91 2.07255 0.00001 -0.00015 -0.00013 -0.00027 2.07228 R92 2.93022 0.00121 -0.00043 0.00013 -0.00030 2.92992 R93 2.07494 0.00024 -0.00004 0.00040 0.00037 2.07530 R94 2.06745 0.00003 -0.00012 -0.00031 -0.00043 2.06702 R95 2.36069 -0.00060 -0.00034 -0.00198 -0.00232 2.35837 R96 2.42103 0.00422 0.00044 0.00353 0.00397 2.42500 R97 2.59156 -0.00015 -0.00012 -0.00115 -0.00127 2.59029 R98 2.58738 -0.00063 0.00013 0.00208 0.00219 2.58957 R99 2.73219 0.00096 0.00002 -0.00087 -0.00084 2.73135 R100 2.61067 0.00039 -0.00016 0.00019 0.00004 2.61071 R101 2.83977 -0.00005 -0.00007 -0.00000 -0.00007 2.83971 R102 2.75509 -0.00212 0.00011 -0.00037 -0.00026 2.75484 R103 2.82509 -0.00087 0.00011 -0.00030 -0.00019 2.82491 R104 2.06898 0.00008 0.00002 0.00018 0.00020 2.06918 R105 2.07838 0.00001 -0.00003 0.00008 0.00005 2.07843 R106 2.06898 -0.00003 -0.00002 -0.00002 -0.00004 2.06895 R107 2.89931 0.00018 0.00008 0.00053 0.00060 2.89991 R108 2.06398 0.00001 0.00001 0.00007 0.00008 2.06406 R109 2.06593 0.00004 0.00006 0.00018 0.00024 2.06616 R110 2.06995 0.00004 0.00002 0.00004 0.00006 2.07002 R111 2.07259 0.00001 -0.00005 0.00003 -0.00002 2.07257 R112 2.59695 -0.00073 0.00004 -0.00094 -0.00089 2.59607 R113 2.57921 0.00031 0.00005 0.00119 0.00123 2.58045 R114 2.73957 -0.00141 0.00017 -0.00214 -0.00197 2.73761 R115 2.60305 -0.00027 0.00010 0.00148 0.00159 2.60464 R116 2.83930 -0.00009 -0.00000 -0.00022 -0.00023 2.83907 R117 2.76051 0.00049 -0.00017 -0.00131 -0.00147 2.75905 R118 2.83058 -0.00017 0.00020 0.00112 0.00132 2.83189 R119 2.07751 0.00017 -0.00002 0.00022 0.00020 2.07771 R120 2.07538 0.00026 -0.00008 0.00061 0.00053 2.07591 R121 2.06449 -0.00016 0.00012 -0.00016 -0.00004 2.06445 R122 2.90269 0.00008 -0.00001 0.00026 0.00025 2.90294 R123 2.06191 0.00006 0.00001 0.00020 0.00022 2.06213 R124 2.06586 0.00000 0.00003 0.00005 0.00008 2.06594 R125 2.07001 -0.00002 -0.00000 -0.00004 -0.00005 2.06996 R126 2.07265 0.00000 -0.00006 -0.00002 -0.00008 2.07257 R127 2.58931 -0.00020 0.00024 -0.00250 -0.00226 2.58705 R128 2.58951 0.00008 -0.00034 0.00202 0.00168 2.59119 R129 2.75587 0.00046 0.00022 0.00126 0.00148 2.75734 R130 2.58418 0.00003 0.00006 -0.00005 0.00002 2.58421 R131 2.83473 -0.00007 -0.00003 -0.00006 -0.00009 2.83464 R132 2.77415 -0.00045 -0.00026 -0.00084 -0.00110 2.77305 R133 2.83613 0.00021 0.00006 0.00168 0.00174 2.83787 R134 2.07797 0.00003 -0.00002 0.00013 0.00011 2.07808 R135 2.07702 0.00001 -0.00004 -0.00001 -0.00005 2.07697 R136 2.06744 0.00004 -0.00003 0.00011 0.00008 2.06752 R137 2.93185 -0.00010 -0.00000 -0.00032 -0.00033 2.93152 R138 2.07544 -0.00006 -0.00018 -0.00010 -0.00028 2.07516 R139 2.07494 0.00009 0.00003 0.00035 0.00038 2.07532 R140 2.97634 -0.00012 -0.00041 -0.00284 -0.00325 2.97309 R141 2.07426 0.00013 0.00030 0.00088 0.00118 2.07544 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-3.07909 D391 3.13460 0.00034 -0.00057 -0.00288 -0.00345 3.13115 D392 0.00699 0.00046 -0.00094 -0.00078 -0.00172 0.00527 D393 -0.09978 -0.00123 -0.00028 -0.00212 -0.00240 -0.10218 D394 3.07039 -0.00026 0.00057 0.00021 0.00077 3.07116 D395 3.09966 -0.00154 -0.00061 -0.00156 -0.00217 3.09749 D396 -0.01336 -0.00057 0.00023 0.00077 0.00100 -0.01236 D397 -3.12550 -0.00007 0.00096 0.00256 0.00353 -3.12198 D398 0.02322 -0.00002 0.00075 0.00398 0.00473 0.02795 D399 0.00226 -0.00019 0.00133 0.00050 0.00183 0.00409 D400 -3.13221 -0.00014 0.00112 0.00191 0.00304 -3.12917 D401 -0.00987 -0.00015 -0.00110 -0.00002 -0.00112 -0.01099 D402 -3.14020 -0.00008 -0.00022 -0.00441 -0.00462 3.13836 D403 3.12420 -0.00020 -0.00088 -0.00151 -0.00239 3.12181 D404 -0.00613 -0.00013 0.00001 -0.00591 -0.00590 -0.01203 D405 -1.00039 -0.00002 -0.00005 -0.00175 -0.00180 -1.00219 D406 1.09395 -0.00000 -0.00010 -0.00172 -0.00182 1.09213 D407 -3.09977 -0.00006 -0.00015 -0.00245 -0.00259 -3.10237 D408 2.14994 0.00003 -0.00030 -0.00001 -0.00032 2.14962 D409 -2.03890 0.00006 -0.00035 0.00002 -0.00034 -2.03924 D410 0.05056 -0.00000 -0.00040 -0.00071 -0.00111 0.04944 D411 -3.09841 0.00143 0.00142 0.00184 0.00326 -3.09516 D412 0.01494 0.00046 0.00058 -0.00048 0.00010 0.01505 D413 0.03250 0.00137 0.00058 0.00597 0.00656 0.03905 D414 -3.13733 0.00040 -0.00025 0.00365 0.00341 -3.13392 D415 1.90482 0.00042 -0.00114 0.00166 0.00053 1.90535 D416 -2.30890 0.00009 -0.00189 0.00033 -0.00156 -2.31046 D417 -0.26100 -0.00012 -0.00185 -0.00207 -0.00392 -0.26492 D418 -1.22351 0.00050 -0.00010 -0.00349 -0.00359 -1.22710 D419 0.84595 0.00017 -0.00085 -0.00482 -0.00568 0.84027 D420 2.89385 -0.00005 -0.00081 -0.00723 -0.00804 2.88581 D421 1.92192 -0.00029 -0.00464 -0.01928 -0.02392 1.89801 D422 -2.24426 -0.00029 -0.00467 -0.02276 -0.02743 -2.27169 D423 -0.20785 -0.00018 -0.00534 -0.02570 -0.03105 -0.23890 D424 -0.19273 -0.00011 -0.00375 -0.01827 -0.02202 -0.21475 D425 1.92427 -0.00011 -0.00378 -0.02175 -0.02553 1.89874 D426 -2.32251 -0.00001 -0.00446 -0.02469 -0.02915 -2.35166 D427 -2.21326 0.00007 -0.00387 -0.01713 -0.02100 -2.23426 D428 -0.09625 0.00006 -0.00390 -0.02061 -0.02451 -0.12077 D429 1.94015 0.00017 -0.00458 -0.02356 -0.02813 1.91202 D430 3.12885 -0.00074 0.00421 -0.00041 0.00379 3.13264 D431 -0.03310 0.00032 0.00565 0.01309 0.01873 -0.01437 D432 0.98147 -0.00051 0.00512 0.00427 0.00939 0.99086 D433 -2.18048 0.00055 0.00655 0.01778 0.02433 -2.15615 D434 -0.99221 -0.00063 0.00436 0.00411 0.00848 -0.98373 D435 2.12903 0.00042 0.00580 0.01762 0.02342 2.15245 D436 -2.94178 -0.00007 -0.01032 -0.03776 -0.04808 -2.98986 D437 -0.84138 -0.00043 -0.01369 -0.04716 -0.06083 -0.90221 D438 1.22899 0.00014 -0.01253 -0.04022 -0.05274 1.17624 D439 0.18506 0.00036 -0.00867 -0.03484 -0.04353 0.14153 D440 2.28546 -0.00000 -0.01205 -0.04424 -0.05628 2.22918 D441 -1.92736 0.00057 -0.01088 -0.03730 -0.04819 -1.97555 D442 -2.35423 0.00044 0.00764 -0.00135 0.00629 -2.34794 D443 -0.22098 0.00026 0.00748 -0.00367 0.00382 -0.21716 D444 1.89251 0.00025 0.00720 -0.00303 0.00417 1.89668 D445 0.79180 -0.00029 -0.00653 -0.00078 -0.00732 0.78449 D446 2.92505 -0.00047 -0.00669 -0.00310 -0.00979 2.91526 D447 -1.24464 -0.00047 -0.00697 -0.00246 -0.00944 -1.25408 D448 -1.11990 -0.00067 -0.00351 -0.02922 -0.03274 -1.15264 D449 0.96126 0.00010 -0.00102 -0.02329 -0.02433 0.93694 D450 3.07839 -0.00089 -0.00320 -0.03283 -0.03603 3.04235 D451 1.97188 -0.00013 -0.00467 -0.01521 -0.01987 1.95201 D452 -2.23014 0.00064 -0.00218 -0.00928 -0.01146 -2.24160 D453 -0.11302 -0.00035 -0.00436 -0.01882 -0.02317 -0.13619 Item Value Threshold Converged? Maximum Force 0.015694 0.002500 NO RMS Force 0.001236 0.001667 YES Maximum Displacement 0.249921 0.010000 NO RMS Displacement 0.033896 0.006667 NO Predicted change in Energy=-7.933669D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 21:38:05 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.704957 -1.665409 2.809232 2 1 0 16.351511 -2.182630 2.187022 3 6 0 14.932856 -0.608285 2.178883 4 1 0 14.478399 0.002896 2.960877 5 6 0 15.805227 0.234648 1.219120 6 1 0 16.114052 -0.428467 0.403195 7 1 0 15.169541 1.010389 0.776528 8 6 0 17.108194 0.813244 1.777050 9 1 0 17.565399 0.108433 2.474608 10 1 0 17.808538 0.962481 0.955239 11 16 0 17.049144 2.405639 2.704433 12 6 0 16.207447 3.478420 1.489743 13 1 0 15.156563 3.195739 1.387258 14 1 0 16.273896 4.498546 1.874346 15 1 0 16.710130 3.432533 0.520099 16 6 0 13.771667 -1.146563 1.302440 17 8 0 12.685791 -0.572708 1.226935 18 7 0 21.384696 10.771219 0.062986 19 1 0 21.154496 10.712819 -0.924796 20 6 0 21.156639 9.524997 0.793943 21 1 0 20.166541 9.526025 1.261212 22 6 0 21.283953 8.331503 -0.178396 23 1 0 22.300142 8.298112 -0.584776 24 1 0 21.109257 7.396761 0.362645 25 16 0 20.137890 8.376369 -1.606026 26 6 0 22.156686 9.307604 1.941419 27 8 0 21.783208 8.726156 2.963698 28 7 0 21.411169 9.411998 6.200583 29 1 0 20.422976 9.459403 5.979936 30 6 0 21.833411 8.321981 7.067442 31 1 0 22.075412 8.702993 8.066053 32 6 0 20.738483 7.244949 7.157804 33 1 0 20.566780 6.798124 6.174067 34 1 0 21.077964 6.460848 7.840030 35 16 0 19.137150 7.949213 7.732937 36 6 0 23.134833 7.667397 6.569816 37 8 0 23.995897 7.285267 7.370013 38 7 0 23.236018 7.498672 5.227924 39 1 0 22.590815 7.980810 4.598081 40 6 0 24.457250 6.959222 4.638118 41 1 0 24.851329 6.228534 5.351049 42 6 0 24.202400 6.293000 3.271841 43 1 0 23.876741 7.057910 2.564830 44 1 0 25.169801 5.932789 2.896326 45 6 0 23.197197 5.184521 3.276065 46 7 0 23.507466 3.859346 3.550621 47 1 0 24.417815 3.491816 3.783491 48 6 0 22.369545 3.121132 3.438255 49 1 0 22.320170 2.053812 3.592423 50 7 0 21.350853 3.894606 3.112347 51 6 0 21.850346 5.176059 3.009546 52 1 0 21.211598 6.010168 2.763974 53 6 0 25.459212 8.130483 4.523043 54 8 0 25.617110 8.787003 3.490489 55 26 0 19.437597 3.244008 2.841749 56 6 0 20.381773 0.033331 3.604490 57 6 0 20.025231 2.613884 -0.462269 58 6 0 18.535147 6.469941 2.070666 59 6 0 18.850086 3.855914 6.136047 60 7 0 20.097492 1.647716 1.782075 61 6 0 20.336769 0.384766 2.253358 62 6 0 20.537090 -0.562715 1.153876 63 6 0 20.476986 0.177427 0.004749 64 6 0 20.207233 1.555255 0.413591 65 6 0 20.595568 -0.319284 -1.407489 66 6 0 20.612028 -2.057968 1.310355 67 6 0 19.222913 -2.692328 1.562690 68 6 0 18.276717 -2.784952 0.337940 69 8 0 18.767328 -2.890200 -0.804739 70 8 0 17.027298 -2.794419 0.630527 71 7 0 19.307396 4.347747 1.126031 72 6 0 19.618994 3.914284 -0.136463 73 6 0 19.437343 4.973380 -1.103110 74 6 0 18.998112 6.074221 -0.393289 75 6 0 18.931820 5.659843 1.002801 76 6 0 19.692873 4.848374 -2.578647 77 6 0 18.640124 7.434486 -0.899429 78 6 0 17.570166 7.459551 -1.999184 79 7 0 18.755014 4.843266 3.899687 80 6 0 18.465110 6.094431 3.412031 81 6 0 18.110032 6.995088 4.489717 82 6 0 18.177811 6.253472 5.649529 83 6 0 18.598035 4.912222 5.254393 84 6 0 17.837826 8.460572 4.301613 85 6 0 17.919439 6.664153 7.067382 86 6 0 16.511813 7.215542 7.340094 87 7 0 19.587545 2.158862 4.533492 88 6 0 19.322558 2.592821 5.804572 89 6 0 19.624860 1.549627 6.778944 90 6 0 20.085142 0.471397 6.074937 91 6 0 20.042110 0.871784 4.663837 92 6 0 19.434063 1.689446 8.260202 93 6 0 20.540620 -0.865900 6.584234 94 6 0 19.589105 -2.050946 6.273108 95 6 0 20.125608 -3.061496 5.193203 96 8 0 19.358820 -4.021612 4.952785 97 8 0 21.254490 -2.803547 4.681342 98 1 0 19.995835 2.540688 8.671395 99 1 0 18.378152 1.847086 8.521337 100 1 0 19.767427 0.789108 8.784876 101 1 0 18.723424 8.972535 3.898553 102 1 0 17.019675 8.635928 3.589827 103 1 0 17.571923 8.953732 5.239462 104 1 0 20.480987 4.116851 -2.785271 105 1 0 18.799078 4.516392 -3.126919 106 1 0 20.010624 5.803532 -3.009209 107 1 0 20.176933 -1.329916 -1.473383 108 1 0 20.048512 0.318352 -2.111430 109 1 0 21.644174 -0.347471 -1.744160 110 1 0 19.390618 -2.627262 7.186711 111 1 0 18.610314 -1.689776 5.935849 112 1 0 16.300883 8.114953 6.755495 113 1 0 15.773504 6.453867 7.066960 114 1 0 16.382893 7.456851 8.402180 115 1 0 17.890664 6.914021 -2.890883 116 1 0 16.661398 6.978721 -1.621219 117 1 0 17.324514 8.487796 -2.291139 118 1 0 19.378200 -3.708756 1.948453 119 1 0 18.718162 -2.165073 2.377350 120 1 0 21.497047 -1.136394 6.117363 121 1 0 20.712074 -0.784447 7.665916 122 1 0 21.033061 -2.504619 0.403625 123 1 0 21.251893 -2.324387 2.160139 124 1 0 18.679781 4.032831 7.192743 125 1 0 18.262379 7.496109 1.847144 126 1 0 20.176093 2.399570 -1.514678 127 1 0 20.694133 -0.980621 3.857719 128 1 0 18.057705 5.799143 7.718096 129 1 0 18.285099 8.055671 -0.074139 130 6 0 15.262204 -2.266800 3.956724 131 8 0 14.341780 -1.813200 4.639878 132 6 0 15.990824 -3.554298 4.316885 133 1 0 15.462753 -4.026929 5.148929 134 1 0 16.000715 -4.235813 3.457847 135 1 0 17.041836 -3.402386 4.600632 136 7 0 14.073652 -2.265414 0.583741 137 1 0 15.040278 -2.594363 0.478676 138 1 0 13.394563 -2.541002 -0.111765 139 6 0 21.169782 11.984724 0.671439 140 8 0 21.049598 12.106283 1.883457 141 6 0 21.102701 13.181512 -0.268194 142 1 0 21.705109 13.992603 0.149558 143 1 0 21.446232 12.958543 -1.283097 144 1 0 20.066113 13.534046 -0.317918 145 7 0 23.433762 9.668097 1.697468 146 1 0 24.176366 9.450985 2.366750 147 1 0 23.651083 10.200715 0.868248 148 6 0 22.191400 10.529395 6.057990 149 8 0 23.339433 10.570802 6.495275 150 6 0 21.553212 11.671070 5.287523 151 1 0 21.390985 11.395609 4.239506 152 1 0 20.578884 11.943651 5.711120 153 1 0 22.219998 12.533847 5.325549 154 7 0 26.132397 8.386355 5.676915 155 1 0 25.720946 8.013614 6.534002 156 1 0 26.561928 9.302077 5.737300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0337682 0.0148382 0.0133065 Leave Link 202 at Tue Apr 1 21:38:06 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.7 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18748.5868875258 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 21:38:06 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75069 LenP2D= 218310. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1310 1311 1318 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 21:38:09 2025, MaxMem= 4026531840 cpu: 61.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 21:38:09 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.008178 -0.013265 -0.029833 Rot= 1.000000 -0.000061 0.000355 -0.000197 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98260779735 Leave Link 401 at Tue Apr 1 21:38:20 2025, MaxMem= 4026531840 cpu: 188.5 elap: 10.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87373343526 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87373343526 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-03 BMatP= 6.08D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.801 Goal= None Shift= 0.000 GapD= 0.801 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-04 MaxDP=1.27D-02 OVMax= 1.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 E= -5072.88422972172 Delta-E= -0.010496286457 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88422972172 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 6.08D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.512D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.511D-01 0.105D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=2.38D-03 DE=-1.05D-02 OVMax= 4.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 1.06D+00 E= -5072.88414633295 Delta-E= 0.000083388768 Rises=F Damp=F DIIS: error= 6.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88422972172 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 6.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 1.15D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.463D-01 0.681D+00 0.365D+00 Coeff-En: 0.000D+00 0.622D+00 0.378D+00 Coeff: -0.134D-01 0.639D+00 0.374D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.82D-03 DE= 8.34D-05 OVMax= 6.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.03D-06 CP: 1.00D+00 1.07D+00 3.45D-01 E= -5072.88435939000 Delta-E= -0.000213057046 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88435939000 IErMin= 4 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.235D-01 0.296D+00 0.279D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.169D+00 0.831D+00 Coeff: -0.235D-01 0.296D+00 0.278D+00 0.449D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=7.92D-04 DE=-2.13D-04 OVMax= 3.73D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 1.08D+00 4.80D-01 4.56D-01 E= -5072.88438780568 Delta-E= -0.000028415678 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88438780568 IErMin= 5 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 4.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.116D-01 0.131D+00 0.174D+00 0.388D+00 0.319D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.259D+00 0.741D+00 Coeff: -0.116D-01 0.130D+00 0.174D+00 0.388D+00 0.320D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=6.73D-04 DE=-2.84D-05 OVMax= 1.34D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.08D+00 4.72D-01 5.65D-01 4.90D-01 E= -5072.88439783000 Delta-E= -0.000010024327 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88439783000 IErMin= 6 ErrMin= 7.01D-05 ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02 0.458D-01 0.875D-01 0.235D+00 0.288D+00 0.348D+00 Coeff: -0.474D-02 0.458D-01 0.875D-01 0.235D+00 0.288D+00 0.348D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=2.97D-04 DE=-1.00D-05 OVMax= 7.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.08D+00 4.71D-01 6.27D-01 4.79D-01 CP: 4.83D-01 E= -5072.88439949030 Delta-E= -0.000001660293 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88439949030 IErMin= 7 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-03 0.272D-02 0.277D-01 0.987D-01 0.166D+00 0.311D+00 Coeff-Com: 0.395D+00 Coeff: -0.889D-03 0.272D-02 0.277D-01 0.987D-01 0.166D+00 0.311D+00 Coeff: 0.395D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.19D-04 DE=-1.66D-06 OVMax= 4.51D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 1.08D+00 4.83D-01 6.11D-01 5.45D-01 CP: 5.57D-01 4.57D-01 E= -5072.88440016378 Delta-E= -0.000000673484 Rises=F Damp=F DIIS: error= 8.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88440016378 IErMin= 8 ErrMin= 8.19D-06 ErrMax= 8.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.870D-02-0.335D-03 0.167D-01 0.523D-01 0.139D+00 Coeff-Com: 0.270D+00 0.531D+00 Coeff: 0.437D-03-0.870D-02-0.335D-03 0.167D-01 0.523D-01 0.139D+00 Coeff: 0.270D+00 0.531D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=6.70D-05 DE=-6.73D-07 OVMax= 1.45D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.08D+00 4.81D-01 6.18D-01 5.48D-01 CP: 5.91D-01 6.05D-01 8.62D-01 E= -5072.88440025238 Delta-E= -0.000000088603 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88440025238 IErMin= 9 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 6.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.502D-02-0.414D-02-0.515D-02 0.369D-02 0.307D-01 Coeff-Com: 0.831D-01 0.281D+00 0.616D+00 Coeff: 0.349D-03-0.502D-02-0.414D-02-0.515D-02 0.369D-02 0.307D-01 Coeff: 0.831D-01 0.281D+00 0.616D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=6.22D-05 DE=-8.86D-08 OVMax= 1.21D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.08D+00 4.81D-01 6.19D-01 5.56D-01 CP: 6.09D-01 6.39D-01 1.08D+00 1.17D+00 E= -5072.88440027569 Delta-E= -0.000000023301 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88440027569 IErMin=10 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 7.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04 0.757D-03-0.219D-02-0.977D-02-0.200D-01-0.396D-01 Coeff-Com: -0.652D-01-0.596D-01 0.360D+00 0.836D+00 Coeff: 0.200D-04 0.757D-03-0.219D-02-0.977D-02-0.200D-01-0.396D-01 Coeff: -0.652D-01-0.596D-01 0.360D+00 0.836D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=7.81D-05 DE=-2.33D-08 OVMax= 1.54D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.98D-08 CP: 1.00D+00 1.08D+00 4.81D-01 6.21D-01 5.59D-01 CP: 6.28D-01 6.89D-01 1.31D+00 1.68D+00 1.15D+00 E= -5072.88440029444 Delta-E= -0.000000018757 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88440029444 IErMin=11 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.329D-02 0.459D-03-0.512D-02-0.179D-01-0.481D-01 Coeff-Com: -0.948D-01-0.194D+00-0.251D-01 0.673D+00 0.708D+00 Coeff: -0.164D-03 0.329D-02 0.459D-03-0.512D-02-0.179D-01-0.481D-01 Coeff: -0.948D-01-0.194D+00-0.251D-01 0.673D+00 0.708D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=6.64D-05 DE=-1.88D-08 OVMax= 1.30D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 1.08D+00 4.82D-01 6.22D-01 5.63D-01 CP: 6.39D-01 7.31D-01 1.50D+00 2.08D+00 1.73D+00 CP: 7.95D-01 E= -5072.88440030330 Delta-E= -0.000000008855 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88440030330 IErMin=12 ErrMin= 7.76D-07 ErrMax= 7.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.244D-02 0.112D-02-0.835D-03-0.760D-02-0.256D-01 Coeff-Com: -0.545D-01-0.138D+00-0.147D+00 0.254D+00 0.582D+00 0.534D+00 Coeff: -0.141D-03 0.244D-02 0.112D-02-0.835D-03-0.760D-02-0.256D-01 Coeff: -0.545D-01-0.138D+00-0.147D+00 0.254D+00 0.582D+00 0.534D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=3.17D-05 DE=-8.85D-09 OVMax= 6.21D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.08D+00 4.82D-01 6.22D-01 5.65D-01 CP: 6.46D-01 7.49D-01 1.59D+00 2.30D+00 1.91D+00 CP: 1.19D+00 5.96D-01 E= -5072.88440030580 Delta-E= -0.000000002499 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88440030580 IErMin=13 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 8.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-04 0.892D-03 0.683D-03 0.731D-03-0.799D-03-0.589D-02 Coeff-Com: -0.143D-01-0.490D-01-0.101D+00 0.137D-02 0.235D+00 0.396D+00 Coeff-Com: 0.537D+00 Coeff: -0.592D-04 0.892D-03 0.683D-03 0.731D-03-0.799D-03-0.589D-02 Coeff: -0.143D-01-0.490D-01-0.101D+00 0.137D-02 0.235D+00 0.396D+00 Coeff: 0.537D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=1.18D-05 DE=-2.50D-09 OVMax= 2.25D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.08D+00 4.82D-01 6.22D-01 5.66D-01 CP: 6.48D-01 7.56D-01 1.62D+00 2.37D+00 2.03D+00 CP: 1.22D+00 8.58D-01 6.48D-01 E= -5072.88440030627 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88440030627 IErMin=14 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-05-0.117D-04 0.189D-03 0.742D-03 0.149D-02 0.258D-02 Coeff-Com: 0.431D-02 0.138D-02-0.346D-01-0.697D-01 0.165D-01 0.148D+00 Coeff-Com: 0.403D+00 0.526D+00 Coeff: -0.533D-05-0.117D-04 0.189D-03 0.742D-03 0.149D-02 0.258D-02 Coeff: 0.431D-02 0.138D-02-0.346D-01-0.697D-01 0.165D-01 0.148D+00 Coeff: 0.403D+00 0.526D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=4.34D-06 DE=-4.77D-10 OVMax= 6.92D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.31D-09 CP: 1.00D+00 1.08D+00 4.82D-01 6.22D-01 5.66D-01 CP: 6.49D-01 7.58D-01 1.64D+00 2.39D+00 2.06D+00 CP: 1.28D+00 8.73D-01 8.64D-01 7.16D-01 E= -5072.88440030699 Delta-E= -0.000000000720 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88440030699 IErMin=15 ErrMin= 7.28D-08 ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 6.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-05-0.129D-03 0.289D-04 0.372D-03 0.107D-02 0.242D-02 Coeff-Com: 0.473D-02 0.765D-02-0.818D-02-0.450D-01-0.215D-01 0.408D-01 Coeff-Com: 0.185D+00 0.334D+00 0.499D+00 Coeff: 0.453D-05-0.129D-03 0.289D-04 0.372D-03 0.107D-02 0.242D-02 Coeff: 0.473D-02 0.765D-02-0.818D-02-0.450D-01-0.215D-01 0.408D-01 Coeff: 0.185D+00 0.334D+00 0.499D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=1.64D-06 DE=-7.20D-10 OVMax= 2.14D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.38D-09 CP: 1.00D+00 1.08D+00 4.82D-01 6.22D-01 5.66D-01 CP: 6.49D-01 7.59D-01 1.64D+00 2.40D+00 2.06D+00 CP: 1.29D+00 8.97D-01 8.91D-01 8.94D-01 9.45D-01 E= -5072.88440030621 Delta-E= 0.000000000786 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -5072.88440030699 IErMin=16 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 8.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-05-0.798D-04-0.393D-04 0.107D-04 0.255D-03 0.756D-03 Coeff-Com: 0.179D-02 0.465D-02 0.555D-02-0.766D-02-0.194D-01-0.200D-01 Coeff-Com: -0.621D-02 0.527D-01 0.328D+00 0.659D+00 Coeff: 0.454D-05-0.798D-04-0.393D-04 0.107D-04 0.255D-03 0.756D-03 Coeff: 0.179D-02 0.465D-02 0.555D-02-0.766D-02-0.194D-01-0.200D-01 Coeff: -0.621D-02 0.527D-01 0.328D+00 0.659D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=1.64D-06 DE= 7.86D-10 OVMax= 2.11D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.91D-09 CP: 1.00D+00 1.08D+00 4.82D-01 6.22D-01 5.66D-01 CP: 6.49D-01 7.59D-01 1.64D+00 2.40D+00 2.06D+00 CP: 1.30D+00 9.12D-01 9.42D-01 9.83D-01 1.33D+00 CP: 1.14D+00 E= -5072.88440030549 Delta-E= 0.000000000720 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -5072.88440030699 IErMin=17 ErrMin= 2.77D-08 ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-13 BMatP= 2.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-06 0.149D-04-0.419D-04-0.191D-03-0.402D-03-0.778D-03 Coeff-Com: -0.131D-02-0.941D-03 0.811D-02 0.188D-01-0.141D-02-0.354D-01 Coeff-Com: -0.103D+00-0.143D+00-0.501D-01 0.449D+00 0.861D+00 Coeff: 0.729D-06 0.149D-04-0.419D-04-0.191D-03-0.402D-03-0.778D-03 Coeff: -0.131D-02-0.941D-03 0.811D-02 0.188D-01-0.141D-02-0.354D-01 Coeff: -0.103D+00-0.143D+00-0.501D-01 0.449D+00 0.861D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=2.03D-06 DE= 7.20D-10 OVMax= 2.51D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.14D-09 CP: 1.00D+00 1.08D+00 4.82D-01 6.22D-01 5.66D-01 CP: 6.49D-01 7.59D-01 1.64D+00 2.40D+00 2.07D+00 CP: 1.31D+00 9.26D-01 9.85D-01 1.13D+00 1.71D+00 CP: 1.75D+00 1.28D+00 E= -5072.88440030588 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -5072.88440030699 IErMin=18 ErrMin= 1.57D-08 ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 9.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-05 0.527D-04-0.739D-05-0.133D-03-0.420D-03-0.911D-03 Coeff-Com: -0.189D-02-0.318D-02 0.250D-02 0.167D-01 0.957D-02-0.131D-01 Coeff-Com: -0.653D-01-0.123D+00-0.207D+00-0.460D-01 0.574D+00 0.858D+00 Coeff: -0.191D-05 0.527D-04-0.739D-05-0.133D-03-0.420D-03-0.911D-03 Coeff: -0.189D-02-0.318D-02 0.250D-02 0.167D-01 0.957D-02-0.131D-01 Coeff: -0.653D-01-0.123D+00-0.207D+00-0.460D-01 0.574D+00 0.858D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=1.73D-06 DE=-3.93D-10 OVMax= 2.07D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 7.21D-10 CP: 1.00D+00 1.08D+00 4.82D-01 6.22D-01 5.66D-01 CP: 6.49D-01 7.59D-01 1.64D+00 2.40D+00 2.07D+00 CP: 1.31D+00 9.37D-01 1.02D+00 1.23D+00 2.05D+00 CP: 2.23D+00 1.86D+00 1.15D+00 E= -5072.88440030608 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 8.15D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=15 EnMin= -5072.88440030699 IErMin=19 ErrMin= 8.15D-09 ErrMax= 8.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 3.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-05 0.302D-04 0.624D-05-0.360D-04-0.172D-03-0.383D-03 Coeff-Com: -0.906D-03-0.184D-02-0.532D-03 0.603D-02 0.670D-02 0.923D-03 Coeff-Com: -0.157D-01-0.431D-01-0.124D+00-0.155D+00 0.152D+00 0.572D+00 Coeff-Com: 0.604D+00 Coeff: -0.143D-05 0.302D-04 0.624D-05-0.360D-04-0.172D-03-0.383D-03 Coeff: -0.906D-03-0.184D-02-0.532D-03 0.603D-02 0.670D-02 0.923D-03 Coeff: -0.157D-01-0.431D-01-0.124D+00-0.155D+00 0.152D+00 0.572D+00 Coeff: 0.604D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.31D-09 MaxDP=6.49D-07 DE=-2.00D-10 OVMax= 7.56D-07 SCF Done: E(RB3LYP) = -5072.88440031 A.U. after 19 cycles NFock= 19 Conv=0.13D-08 -V/T= 2.0158 KE= 4.994024167789D+03 PE=-4.948049921135D+04 EE= 2.066500375573D+04 Leave Link 502 at Tue Apr 1 21:45:39 2025, MaxMem= 4026531840 cpu: 7883.8 elap: 439.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 21:45:39 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75069 LenP2D= 218310. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 21:45:40 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 21:45:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 21:46:59 2025, MaxMem= 4026531840 cpu: 1416.4 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.92244669D+01 1.26493369D+00-1.31776671D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001241872 0.000020713 -0.000230727 2 1 -0.000280899 -0.000125380 -0.001179505 3 6 -0.001005526 -0.000319493 -0.001829999 4 1 -0.000190267 -0.000032783 -0.000025665 5 6 0.000410288 -0.000325956 0.001610078 6 1 0.000473876 -0.000077332 -0.000072058 7 1 0.000293302 0.000084542 -0.000213790 8 6 -0.000829701 0.000048440 -0.000786209 9 1 -0.000197835 0.000187217 0.000030066 10 1 0.000029967 0.000217655 -0.000137497 11 16 0.000225339 0.000988814 -0.000234531 12 6 -0.000034251 0.000096213 0.000110253 13 1 -0.000036767 -0.000072619 0.000036108 14 1 0.000049731 -0.000058052 0.000060895 15 1 0.000013644 -0.000017840 -0.000051773 16 6 -0.000489189 0.000220713 0.001720811 17 8 0.000478515 -0.000037657 -0.000263326 18 7 -0.000143257 -0.000381918 -0.000026430 19 1 0.000154238 -0.000064235 -0.000142063 20 6 0.000098382 0.000316312 -0.000224710 21 1 0.000101311 -0.000013094 -0.000003988 22 6 -0.000252928 -0.000089639 0.000333385 23 1 -0.000128738 0.000004322 -0.000219684 24 1 -0.000022960 -0.000014979 0.000079408 25 16 -0.000284471 0.000017729 -0.000031364 26 6 0.000369185 -0.000450169 0.000086809 27 8 0.000095671 -0.000158756 0.000203629 28 7 0.000239232 0.001029893 0.001712326 29 1 0.000402645 -0.000377828 -0.000711254 30 6 -0.000600846 0.000142231 -0.000213631 31 1 0.000171858 -0.000063652 0.000089325 32 6 0.000021432 0.000199584 -0.000029507 33 1 0.000016027 -0.000014370 0.000090853 34 1 -0.000072402 -0.000004331 0.000046355 35 16 -0.000128571 -0.000154634 0.000056758 36 6 0.001188606 0.000674263 -0.000072189 37 8 -0.000314091 -0.000482869 -0.000296891 38 7 -0.000083105 -0.000278599 -0.000258917 39 1 -0.000040293 0.000110698 -0.000013221 40 6 -0.000249386 0.000291591 0.000212962 41 1 -0.000051746 0.000020469 -0.000044792 42 6 0.000064584 -0.000015248 0.000013418 43 1 -0.000024231 0.000158841 -0.000004969 44 1 0.000004717 -0.000049274 -0.000000233 45 6 0.000024759 0.000014831 -0.000330871 46 7 -0.000075951 -0.000131403 0.000298171 47 1 0.000021661 0.000026620 -0.000047192 48 6 0.000043687 0.000139581 0.000043403 49 1 0.000011232 -0.000015751 -0.000066370 50 7 -0.000084349 -0.000220346 -0.000168334 51 6 -0.000080378 0.000094923 -0.000027147 52 1 0.000027018 -0.000000796 -0.000025723 53 6 0.000427304 -0.000270827 0.000520552 54 8 -0.000054657 0.000222478 -0.000141804 55 26 0.000522689 -0.000421784 0.000416612 56 6 -0.000092706 0.000062554 -0.000251696 57 6 -0.000319859 0.000586955 -0.000475710 58 6 -0.000050879 0.000069709 0.000249547 59 6 0.000027307 0.000049303 0.000085846 60 7 -0.000496921 0.000629311 -0.000217008 61 6 0.000274288 -0.000418732 0.000162008 62 6 -0.000065480 -0.000249832 -0.000373763 63 6 -0.000133469 0.000948519 -0.000008454 64 6 0.000058833 -0.001023015 0.000528533 65 6 0.001507328 -0.000524928 0.000239038 66 6 -0.000465446 0.000269227 -0.000134733 67 6 0.000433100 -0.001107109 0.000284106 68 6 -0.000421043 0.000622686 0.000712684 69 8 0.000127340 -0.000074961 -0.000642513 70 8 -0.002764701 0.000789912 0.001219953 71 7 -0.000165886 0.000137577 0.000424312 72 6 0.000040608 -0.000563786 0.000088645 73 6 0.000043984 0.000091873 -0.000003164 74 6 0.000125697 -0.000044515 0.000056510 75 6 -0.000063847 -0.000105710 -0.000339314 76 6 -0.000063564 0.000126958 -0.000042986 77 6 0.000753762 0.000409457 -0.000053259 78 6 -0.000131643 -0.000040362 -0.000127057 79 7 0.000308757 -0.000337577 0.000465175 80 6 0.000396544 -0.000124862 -0.000232238 81 6 0.000366992 0.000065506 0.000424640 82 6 -0.000584766 0.000142287 -0.000258990 83 6 -0.000259359 -0.000176794 -0.000264535 84 6 -0.000722615 -0.000034687 -0.000192938 85 6 0.000327983 0.000301044 0.000260563 86 6 -0.000070052 -0.000107085 -0.000113463 87 7 0.000424162 0.000201662 -0.000064714 88 6 0.000071228 -0.000088203 0.000133058 89 6 -0.000136749 0.000170661 0.000007167 90 6 -0.000099876 -0.000080771 0.000133426 91 6 -0.000172391 -0.000057122 0.000013702 92 6 0.000002625 -0.000034749 -0.000009612 93 6 0.000302301 0.000216526 -0.000154864 94 6 -0.000060286 0.000061489 0.000619498 95 6 -0.000010707 -0.000556323 -0.000438706 96 8 -0.000277794 0.000477643 0.000324883 97 8 0.000136872 0.000072579 0.000094577 98 1 -0.000013717 -0.000020939 0.000004176 99 1 -0.000019294 -0.000003459 -0.000007079 100 1 0.000004360 -0.000009353 -0.000006246 101 1 0.000189981 -0.000072480 -0.000172097 102 1 -0.000269607 0.000046787 -0.000045582 103 1 0.000491357 -0.000101415 -0.000003202 104 1 0.000116072 0.000063962 -0.000004306 105 1 0.000013323 -0.000143549 0.000033574 106 1 -0.000045114 -0.000047400 0.000035390 107 1 -0.000707691 -0.000008141 -0.000010796 108 1 -0.000355618 0.000092592 -0.000118720 109 1 -0.000178308 0.000244067 -0.000003959 110 1 0.000024174 -0.000038766 -0.000217252 111 1 -0.000154328 -0.000098063 -0.000058311 112 1 -0.000009159 0.000027558 -0.000073430 113 1 -0.000023206 0.000009374 -0.000012781 114 1 0.000040817 -0.000044512 0.000011197 115 1 -0.000013212 0.000021265 0.000012372 116 1 -0.000010400 0.000017511 -0.000011076 117 1 -0.000006749 0.000002336 0.000004381 118 1 -0.000109134 -0.000012723 0.000078626 119 1 -0.000219721 -0.000012051 0.000140257 120 1 0.000055724 -0.000069224 0.000012981 121 1 -0.000122471 0.000019149 -0.000032576 122 1 -0.000044194 0.000099402 0.000030705 123 1 0.000076843 -0.000012029 -0.000076944 124 1 0.000039020 0.000003665 -0.000005477 125 1 -0.000091869 0.000200671 0.000125058 126 1 0.000127183 -0.000032350 -0.000041762 127 1 0.000007900 0.000021607 -0.000003892 128 1 0.000020788 -0.000039130 -0.000007227 129 1 -0.000072009 -0.000044452 0.000047246 130 6 -0.000317310 -0.000190338 -0.000399294 131 8 -0.000090669 -0.000047729 0.000324004 132 6 0.000564542 0.000181655 0.000165290 133 1 0.000104918 0.000206931 0.000136321 134 1 0.000187075 0.000052394 -0.000216461 135 1 -0.000007677 -0.000211613 -0.000118367 136 7 0.002239178 -0.000908203 -0.000143523 137 1 0.000231077 0.000122763 -0.000129836 138 1 0.000267594 0.000028146 -0.000182353 139 6 -0.000440865 0.000039869 0.000084744 140 8 0.000244277 -0.000011008 0.000113203 141 6 -0.000092852 0.000117483 0.000035940 142 1 0.000069666 0.000029335 -0.000021809 143 1 0.000103431 -0.000013846 0.000022954 144 1 0.000046744 -0.000040820 -0.000059451 145 7 -0.000406084 0.000257924 0.000342143 146 1 -0.000013420 -0.000195218 -0.000087509 147 1 0.000064486 0.000029957 -0.000029367 148 6 -0.000370898 -0.001487873 -0.001427269 149 8 0.000183115 0.000396345 0.000295947 150 6 -0.000518612 -0.000206718 -0.000591958 151 1 0.000323221 0.000106153 0.000158404 152 1 0.000078079 0.000100996 0.000308009 153 1 -0.000125890 0.000307621 0.000271031 154 7 -0.000484023 -0.000337551 -0.000102004 155 1 -0.000103232 0.000307220 -0.000210957 156 1 -0.000043259 -0.000033155 0.000064951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764701 RMS 0.000384255 Leave Link 716 at Tue Apr 1 21:46:59 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018908845 RMS 0.001587417 Search for a local minimum. Step number 74 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15874D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 72 73 74 DE= -8.28D-04 DEPred=-7.93D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 1.5322D+00 1.0663D+00 Trust test= 1.04D+00 RLast= 3.55D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 ITU= 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00087 0.00124 0.00194 0.00232 Eigenvalues --- 0.00259 0.00267 0.00268 0.00312 0.00346 Eigenvalues --- 0.00363 0.00385 0.00434 0.00463 0.00493 Eigenvalues --- 0.00540 0.00574 0.00584 0.00644 0.00662 Eigenvalues --- 0.00719 0.00727 0.00757 0.00782 0.00799 Eigenvalues --- 0.00863 0.00886 0.01006 0.01045 0.01089 Eigenvalues --- 0.01113 0.01200 0.01239 0.01299 0.01332 Eigenvalues --- 0.01370 0.01380 0.01403 0.01423 0.01437 Eigenvalues --- 0.01459 0.01477 0.01501 0.01545 0.01572 Eigenvalues --- 0.01592 0.01603 0.01625 0.01632 0.01649 Eigenvalues --- 0.01688 0.01699 0.01764 0.01839 0.01865 Eigenvalues --- 0.01889 0.01918 0.01939 0.01960 0.01975 Eigenvalues --- 0.01982 0.02004 0.02022 0.02050 0.02065 Eigenvalues --- 0.02072 0.02108 0.02129 0.02142 0.02153 Eigenvalues --- 0.02159 0.02195 0.02227 0.02232 0.02263 Eigenvalues --- 0.02275 0.02328 0.02343 0.02494 0.02544 Eigenvalues --- 0.02612 0.02673 0.02816 0.02864 0.02961 Eigenvalues --- 0.03026 0.03094 0.03249 0.03405 0.03474 Eigenvalues --- 0.03619 0.03716 0.03738 0.03776 0.03855 Eigenvalues --- 0.04011 0.04110 0.04225 0.04344 0.04396 Eigenvalues --- 0.04597 0.04670 0.04733 0.04773 0.04829 Eigenvalues --- 0.04875 0.04993 0.05022 0.05036 0.05058 Eigenvalues --- 0.05169 0.05197 0.05290 0.05345 0.05353 Eigenvalues --- 0.05405 0.05458 0.05502 0.05653 0.05666 Eigenvalues --- 0.05675 0.05690 0.05725 0.05800 0.05841 Eigenvalues --- 0.05979 0.06038 0.06126 0.06280 0.06433 Eigenvalues --- 0.06578 0.06745 0.06794 0.06906 0.06919 Eigenvalues --- 0.06983 0.07002 0.07044 0.07071 0.07073 Eigenvalues --- 0.07082 0.07152 0.07175 0.07179 0.07242 Eigenvalues --- 0.07269 0.07328 0.07460 0.07496 0.07520 Eigenvalues --- 0.07563 0.07771 0.08084 0.08136 0.08279 Eigenvalues --- 0.08912 0.09062 0.09232 0.09311 0.09653 Eigenvalues --- 0.09790 0.09840 0.09951 0.10017 0.10329 Eigenvalues --- 0.10453 0.10969 0.11232 0.11657 0.11691 Eigenvalues --- 0.11875 0.12235 0.12795 0.13040 0.13239 Eigenvalues --- 0.13355 0.13468 0.13611 0.13694 0.13925 Eigenvalues --- 0.14083 0.14299 0.14316 0.14544 0.15188 Eigenvalues --- 0.15256 0.15465 0.15609 0.15797 0.15855 Eigenvalues --- 0.15863 0.15894 0.15912 0.15970 0.15973 Eigenvalues --- 0.15980 0.15989 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16006 0.16010 Eigenvalues --- 0.16013 0.16017 0.16028 0.16039 0.16053 Eigenvalues --- 0.16067 0.16069 0.16090 0.16123 0.16156 Eigenvalues --- 0.16222 0.16260 0.16269 0.16392 0.16449 Eigenvalues --- 0.16802 0.16880 0.17166 0.17603 0.17843 Eigenvalues --- 0.17973 0.18239 0.18405 0.18663 0.18934 Eigenvalues --- 0.19015 0.19341 0.19469 0.19604 0.19999 Eigenvalues --- 0.20152 0.20414 0.20570 0.20868 0.21207 Eigenvalues --- 0.21499 0.21869 0.22449 0.22594 0.22700 Eigenvalues --- 0.22890 0.22917 0.23037 0.23082 0.23206 Eigenvalues --- 0.23474 0.23575 0.23599 0.23637 0.23719 Eigenvalues --- 0.23783 0.23856 0.24008 0.24213 0.24291 Eigenvalues --- 0.24337 0.24442 0.24606 0.24737 0.24741 Eigenvalues --- 0.24859 0.24863 0.24873 0.24899 0.24911 Eigenvalues --- 0.24946 0.24968 0.24984 0.24986 0.24993 Eigenvalues --- 0.25008 0.25048 0.25112 0.25168 0.25293 Eigenvalues --- 0.25399 0.25502 0.25925 0.26034 0.26308 Eigenvalues --- 0.26490 0.27099 0.27182 0.27425 0.27642 Eigenvalues --- 0.27887 0.28087 0.28316 0.28450 0.28493 Eigenvalues --- 0.28650 0.28675 0.28727 0.28973 0.29667 Eigenvalues --- 0.29840 0.30231 0.30447 0.30569 0.30738 Eigenvalues --- 0.31347 0.31598 0.31756 0.31811 0.32036 Eigenvalues --- 0.32387 0.32444 0.32457 0.32518 0.32748 Eigenvalues --- 0.32806 0.33174 0.33437 0.33752 0.33798 Eigenvalues --- 0.33866 0.33891 0.33895 0.33930 0.33942 Eigenvalues --- 0.33953 0.33961 0.33976 0.33987 0.33999 Eigenvalues --- 0.34005 0.34050 0.34076 0.34132 0.34158 Eigenvalues --- 0.34173 0.34179 0.34209 0.34224 0.34237 Eigenvalues --- 0.34247 0.34269 0.34280 0.34316 0.34332 Eigenvalues --- 0.34336 0.34349 0.34351 0.34360 0.34369 Eigenvalues --- 0.34379 0.34380 0.34412 0.34422 0.34426 Eigenvalues --- 0.34434 0.34448 0.34459 0.34463 0.34467 Eigenvalues --- 0.34496 0.34523 0.34527 0.34548 0.34570 Eigenvalues --- 0.34608 0.34615 0.34673 0.34707 0.34731 Eigenvalues --- 0.34745 0.34841 0.34875 0.34962 0.35057 Eigenvalues --- 0.35344 0.35535 0.35583 0.35619 0.35664 Eigenvalues --- 0.35933 0.36144 0.36313 0.36400 0.37051 Eigenvalues --- 0.37442 0.37638 0.37997 0.38539 0.38851 Eigenvalues --- 0.39405 0.39689 0.40866 0.41160 0.41764 Eigenvalues --- 0.41876 0.42253 0.43471 0.43877 0.44232 Eigenvalues --- 0.44489 0.44702 0.45206 0.45272 0.45383 Eigenvalues --- 0.45457 0.45807 0.45944 0.46001 0.46090 Eigenvalues --- 0.46239 0.46954 0.47181 0.47746 0.48394 Eigenvalues --- 0.48518 0.48695 0.48929 0.49045 0.49318 Eigenvalues --- 0.49797 0.50425 0.51311 0.51391 0.52112 Eigenvalues --- 0.52515 0.52628 0.52947 0.53735 0.54348 Eigenvalues --- 0.55580 0.56752 0.58552 0.64383 0.65669 Eigenvalues --- 0.75579 0.78192 0.79500 0.82682 0.84882 Eigenvalues --- 0.88175 0.89256 0.90034 0.91155 0.91230 Eigenvalues --- 0.92058 0.92642 0.93208 1.49156 2.62583 Eigenvalues --- 4.99019 28.26067 RFO step: Lambda=-1.13083259D-03 EMin= 6.58165966D-04 Quartic linear search produced a step of 0.20509. Iteration 1 RMS(Cart)= 0.04314132 RMS(Int)= 0.00052777 Iteration 2 RMS(Cart)= 0.00112724 RMS(Int)= 0.00005156 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00005156 ITry= 1 IFail=0 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95721 0.00060 -0.00005 -0.00347 -0.00353 1.95368 R2 2.74563 0.00017 -0.00025 0.00067 0.00041 2.74604 R3 2.58723 -0.00023 -0.00071 -0.00086 -0.00157 2.58565 R4 2.06282 0.00004 0.00002 -0.00042 -0.00040 2.06242 R5 2.92310 -0.00256 -0.00112 0.00046 -0.00066 2.92244 R6 2.93136 -0.00241 0.00030 0.00025 0.00055 2.93192 R7 2.07081 0.00023 -0.00006 -0.00054 -0.00060 2.07021 R8 2.07161 -0.00002 0.00019 0.00048 0.00067 2.07228 R9 2.89306 -0.00261 0.00017 -0.00109 -0.00092 2.89214 R10 2.06351 -0.00018 0.00008 -0.00020 -0.00013 2.06338 R11 2.05982 0.00015 -0.00028 -0.00077 -0.00105 2.05878 R12 3.48410 0.00186 0.00026 -0.00183 -0.00157 3.48252 R13 3.45090 -0.00013 0.00023 -0.00005 0.00018 3.45109 R14 4.79053 -0.00304 0.00441 0.01185 0.01626 4.80679 R15 2.06557 0.00005 -0.00004 0.00018 0.00014 2.06572 R16 2.06404 -0.00003 0.00008 -0.00001 0.00007 2.06411 R17 2.06578 0.00005 -0.00003 -0.00006 -0.00009 2.06569 R18 2.32531 -0.00042 -0.00029 -0.00051 -0.00080 2.32451 R19 2.57693 0.00147 0.00055 0.00299 0.00354 2.58047 R20 1.91983 0.00011 -0.00027 -0.00059 -0.00086 1.91897 R21 2.76403 -0.00029 -0.00005 -0.00066 -0.00071 2.76332 R22 2.59725 0.00020 0.00009 0.00042 0.00051 2.59777 R23 2.06891 -0.00009 -0.00004 -0.00050 -0.00054 2.06838 R24 2.91905 -0.00025 0.00015 -0.00085 -0.00070 2.91835 R25 2.90555 0.00053 0.00002 0.00087 0.00090 2.90644 R26 2.06914 -0.00004 0.00010 0.00026 0.00036 2.06950 R27 2.06749 0.00006 -0.00005 0.00016 0.00011 2.06760 R28 3.46063 0.00030 0.00035 -0.00053 -0.00018 3.46044 R29 3.60028 -0.00083 -0.00069 -0.00642 -0.00711 3.59317 R30 2.33182 0.00021 0.00029 0.00093 0.00122 2.33304 R31 2.54965 -0.00035 -0.00040 -0.00185 -0.00225 2.54740 R32 1.91549 -0.00026 -0.00041 -0.00152 -0.00193 1.91356 R33 2.75010 -0.00017 -0.00073 -0.00223 -0.00295 2.74715 R34 2.58945 -0.00078 -0.00084 -0.00223 -0.00307 2.58639 R35 2.07092 0.00010 -0.00020 -0.00039 -0.00060 2.07032 R36 2.90737 0.00001 -0.00025 -0.00097 -0.00120 2.90617 R37 2.90908 0.00013 0.00035 0.00232 0.00266 2.91174 R38 2.06739 -0.00008 0.00019 0.00023 0.00042 2.06781 R39 2.06620 0.00001 0.00001 0.00007 0.00008 2.06628 R40 3.47989 -0.00014 -0.00046 -0.00082 -0.00128 3.47861 R41 3.57411 -0.00013 -0.00037 -0.00218 -0.00255 3.57156 R42 2.33576 -0.00026 0.00020 0.00001 0.00021 2.33597 R43 2.56292 -0.00025 -0.00013 0.00006 -0.00005 2.56286 R44 1.93219 0.00009 0.00005 0.00016 0.00021 1.93240 R45 2.75815 -0.00073 -0.00016 -0.00089 -0.00105 2.75710 R46 2.06791 -0.00006 0.00003 -0.00016 -0.00013 2.06778 R47 2.91258 -0.00010 0.00010 0.00055 0.00066 2.91323 R48 2.92085 -0.00026 -0.00004 -0.00048 -0.00052 2.92033 R49 2.06232 0.00012 0.00000 -0.00014 -0.00014 2.06218 R50 2.07580 0.00002 -0.00002 0.00000 -0.00002 2.07579 R51 2.82776 0.00021 -0.00003 0.00007 0.00003 2.82779 R52 2.62375 0.00020 0.00008 -0.00005 0.00003 2.62378 R53 2.59458 -0.00008 -0.00008 0.00020 0.00012 2.59470 R54 1.90670 -0.00000 -0.00002 0.00004 0.00002 1.90672 R55 2.57201 0.00012 0.00005 -0.00044 -0.00039 2.57162 R56 2.04001 0.00001 -0.00000 -0.00002 -0.00002 2.03999 R57 2.49430 -0.00002 -0.00002 0.00009 0.00007 2.49438 R58 2.60630 0.00011 -0.00006 0.00035 0.00028 2.60658 R59 3.85293 -0.00005 -0.00039 -0.00172 -0.00211 3.85082 R60 2.03884 -0.00001 0.00005 -0.00002 0.00003 2.03887 R61 2.33143 0.00023 0.00007 0.00042 0.00049 2.33193 R62 2.57035 -0.00053 -0.00010 -0.00117 -0.00126 2.56909 R63 3.82944 -0.00171 0.00056 0.00143 0.00199 3.83143 R64 3.86304 -0.00046 -0.00069 -0.00085 -0.00154 3.86150 R65 3.84631 0.00017 -0.00035 -0.00270 -0.00305 3.84327 R66 3.80864 0.00042 0.00061 0.00031 0.00091 3.80955 R67 2.63960 -0.00024 0.00008 -0.00117 -0.00109 2.63851 R68 2.63248 -0.00074 -0.00020 0.00181 0.00161 2.63409 R69 2.06127 -0.00002 0.00003 -0.00012 -0.00009 2.06118 R70 2.61913 0.00086 -0.00039 0.00141 0.00103 2.62016 R71 2.64711 0.00019 0.00033 -0.00135 -0.00102 2.64609 R72 2.04951 0.00006 -0.00003 -0.00024 -0.00027 2.04924 R73 2.64153 -0.00027 -0.00032 0.00043 0.00011 2.64164 R74 2.63559 -0.00075 0.00017 -0.00103 -0.00086 2.63473 R75 2.05049 0.00019 0.00002 0.00024 0.00026 2.05075 R76 2.64334 -0.00040 -0.00003 0.00061 0.00059 2.64393 R77 2.62428 -0.00010 0.00009 -0.00081 -0.00071 2.62357 R78 2.05008 -0.00001 0.00002 -0.00006 -0.00005 2.05003 R79 2.58720 -0.00011 -0.00044 0.00147 0.00104 2.58824 R80 2.60024 -0.00054 0.00041 -0.00075 -0.00033 2.59991 R81 2.76876 -0.00186 0.00045 0.00266 0.00312 2.77188 R82 2.58549 0.00055 -0.00025 -0.00100 -0.00126 2.58422 R83 2.84458 -0.00056 -0.00007 0.00045 0.00039 2.84496 R84 2.76335 -0.00020 0.00021 0.00058 0.00079 2.76414 R85 2.83786 -0.00001 -0.00017 -0.00024 -0.00041 2.83746 R86 2.07093 0.00028 0.00003 -0.00039 -0.00035 2.07058 R87 2.07128 0.00031 0.00019 0.00065 0.00084 2.07213 R88 2.08189 -0.00017 -0.00021 -0.00123 -0.00144 2.08045 R89 2.92494 0.00286 -0.00013 0.00166 0.00153 2.92647 R90 2.06916 -0.00008 0.00010 0.00015 0.00026 2.06942 R91 2.07228 -0.00001 -0.00006 -0.00037 -0.00042 2.07186 R92 2.92992 0.00077 -0.00006 -0.00113 -0.00119 2.92872 R93 2.07530 0.00002 0.00008 -0.00018 -0.00011 2.07520 R94 2.06702 0.00020 -0.00009 0.00005 -0.00004 2.06698 R95 2.35837 0.00065 -0.00048 -0.00071 -0.00119 2.35718 R96 2.42500 0.00296 0.00081 0.00179 0.00260 2.42760 R97 2.59029 0.00033 -0.00026 0.00025 -0.00001 2.59028 R98 2.58957 -0.00068 0.00045 -0.00015 0.00030 2.58987 R99 2.73135 0.00053 -0.00017 0.00061 0.00044 2.73179 R100 2.61071 0.00018 0.00001 -0.00068 -0.00067 2.61004 R101 2.83971 -0.00002 -0.00001 -0.00024 -0.00025 2.83945 R102 2.75484 -0.00084 -0.00005 0.00051 0.00046 2.75529 R103 2.82491 -0.00036 -0.00004 0.00139 0.00135 2.82625 R104 2.06918 0.00004 0.00004 0.00003 0.00007 2.06925 R105 2.07843 0.00002 0.00001 0.00001 0.00002 2.07845 R106 2.06895 -0.00007 -0.00001 -0.00015 -0.00015 2.06879 R107 2.89991 0.00020 0.00012 0.00099 0.00111 2.90102 R108 2.06406 0.00003 0.00002 0.00013 0.00015 2.06421 R109 2.06616 -0.00002 0.00005 0.00008 0.00013 2.06629 R110 2.07002 -0.00000 0.00001 -0.00005 -0.00003 2.06998 R111 2.07257 0.00000 -0.00000 -0.00006 -0.00006 2.07250 R112 2.59607 -0.00009 -0.00018 0.00018 0.00001 2.59607 R113 2.58045 -0.00025 0.00025 -0.00070 -0.00046 2.57999 R114 2.73761 -0.00043 -0.00040 -0.00010 -0.00051 2.73710 R115 2.60464 -0.00047 0.00033 -0.00019 0.00013 2.60477 R116 2.83907 -0.00005 -0.00005 -0.00031 -0.00035 2.83872 R117 2.75905 0.00050 -0.00030 0.00033 0.00003 2.75908 R118 2.83189 0.00002 0.00027 0.00106 0.00132 2.83321 R119 2.07771 0.00018 0.00004 0.00045 0.00050 2.07820 R120 2.07591 0.00024 0.00011 0.00065 0.00076 2.07667 R121 2.06445 -0.00017 -0.00001 -0.00036 -0.00037 2.06409 R122 2.90294 -0.00002 0.00005 -0.00006 -0.00001 2.90293 R123 2.06213 0.00003 0.00004 0.00023 0.00027 2.06240 R124 2.06594 0.00006 0.00002 0.00034 0.00036 2.06630 R125 2.06996 0.00001 -0.00001 0.00001 -0.00000 2.06996 R126 2.07257 -0.00000 -0.00002 -0.00013 -0.00015 2.07242 R127 2.58705 0.00057 -0.00046 0.00204 0.00158 2.58863 R128 2.59119 -0.00069 0.00034 -0.00155 -0.00120 2.58999 R129 2.75734 -0.00029 0.00030 -0.00047 -0.00017 2.75718 R130 2.58421 -0.00024 0.00000 0.00035 0.00036 2.58456 R131 2.83464 -0.00002 -0.00002 -0.00006 -0.00008 2.83456 R132 2.77305 0.00030 -0.00022 0.00019 -0.00004 2.77301 R133 2.83787 -0.00006 0.00036 0.00037 0.00073 2.83860 R134 2.07808 -0.00002 0.00002 -0.00011 -0.00009 2.07799 R135 2.07697 0.00002 -0.00001 -0.00011 -0.00012 2.07685 R136 2.06752 0.00001 0.00002 -0.00009 -0.00007 2.06745 R137 2.93152 0.00021 -0.00007 0.00047 0.00040 2.93192 R138 2.07516 0.00006 -0.00006 -0.00041 -0.00047 2.07469 R139 2.07532 -0.00005 0.00008 -0.00007 0.00000 2.07532 R140 2.97309 -0.00003 -0.00067 0.00076 0.00009 2.97318 R141 2.07544 -0.00017 0.00024 0.00057 0.00081 2.07625 R142 2.07200 0.00012 -0.00003 -0.00011 -0.00014 2.07186 R143 2.36600 -0.00026 -0.00014 -0.00056 -0.00070 2.36530 R144 2.39251 0.00010 0.00073 0.00015 0.00088 2.39339 R145 2.32953 0.00023 0.00017 0.00023 0.00040 2.32993 R146 2.87726 0.00021 0.00071 0.00108 0.00179 2.87905 R147 2.06537 -0.00004 0.00006 0.00018 0.00024 2.06561 R148 2.07225 0.00014 0.00004 0.00052 0.00056 2.07281 R149 2.07717 -0.00007 -0.00031 -0.00047 -0.00079 2.07638 R150 1.93972 0.00019 0.00018 0.00452 0.00470 1.94442 R151 1.90932 -0.00006 0.00009 0.00066 0.00075 1.91006 R152 2.31305 0.00009 -0.00015 -0.00020 -0.00035 2.31270 R153 2.87817 0.00008 0.00014 -0.00020 -0.00006 2.87810 R154 2.06602 0.00005 0.00001 0.00008 0.00009 2.06611 R155 2.06816 0.00001 0.00006 0.00006 0.00012 2.06828 R156 2.07118 -0.00005 -0.00009 -0.00024 -0.00033 2.07086 R157 1.93320 -0.00003 0.00016 0.00070 0.00086 1.93406 R158 1.90714 0.00005 0.00001 0.00016 0.00017 1.90731 R159 2.32284 0.00029 0.00018 0.00061 0.00080 2.32363 R160 2.86860 0.00026 -0.00025 -0.00050 -0.00075 2.86786 R161 2.07055 -0.00023 -0.00031 -0.00067 -0.00097 2.06958 R162 2.07272 0.00008 -0.00004 0.00017 0.00014 2.07286 R163 2.06183 0.00018 0.00039 0.00076 0.00115 2.06297 R164 1.92977 -0.00025 0.00006 -0.00032 -0.00025 1.92951 R165 1.91478 -0.00004 -0.00005 -0.00014 -0.00020 1.91458 A1 2.02022 -0.00205 0.00034 -0.00799 -0.00766 2.01256 A2 2.07834 -0.00058 0.00094 0.00436 0.00530 2.08364 A3 2.10757 0.00281 -0.00139 0.00572 0.00433 2.11190 A4 1.89422 0.00140 -0.00102 -0.00269 -0.00371 1.89050 A5 1.94548 -0.00430 0.00051 -0.00127 -0.00076 1.94472 A6 1.97192 -0.00038 -0.00054 -0.00469 -0.00523 1.96669 A7 1.95430 0.00158 0.00062 0.00428 0.00489 1.95919 A8 1.86230 0.00059 0.00037 0.00183 0.00217 1.86448 A9 1.83454 0.00133 0.00012 0.00289 0.00300 1.83754 A10 1.86624 -0.00129 -0.00094 0.00191 0.00096 1.86720 A11 1.88503 0.00284 0.00017 0.00503 0.00519 1.89022 A12 2.04859 -0.00223 0.00093 -0.00357 -0.00266 2.04593 A13 1.86609 -0.00024 -0.00036 -0.00146 -0.00181 1.86427 A14 1.83402 -0.00068 -0.00025 -0.00501 -0.00526 1.82876 A15 1.95327 0.00143 0.00025 0.00278 0.00302 1.95630 A16 1.92327 -0.00606 -0.00006 -0.00199 -0.00206 1.92121 A17 1.90055 -0.00375 -0.00113 -0.00288 -0.00401 1.89654 A18 2.07427 0.01891 0.00090 0.00782 0.00872 2.08300 A19 1.87652 0.00229 0.00014 0.00250 0.00264 1.87916 A20 1.82302 -0.00424 0.00035 -0.00183 -0.00148 1.82154 A21 1.85622 -0.00815 -0.00020 -0.00380 -0.00398 1.85224 A22 1.75948 0.00377 0.00122 0.00187 0.00307 1.76255 A23 1.85741 -0.01701 0.00040 -0.01031 -0.00990 1.84751 A24 1.85044 0.00608 -0.00164 0.00066 -0.00097 1.84947 A25 1.93219 -0.00009 0.00043 -0.00050 -0.00007 1.93212 A26 1.86127 -0.00012 0.00005 -0.00079 -0.00074 1.86053 A27 1.93200 0.00004 -0.00018 0.00040 0.00022 1.93222 A28 1.91033 0.00009 -0.00013 0.00017 0.00004 1.91037 A29 1.92632 0.00003 -0.00002 0.00031 0.00029 1.92661 A30 1.90029 0.00006 -0.00016 0.00040 0.00024 1.90053 A31 2.13344 0.00225 0.00134 0.00106 0.00232 2.13576 A32 2.00063 -0.00443 -0.00072 -0.00270 -0.00350 1.99713 A33 2.14805 0.00214 -0.00029 0.00056 0.00018 2.14823 A34 1.98405 0.00006 0.00096 0.00377 0.00472 1.98876 A35 2.03282 0.00012 -0.00034 0.00045 0.00009 2.03291 A36 2.10210 -0.00014 0.00003 0.00042 0.00044 2.10254 A37 1.93210 -0.00003 -0.00035 -0.00013 -0.00048 1.93162 A38 1.90804 0.00020 0.00027 -0.00217 -0.00190 1.90613 A39 1.97362 0.00034 -0.00019 0.00126 0.00108 1.97470 A40 1.92188 -0.00000 0.00055 -0.00014 0.00041 1.92229 A41 1.84400 -0.00006 -0.00014 -0.00222 -0.00236 1.84163 A42 1.88276 -0.00047 -0.00013 0.00351 0.00339 1.88614 A43 1.91100 -0.00004 0.00000 0.00143 0.00143 1.91243 A44 1.91312 -0.00073 -0.00016 0.00109 0.00092 1.91404 A45 2.00447 0.00182 0.00027 -0.00382 -0.00355 2.00093 A46 1.88144 0.00019 -0.00023 0.00028 0.00005 1.88149 A47 1.86735 -0.00063 0.00060 -0.00022 0.00038 1.86772 A48 1.88233 -0.00068 -0.00050 0.00141 0.00092 1.88325 A49 1.76272 -0.00372 0.00086 -0.00224 -0.00137 1.76135 A50 2.08065 0.00010 -0.00071 -0.00199 -0.00272 2.07792 A51 2.02965 0.00014 0.00051 0.00091 0.00139 2.03105 A52 2.16782 -0.00023 0.00025 -0.00024 -0.00001 2.16781 A53 2.03482 -0.00054 0.00371 0.00832 0.01121 2.04603 A54 2.08784 -0.00064 0.00230 0.00411 0.00553 2.09337 A55 2.10314 0.00138 -0.00021 0.00326 0.00223 2.10537 A56 1.92458 0.00035 -0.00182 -0.00425 -0.00607 1.91851 A57 1.93139 -0.00042 0.00156 0.00071 0.00227 1.93366 A58 1.95112 -0.00009 0.00098 0.00563 0.00660 1.95773 A59 1.92520 0.00001 0.00072 0.00131 0.00203 1.92723 A60 1.82938 0.00006 -0.00072 -0.00153 -0.00223 1.82715 A61 1.89966 0.00012 -0.00081 -0.00195 -0.00278 1.89688 A62 1.92282 -0.00018 -0.00014 -0.00061 -0.00074 1.92208 A63 1.89411 0.00036 -0.00056 -0.00090 -0.00147 1.89264 A64 1.94925 -0.00022 0.00073 0.00129 0.00202 1.95127 A65 1.89325 -0.00004 -0.00042 -0.00094 -0.00137 1.89188 A66 1.87608 0.00004 -0.00012 -0.00010 -0.00022 1.87585 A67 1.92771 0.00004 0.00049 0.00120 0.00170 1.92941 A68 1.76208 0.00022 -0.00031 0.00016 -0.00016 1.76192 A69 2.10729 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-0.04446 -2.39612 D427 -2.23426 -0.00019 -0.00431 -0.03469 -0.03899 -2.27325 D428 -0.12077 -0.00011 -0.00503 -0.03919 -0.04421 -0.16498 D429 1.91202 -0.00018 -0.00577 -0.03978 -0.04555 1.86647 D430 3.13264 0.00016 0.00078 0.03300 0.03377 -3.11677 D431 -0.01437 0.00012 0.00384 0.03816 0.04200 0.02763 D432 0.99086 -0.00006 0.00193 0.03818 0.04010 1.03096 D433 -2.15615 -0.00010 0.00499 0.04334 0.04833 -2.10782 D434 -0.98373 0.00021 0.00174 0.03830 0.04004 -0.94369 D435 2.15245 0.00017 0.00480 0.04346 0.04827 2.20071 D436 -2.98986 -0.00030 -0.00986 -0.06074 -0.07060 -3.06045 D437 -0.90221 -0.00012 -0.01248 -0.06730 -0.07975 -0.98196 D438 1.17624 -0.00027 -0.01082 -0.06756 -0.07836 1.09788 D439 0.14153 0.00007 -0.00893 -0.04578 -0.05473 0.08680 D440 2.22918 0.00025 -0.01154 -0.05234 -0.06388 2.16530 D441 -1.97555 0.00010 -0.00988 -0.05260 -0.06250 -2.03805 D442 -2.34794 0.00011 0.00129 0.01226 0.01355 -2.33438 D443 -0.21716 0.00001 0.00078 0.01090 0.01169 -0.20547 D444 1.89668 0.00003 0.00086 0.01174 0.01260 1.90928 D445 0.78449 -0.00006 -0.00150 0.00432 0.00282 0.78730 D446 2.91526 -0.00015 -0.00201 0.00296 0.00095 2.91621 D447 -1.25408 -0.00014 -0.00194 0.00380 0.00186 -1.25222 D448 -1.15264 -0.00041 -0.00671 -0.02014 -0.02686 -1.17950 D449 0.93694 -0.00016 -0.00499 -0.01602 -0.02103 0.91591 D450 3.04235 -0.00052 -0.00739 -0.02214 -0.02953 3.01282 D451 1.95201 0.00007 -0.00408 -0.00226 -0.00633 1.94568 D452 -2.24160 0.00031 -0.00235 0.00185 -0.00050 -2.24210 D453 -0.13619 -0.00004 -0.00475 -0.00426 -0.00900 -0.14518 Item Value Threshold Converged? Maximum Force 0.018909 0.002500 NO RMS Force 0.001587 0.001667 YES Maximum Displacement 0.250720 0.010000 NO RMS Displacement 0.043286 0.006667 NO Predicted change in Energy=-6.531903D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 21:46:59 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.698934 -1.682895 2.801800 2 1 0 16.345476 -2.208552 2.189838 3 6 0 14.941660 -0.629789 2.146719 4 1 0 14.453446 -0.029004 2.916026 5 6 0 15.842210 0.222099 1.222101 6 1 0 16.187257 -0.435724 0.416902 7 1 0 15.221732 0.996416 0.755221 8 6 0 17.122479 0.799607 1.830124 9 1 0 17.545333 0.096748 2.550830 10 1 0 17.854292 0.938285 1.035054 11 16 0 17.047581 2.399538 2.741602 12 6 0 16.197418 3.457009 1.519261 13 1 0 15.147320 3.168951 1.423074 14 1 0 16.260925 4.480815 1.894574 15 1 0 16.697203 3.404258 0.548522 16 6 0 13.819432 -1.182191 1.228777 17 8 0 12.724984 -0.630951 1.121954 18 7 0 21.433555 10.765879 0.046295 19 1 0 21.216187 10.699257 -0.943403 20 6 0 21.182328 9.534208 0.793390 21 1 0 20.195228 9.563096 1.265419 22 6 0 21.277259 8.328771 -0.167258 23 1 0 22.288985 8.269063 -0.582179 24 1 0 21.086503 7.402935 0.383696 25 16 0 20.119534 8.388985 -1.584755 26 6 0 22.180927 9.309171 1.941288 27 8 0 21.802616 8.720362 2.958344 28 7 0 21.378270 9.414154 6.164112 29 1 0 20.404434 9.408075 5.886638 30 6 0 21.825127 8.348811 7.046543 31 1 0 22.075180 8.759641 8.030902 32 6 0 20.746819 7.260165 7.177579 33 1 0 20.573760 6.782994 6.208188 34 1 0 21.105740 6.500262 7.877084 35 16 0 19.139857 7.954671 7.746679 36 6 0 23.129956 7.694277 6.553429 37 8 0 23.981053 7.300678 7.358883 38 7 0 23.236307 7.519279 5.212769 39 1 0 22.597823 8.002069 4.576435 40 6 0 24.457365 6.969673 4.633450 41 1 0 24.842323 6.239744 5.352012 42 6 0 24.207993 6.297706 3.268585 43 1 0 23.886103 7.059591 2.556714 44 1 0 25.176341 5.934375 2.898581 45 6 0 23.201987 5.189947 3.274971 46 7 0 23.512946 3.865732 3.553419 47 1 0 24.424354 3.498983 3.783407 48 6 0 22.375983 3.126449 3.440876 49 1 0 22.327517 2.059199 3.595749 50 7 0 21.356044 3.898977 3.116468 51 6 0 21.854468 5.180833 3.011541 52 1 0 21.214995 6.014355 2.765787 53 6 0 25.467598 8.133581 4.519784 54 8 0 25.645459 8.777468 3.482221 55 26 0 19.442991 3.247676 2.854676 56 6 0 20.389185 0.031628 3.601979 57 6 0 20.007357 2.625652 -0.454334 58 6 0 18.527793 6.472855 2.096982 59 6 0 18.866485 3.846234 6.152243 60 7 0 20.098050 1.653239 1.787225 61 6 0 20.338277 0.387792 2.252892 62 6 0 20.522663 -0.558063 1.147043 63 6 0 20.463338 0.187535 0.002205 64 6 0 20.193179 1.563758 0.417624 65 6 0 20.573125 -0.297122 -1.414695 66 6 0 20.580554 -2.055168 1.294778 67 6 0 19.183226 -2.674375 1.544344 68 6 0 18.244946 -2.776225 0.315043 69 8 0 18.738541 -2.909266 -0.822757 70 8 0 16.992532 -2.761370 0.600558 71 7 0 19.299741 4.354857 1.143193 72 6 0 19.605077 3.925068 -0.122079 73 6 0 19.422903 4.988369 -1.084348 74 6 0 18.985126 6.086410 -0.369998 75 6 0 18.923988 5.667552 1.025243 76 6 0 19.673558 4.867376 -2.560918 77 6 0 18.628163 7.449315 -0.871848 78 6 0 17.551053 7.477668 -1.965343 79 7 0 18.763925 4.841684 3.919674 80 6 0 18.463330 6.092140 3.436683 81 6 0 18.104274 6.986623 4.517827 82 6 0 18.185561 6.243504 5.675891 83 6 0 18.610207 4.905409 5.274766 84 6 0 17.807451 8.447566 4.333159 85 6 0 17.935168 6.651482 7.096690 86 6 0 16.522043 7.183238 7.379737 87 7 0 19.601557 2.155114 4.541428 88 6 0 19.337810 2.584606 5.815181 89 6 0 19.639583 1.536603 6.784411 90 6 0 20.099310 0.461227 6.075330 91 6 0 20.054367 0.867524 4.666000 92 6 0 19.446596 1.668984 8.266026 93 6 0 20.554282 -0.877340 6.582876 94 6 0 19.586920 -2.055696 6.295016 95 6 0 20.068849 -3.049816 5.174809 96 8 0 19.270460 -3.981836 4.928696 97 8 0 21.195777 -2.813185 4.647430 98 1 0 20.009324 2.516820 8.682782 99 1 0 18.390430 1.827474 8.525347 100 1 0 19.776637 0.765155 8.786705 101 1 0 18.668995 8.968121 3.890227 102 1 0 16.958781 8.610486 3.654296 103 1 0 17.575286 8.941625 5.279232 104 1 0 20.464715 4.140385 -2.772052 105 1 0 18.779164 4.531356 -3.105762 106 1 0 19.984320 5.824925 -2.991065 107 1 0 20.137359 -1.299188 -1.495543 108 1 0 20.038793 0.359871 -2.111267 109 1 0 21.620453 -0.342627 -1.750966 110 1 0 19.436270 -2.647823 7.208167 111 1 0 18.591962 -1.689823 6.015294 112 1 0 16.294881 8.079869 6.796595 113 1 0 15.791844 6.411958 7.111809 114 1 0 16.398259 7.422729 8.442762 115 1 0 17.865796 6.933358 -2.859915 116 1 0 16.643973 6.997181 -1.582962 117 1 0 17.304876 8.506710 -2.253902 118 1 0 19.324680 -3.685583 1.948540 119 1 0 18.676321 -2.130680 2.346739 120 1 0 21.500832 -1.157644 6.102448 121 1 0 20.743103 -0.791045 7.661288 122 1 0 20.995173 -2.501630 0.384842 123 1 0 21.217685 -2.333764 2.142420 124 1 0 18.697965 4.019553 7.209797 125 1 0 18.249944 7.498770 1.877945 126 1 0 20.152703 2.414213 -1.507953 127 1 0 20.697337 -0.984398 3.851817 128 1 0 18.090637 5.788436 7.746369 129 1 0 18.278460 8.069254 -0.043249 130 6 0 15.247294 -2.262022 3.956267 131 8 0 14.332427 -1.789960 4.634747 132 6 0 15.974304 -3.542886 4.346115 133 1 0 15.482973 -3.961921 5.228053 134 1 0 15.918519 -4.268949 3.525825 135 1 0 17.042078 -3.395346 4.559171 136 7 0 14.178186 -2.275700 0.493800 137 1 0 15.153695 -2.592751 0.412630 138 1 0 13.520912 -2.561908 -0.218740 139 6 0 21.235308 11.991636 0.636178 140 8 0 21.113012 12.131870 1.845780 141 6 0 21.204592 13.177322 -0.319234 142 1 0 21.829166 13.975889 0.090132 143 1 0 21.545782 12.931332 -1.329668 144 1 0 20.179011 13.558919 -0.378013 145 7 0 23.460666 9.656128 1.698261 146 1 0 24.204029 9.420368 2.361058 147 1 0 23.685097 10.175258 0.862296 148 6 0 22.126079 10.549725 6.007653 149 8 0 23.265187 10.634600 6.462823 150 6 0 21.457078 11.663824 5.223849 151 1 0 21.324345 11.388081 4.172302 152 1 0 20.466942 11.897568 5.633973 153 1 0 22.087323 12.553564 5.277862 154 7 0 26.126743 8.395928 5.679504 155 1 0 25.701170 8.036292 6.535132 156 1 0 26.571540 9.304545 5.734746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0338807 0.0148286 0.0132882 Leave Link 202 at Tue Apr 1 21:46:59 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18752.9928009668 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 21:46:59 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75070 LenP2D= 218356. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1309 1316 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 21:47:03 2025, MaxMem= 4026531840 cpu: 61.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 21:47:03 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.001083 0.014643 -0.022835 Rot= 1.000000 -0.000111 0.000259 0.000128 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98056834984 Leave Link 401 at Tue Apr 1 21:47:14 2025, MaxMem= 4026531840 cpu: 187.6 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87076486771 DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87076486771 IErMin= 1 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-03 BMatP= 7.89D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.796 Goal= None Shift= 0.000 GapD= 0.796 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.20D-04 MaxDP=9.75D-03 OVMax= 1.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 1.00D+00 E= -5072.88443400774 Delta-E= -0.013669140033 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88443400774 IErMin= 2 ErrMin= 4.88D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 7.89D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: -0.350D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.348D-01 0.103D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=4.90D-03 DE=-1.37D-02 OVMax= 6.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-05 CP: 1.00D+00 1.05D+00 E= -5072.88406821075 Delta-E= 0.000365796990 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88443400774 IErMin= 2 ErrMin= 4.88D-04 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-04 BMatP= 2.22D-04 IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 Coeff-Com: -0.475D-01 0.706D+00 0.342D+00 Coeff-En: 0.000D+00 0.707D+00 0.293D+00 Coeff: -0.108D-01 0.707D+00 0.304D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.45D-03 DE= 3.66D-04 OVMax= 5.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.02D-06 CP: 1.00D+00 1.07D+00 3.92D-01 E= -5072.88469070130 Delta-E= -0.000622490548 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88469070130 IErMin= 4 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.261D-01 0.338D+00 0.179D+00 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.261D-01 0.337D+00 0.179D+00 0.510D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=1.07D-03 DE=-6.22D-04 OVMax= 3.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.86D-06 CP: 1.00D+00 1.08D+00 4.30D-01 5.79D-01 E= -5072.88468871007 Delta-E= 0.000001991226 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -5072.88469070130 IErMin= 4 ErrMin= 1.30D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 2.24D-05 IDIUse=3 WtCom= 4.02D-01 WtEn= 5.98D-01 Coeff-Com: -0.128D-01 0.144D+00 0.849D-01 0.478D+00 0.306D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.516D+00 0.484D+00 Coeff: -0.514D-02 0.579D-01 0.341D-01 0.501D+00 0.412D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=1.28D-03 DE= 1.99D-06 OVMax= 2.05D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-06 CP: 1.00D+00 1.08D+00 4.38D-01 7.27D-01 3.97D-01 E= -5072.88470295864 Delta-E= -0.000014248573 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88470295864 IErMin= 4 ErrMin= 1.30D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 2.24D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.490D-02 0.436D-01 0.238D-01 0.326D+00 0.344D+00 0.267D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.181D+00 0.337D+00 0.482D+00 Coeff: -0.489D-02 0.435D-01 0.238D-01 0.325D+00 0.344D+00 0.268D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=5.68D-04 DE=-1.42D-05 OVMax= 1.25D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.08D+00 4.18D-01 8.18D-01 5.10D-01 CP: 4.40D-01 E= -5072.88471422391 Delta-E= -0.000011265271 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88471422391 IErMin= 7 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-03-0.306D-03-0.141D-02 0.150D+00 0.209D+00 0.222D+00 Coeff-Com: 0.422D+00 Coeff: -0.869D-03-0.306D-03-0.141D-02 0.150D+00 0.209D+00 0.222D+00 Coeff: 0.422D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.75D-04 DE=-1.13D-05 OVMax= 5.98D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.10D-07 CP: 1.00D+00 1.08D+00 4.27D-01 8.10D-01 6.01D-01 CP: 5.65D-01 7.14D-01 E= -5072.88471556640 Delta-E= -0.000001342491 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88471556640 IErMin= 8 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 9.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.151D-01-0.905D-02-0.289D-02 0.303D-01 0.654D-01 Coeff-Com: 0.290D+00 0.640D+00 Coeff: 0.101D-02-0.151D-01-0.905D-02-0.289D-02 0.303D-01 0.654D-01 Coeff: 0.290D+00 0.640D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=2.12D-04 DE=-1.34D-06 OVMax= 4.23D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 1.08D+00 4.29D-01 8.39D-01 6.25D-01 CP: 6.40D-01 1.03D+00 1.22D+00 E= -5072.88471613400 Delta-E= -0.000000567594 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88471613400 IErMin= 9 ErrMin= 7.61D-06 ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-03-0.845D-02-0.466D-02-0.536D-01-0.563D-01-0.397D-01 Coeff-Com: 0.156D-01 0.362D+00 0.785D+00 Coeff: 0.863D-03-0.845D-02-0.466D-02-0.536D-01-0.563D-01-0.397D-01 Coeff: 0.156D-01 0.362D+00 0.785D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=2.19D-04 DE=-5.68D-07 OVMax= 4.33D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.08D+00 4.30D-01 8.55D-01 6.61D-01 CP: 7.29D-01 1.25D+00 1.76D+00 1.22D+00 E= -5072.88471647695 Delta-E= -0.000000342949 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88471647695 IErMin=10 ErrMin= 5.12D-06 ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 4.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-04 0.287D-02 0.207D-02-0.425D-01-0.659D-01-0.758D-01 Coeff-Com: -0.178D+00-0.127D+00 0.653D+00 0.831D+00 Coeff: 0.800D-04 0.287D-02 0.207D-02-0.425D-01-0.659D-01-0.758D-01 Coeff: -0.178D+00-0.127D+00 0.653D+00 0.831D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=2.47D-04 DE=-3.43D-07 OVMax= 4.91D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.08D+00 4.32D-01 8.72D-01 6.99D-01 CP: 8.18D-01 1.51D+00 2.29D+00 1.97D+00 8.91D-01 E= -5072.88471668587 Delta-E= -0.000000208925 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88471668587 IErMin=11 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.569D-02 0.348D-02-0.172D-01-0.357D-01-0.499D-01 Coeff-Com: -0.156D+00-0.236D+00 0.275D+00 0.696D+00 0.515D+00 Coeff: -0.249D-03 0.569D-02 0.348D-02-0.172D-01-0.357D-01-0.499D-01 Coeff: -0.156D+00-0.236D+00 0.275D+00 0.696D+00 0.515D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=1.15D-04 DE=-2.09D-07 OVMax= 2.31D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.08D+00 4.33D-01 8.81D-01 7.14D-01 CP: 8.56D-01 1.63D+00 2.56D+00 2.21D+00 1.37D+00 CP: 5.28D-01 E= -5072.88471673451 Delta-E= -0.000000048636 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88471673451 IErMin=12 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.362D-02 0.212D-02-0.338D-02-0.115D-01-0.199D-01 Coeff-Com: -0.747D-01-0.145D+00 0.559D-01 0.324D+00 0.385D+00 0.484D+00 Coeff: -0.204D-03 0.362D-02 0.212D-02-0.338D-02-0.115D-01-0.199D-01 Coeff: -0.747D-01-0.145D+00 0.559D-01 0.324D+00 0.385D+00 0.484D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=3.60D-05 DE=-4.86D-08 OVMax= 7.53D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 1.08D+00 4.33D-01 8.83D-01 7.19D-01 CP: 8.67D-01 1.66D+00 2.64D+00 2.33D+00 1.37D+00 CP: 8.13D-01 7.16D-01 E= -5072.88471674367 Delta-E= -0.000000009160 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88471674367 IErMin=13 ErrMin= 6.67D-07 ErrMax= 6.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-04 0.105D-02 0.579D-03 0.213D-02 0.140D-02-0.106D-02 Coeff-Com: -0.120D-01-0.430D-01-0.341D-01 0.497D-01 0.146D+00 0.350D+00 Coeff-Com: 0.540D+00 Coeff: -0.773D-04 0.105D-02 0.579D-03 0.213D-02 0.140D-02-0.106D-02 Coeff: -0.120D-01-0.430D-01-0.341D-01 0.497D-01 0.146D+00 0.350D+00 Coeff: 0.540D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=1.49D-05 DE=-9.16D-09 OVMax= 3.18D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.08D+00 4.33D-01 8.84D-01 7.21D-01 CP: 8.71D-01 1.67D+00 2.66D+00 2.36D+00 1.43D+00 CP: 8.27D-01 9.39D-01 8.94D-01 E= -5072.88471674508 Delta-E= -0.000000001408 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88471674508 IErMin=14 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 8.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-05-0.351D-03-0.235D-03 0.195D-02 0.364D-02 0.455D-02 Coeff-Com: 0.125D-01 0.138D-01-0.342D-01-0.555D-01-0.177D-01 0.747D-01 Coeff-Com: 0.320D+00 0.677D+00 Coeff: 0.820D-05-0.351D-03-0.235D-03 0.195D-02 0.364D-02 0.455D-02 Coeff: 0.125D-01 0.138D-01-0.342D-01-0.555D-01-0.177D-01 0.747D-01 Coeff: 0.320D+00 0.677D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=8.57D-06 DE=-1.41D-09 OVMax= 1.77D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.08D+00 4.33D-01 8.84D-01 7.21D-01 CP: 8.72D-01 1.67D+00 2.68D+00 2.37D+00 1.46D+00 CP: 8.80D-01 1.04D+00 1.19D+00 1.17D+00 E= -5072.88471674676 Delta-E= -0.000000001684 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88471674676 IErMin=15 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-04-0.506D-03-0.303D-03 0.502D-03 0.163D-02 0.288D-02 Coeff-Com: 0.105D-01 0.205D-01-0.844D-02-0.457D-01-0.545D-01-0.657D-01 Coeff-Com: 0.107D-01 0.365D+00 0.763D+00 Coeff: 0.272D-04-0.506D-03-0.303D-03 0.502D-03 0.163D-02 0.288D-02 Coeff: 0.105D-01 0.205D-01-0.844D-02-0.457D-01-0.545D-01-0.657D-01 Coeff: 0.107D-01 0.365D+00 0.763D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=8.11D-06 DE=-1.68D-09 OVMax= 1.41D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 9.73D-09 CP: 1.00D+00 1.08D+00 4.33D-01 8.84D-01 7.21D-01 CP: 8.73D-01 1.68D+00 2.68D+00 2.38D+00 1.47D+00 CP: 9.10D-01 1.13D+00 1.38D+00 1.60D+00 1.27D+00 E= -5072.88471674707 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -5072.88471674707 IErMin=16 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 5.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04-0.206D-03-0.109D-03-0.640D-03-0.701D-03-0.187D-03 Coeff-Com: 0.139D-02 0.852D-02 0.121D-01-0.559D-02-0.328D-01-0.924D-01 Coeff-Com: -0.168D+00-0.925D-01 0.609D+00 0.762D+00 Coeff: 0.173D-04-0.206D-03-0.109D-03-0.640D-03-0.701D-03-0.187D-03 Coeff: 0.139D-02 0.852D-02 0.121D-01-0.559D-02-0.328D-01-0.924D-01 Coeff: -0.168D+00-0.925D-01 0.609D+00 0.762D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=8.17D-06 DE=-3.13D-10 OVMax= 1.47D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.89D-09 CP: 1.00D+00 1.08D+00 4.33D-01 8.84D-01 7.22D-01 CP: 8.73D-01 1.68D+00 2.68D+00 2.39D+00 1.48D+00 CP: 9.35D-01 1.21D+00 1.60D+00 1.98D+00 1.93D+00 CP: 9.96D-01 E= -5072.88471674580 Delta-E= 0.000000001270 Rises=F Damp=F DIIS: error= 9.42D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -5072.88471674707 IErMin=17 ErrMin= 9.42D-08 ErrMax= 9.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-05 0.655D-04 0.528D-04-0.775D-03-0.133D-02-0.151D-02 Coeff-Com: -0.363D-02-0.239D-02 0.137D-01 0.160D-01-0.182D-02-0.444D-01 Coeff-Com: -0.138D+00-0.231D+00 0.150D+00 0.599D+00 0.647D+00 Coeff: 0.160D-05 0.655D-04 0.528D-04-0.775D-03-0.133D-02-0.151D-02 Coeff: -0.363D-02-0.239D-02 0.137D-01 0.160D-01-0.182D-02-0.444D-01 Coeff: -0.138D+00-0.231D+00 0.150D+00 0.599D+00 0.647D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=4.86D-06 DE= 1.27D-09 OVMax= 9.01D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.81D-09 CP: 1.00D+00 1.08D+00 4.33D-01 8.84D-01 7.22D-01 CP: 8.73D-01 1.68D+00 2.68D+00 2.39D+00 1.49D+00 CP: 9.51D-01 1.26D+00 1.71D+00 2.24D+00 2.26D+00 CP: 1.42D+00 7.86D-01 E= -5072.88471674606 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 3.01D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -5072.88471674707 IErMin=18 ErrMin= 3.01D-08 ErrMax= 3.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-05 0.833D-04 0.560D-04-0.320D-03-0.643D-03-0.872D-03 Coeff-Com: -0.249D-02-0.340D-02 0.554D-02 0.109D-01 0.631D-02-0.569D-02 Coeff-Com: -0.461D-01-0.119D+00-0.461D-01 0.189D+00 0.397D+00 0.615D+00 Coeff: -0.272D-05 0.833D-04 0.560D-04-0.320D-03-0.643D-03-0.872D-03 Coeff: -0.249D-02-0.340D-02 0.554D-02 0.109D-01 0.631D-02-0.569D-02 Coeff: -0.461D-01-0.119D+00-0.461D-01 0.189D+00 0.397D+00 0.615D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=1.41D-06 DE=-2.58D-10 OVMax= 2.73D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.29D-09 CP: 1.00D+00 1.08D+00 4.33D-01 8.84D-01 7.22D-01 CP: 8.73D-01 1.68D+00 2.68D+00 2.39D+00 1.49D+00 CP: 9.55D-01 1.27D+00 1.74D+00 2.30D+00 2.39D+00 CP: 1.50D+00 9.64D-01 8.01D-01 E= -5072.88471674619 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -5072.88471674707 IErMin=19 ErrMin= 1.82D-08 ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-05 0.420D-04 0.270D-04-0.769D-04-0.193D-03-0.308D-03 Coeff-Com: -0.100D-02-0.176D-02 0.131D-02 0.434D-02 0.429D-02 0.364D-02 Coeff-Com: -0.729D-02-0.389D-01-0.539D-01 0.227D-01 0.151D+00 0.399D+00 Coeff-Com: 0.517D+00 Coeff: -0.198D-05 0.420D-04 0.270D-04-0.769D-04-0.193D-03-0.308D-03 Coeff: -0.100D-02-0.176D-02 0.131D-02 0.434D-02 0.429D-02 0.364D-02 Coeff: -0.729D-02-0.389D-01-0.539D-01 0.227D-01 0.151D+00 0.399D+00 Coeff: 0.517D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.14D-09 MaxDP=3.01D-07 DE=-1.27D-10 OVMax= 6.19D-07 SCF Done: E(RB3LYP) = -5072.88471675 A.U. after 19 cycles NFock= 19 Conv=0.11D-08 -V/T= 2.0158 KE= 4.994066510619D+03 PE=-4.948932339570D+04 EE= 2.066937936737D+04 Leave Link 502 at Tue Apr 1 21:54:39 2025, MaxMem= 4026531840 cpu: 7990.9 elap: 445.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 21:54:39 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75070 LenP2D= 218356. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 21:54:39 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 21:54:39 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 21:55:57 2025, MaxMem= 4026531840 cpu: 1395.3 elap: 77.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89173852D+01 1.15200636D+00-1.31052041D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000691407 0.000545665 0.000645967 2 1 -0.000577102 -0.000287490 -0.001225653 3 6 -0.002108309 -0.001263644 -0.001822472 4 1 -0.000044327 0.000280692 -0.000010066 5 6 0.000226784 0.000155233 0.001640654 6 1 -0.000176298 -0.000232757 0.000094083 7 1 0.000248449 0.000025927 0.000249377 8 6 -0.000759528 0.000099299 -0.001403826 9 1 0.000021733 0.000150879 0.000037288 10 1 -0.000151701 0.000046955 0.000030260 11 16 0.000208421 0.001558238 -0.000391683 12 6 0.000012584 0.000112854 0.000167447 13 1 0.000059942 -0.000065258 -0.000005270 14 1 0.000070499 -0.000001923 0.000029587 15 1 -0.000018928 0.000028301 -0.000102863 16 6 0.002900478 -0.001640973 -0.002716392 17 8 -0.001319637 0.000518050 0.000931866 18 7 -0.000103129 0.000401314 0.000372014 19 1 -0.000147417 -0.000157111 -0.000125391 20 6 0.000046711 0.000938500 0.000078578 21 1 -0.000250892 -0.000081229 -0.000162344 22 6 0.000040391 -0.000085445 0.000462153 23 1 -0.000097373 0.000094971 0.000027303 24 1 -0.000006140 0.000035613 -0.000066460 25 16 0.000270822 -0.000221001 -0.000246470 26 6 0.000500935 -0.002674013 -0.001229417 27 8 -0.000494081 0.001145604 0.000110300 28 7 0.000806285 0.000245869 0.000456293 29 1 -0.000017031 -0.000084495 -0.000058216 30 6 0.000244759 0.000535516 -0.000397964 31 1 -0.000054355 -0.000138277 0.000263333 32 6 0.000081151 -0.000300491 -0.000116781 33 1 -0.000019072 0.000030692 0.000055221 34 1 -0.000145583 0.000039103 0.000055048 35 16 -0.000284747 -0.000084067 0.000263364 36 6 -0.000853870 -0.001295686 -0.000407397 37 8 0.000449896 0.000746776 0.000119679 38 7 0.000064664 0.000401640 0.000469298 39 1 -0.000062626 0.000107966 -0.000025141 40 6 -0.000074738 0.000149603 -0.000094391 41 1 0.000009090 0.000025963 0.000018991 42 6 0.000000748 0.000073364 0.000191810 43 1 -0.000062221 0.000012442 -0.000061829 44 1 0.000004829 -0.000004838 0.000068742 45 6 -0.000035128 0.000136720 0.000010316 46 7 0.000057467 -0.000095853 -0.000182367 47 1 0.000006461 0.000020488 -0.000080673 48 6 -0.000208009 0.000064694 0.000380194 49 1 -0.000017808 -0.000016657 -0.000042598 50 7 0.000030199 -0.000133263 -0.000320933 51 6 0.000043772 -0.000055935 -0.000163677 52 1 0.000020507 -0.000055393 0.000007798 53 6 0.000674835 -0.000645568 0.000219444 54 8 -0.000187744 0.000218467 -0.000163534 55 26 0.000297534 -0.000937042 0.000829484 56 6 -0.000084707 0.000539583 0.000248901 57 6 -0.000181089 0.000062741 -0.000103139 58 6 0.000030140 0.000124665 -0.000268207 59 6 0.000009977 0.000348725 -0.000029533 60 7 -0.000652198 0.000340961 -0.000424496 61 6 -0.000356279 -0.000758322 -0.000569418 62 6 0.000367848 -0.000031918 0.000473168 63 6 -0.001338882 0.001749816 -0.000365305 64 6 0.001655893 -0.000471796 0.000366719 65 6 0.000730296 -0.000717783 -0.000049971 66 6 -0.000330142 0.000158416 -0.000232858 67 6 0.000420660 -0.000838539 0.000683821 68 6 -0.000074124 0.000423882 -0.000192201 69 8 0.000261946 0.000345399 -0.000255529 70 8 0.001017576 -0.000709400 0.001228573 71 7 -0.000239802 0.000213058 0.000264893 72 6 0.000220803 -0.000204733 0.000126759 73 6 -0.000250777 -0.000218557 -0.000025262 74 6 0.000496292 0.000216225 0.000034289 75 6 -0.000428678 -0.000076872 -0.000274597 76 6 -0.000131626 0.000109516 -0.000105963 77 6 -0.000207013 0.000013330 0.000163379 78 6 -0.000084902 -0.000115584 0.000005903 79 7 0.000060521 -0.000268973 0.000346077 80 6 0.000307952 -0.000304546 0.000042316 81 6 0.000546612 -0.000049670 0.000493338 82 6 -0.000732747 0.000118652 -0.000216306 83 6 0.000074614 -0.000113916 0.000125232 84 6 -0.000562882 0.000064562 -0.000391300 85 6 0.000149487 -0.000035209 -0.000073538 86 6 -0.000037072 0.000041510 -0.000032290 87 7 0.000224175 0.000881641 0.000424359 88 6 0.000257103 -0.000531299 -0.000270751 89 6 -0.000106954 0.000165092 -0.000101503 90 6 -0.000047552 0.000137532 0.000174071 91 6 0.000186773 -0.000564254 -0.000344714 92 6 0.000060660 -0.000033348 -0.000018706 93 6 -0.000112111 0.000033614 -0.000386907 94 6 0.000067523 0.000067808 0.000555405 95 6 0.001060839 0.000064500 0.000172434 96 8 -0.000115900 -0.000081862 -0.000264416 97 8 -0.000483339 -0.000230340 0.000392574 98 1 -0.000015285 0.000012355 0.000025338 99 1 -0.000017054 -0.000001158 0.000020455 100 1 0.000016905 -0.000018587 0.000008631 101 1 0.000103966 -0.000057234 -0.000058915 102 1 -0.000181096 -0.000040644 0.000108785 103 1 0.000443722 0.000042792 0.000061684 104 1 0.000119224 0.000054729 0.000018310 105 1 0.000036767 -0.000134758 -0.000000607 106 1 -0.000042127 -0.000052328 0.000024393 107 1 -0.000732975 -0.000234296 0.000231217 108 1 -0.000099102 -0.000298096 -0.000020204 109 1 0.000201812 0.000315241 -0.000099244 110 1 0.000047463 -0.000120034 -0.000356749 111 1 -0.000086900 -0.000030883 -0.000020029 112 1 0.000008485 -0.000011392 -0.000039733 113 1 0.000022421 -0.000006931 -0.000006422 114 1 -0.000046669 -0.000001477 0.000040985 115 1 -0.000025184 0.000039349 0.000046169 116 1 0.000008121 0.000027602 -0.000004819 117 1 -0.000004845 0.000032749 -0.000005226 118 1 0.000052505 -0.000091421 -0.000140600 119 1 -0.000046162 0.000024665 0.000085268 120 1 0.000047946 -0.000061677 0.000040908 121 1 -0.000076472 0.000013628 -0.000017802 122 1 -0.000072337 0.000056573 0.000060656 123 1 -0.000043476 -0.000079763 0.000009709 124 1 0.000029956 -0.000027319 0.000013085 125 1 -0.000079330 0.000123869 0.000077436 126 1 0.000071544 0.000101130 -0.000084538 127 1 -0.000064296 -0.000186047 -0.000124524 128 1 0.000044441 0.000036307 -0.000012556 129 1 -0.000119530 -0.000091891 0.000076988 130 6 0.001205668 -0.000052108 0.001399678 131 8 -0.000682360 -0.000014361 -0.000401286 132 6 -0.000954652 0.000621363 -0.000690253 133 1 0.000444803 0.000339667 0.000186277 134 1 0.000346990 -0.000117361 -0.000375700 135 1 0.000096731 -0.000610942 0.000478042 136 7 -0.001773831 0.000292786 0.001285986 137 1 0.000405356 0.000841008 -0.000023516 138 1 0.000026822 0.000458601 0.000126397 139 6 0.000974600 -0.000119954 -0.000176153 140 8 -0.000442361 -0.000042274 0.000220851 141 6 -0.000246766 0.000010963 -0.000068802 142 1 0.000008877 0.000026851 0.000014295 143 1 0.000036355 -0.000012744 0.000039418 144 1 -0.000015425 0.000008594 -0.000041320 145 7 -0.000076920 0.000460883 0.000209809 146 1 0.000027622 0.000311964 -0.000090821 147 1 0.000056944 0.000222275 0.000153082 148 6 -0.000361360 -0.000823025 -0.000108984 149 8 0.000137475 0.000198106 -0.000073027 150 6 -0.000165009 0.000615511 -0.000127709 151 1 0.000436740 0.000037233 0.000099716 152 1 -0.000024941 -0.000124762 0.000100151 153 1 -0.000163962 -0.000083140 -0.000146236 154 7 -0.000311866 -0.000039495 -0.000006769 155 1 0.000157739 -0.000067445 0.000023248 156 1 -0.000108182 0.000073454 0.000048191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900478 RMS 0.000475055 Leave Link 716 at Tue Apr 1 21:55:57 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004884420 RMS 0.000617718 Search for a local minimum. Step number 75 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61772D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 74 75 DE= -3.16D-04 DEPred=-6.53D-04 R= 4.84D-01 Trust test= 4.84D-01 RLast= 4.07D-01 DXMaxT set to 1.07D+00 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 ITU= -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00092 0.00124 0.00192 0.00232 Eigenvalues --- 0.00259 0.00268 0.00272 0.00324 0.00346 Eigenvalues --- 0.00381 0.00395 0.00443 0.00470 0.00493 Eigenvalues --- 0.00541 0.00569 0.00583 0.00641 0.00650 Eigenvalues --- 0.00719 0.00754 0.00782 0.00796 0.00801 Eigenvalues --- 0.00864 0.00898 0.01002 0.01039 0.01080 Eigenvalues --- 0.01106 0.01199 0.01238 0.01293 0.01312 Eigenvalues --- 0.01360 0.01379 0.01403 0.01424 0.01437 Eigenvalues --- 0.01465 0.01478 0.01497 0.01542 0.01574 Eigenvalues --- 0.01584 0.01603 0.01623 0.01626 0.01642 Eigenvalues --- 0.01696 0.01708 0.01764 0.01838 0.01865 Eigenvalues --- 0.01883 0.01919 0.01938 0.01955 0.01967 Eigenvalues --- 0.01981 0.02004 0.02022 0.02046 0.02065 Eigenvalues --- 0.02073 0.02113 0.02132 0.02142 0.02155 Eigenvalues --- 0.02160 0.02196 0.02226 0.02233 0.02263 Eigenvalues --- 0.02269 0.02329 0.02339 0.02494 0.02549 Eigenvalues --- 0.02657 0.02696 0.02813 0.02868 0.02957 Eigenvalues --- 0.03062 0.03093 0.03267 0.03412 0.03566 Eigenvalues --- 0.03622 0.03711 0.03740 0.03798 0.03857 Eigenvalues --- 0.04028 0.04156 0.04225 0.04343 0.04404 Eigenvalues --- 0.04588 0.04668 0.04738 0.04777 0.04829 Eigenvalues --- 0.04898 0.04985 0.05026 0.05037 0.05059 Eigenvalues --- 0.05172 0.05202 0.05298 0.05351 0.05355 Eigenvalues --- 0.05420 0.05465 0.05518 0.05665 0.05673 Eigenvalues --- 0.05674 0.05689 0.05729 0.05792 0.05843 Eigenvalues --- 0.05972 0.06050 0.06127 0.06282 0.06498 Eigenvalues --- 0.06571 0.06755 0.06806 0.06917 0.06923 Eigenvalues --- 0.06984 0.07013 0.07055 0.07074 0.07085 Eigenvalues --- 0.07098 0.07162 0.07174 0.07181 0.07236 Eigenvalues --- 0.07257 0.07354 0.07458 0.07494 0.07523 Eigenvalues --- 0.07606 0.07759 0.08066 0.08222 0.08327 Eigenvalues --- 0.08993 0.09094 0.09223 0.09412 0.09668 Eigenvalues --- 0.09779 0.09834 0.09973 0.10035 0.10385 Eigenvalues --- 0.10448 0.10964 0.11238 0.11654 0.11688 Eigenvalues --- 0.11881 0.12226 0.12821 0.13036 0.13249 Eigenvalues --- 0.13306 0.13496 0.13636 0.13711 0.13945 Eigenvalues --- 0.14162 0.14345 0.14360 0.14526 0.15253 Eigenvalues --- 0.15369 0.15521 0.15648 0.15802 0.15853 Eigenvalues --- 0.15875 0.15894 0.15913 0.15969 0.15974 Eigenvalues --- 0.15979 0.15989 0.15992 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16013 0.16020 0.16028 0.16038 0.16052 Eigenvalues --- 0.16066 0.16078 0.16093 0.16124 0.16161 Eigenvalues --- 0.16223 0.16261 0.16295 0.16394 0.16453 Eigenvalues --- 0.16853 0.16855 0.17182 0.17606 0.17872 Eigenvalues --- 0.17956 0.18256 0.18384 0.18748 0.18938 Eigenvalues --- 0.19019 0.19345 0.19485 0.19616 0.20014 Eigenvalues --- 0.20165 0.20423 0.20586 0.20853 0.21204 Eigenvalues --- 0.21525 0.21890 0.22442 0.22596 0.22683 Eigenvalues --- 0.22887 0.22947 0.23048 0.23081 0.23251 Eigenvalues --- 0.23496 0.23572 0.23583 0.23661 0.23719 Eigenvalues --- 0.23799 0.23902 0.24006 0.24212 0.24289 Eigenvalues --- 0.24333 0.24441 0.24606 0.24721 0.24732 Eigenvalues --- 0.24832 0.24865 0.24869 0.24902 0.24915 Eigenvalues --- 0.24948 0.24972 0.24983 0.24986 0.24990 Eigenvalues --- 0.25005 0.25025 0.25055 0.25166 0.25332 Eigenvalues --- 0.25412 0.25644 0.25916 0.26070 0.26339 Eigenvalues --- 0.26529 0.27171 0.27289 0.27406 0.27643 Eigenvalues --- 0.27941 0.28100 0.28319 0.28468 0.28500 Eigenvalues --- 0.28650 0.28701 0.28738 0.28998 0.29662 Eigenvalues --- 0.29837 0.30347 0.30443 0.30581 0.30778 Eigenvalues --- 0.31352 0.31591 0.31773 0.31813 0.32037 Eigenvalues --- 0.32402 0.32453 0.32473 0.32518 0.32752 Eigenvalues --- 0.32819 0.33126 0.33546 0.33764 0.33800 Eigenvalues --- 0.33867 0.33887 0.33894 0.33929 0.33939 Eigenvalues --- 0.33953 0.33961 0.33976 0.33989 0.33989 Eigenvalues --- 0.34002 0.34050 0.34075 0.34132 0.34159 Eigenvalues --- 0.34173 0.34179 0.34210 0.34224 0.34237 Eigenvalues --- 0.34248 0.34269 0.34280 0.34309 0.34330 Eigenvalues --- 0.34337 0.34349 0.34353 0.34364 0.34371 Eigenvalues --- 0.34379 0.34387 0.34411 0.34422 0.34429 Eigenvalues --- 0.34434 0.34447 0.34456 0.34463 0.34479 Eigenvalues --- 0.34497 0.34523 0.34537 0.34548 0.34574 Eigenvalues --- 0.34608 0.34624 0.34673 0.34696 0.34736 Eigenvalues --- 0.34745 0.34843 0.34902 0.34958 0.35054 Eigenvalues --- 0.35301 0.35552 0.35588 0.35632 0.35813 Eigenvalues --- 0.35988 0.36144 0.36310 0.36385 0.37013 Eigenvalues --- 0.37410 0.37616 0.37996 0.38504 0.38830 Eigenvalues --- 0.39397 0.39686 0.40853 0.41210 0.41752 Eigenvalues --- 0.41869 0.42236 0.43323 0.43890 0.44241 Eigenvalues --- 0.44455 0.44703 0.45212 0.45221 0.45380 Eigenvalues --- 0.45457 0.45805 0.45944 0.45998 0.46074 Eigenvalues --- 0.46193 0.46617 0.47193 0.47746 0.48400 Eigenvalues --- 0.48519 0.48677 0.48901 0.49048 0.49286 Eigenvalues --- 0.49799 0.50414 0.51295 0.51388 0.52102 Eigenvalues --- 0.52146 0.52626 0.52840 0.53520 0.54254 Eigenvalues --- 0.55437 0.55992 0.58552 0.64926 0.65661 Eigenvalues --- 0.75552 0.78120 0.79593 0.82683 0.84868 Eigenvalues --- 0.87999 0.88337 0.89946 0.91230 0.91251 Eigenvalues --- 0.91902 0.92477 0.93230 1.49239 2.92115 Eigenvalues --- 5.01807 27.49722 RFO step: Lambda=-4.87546517D-04 EMin= 6.56366697D-04 Quartic linear search produced a step of -0.31352. Iteration 1 RMS(Cart)= 0.01801164 RMS(Int)= 0.00014731 Iteration 2 RMS(Cart)= 0.00022155 RMS(Int)= 0.00001459 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001459 ITry= 1 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95368 0.00051 0.00111 0.00029 0.00140 1.95508 R2 2.74604 0.00000 -0.00013 0.00100 0.00087 2.74692 R3 2.58565 0.00028 0.00049 -0.00032 0.00017 2.58582 R4 2.06242 0.00017 0.00013 -0.00021 -0.00009 2.06233 R5 2.92244 -0.00050 0.00021 0.00129 0.00150 2.92394 R6 2.93192 -0.00011 -0.00017 -0.00098 -0.00115 2.93077 R7 2.07021 0.00002 0.00019 0.00023 0.00042 2.07062 R8 2.07228 -0.00023 -0.00021 0.00004 -0.00017 2.07211 R9 2.89214 0.00101 0.00029 0.00004 0.00032 2.89247 R10 2.06338 -0.00006 0.00004 -0.00037 -0.00033 2.06305 R11 2.05878 -0.00012 0.00033 0.00038 0.00071 2.05949 R12 3.48252 0.00057 0.00049 -0.00021 0.00028 3.48281 R13 3.45109 -0.00007 -0.00006 -0.00038 -0.00044 3.45065 R14 4.80679 0.00099 -0.00510 0.00549 0.00039 4.80717 R15 2.06572 -0.00004 -0.00005 0.00011 0.00006 2.06578 R16 2.06411 0.00001 -0.00002 -0.00016 -0.00018 2.06393 R17 2.06569 0.00008 0.00003 0.00011 0.00014 2.06583 R18 2.32451 0.00133 0.00025 0.00067 0.00092 2.32543 R19 2.58047 -0.00237 -0.00111 -0.00170 -0.00281 2.57766 R20 1.91897 0.00016 0.00027 0.00027 0.00054 1.91951 R21 2.76332 -0.00001 0.00022 -0.00040 -0.00018 2.76314 R22 2.59777 -0.00016 -0.00016 0.00012 -0.00004 2.59773 R23 2.06838 0.00015 0.00017 0.00009 0.00026 2.06863 R24 2.91835 -0.00007 0.00022 -0.00076 -0.00054 2.91781 R25 2.90644 -0.00055 -0.00028 0.00037 0.00009 2.90653 R26 2.06950 -0.00011 -0.00011 -0.00014 -0.00026 2.06924 R27 2.06760 -0.00006 -0.00003 -0.00006 -0.00010 2.06750 R28 3.46044 -0.00035 0.00006 0.00050 0.00056 3.46100 R29 3.59317 0.00038 0.00223 -0.00101 0.00122 3.59438 R30 2.33304 -0.00030 -0.00038 0.00012 -0.00026 2.33278 R31 2.54740 0.00021 0.00071 -0.00024 0.00047 2.54787 R32 1.91356 0.00003 0.00061 -0.00054 0.00007 1.91363 R33 2.74715 -0.00030 0.00093 -0.00137 -0.00044 2.74670 R34 2.58639 -0.00020 0.00096 -0.00114 -0.00018 2.58621 R35 2.07032 0.00017 0.00019 0.00016 0.00034 2.07067 R36 2.90617 0.00048 0.00038 0.00037 0.00075 2.90692 R37 2.91174 -0.00016 -0.00084 0.00115 0.00031 2.91205 R38 2.06781 -0.00006 -0.00013 -0.00003 -0.00016 2.06765 R39 2.06628 -0.00004 -0.00002 0.00005 0.00002 2.06630 R40 3.47861 0.00042 0.00040 -0.00010 0.00030 3.47891 R41 3.57156 0.00008 0.00080 -0.00168 -0.00088 3.57068 R42 2.33597 0.00015 -0.00007 0.00005 -0.00001 2.33595 R43 2.56286 -0.00029 0.00002 -0.00008 -0.00007 2.56280 R44 1.93240 0.00011 -0.00006 0.00018 0.00012 1.93251 R45 2.75710 0.00022 0.00033 0.00015 0.00048 2.75758 R46 2.06778 -0.00000 0.00004 -0.00008 -0.00004 2.06774 R47 2.91323 0.00017 -0.00021 0.00008 -0.00012 2.91311 R48 2.92033 -0.00021 0.00016 -0.00018 -0.00001 2.92031 R49 2.06218 0.00007 0.00004 0.00010 0.00015 2.06232 R50 2.07579 -0.00002 0.00001 0.00004 0.00004 2.07583 R51 2.82779 -0.00001 -0.00001 0.00008 0.00008 2.82787 R52 2.62378 -0.00004 -0.00001 0.00019 0.00018 2.62395 R53 2.59470 0.00019 -0.00004 -0.00006 -0.00010 2.59460 R54 1.90672 -0.00002 -0.00001 -0.00003 -0.00003 1.90669 R55 2.57162 -0.00016 0.00012 0.00014 0.00026 2.57188 R56 2.03999 0.00001 0.00001 0.00002 0.00003 2.04002 R57 2.49438 -0.00016 -0.00002 -0.00008 -0.00010 2.49427 R58 2.60658 0.00011 -0.00009 -0.00017 -0.00025 2.60633 R59 3.85082 -0.00014 0.00066 -0.00235 -0.00169 3.84914 R60 2.03887 -0.00006 -0.00001 -0.00009 -0.00010 2.03878 R61 2.33193 0.00022 -0.00015 0.00056 0.00041 2.33234 R62 2.56909 -0.00008 0.00040 -0.00130 -0.00091 2.56818 R63 3.83143 0.00032 -0.00062 -0.00029 -0.00091 3.83052 R64 3.86150 -0.00017 0.00048 -0.00026 0.00022 3.86172 R65 3.84327 -0.00032 0.00096 -0.00156 -0.00061 3.84266 R66 3.80955 0.00043 -0.00029 0.00016 -0.00013 3.80942 R67 2.63851 -0.00035 0.00034 0.00034 0.00068 2.63919 R68 2.63409 -0.00082 -0.00050 0.00016 -0.00034 2.63376 R69 2.06118 0.00013 0.00003 -0.00016 -0.00014 2.06104 R70 2.62016 0.00028 -0.00032 0.00040 0.00008 2.62024 R71 2.64609 0.00049 0.00032 -0.00037 -0.00005 2.64605 R72 2.04924 0.00007 0.00008 0.00023 0.00031 2.04955 R73 2.64164 0.00031 -0.00003 -0.00028 -0.00032 2.64132 R74 2.63473 0.00081 0.00027 0.00028 0.00055 2.63528 R75 2.05075 0.00012 -0.00008 0.00045 0.00037 2.05112 R76 2.64393 -0.00025 -0.00018 -0.00027 -0.00045 2.64347 R77 2.62357 0.00013 0.00022 0.00037 0.00060 2.62416 R78 2.05003 0.00000 0.00001 0.00003 0.00004 2.05008 R79 2.58824 0.00068 -0.00033 0.00062 0.00029 2.58854 R80 2.59991 -0.00037 0.00010 -0.00021 -0.00011 2.59980 R81 2.77188 -0.00153 -0.00098 -0.00029 -0.00126 2.77061 R82 2.58422 0.00094 0.00040 0.00046 0.00086 2.58508 R83 2.84496 0.00087 -0.00012 -0.00014 -0.00026 2.84471 R84 2.76414 0.00049 -0.00025 -0.00175 -0.00200 2.76214 R85 2.83746 0.00025 0.00013 -0.00008 0.00005 2.83751 R86 2.07058 0.00049 0.00011 0.00024 0.00035 2.07093 R87 2.07213 -0.00012 -0.00026 0.00062 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0.00011 0.00119 0.00882 D356 -3.11888 -0.00049 -0.00148 -0.00188 -0.00336 -3.12224 D357 -0.04181 -0.00030 -0.00364 0.00552 0.00188 -0.03993 D358 -0.00682 -0.00023 -0.00124 0.00042 -0.00083 -0.00764 D359 3.07026 -0.00003 -0.00340 0.00782 0.00441 3.07467 D360 0.01087 0.00016 0.00179 -0.00033 0.00147 0.01234 D361 3.13220 0.00014 0.00159 -0.00016 0.00144 3.13364 D362 -3.06109 -0.00001 0.00413 -0.00820 -0.00408 -3.06516 D363 0.06025 -0.00003 0.00392 -0.00803 -0.00411 0.05614 D364 -1.02827 -0.00001 -0.01055 0.04060 0.03005 -0.99822 D365 1.04577 0.00008 -0.01013 0.04187 0.03173 1.07750 D366 -3.12445 0.00024 -0.01040 0.04419 0.03379 -3.09066 D367 2.03274 0.00022 -0.01326 0.04978 0.03653 2.06926 D368 -2.17640 0.00030 -0.01284 0.05105 0.03821 -2.13819 D369 -0.06344 0.00046 -0.01310 0.05337 0.04027 -0.02317 D370 3.09656 -0.00038 -0.00255 -0.00023 -0.00278 3.09378 D371 -0.01198 -0.00005 -0.00186 0.00015 -0.00172 -0.01370 D372 -0.02627 -0.00037 -0.00237 -0.00036 -0.00273 -0.02899 D373 -3.13480 -0.00004 -0.00168 0.00002 -0.00167 -3.13647 D374 -1.12047 -0.00051 -0.00304 0.00059 -0.00246 -1.12294 D375 1.03404 -0.00026 -0.00250 -0.00016 -0.00267 1.03137 D376 3.13367 -0.00036 -0.00221 -0.00047 -0.00269 3.13098 D377 1.99768 -0.00053 -0.00327 0.00077 -0.00251 1.99517 D378 -2.13100 -0.00028 -0.00273 0.00002 -0.00272 -2.13371 D379 -0.03136 -0.00037 -0.00244 -0.00029 -0.00274 -0.03410 D380 1.15752 0.00029 0.00121 -0.00052 0.00069 1.15821 D381 -3.04107 0.00026 0.00126 -0.00119 0.00006 -3.04101 D382 -0.95949 0.00026 0.00108 -0.00090 0.00018 -0.95931 D383 -1.06514 -0.00018 0.00044 0.00014 0.00057 -1.06457 D384 1.01945 -0.00021 0.00049 -0.00054 -0.00006 1.01940 D385 3.10103 -0.00021 0.00031 -0.00025 0.00007 3.10110 D386 3.10110 -0.00004 0.00011 0.00088 0.00099 3.10210 D387 -1.09749 -0.00007 0.00016 0.00020 0.00037 -1.09712 D388 0.98410 -0.00008 -0.00001 0.00050 0.00049 0.98458 D389 0.04246 0.00003 0.00136 -0.00092 0.00044 0.04289 D390 -3.08426 0.00003 0.00162 0.00045 0.00206 -3.08219 D391 3.13193 -0.00013 -0.00024 0.00007 -0.00017 3.13175 D392 0.00521 -0.00012 0.00002 0.00144 0.00146 0.00667 D393 -0.10006 0.00026 -0.00066 -0.00375 -0.00442 -0.10448 D394 3.07525 -0.00025 -0.00128 -0.00212 -0.00341 3.07184 D395 3.09456 0.00043 0.00092 -0.00476 -0.00384 3.09072 D396 -0.01331 -0.00008 0.00030 -0.00313 -0.00283 -0.01615 D397 -3.12170 0.00030 -0.00009 0.00221 0.00213 -3.11958 D398 0.03015 0.00005 -0.00069 0.00002 -0.00066 0.02948 D399 0.00519 0.00029 -0.00035 0.00087 0.00052 0.00571 D400 -3.12614 0.00005 -0.00095 -0.00132 -0.00227 -3.12841 D401 -0.01257 -0.00032 0.00050 -0.00263 -0.00213 -0.01470 D402 3.13745 -0.00056 0.00029 -0.00766 -0.00736 3.13008 D403 3.11819 -0.00006 0.00113 -0.00032 0.00081 3.11901 D404 -0.01498 -0.00030 0.00092 -0.00534 -0.00441 -0.01939 D405 -1.00496 0.00016 0.00087 0.00029 0.00116 -1.00380 D406 1.08925 0.00016 0.00090 0.00018 0.00108 1.09033 D407 -3.10569 0.00016 0.00104 -0.00002 0.00102 -3.10466 D408 2.14921 -0.00014 0.00013 -0.00240 -0.00227 2.14694 D409 -2.03976 -0.00014 0.00016 -0.00251 -0.00234 -2.04211 D410 0.04848 -0.00014 0.00030 -0.00271 -0.00240 0.04608 D411 -3.09156 -0.00024 -0.00113 0.00535 0.00421 -3.08734 D412 0.01670 0.00026 -0.00052 0.00370 0.00318 0.01989 D413 0.04198 -0.00002 -0.00092 0.01011 0.00920 0.05118 D414 -3.13295 0.00049 -0.00031 0.00847 0.00817 -3.12477 D415 1.88377 0.00050 0.00677 0.00053 0.00729 1.89106 D416 -2.32936 0.00053 0.00593 0.00190 0.00783 -2.32154 D417 -0.28325 0.00026 0.00574 0.00102 0.00676 -0.27648 D418 -1.24786 0.00021 0.00651 -0.00539 0.00112 -1.24674 D419 0.82219 0.00024 0.00567 -0.00402 0.00165 0.82384 D420 2.86831 -0.00002 0.00549 -0.00490 0.00059 2.86889 D421 1.86267 0.00043 0.01108 -0.02849 -0.01741 1.84526 D422 -2.31225 0.00003 0.01272 -0.03522 -0.02251 -2.33475 D423 -0.28080 0.00028 0.01314 -0.03316 -0.02002 -0.30082 D424 -0.25266 0.00018 0.01188 -0.03086 -0.01898 -0.27163 D425 1.85561 -0.00022 0.01352 -0.03759 -0.02407 1.83154 D426 -2.39612 0.00003 0.01394 -0.03553 -0.02159 -2.41771 D427 -2.27325 0.00044 0.01222 -0.03013 -0.01791 -2.29116 D428 -0.16498 0.00003 0.01386 -0.03686 -0.02300 -0.18798 D429 1.86647 0.00028 0.01428 -0.03480 -0.02052 1.84595 D430 -3.11677 0.00014 -0.01059 0.05317 0.04258 -3.07419 D431 0.02763 0.00014 -0.01317 0.05863 0.04546 0.07309 D432 1.03096 0.00013 -0.01257 0.05740 0.04482 1.07579 D433 -2.10782 0.00013 -0.01515 0.06286 0.04771 -2.06011 D434 -0.94369 0.00013 -0.01255 0.05785 0.04530 -0.89839 D435 2.20071 0.00013 -0.01513 0.06332 0.04818 2.24890 D436 -3.06045 0.00007 0.02213 -0.04890 -0.02677 -3.08723 D437 -0.98196 0.00034 0.02500 -0.04600 -0.02100 -1.00296 D438 1.09788 0.00044 0.02457 -0.04836 -0.02379 1.07409 D439 0.08680 -0.00040 0.01716 -0.04785 -0.03069 0.05612 D440 2.16530 -0.00012 0.02003 -0.04494 -0.02491 2.14039 D441 -2.03805 -0.00002 0.01959 -0.04730 -0.02771 -2.06575 D442 -2.33438 -0.00015 -0.00425 0.00256 -0.00169 -2.33607 D443 -0.20547 -0.00018 -0.00366 0.00246 -0.00120 -0.20668 D444 1.90928 -0.00017 -0.00395 0.00305 -0.00090 1.90838 D445 0.78730 0.00013 -0.00088 -0.00185 -0.00273 0.78457 D446 2.91621 0.00010 -0.00030 -0.00195 -0.00225 2.91396 D447 -1.25222 0.00011 -0.00058 -0.00136 -0.00194 -1.25416 D448 -1.17950 -0.00023 0.00842 -0.00135 0.00708 -1.17243 D449 0.91591 -0.00016 0.00659 -0.00252 0.00408 0.91999 D450 3.01282 -0.00004 0.00926 -0.00360 0.00565 3.01848 D451 1.94568 -0.00017 0.00198 -0.00745 -0.00547 1.94021 D452 -2.24210 -0.00010 0.00016 -0.00862 -0.00846 -2.25056 D453 -0.14518 0.00002 0.00282 -0.00971 -0.00689 -0.15207 Item Value Threshold Converged? Maximum Force 0.004884 0.002500 NO RMS Force 0.000618 0.001667 YES Maximum Displacement 0.112538 0.010000 NO RMS Displacement 0.017993 0.006667 NO Predicted change in Energy=-3.378072D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 21:55:58 2025, MaxMem= 4026531840 cpu: 7.7 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.695555 -1.668871 2.824240 2 1 0 16.335466 -2.201781 2.210335 3 6 0 14.931548 -0.625039 2.161158 4 1 0 14.440340 -0.020180 2.925282 5 6 0 15.824995 0.225434 1.227066 6 1 0 16.163189 -0.435010 0.420805 7 1 0 15.199887 0.997593 0.763006 8 6 0 17.111457 0.810040 1.815344 9 1 0 17.545808 0.111349 2.532992 10 1 0 17.833459 0.949530 1.010985 11 16 0 17.042786 2.411009 2.725791 12 6 0 16.205988 3.471472 1.497182 13 1 0 15.155603 3.187100 1.393118 14 1 0 16.270868 4.495054 1.872597 15 1 0 16.712645 3.416256 0.530064 16 6 0 13.811601 -1.191326 1.249943 17 8 0 12.696070 -0.676350 1.181507 18 7 0 21.432760 10.768200 0.048186 19 1 0 21.221306 10.705344 -0.943331 20 6 0 21.179621 9.531673 0.786378 21 1 0 20.188430 9.554996 1.250385 22 6 0 21.284773 8.330663 -0.178285 23 1 0 22.296484 8.282715 -0.594408 24 1 0 21.103414 7.401318 0.369824 25 16 0 20.126444 8.382604 -1.595996 26 6 0 22.171095 9.303085 1.939803 27 8 0 21.784821 8.720729 2.957416 28 7 0 21.386928 9.420402 6.185550 29 1 0 20.417159 9.417210 5.894018 30 6 0 21.822817 8.341411 7.056424 31 1 0 22.071003 8.737565 8.047451 32 6 0 20.736740 7.258007 7.170285 33 1 0 20.565290 6.792224 6.195185 34 1 0 21.087411 6.488359 7.863309 35 16 0 19.130356 7.953566 7.740247 36 6 0 23.125269 7.683994 6.560357 37 8 0 23.976713 7.287438 7.363981 38 7 0 23.231275 7.515098 5.218923 39 1 0 22.593656 8.001934 4.584706 40 6 0 24.451395 6.964793 4.637655 41 1 0 24.833422 6.230314 5.353109 42 6 0 24.203177 6.299451 3.269413 43 1 0 23.880595 7.064176 2.560788 44 1 0 25.172632 5.939557 2.898884 45 6 0 23.199568 5.189447 3.269356 46 7 0 23.511837 3.864840 3.544928 47 1 0 24.423486 3.498537 3.774599 48 6 0 22.375271 3.124757 3.431970 49 1 0 22.327664 2.057236 3.585325 50 7 0 21.355180 3.896832 3.107184 51 6 0 21.852540 5.179078 3.003750 52 1 0 21.212329 6.012425 2.759551 53 6 0 25.465272 8.126181 4.530981 54 8 0 25.638539 8.780956 3.499213 55 26 0 19.442643 3.245852 2.847783 56 6 0 20.388498 0.031103 3.597257 57 6 0 20.006516 2.621138 -0.461286 58 6 0 18.529989 6.471150 2.087585 59 6 0 18.864048 3.846742 6.145042 60 7 0 20.093853 1.650157 1.780775 61 6 0 20.333309 0.384708 2.247290 62 6 0 20.518782 -0.561409 1.142734 63 6 0 20.454691 0.183023 -0.003147 64 6 0 20.191771 1.559759 0.411489 65 6 0 20.560624 -0.308873 -1.417874 66 6 0 20.586177 -2.057786 1.292415 67 6 0 19.196548 -2.687632 1.554574 68 6 0 18.248612 -2.794744 0.332749 69 8 0 18.733950 -2.903309 -0.811600 70 8 0 16.999467 -2.812278 0.631400 71 7 0 19.300482 4.352323 1.135611 72 6 0 19.605382 3.920984 -0.129426 73 6 0 19.422373 4.983240 -1.092696 74 6 0 18.987752 6.083063 -0.378764 75 6 0 18.925284 5.664993 1.016375 76 6 0 19.670680 4.860125 -2.569595 77 6 0 18.633243 7.446769 -0.880159 78 6 0 17.553510 7.477806 -1.971080 79 7 0 18.764158 4.840184 3.912053 80 6 0 18.465517 6.090510 3.427609 81 6 0 18.104756 6.985824 4.507057 82 6 0 18.181784 6.243535 5.665703 83 6 0 18.607779 4.904995 5.266830 84 6 0 17.804319 8.445577 4.318303 85 6 0 17.926199 6.653237 7.084923 86 6 0 16.512676 7.188734 7.358996 87 7 0 19.601681 2.155309 4.535713 88 6 0 19.337294 2.585276 5.808764 89 6 0 19.642452 1.539493 6.778895 90 6 0 20.105773 0.464522 6.071376 91 6 0 20.056709 0.868034 4.661177 92 6 0 19.452165 1.674316 8.260711 93 6 0 20.572541 -0.868125 6.584732 94 6 0 19.620770 -2.059898 6.302602 95 6 0 20.106461 -3.039341 5.170693 96 8 0 19.298700 -3.955333 4.895458 97 8 0 21.245314 -2.810725 4.666947 98 1 0 20.013544 2.524380 8.674815 99 1 0 18.396102 1.830717 8.521858 100 1 0 19.785417 0.772340 8.782581 101 1 0 18.654014 8.959372 3.845540 102 1 0 16.935132 8.605140 3.664702 103 1 0 17.604574 8.948012 5.267357 104 1 0 20.465527 4.136972 -2.780234 105 1 0 18.777261 4.517763 -3.112178 106 1 0 19.975941 5.818133 -3.002461 107 1 0 20.115184 -1.307562 -1.489825 108 1 0 20.026233 0.346306 -2.116402 109 1 0 21.606863 -0.360025 -1.757378 110 1 0 19.494211 -2.662738 7.212187 111 1 0 18.615471 -1.710504 6.039514 112 1 0 16.291466 8.084907 6.772677 113 1 0 15.782459 6.418709 7.087580 114 1 0 16.382761 7.430059 8.420951 115 1 0 17.864243 6.932281 -2.866226 116 1 0 16.646012 7.000285 -1.586103 117 1 0 17.309591 8.507506 -2.259503 118 1 0 19.350253 -3.699073 1.953462 119 1 0 18.693144 -2.150497 2.363680 120 1 0 21.522867 -1.141537 6.107419 121 1 0 20.758637 -0.773414 7.662904 122 1 0 20.997012 -2.502563 0.380201 123 1 0 21.232566 -2.330680 2.135094 124 1 0 18.694565 4.020293 7.202427 125 1 0 18.252076 7.497363 1.869044 126 1 0 20.152006 2.409294 -1.514972 127 1 0 20.698826 -0.984198 3.847043 128 1 0 18.076397 5.790249 7.735942 129 1 0 18.285860 8.066699 -0.050484 130 6 0 15.232334 -2.254007 3.971170 131 8 0 14.305641 -1.787106 4.637507 132 6 0 15.956710 -3.534384 4.365050 133 1 0 15.471841 -3.941329 5.255667 134 1 0 15.893466 -4.265575 3.549589 135 1 0 17.027758 -3.395507 4.569548 136 7 0 14.188936 -2.258301 0.488507 137 1 0 15.172851 -2.539937 0.383548 138 1 0 13.529202 -2.548077 -0.219751 139 6 0 21.224362 11.989378 0.643992 140 8 0 21.090062 12.121445 1.853422 141 6 0 21.199678 13.181382 -0.303747 142 1 0 21.815889 13.980117 0.117994 143 1 0 21.553207 12.944011 -1.311924 144 1 0 20.173062 13.558908 -0.370848 145 7 0 23.451273 9.657106 1.708170 146 1 0 24.189864 9.428343 2.378641 147 1 0 23.679653 10.181558 0.876632 148 6 0 22.138535 10.555257 6.043593 149 8 0 23.277173 10.632173 6.501501 150 6 0 21.479127 11.673724 5.256535 151 1 0 21.352520 11.398467 4.203969 152 1 0 20.486329 11.907078 5.661008 153 1 0 22.110984 12.561369 5.316049 154 7 0 26.126537 8.378444 5.691171 155 1 0 25.703544 8.010753 6.544472 156 1 0 26.570423 9.287009 5.753446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0338176 0.0148248 0.0132887 Leave Link 202 at Tue Apr 1 21:55:58 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18746.8130917023 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 21:55:58 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75042 LenP2D= 218240. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1318 1309 1316 1317 1318 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 21:56:01 2025, MaxMem= 4026531840 cpu: 61.3 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 21:56:01 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000510 -0.012618 0.005684 Rot= 1.000000 0.000060 -0.000056 -0.000132 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98176954150 Leave Link 401 at Tue Apr 1 21:56:12 2025, MaxMem= 4026531840 cpu: 188.9 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.87944065219 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.87944065219 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-03 BMatP= 3.10D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.797 Goal= None Shift= 0.000 GapD= 0.797 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.82D-05 MaxDP=8.65D-03 OVMax= 1.10D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.82D-05 CP: 1.00D+00 E= -5072.88484044852 Delta-E= -0.005399796330 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88484044852 IErMin= 2 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-05 BMatP= 3.10D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.456D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.454D-01 0.105D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.82D-03 DE=-5.40D-03 OVMax= 4.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 1.04D+00 E= -5072.88478161966 Delta-E= 0.000058828857 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88484044852 IErMin= 2 ErrMin= 3.51D-04 ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 7.95D-05 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: -0.470D-01 0.671D+00 0.376D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.140D-01 0.642D+00 0.372D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.23D-03 DE= 5.88D-05 OVMax= 4.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.77D-06 CP: 1.00D+00 1.06D+00 3.68D-01 E= -5072.88492112633 Delta-E= -0.000139506672 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88492112633 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 7.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.264D-01 0.329D+00 0.283D+00 0.414D+00 Coeff-En: 0.000D+00 0.000D+00 0.151D+00 0.849D+00 Coeff: -0.264D-01 0.329D+00 0.283D+00 0.415D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=1.21D-03 DE=-1.40D-04 OVMax= 2.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.07D+00 4.81D-01 4.19D-01 E= -5072.88493254552 Delta-E= -0.000011419186 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88493254552 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 3.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.131D-01 0.146D+00 0.178D+00 0.403D+00 0.287D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.383D+00 0.617D+00 Coeff: -0.131D-01 0.146D+00 0.178D+00 0.402D+00 0.287D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=7.19D-04 DE=-1.14D-05 OVMax= 1.22D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.07D+00 4.87D-01 5.20D-01 3.73D-01 E= -5072.88494547575 Delta-E= -0.000012930232 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88494547575 IErMin= 6 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 2.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.533D-01 0.863D-01 0.234D+00 0.222D+00 0.409D+00 Coeff: -0.536D-02 0.533D-01 0.863D-01 0.234D+00 0.222D+00 0.409D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.85D-04 DE=-1.29D-05 OVMax= 6.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.49D-07 CP: 1.00D+00 1.07D+00 4.74D-01 6.02D-01 4.08D-01 CP: 4.39D-01 E= -5072.88494644420 Delta-E= -0.000000968445 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88494644420 IErMin= 7 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-03 0.399D-02 0.226D-01 0.838D-01 0.105D+00 0.335D+00 Coeff-Com: 0.451D+00 Coeff: -0.897D-03 0.399D-02 0.226D-01 0.838D-01 0.105D+00 0.335D+00 Coeff: 0.451D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=9.16D-05 DE=-9.68D-07 OVMax= 3.68D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 1.07D+00 4.88D-01 5.82D-01 4.45D-01 CP: 6.20D-01 4.93D-01 E= -5072.88494682306 Delta-E= -0.000000378863 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88494682306 IErMin= 8 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 3.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.861D-02-0.234D-02 0.944D-02 0.250D-01 0.142D+00 Coeff-Com: 0.296D+00 0.538D+00 Coeff: 0.454D-03-0.861D-02-0.234D-02 0.944D-02 0.250D-01 0.142D+00 Coeff: 0.296D+00 0.538D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=6.93D-05 DE=-3.79D-07 OVMax= 8.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.07D+00 4.86D-01 5.90D-01 4.48D-01 CP: 6.33D-01 6.57D-01 9.21D-01 E= -5072.88494687452 Delta-E= -0.000000051463 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88494687452 IErMin= 9 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-09 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.549D-02-0.427D-02-0.524D-02 0.283D-03 0.370D-01 Coeff-Com: 0.107D+00 0.296D+00 0.574D+00 Coeff: 0.367D-03-0.549D-02-0.427D-02-0.524D-02 0.283D-03 0.370D-01 Coeff: 0.107D+00 0.296D+00 0.574D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=5.60D-05 DE=-5.15D-08 OVMax= 4.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.15D-08 CP: 1.00D+00 1.07D+00 4.87D-01 5.91D-01 4.52D-01 CP: 6.55D-01 6.93D-01 1.15D+00 1.15D+00 E= -5072.88494689058 Delta-E= -0.000000016054 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88494689058 IErMin=10 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 4.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-04 0.242D-03-0.175D-02-0.750D-02-0.110D-01-0.380D-01 Coeff-Com: -0.603D-01-0.422D-01 0.384D+00 0.777D+00 Coeff: 0.409D-04 0.242D-03-0.175D-02-0.750D-02-0.110D-01-0.380D-01 Coeff: -0.603D-01-0.422D-01 0.384D+00 0.777D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=7.57D-05 DE=-1.61D-08 OVMax= 6.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.88D-08 CP: 1.00D+00 1.07D+00 4.87D-01 5.92D-01 4.55D-01 CP: 6.71D-01 7.51D-01 1.42D+00 1.73D+00 1.08D+00 E= -5072.88494690413 Delta-E= -0.000000013559 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88494690413 IErMin=11 ErrMin= 9.69D-07 ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.383D-02 0.132D-02-0.286D-02-0.936D-02-0.548D-01 Coeff-Com: -0.118D+00-0.221D+00-0.329D-01 0.651D+00 0.783D+00 Coeff: -0.199D-03 0.383D-02 0.132D-02-0.286D-02-0.936D-02-0.548D-01 Coeff: -0.118D+00-0.221D+00-0.329D-01 0.651D+00 0.783D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=8.19D-05 DE=-1.36D-08 OVMax= 7.20D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.07D+00 4.87D-01 5.94D-01 4.60D-01 CP: 6.89D-01 8.05D-01 1.71D+00 2.25D+00 1.79D+00 CP: 9.65D-01 E= -5072.88494691116 Delta-E= -0.000000007021 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88494691116 IErMin=12 ErrMin= 5.05D-07 ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.299D-02 0.186D-02 0.111D-02-0.253D-02-0.266D-01 Coeff-Com: -0.677D-01-0.158D+00-0.197D+00 0.177D+00 0.634D+00 0.635D+00 Coeff: -0.178D-03 0.299D-02 0.186D-02 0.111D-02-0.253D-02-0.266D-01 Coeff: -0.677D-01-0.158D+00-0.197D+00 0.177D+00 0.634D+00 0.635D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=4.94D-05 DE=-7.02D-09 OVMax= 4.41D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.07D+00 4.87D-01 5.95D-01 4.63D-01 CP: 7.00D-01 8.36D-01 1.87D+00 2.61D+00 2.09D+00 CP: 1.46D+00 7.25D-01 E= -5072.88494691506 Delta-E= -0.000000003900 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88494691506 IErMin=13 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 5.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.795D-04 0.119D-02 0.992D-03 0.146D-02 0.427D-03-0.570D-02 Coeff-Com: -0.198D-01-0.595D-01-0.137D+00-0.368D-01 0.264D+00 0.468D+00 Coeff-Com: 0.523D+00 Coeff: -0.795D-04 0.119D-02 0.992D-03 0.146D-02 0.427D-03-0.570D-02 Coeff: -0.198D-01-0.595D-01-0.137D+00-0.368D-01 0.264D+00 0.468D+00 Coeff: 0.523D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=1.73D-05 DE=-3.90D-09 OVMax= 1.60D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.07D+00 4.87D-01 5.95D-01 4.63D-01 CP: 7.03D-01 8.48D-01 1.93D+00 2.72D+00 2.21D+00 CP: 1.54D+00 1.01D+00 5.18D-01 E= -5072.88494691580 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88494691580 IErMin=14 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04 0.317D-04 0.224D-03 0.843D-03 0.109D-02 0.358D-02 Coeff-Com: 0.463D-02-0.152D-03-0.532D-01-0.873D-01 0.208D-01 0.195D+00 Coeff-Com: 0.442D+00 0.472D+00 Coeff: -0.102D-04 0.317D-04 0.224D-03 0.843D-03 0.109D-02 0.358D-02 Coeff: 0.463D-02-0.152D-03-0.532D-01-0.873D-01 0.208D-01 0.195D+00 Coeff: 0.442D+00 0.472D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=6.91D-06 DE=-7.46D-10 OVMax= 6.48D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.81D-09 CP: 1.00D+00 1.07D+00 4.87D-01 5.95D-01 4.64D-01 CP: 7.05D-01 8.52D-01 1.95D+00 2.76D+00 2.27D+00 CP: 1.61D+00 1.03D+00 8.09D-01 5.00D-01 E= -5072.88494691575 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 7.81D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88494691580 IErMin=15 ErrMin= 7.81D-08 ErrMax= 7.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-12 BMatP= 7.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05-0.155D-03 0.125D-04 0.378D-03 0.693D-03 0.330D-02 Coeff-Com: 0.602D-02 0.843D-02-0.174D-01-0.554D-01-0.229D-01 0.692D-01 Coeff-Com: 0.231D+00 0.327D+00 0.449D+00 Coeff: 0.445D-05-0.155D-03 0.125D-04 0.378D-03 0.693D-03 0.330D-02 Coeff: 0.602D-02 0.843D-02-0.174D-01-0.554D-01-0.229D-01 0.692D-01 Coeff: 0.231D+00 0.327D+00 0.449D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.81D-09 MaxDP=1.36D-06 DE= 4.73D-11 OVMax= 1.35D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.20D-09 CP: 1.00D+00 1.07D+00 4.87D-01 5.95D-01 4.64D-01 CP: 7.05D-01 8.53D-01 1.96D+00 2.77D+00 2.27D+00 CP: 1.62D+00 1.05D+00 8.01D-01 6.55D-01 7.78D-01 E= -5072.88494691562 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88494691580 IErMin=16 ErrMin= 3.87D-08 ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 9.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-05-0.897D-04-0.284D-04 0.667D-04 0.203D-03 0.117D-02 Coeff-Com: 0.248D-02 0.464D-02-0.119D-03-0.155D-01-0.159D-01 0.395D-02 Coeff-Com: 0.487D-01 0.975D-01 0.252D+00 0.621D+00 Coeff: 0.416D-05-0.897D-04-0.284D-04 0.667D-04 0.203D-03 0.117D-02 Coeff: 0.248D-02 0.464D-02-0.119D-03-0.155D-01-0.159D-01 0.395D-02 Coeff: 0.487D-01 0.975D-01 0.252D+00 0.621D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.76D-09 MaxDP=6.02D-07 DE= 1.38D-10 OVMax= 1.20D-06 SCF Done: E(RB3LYP) = -5072.88494692 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0158 KE= 4.994047801641D+03 PE=-4.947686865450D+04 EE= 2.066312281424D+04 Leave Link 502 at Tue Apr 1 22:02:30 2025, MaxMem= 4026531840 cpu: 6785.1 elap: 377.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 22:02:30 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75042 LenP2D= 218240. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 22:02:31 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 22:02:31 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 22:03:50 2025, MaxMem= 4026531840 cpu: 1418.5 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89319374D+01 1.23352471D+00-1.31492748D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001414994 0.000221954 -0.001475310 2 1 -0.000338371 -0.000535671 -0.000469057 3 6 -0.001369495 -0.000232329 -0.001997144 4 1 -0.000021906 0.000069609 -0.000026050 5 6 0.000717616 -0.000092073 0.001581647 6 1 -0.000037800 0.000114800 0.000008035 7 1 0.000045090 -0.000056065 -0.000044967 8 6 -0.000706017 -0.000010060 -0.000553927 9 1 0.000161499 -0.000081600 0.000032634 10 1 -0.000228524 -0.000000175 0.000047658 11 16 0.000268537 0.001109051 -0.000360150 12 6 -0.000039577 0.000033620 0.000095765 13 1 0.000014311 -0.000028131 0.000044909 14 1 -0.000014145 0.000028246 -0.000004319 15 1 -0.000027171 0.000021562 -0.000024440 16 6 0.000635033 -0.000619596 -0.000846754 17 8 -0.000492637 0.000303001 0.000197371 18 7 -0.000248597 -0.000114556 -0.000051250 19 1 -0.000025074 0.000018412 0.000021458 20 6 -0.000044382 0.000221614 0.000007965 21 1 0.000009881 -0.000038665 0.000049986 22 6 -0.000220727 -0.000139541 0.000209142 23 1 0.000002247 -0.000049001 -0.000026894 24 1 -0.000013857 -0.000021071 -0.000005487 25 16 0.000102423 0.000075209 -0.000208614 26 6 -0.000081120 -0.000529560 -0.000038545 27 8 0.000005652 0.000218322 0.000046228 28 7 0.000107673 0.000322542 0.000510311 29 1 -0.000003629 -0.000002353 0.000042118 30 6 0.000187653 0.000307430 0.000004654 31 1 0.000002101 -0.000065011 0.000013963 32 6 0.000111944 -0.000196339 -0.000063758 33 1 0.000005081 0.000014163 0.000031890 34 1 -0.000046290 0.000022518 -0.000008412 35 16 -0.000055810 0.000116210 0.000129172 36 6 -0.000493376 -0.000693750 0.000016140 37 8 0.000215163 0.000438502 -0.000052675 38 7 0.000158292 0.000369484 0.000009978 39 1 -0.000114750 -0.000004353 -0.000047353 40 6 0.000129398 -0.000069510 -0.000068940 41 1 -0.000030230 -0.000005061 0.000026652 42 6 -0.000002500 -0.000022893 0.000085120 43 1 -0.000018915 -0.000012555 -0.000029751 44 1 0.000008747 0.000024563 0.000011383 45 6 -0.000067809 0.000095467 -0.000081068 46 7 0.000002350 -0.000049464 0.000062233 47 1 0.000014527 0.000007610 -0.000027069 48 6 0.000017625 0.000120975 0.000114357 49 1 -0.000013365 -0.000006998 -0.000035214 50 7 -0.000025738 -0.000299214 -0.000170035 51 6 -0.000002604 0.000074706 0.000036425 52 1 -0.000002014 -0.000021242 -0.000013646 53 6 -0.000166285 0.000026973 -0.000134502 54 8 -0.000092415 -0.000084798 -0.000026999 55 26 0.000100635 -0.000586949 0.000505515 56 6 -0.000154553 0.000140121 0.000075565 57 6 -0.000100453 0.000173523 -0.000113879 58 6 0.000025694 0.000102323 0.000091415 59 6 -0.000000262 0.000196938 0.000040434 60 7 -0.000332441 0.000260459 -0.000241772 61 6 0.000075743 -0.000436414 -0.000145153 62 6 0.000027098 0.000008894 0.000287500 63 6 -0.000187632 0.000824924 -0.000029396 64 6 0.000346291 -0.000287620 0.000173948 65 6 0.000127090 -0.000079891 -0.000188259 66 6 -0.000322857 0.000202493 -0.000047010 67 6 0.000270267 -0.001043270 0.000174618 68 6 -0.000112896 0.000741692 0.000250367 69 8 -0.000037016 0.000233131 -0.000270838 70 8 -0.000121931 0.000881162 0.001176096 71 7 -0.000153080 0.000091978 0.000159796 72 6 0.000058804 -0.000111350 0.000066966 73 6 -0.000111327 0.000043253 -0.000013922 74 6 0.000359284 0.000024813 -0.000110607 75 6 -0.000054088 -0.000040821 -0.000235134 76 6 -0.000039439 0.000109363 -0.000025108 77 6 -0.000086846 -0.000018145 0.000185495 78 6 0.000005709 0.000029380 -0.000042851 79 7 0.000173879 -0.000126507 0.000172077 80 6 0.000135930 -0.000305930 -0.000250860 81 6 0.000264007 0.000064840 0.000353859 82 6 -0.000542322 0.000083156 -0.000160190 83 6 0.000064364 -0.000018439 0.000045853 84 6 -0.000133533 0.000131313 -0.000251139 85 6 -0.000029535 -0.000161778 -0.000077666 86 6 -0.000020353 0.000068298 -0.000012592 87 7 0.000051576 0.000423780 0.000077045 88 6 0.000255708 -0.000266074 -0.000148201 89 6 0.000012939 0.000130692 0.000054351 90 6 -0.000157972 -0.000041639 0.000096432 91 6 0.000112680 -0.000346009 -0.000124010 92 6 0.000010877 -0.000030901 0.000000422 93 6 -0.000069437 -0.000095005 -0.000080981 94 6 -0.000098902 0.000298516 -0.000183638 95 6 0.000305986 -0.000187177 0.000181094 96 8 -0.000096859 -0.000185013 -0.000108590 97 8 -0.000373727 0.000163535 0.000122296 98 1 -0.000015409 -0.000001903 -0.000000798 99 1 -0.000002752 -0.000003347 0.000009424 100 1 0.000001462 0.000013331 -0.000004444 101 1 -0.000071478 -0.000077370 -0.000056775 102 1 -0.000099846 -0.000025518 0.000192429 103 1 0.000224704 0.000059738 0.000107245 104 1 0.000108842 0.000036052 -0.000010563 105 1 0.000044323 -0.000098053 0.000045532 106 1 -0.000055155 -0.000029296 0.000000754 107 1 -0.000134745 -0.000419161 0.000073160 108 1 0.000058260 -0.000084283 -0.000012500 109 1 -0.000036005 0.000026901 0.000006104 110 1 0.000174026 0.000032768 0.000061971 111 1 0.000003591 -0.000033393 -0.000009394 112 1 0.000030393 -0.000053334 0.000022564 113 1 0.000000572 -0.000012026 0.000020141 114 1 -0.000037192 0.000006897 -0.000000728 115 1 -0.000006877 -0.000006786 0.000001360 116 1 0.000003309 -0.000006083 0.000010563 117 1 0.000008685 -0.000012831 0.000012277 118 1 -0.000101516 0.000062364 0.000129453 119 1 -0.000140537 -0.000168185 0.000002250 120 1 0.000058569 -0.000051999 0.000036172 121 1 0.000025303 -0.000022714 -0.000000021 122 1 -0.000018755 0.000034440 -0.000039863 123 1 0.000031242 -0.000001274 0.000026742 124 1 0.000019858 -0.000002340 0.000008456 125 1 -0.000006087 -0.000055421 0.000053347 126 1 0.000037731 0.000052858 0.000008461 127 1 0.000109380 0.000144701 -0.000146774 128 1 -0.000013531 -0.000001736 -0.000002441 129 1 0.000017482 0.000006841 -0.000004401 130 6 0.000504276 0.000167718 0.001582179 131 8 0.000108402 -0.000390134 -0.000290233 132 6 0.000206000 0.000342570 -0.000186189 133 1 -0.000038969 -0.000204683 0.000030231 134 1 -0.000146087 -0.000116197 -0.000119929 135 1 -0.000005374 0.000193315 0.000105207 136 7 -0.000960104 0.001016741 0.000088265 137 1 0.000957384 -0.001470166 0.000772435 138 1 -0.000221937 0.000026715 -0.000006949 139 6 0.001065714 0.000242245 0.000243741 140 8 -0.000347908 -0.000150483 -0.000107226 141 6 -0.000393113 0.000067066 0.000010369 142 1 0.000007204 -0.000067130 0.000026237 143 1 0.000018054 -0.000051308 0.000003382 144 1 -0.000001203 0.000032436 -0.000120267 145 7 -0.000019556 0.000068387 0.000139544 146 1 0.000009060 0.000153198 -0.000211941 147 1 0.000078977 0.000080304 0.000050067 148 6 0.000719917 -0.001399159 -0.001626715 149 8 -0.000357426 0.000395183 0.000436315 150 6 -0.000672508 0.000076288 0.000499728 151 1 0.000377615 0.000011771 0.000076913 152 1 0.000106789 0.000163155 -0.000150668 153 1 -0.000035455 0.000167117 -0.000027544 154 7 0.000077980 -0.000086799 0.000112353 155 1 0.000029829 -0.000005804 0.000080737 156 1 -0.000025217 0.000073263 0.000076048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997144 RMS 0.000318929 Leave Link 716 at Tue Apr 1 22:03:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005532779 RMS 0.000582637 Search for a local minimum. Step number 76 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58264D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 DE= -2.30D-04 DEPred=-3.38D-04 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.7933D+00 7.2574D-01 Trust test= 6.81D-01 RLast= 2.42D-01 DXMaxT set to 1.07D+00 ITU= 1 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 ITU= -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00094 0.00124 0.00177 0.00232 Eigenvalues --- 0.00252 0.00259 0.00268 0.00311 0.00328 Eigenvalues --- 0.00364 0.00390 0.00444 0.00487 0.00506 Eigenvalues --- 0.00535 0.00580 0.00599 0.00644 0.00693 Eigenvalues --- 0.00722 0.00754 0.00782 0.00785 0.00842 Eigenvalues --- 0.00871 0.00912 0.00984 0.01046 0.01088 Eigenvalues --- 0.01104 0.01216 0.01238 0.01295 0.01344 Eigenvalues --- 0.01356 0.01377 0.01406 0.01425 0.01438 Eigenvalues --- 0.01467 0.01481 0.01515 0.01542 0.01573 Eigenvalues --- 0.01589 0.01603 0.01626 0.01637 0.01639 Eigenvalues --- 0.01700 0.01718 0.01764 0.01838 0.01869 Eigenvalues --- 0.01908 0.01918 0.01941 0.01967 0.01979 Eigenvalues --- 0.01982 0.02008 0.02022 0.02056 0.02071 Eigenvalues --- 0.02073 0.02111 0.02141 0.02153 0.02158 Eigenvalues --- 0.02161 0.02206 0.02230 0.02236 0.02267 Eigenvalues --- 0.02286 0.02317 0.02343 0.02494 0.02632 Eigenvalues --- 0.02661 0.02801 0.02858 0.02921 0.02958 Eigenvalues --- 0.03077 0.03160 0.03279 0.03422 0.03531 Eigenvalues --- 0.03621 0.03710 0.03739 0.03803 0.03854 Eigenvalues --- 0.04067 0.04132 0.04221 0.04340 0.04406 Eigenvalues --- 0.04606 0.04665 0.04753 0.04771 0.04833 Eigenvalues --- 0.04875 0.05004 0.05030 0.05043 0.05068 Eigenvalues --- 0.05181 0.05211 0.05296 0.05351 0.05354 Eigenvalues --- 0.05422 0.05465 0.05517 0.05654 0.05666 Eigenvalues --- 0.05675 0.05689 0.05727 0.05801 0.05847 Eigenvalues --- 0.05977 0.06030 0.06142 0.06270 0.06506 Eigenvalues --- 0.06631 0.06780 0.06857 0.06912 0.06921 Eigenvalues --- 0.06987 0.07013 0.07046 0.07073 0.07078 Eigenvalues --- 0.07088 0.07174 0.07180 0.07182 0.07243 Eigenvalues --- 0.07255 0.07359 0.07469 0.07518 0.07548 Eigenvalues --- 0.07614 0.07774 0.08061 0.08277 0.08463 Eigenvalues --- 0.08978 0.09153 0.09257 0.09424 0.09666 Eigenvalues --- 0.09782 0.09860 0.09977 0.10037 0.10389 Eigenvalues --- 0.10451 0.10936 0.11251 0.11662 0.11690 Eigenvalues --- 0.11889 0.12232 0.12814 0.13041 0.13261 Eigenvalues --- 0.13332 0.13491 0.13627 0.13725 0.13928 Eigenvalues --- 0.14169 0.14329 0.14367 0.14582 0.15241 Eigenvalues --- 0.15360 0.15457 0.15640 0.15802 0.15817 Eigenvalues --- 0.15867 0.15879 0.15912 0.15954 0.15973 Eigenvalues --- 0.15985 0.15987 0.15991 0.15995 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16003 0.16005 0.16006 0.16008 Eigenvalues --- 0.16014 0.16022 0.16023 0.16036 0.16052 Eigenvalues --- 0.16067 0.16076 0.16093 0.16127 0.16169 Eigenvalues --- 0.16233 0.16261 0.16308 0.16374 0.16467 Eigenvalues --- 0.16821 0.16896 0.17192 0.17691 0.17864 Eigenvalues --- 0.17955 0.18346 0.18463 0.18826 0.18961 Eigenvalues --- 0.19034 0.19356 0.19483 0.19615 0.20032 Eigenvalues --- 0.20170 0.20489 0.20749 0.21005 0.21271 Eigenvalues --- 0.21675 0.21922 0.22435 0.22602 0.22760 Eigenvalues --- 0.22889 0.22932 0.23046 0.23121 0.23262 Eigenvalues --- 0.23468 0.23546 0.23582 0.23686 0.23727 Eigenvalues --- 0.23812 0.23925 0.24008 0.24218 0.24302 Eigenvalues --- 0.24340 0.24444 0.24616 0.24639 0.24745 Eigenvalues --- 0.24775 0.24873 0.24894 0.24906 0.24910 Eigenvalues --- 0.24937 0.24977 0.24978 0.24985 0.24990 Eigenvalues --- 0.25012 0.25042 0.25064 0.25204 0.25333 Eigenvalues --- 0.25419 0.25666 0.25966 0.26061 0.26420 Eigenvalues --- 0.26520 0.27133 0.27318 0.27483 0.27645 Eigenvalues --- 0.27920 0.28111 0.28326 0.28401 0.28504 Eigenvalues --- 0.28651 0.28669 0.28729 0.29024 0.29670 Eigenvalues --- 0.29831 0.30346 0.30433 0.30564 0.30752 Eigenvalues --- 0.31366 0.31624 0.31806 0.31937 0.32042 Eigenvalues --- 0.32404 0.32451 0.32514 0.32527 0.32767 Eigenvalues --- 0.32819 0.33096 0.33570 0.33758 0.33799 Eigenvalues --- 0.33866 0.33879 0.33894 0.33927 0.33938 Eigenvalues --- 0.33953 0.33961 0.33974 0.33981 0.33989 Eigenvalues --- 0.34017 0.34051 0.34078 0.34133 0.34160 Eigenvalues --- 0.34172 0.34178 0.34210 0.34224 0.34237 Eigenvalues --- 0.34248 0.34269 0.34280 0.34308 0.34331 Eigenvalues --- 0.34337 0.34352 0.34358 0.34363 0.34371 Eigenvalues --- 0.34379 0.34391 0.34410 0.34424 0.34429 Eigenvalues --- 0.34431 0.34441 0.34452 0.34463 0.34479 Eigenvalues --- 0.34480 0.34524 0.34529 0.34552 0.34571 Eigenvalues --- 0.34608 0.34616 0.34675 0.34690 0.34737 Eigenvalues --- 0.34744 0.34835 0.34892 0.34954 0.35060 Eigenvalues --- 0.35308 0.35552 0.35588 0.35636 0.35697 Eigenvalues --- 0.35986 0.36142 0.36309 0.36371 0.37012 Eigenvalues --- 0.37399 0.37600 0.38051 0.38415 0.38847 Eigenvalues --- 0.39391 0.39653 0.40828 0.41093 0.41748 Eigenvalues --- 0.41850 0.42170 0.42962 0.43817 0.44120 Eigenvalues --- 0.44401 0.44699 0.45174 0.45216 0.45379 Eigenvalues --- 0.45459 0.45799 0.45943 0.45951 0.46015 Eigenvalues --- 0.46135 0.46437 0.47194 0.47729 0.48399 Eigenvalues --- 0.48518 0.48643 0.48962 0.49037 0.49304 Eigenvalues --- 0.49891 0.50465 0.51308 0.51388 0.52113 Eigenvalues --- 0.52497 0.52624 0.52963 0.53718 0.54272 Eigenvalues --- 0.55583 0.58549 0.61140 0.64498 0.66635 Eigenvalues --- 0.75675 0.78320 0.79698 0.82691 0.84854 Eigenvalues --- 0.87335 0.88230 0.89937 0.91239 0.91342 Eigenvalues --- 0.91871 0.92465 0.93231 1.49183 2.94959 Eigenvalues --- 5.01230 26.88539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 RFO step: Lambda=-4.03206088D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.30D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7866647771D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 9.97D-03 Info= 0 Equed=N FErr= 3.89D-15 BErr= 4.38D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.20591 -0.20591 Iteration 1 RMS(Cart)= 0.01513754 RMS(Int)= 0.00024303 Iteration 2 RMS(Cart)= 0.00028016 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002225 ITry= 1 IFail=0 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95508 0.00035 0.00029 0.00319 0.00348 1.95855 R2 2.74692 0.00075 0.00018 0.00003 0.00020 2.74712 R3 2.58582 0.00073 0.00004 0.00029 0.00033 2.58615 R4 2.06233 0.00003 -0.00002 0.00043 0.00041 2.06274 R5 2.92394 -0.00106 0.00031 -0.00142 -0.00111 2.92283 R6 2.93077 0.00021 -0.00024 -0.00201 -0.00224 2.92852 R7 2.07062 -0.00009 0.00009 0.00035 0.00043 2.07106 R8 2.07211 -0.00005 -0.00003 -0.00006 -0.00009 2.07202 R9 2.89247 0.00010 0.00007 -0.00062 -0.00055 2.89191 R10 2.06305 0.00014 -0.00007 -0.00006 -0.00012 2.06292 R11 2.05949 -0.00019 0.00015 0.00023 0.00038 2.05986 R12 3.48281 0.00196 0.00006 0.00094 0.00099 3.48380 R13 3.45065 -0.00001 -0.00009 -0.00009 -0.00018 3.45046 R14 4.80717 -0.00022 0.00008 0.00067 0.00075 4.80792 R15 2.06578 -0.00001 0.00001 0.00003 0.00004 2.06582 R16 2.06393 0.00002 -0.00004 -0.00001 -0.00005 2.06388 R17 2.06583 0.00001 0.00003 0.00010 0.00013 2.06596 R18 2.32543 0.00056 0.00019 0.00019 0.00038 2.32581 R19 2.57766 -0.00020 -0.00058 -0.00230 -0.00288 2.57478 R20 1.91951 -0.00002 0.00011 -0.00013 -0.00002 1.91949 R21 2.76314 -0.00002 -0.00004 -0.00024 -0.00028 2.76286 R22 2.59773 0.00004 -0.00001 0.00001 -0.00000 2.59773 R23 2.06863 0.00001 0.00005 0.00010 0.00015 2.06878 R24 2.91781 0.00017 -0.00011 -0.00029 -0.00040 2.91741 R25 2.90653 -0.00001 0.00002 0.00012 0.00014 2.90667 R26 2.06924 0.00001 -0.00005 0.00009 0.00004 2.06928 R27 2.06750 0.00002 -0.00002 -0.00004 -0.00006 2.06744 R28 3.46100 0.00007 0.00011 0.00018 0.00029 3.46130 R29 3.59438 -0.00009 0.00025 -0.00231 -0.00206 3.59232 R30 2.33278 -0.00007 -0.00005 0.00039 0.00034 2.33312 R31 2.54787 0.00015 0.00010 -0.00049 -0.00040 2.54747 R32 1.91363 -0.00001 0.00001 -0.00045 -0.00044 1.91319 R33 2.74670 -0.00013 -0.00009 -0.00176 -0.00185 2.74486 R34 2.58621 -0.00033 -0.00004 -0.00155 -0.00159 2.58462 R35 2.07067 -0.00001 0.00007 -0.00016 -0.00009 2.07058 R36 2.90692 0.00015 0.00015 0.00026 0.00041 2.90733 R37 2.91205 -0.00040 0.00006 0.00031 0.00037 2.91243 R38 2.06765 -0.00004 -0.00003 0.00003 -0.00000 2.06765 R39 2.06630 -0.00004 0.00001 0.00001 0.00001 2.06632 R40 3.47891 0.00019 0.00006 0.00014 0.00020 3.47911 R41 3.57068 0.00010 -0.00018 -0.00054 -0.00072 3.56996 R42 2.33595 -0.00003 -0.00000 0.00011 0.00011 2.33606 R43 2.56280 -0.00019 -0.00001 -0.00039 -0.00040 2.56240 R44 1.93251 0.00010 0.00002 0.00017 0.00019 1.93271 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3.10210 0.00002 0.00020 0.00135 0.00156 3.10365 D387 -1.09712 0.00001 0.00008 0.00068 0.00076 -1.09636 D388 0.98458 0.00001 0.00010 0.00098 0.00108 0.98566 D389 0.04289 0.00003 0.00009 -0.00057 -0.00048 0.04241 D390 -3.08219 0.00008 0.00043 -0.00209 -0.00167 -3.08386 D391 3.13175 0.00015 -0.00004 0.00250 0.00247 3.13422 D392 0.00667 0.00020 0.00030 0.00098 0.00128 0.00795 D393 -0.10448 -0.00049 -0.00091 0.00050 -0.00040 -0.10488 D394 3.07184 -0.00002 -0.00070 0.00093 0.00022 3.07206 D395 3.09072 -0.00060 -0.00079 -0.00261 -0.00340 3.08732 D396 -0.01615 -0.00013 -0.00058 -0.00219 -0.00277 -0.01892 D397 -3.11958 -0.00015 0.00044 -0.00087 -0.00043 -3.12000 D398 0.02948 -0.00005 -0.00014 -0.00172 -0.00186 0.02762 D399 0.00571 -0.00020 0.00011 0.00064 0.00075 0.00646 D400 -3.12841 -0.00009 -0.00047 -0.00022 -0.00068 -3.12909 D401 -0.01470 0.00011 -0.00044 -0.00187 -0.00231 -0.01701 D402 3.13008 0.00017 -0.00152 -0.00608 -0.00759 3.12249 D403 3.11901 0.00000 0.00017 -0.00096 -0.00080 3.11821 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1.83817 D422 -2.33475 0.00004 -0.00463 -0.00728 -0.01191 -2.34666 D423 -0.30082 0.00003 -0.00412 -0.00705 -0.01117 -0.31199 D424 -0.27163 -0.00001 -0.00391 -0.00475 -0.00866 -0.28029 D425 1.83154 -0.00010 -0.00496 -0.00853 -0.01348 1.81806 D426 -2.41771 -0.00011 -0.00445 -0.00829 -0.01274 -2.43045 D427 -2.29116 0.00007 -0.00369 -0.00372 -0.00741 -2.29857 D428 -0.18798 -0.00002 -0.00474 -0.00750 -0.01224 -0.20022 D429 1.84595 -0.00003 -0.00422 -0.00727 -0.01149 1.83445 D430 -3.07419 -0.00013 0.00877 0.00524 0.01401 -3.06019 D431 0.07309 -0.00025 0.00936 0.00538 0.01474 0.08783 D432 1.07579 0.00009 0.00923 0.00899 0.01822 1.09401 D433 -2.06011 -0.00003 0.00982 0.00913 0.01895 -2.04116 D434 -0.89839 0.00005 0.00933 0.00803 0.01736 -0.88103 D435 2.24890 -0.00008 0.00992 0.00817 0.01809 2.26699 D436 -3.08723 0.00011 -0.00551 0.02961 0.02409 -3.06313 D437 -1.00296 0.00006 -0.00432 0.02930 0.02498 -0.97798 D438 1.07409 0.00010 -0.00490 0.03222 0.02732 1.10141 D439 0.05612 0.00001 -0.00632 0.02020 0.01389 0.07000 D440 2.14039 -0.00004 -0.00513 0.01990 0.01477 2.15516 D441 -2.06575 0.00000 -0.00571 0.02282 0.01712 -2.04864 D442 -2.33607 -0.00012 -0.00035 -0.01370 -0.01405 -2.35012 D443 -0.20668 -0.00019 -0.00025 -0.01391 -0.01416 -0.22084 D444 1.90838 -0.00019 -0.00019 -0.01402 -0.01420 1.89418 D445 0.78457 0.00018 -0.00056 -0.00447 -0.00503 0.77954 D446 2.91396 0.00011 -0.00046 -0.00468 -0.00514 2.90882 D447 -1.25416 0.00010 -0.00040 -0.00479 -0.00519 -1.25935 D448 -1.17243 -0.00049 0.00146 -0.01452 -0.01307 -1.18549 D449 0.91999 -0.00031 0.00084 -0.01507 -0.01423 0.90576 D450 3.01848 -0.00025 0.00116 -0.01542 -0.01426 3.00422 D451 1.94021 0.00001 -0.00113 0.00042 -0.00071 1.93950 D452 -2.25056 0.00019 -0.00174 -0.00013 -0.00186 -2.25243 D453 -0.15207 0.00025 -0.00142 -0.00048 -0.00189 -0.15397 Item Value Threshold Converged? Maximum Force 0.005533 0.002500 NO RMS Force 0.000583 0.001667 YES Maximum Displacement 0.109468 0.010000 NO RMS Displacement 0.015146 0.006667 NO Predicted change in Energy=-2.134526D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 22:03:50 2025, MaxMem= 4026531840 cpu: 8.0 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.693575 -1.650461 2.806965 2 1 0 16.331411 -2.184221 2.188553 3 6 0 14.927781 -0.606805 2.145432 4 1 0 14.439008 0.001318 2.908837 5 6 0 15.825475 0.238746 1.211918 6 1 0 16.168218 -0.426661 0.411366 7 1 0 15.205316 1.010488 0.740697 8 6 0 17.109817 0.822379 1.805013 9 1 0 17.545979 0.118179 2.516046 10 1 0 17.831551 0.970702 1.001725 11 16 0 17.041970 2.415489 2.730253 12 6 0 16.202038 3.483844 1.510798 13 1 0 15.151926 3.198322 1.406898 14 1 0 16.266546 4.504974 1.892816 15 1 0 16.706731 3.435530 0.542207 16 6 0 13.806460 -1.176720 1.240210 17 8 0 12.700643 -0.644311 1.148011 18 7 0 21.436791 10.762073 0.042044 19 1 0 21.235415 10.698464 -0.951508 20 6 0 21.185420 9.523486 0.777088 21 1 0 20.192057 9.542434 1.236818 22 6 0 21.298395 8.324636 -0.189036 23 1 0 22.309558 8.284848 -0.607393 24 1 0 21.124322 7.393075 0.357605 25 16 0 20.136236 8.370927 -1.604008 26 6 0 22.173251 9.296738 1.934094 27 8 0 21.782106 8.720202 2.953375 28 7 0 21.382735 9.417681 6.185637 29 1 0 20.422315 9.400219 5.865835 30 6 0 21.818133 8.340276 7.057090 31 1 0 22.069919 8.739667 8.045857 32 6 0 20.732223 7.257169 7.178089 33 1 0 20.560477 6.785339 6.205954 34 1 0 21.084163 6.491587 7.874974 35 16 0 19.124251 7.951892 7.744929 36 6 0 23.119198 7.680257 6.560231 37 8 0 23.971821 7.284707 7.363187 38 7 0 23.226419 7.514513 5.218715 39 1 0 22.589696 8.002534 4.584346 40 6 0 24.446752 6.963257 4.639062 41 1 0 24.826301 6.227288 5.354329 42 6 0 24.202128 6.299295 3.269516 43 1 0 23.880720 7.064214 2.560498 44 1 0 25.173025 5.940558 2.901609 45 6 0 23.199917 5.188049 3.266466 46 7 0 23.513176 3.864018 3.544317 47 1 0 24.425302 3.498777 3.773756 48 6 0 22.377213 3.122793 3.432168 49 1 0 22.330251 2.055428 3.586817 50 7 0 21.356973 3.893395 3.104688 51 6 0 21.853246 5.175955 2.999439 52 1 0 21.212221 6.008296 2.753883 53 6 0 25.461698 8.123803 4.537498 54 8 0 25.633908 8.784170 3.508900 55 26 0 19.444655 3.243697 2.850061 56 6 0 20.383260 0.026162 3.597518 57 6 0 20.010094 2.620412 -0.458717 58 6 0 18.532831 6.469444 2.091533 59 6 0 18.871456 3.844433 6.148740 60 7 0 20.090946 1.646946 1.782227 61 6 0 20.326785 0.380337 2.247723 62 6 0 20.514206 -0.564302 1.142779 63 6 0 20.453795 0.181977 -0.002515 64 6 0 20.193739 1.557992 0.413287 65 6 0 20.563923 -0.312101 -1.416480 66 6 0 20.579921 -2.060920 1.290273 67 6 0 19.189031 -2.689849 1.545242 68 6 0 18.244505 -2.781948 0.319488 69 8 0 18.734085 -2.886962 -0.823684 70 8 0 16.994104 -2.792608 0.612090 71 7 0 19.300853 4.350535 1.138897 72 6 0 19.607286 3.919343 -0.125841 73 6 0 19.424208 4.981384 -1.089348 74 6 0 18.991899 6.081997 -0.375411 75 6 0 18.926684 5.663659 1.019552 76 6 0 19.671896 4.856793 -2.566241 77 6 0 18.642433 7.447186 -0.876711 78 6 0 17.555070 7.482188 -1.960283 79 7 0 18.769809 4.837566 3.915982 80 6 0 18.469438 6.087353 3.431487 81 6 0 18.108880 6.982423 4.511026 82 6 0 18.182791 6.239525 5.669310 83 6 0 18.613149 4.902274 5.270883 84 6 0 17.800021 8.440312 4.321259 85 6 0 17.924006 6.649315 7.088000 86 6 0 16.508771 7.183151 7.356755 87 7 0 19.606327 2.152981 4.538059 88 6 0 19.343864 2.582768 5.811271 89 6 0 19.648340 1.536455 6.780859 90 6 0 20.110389 0.461195 6.072741 91 6 0 20.058121 0.864130 4.662510 92 6 0 19.460458 1.671375 8.263008 93 6 0 20.583982 -0.868378 6.588384 94 6 0 19.635185 -2.065522 6.321679 95 6 0 20.110406 -3.043644 5.184609 96 8 0 19.297966 -3.955760 4.910213 97 8 0 21.248013 -2.817763 4.677012 98 1 0 20.022959 2.521001 8.676484 99 1 0 18.404875 1.828569 8.525688 100 1 0 19.793581 0.769071 8.784365 101 1 0 18.621166 8.944702 3.791424 102 1 0 16.892451 8.595351 3.720386 103 1 0 17.662502 8.954537 5.275110 104 1 0 20.482038 4.150019 -2.775054 105 1 0 18.785038 4.491742 -3.104758 106 1 0 19.955725 5.818688 -3.004553 107 1 0 20.115105 -1.309833 -1.487065 108 1 0 20.029773 0.341566 -2.116986 109 1 0 21.610705 -0.362728 -1.754277 110 1 0 19.529937 -2.669269 7.233406 111 1 0 18.622847 -1.723446 6.076290 112 1 0 16.288752 8.077921 6.767728 113 1 0 15.780675 6.411697 7.083697 114 1 0 16.374482 7.425951 8.417855 115 1 0 17.855761 6.931545 -2.855703 116 1 0 16.647198 7.012059 -1.567251 117 1 0 17.315966 8.512583 -2.250383 118 1 0 19.340219 -3.705685 1.933782 119 1 0 18.685321 -2.159355 2.358661 120 1 0 21.531418 -1.142087 6.105491 121 1 0 20.778439 -0.766833 7.664500 122 1 0 20.993275 -2.503484 0.378227 123 1 0 21.223558 -2.336736 2.134172 124 1 0 18.702672 4.017501 7.206333 125 1 0 18.254313 7.496046 1.874977 126 1 0 20.158629 2.410352 -1.512455 127 1 0 20.689968 -0.990614 3.845976 128 1 0 18.073685 5.786639 7.739648 129 1 0 18.303589 8.069905 -0.045485 130 6 0 15.241145 -2.226769 3.962844 131 8 0 14.313937 -1.760315 4.628996 132 6 0 15.968707 -3.504296 4.359761 133 1 0 15.476013 -3.916688 5.243616 134 1 0 15.920161 -4.233557 3.541418 135 1 0 17.036069 -3.361393 4.579827 136 7 0 14.177860 -2.258923 0.500385 137 1 0 15.154385 -2.572639 0.434766 138 1 0 13.521563 -2.562940 -0.204543 139 6 0 21.212746 11.981186 0.636398 140 8 0 21.059562 12.110331 1.843894 141 6 0 21.183425 13.173151 -0.311360 142 1 0 21.777395 13.982477 0.121854 143 1 0 21.559381 12.942737 -1.313004 144 1 0 20.151519 13.532166 -0.397142 145 7 0 23.453072 9.654811 1.708004 146 1 0 24.190047 9.430385 2.381800 147 1 0 23.684009 10.174746 0.874318 148 6 0 22.130944 10.553601 6.042374 149 8 0 23.263758 10.638877 6.513520 150 6 0 21.469146 11.668057 5.250841 151 1 0 21.357314 11.394797 4.196228 152 1 0 20.469277 11.887403 5.645904 153 1 0 22.089943 12.562473 5.320573 154 7 0 26.122140 8.370631 5.699013 155 1 0 25.699584 7.998173 6.550455 156 1 0 26.566865 9.278488 5.765835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0337659 0.0148519 0.0133050 Leave Link 202 at Tue Apr 1 22:03:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18749.8730123747 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 22:03:50 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75056 LenP2D= 218307. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1309 1316 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 22:03:54 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 22:03:54 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000911 0.006842 -0.017545 Rot= 1.000000 -0.000016 0.000224 0.000079 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98226298392 Leave Link 401 at Tue Apr 1 22:04:05 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88178944269 DIIS: error= 9.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88178944269 IErMin= 1 ErrMin= 9.20D-04 ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 1.71D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.798 Goal= None Shift= 0.000 RMSDP=6.00D-05 MaxDP=6.97D-03 OVMax= 8.69D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.00D-05 CP: 1.00D+00 E= -5072.88502300527 Delta-E= -0.003233562580 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88502300527 IErMin= 2 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 1.71D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: -0.562D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.02D-03 DE=-3.23D-03 OVMax= 2.63D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.06D+00 E= -5072.88504169900 Delta-E= -0.000018693732 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88504169900 IErMin= 3 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 2.97D-05 IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 Coeff-Com: -0.424D-01 0.579D+00 0.463D+00 Coeff-En: 0.000D+00 0.295D+00 0.705D+00 Coeff: -0.174D-01 0.411D+00 0.606D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=8.99D-04 DE=-1.87D-05 OVMax= 4.80D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.24D-06 CP: 1.00D+00 1.08D+00 2.89D-01 E= -5072.88503304515 Delta-E= 0.000008653853 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -5072.88504169900 IErMin= 3 ErrMin= 2.06D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-05 BMatP= 2.97D-05 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: -0.229D-01 0.261D+00 0.457D+00 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.542D+00 0.458D+00 Coeff: -0.922D-02 0.105D+00 0.508D+00 0.396D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.70D-06 MaxDP=6.44D-04 DE= 8.65D-06 OVMax= 3.60D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 1.08D+00 5.78D-01 2.71D-01 E= -5072.88507248032 Delta-E= -0.000039435174 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88507248032 IErMin= 5 ErrMin= 4.75D-05 ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 2.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.117D+00 0.326D+00 0.266D+00 0.302D+00 Coeff: -0.114D-01 0.117D+00 0.326D+00 0.266D+00 0.302D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.49D-04 DE=-3.94D-05 OVMax= 8.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.77D-07 CP: 1.00D+00 1.08D+00 6.03D-01 3.99D-01 4.68D-01 E= -5072.88507588646 Delta-E= -0.000003406138 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88507588646 IErMin= 6 ErrMin= 3.63D-05 ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02 0.384D-01 0.179D+00 0.164D+00 0.281D+00 0.343D+00 Coeff: -0.444D-02 0.384D-01 0.179D+00 0.164D+00 0.281D+00 0.343D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.45D-07 MaxDP=2.20D-04 DE=-3.41D-06 OVMax= 2.93D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.89D-07 CP: 1.00D+00 1.08D+00 6.05D-01 4.27D-01 5.16D-01 CP: 6.03D-01 E= -5072.88507631071 Delta-E= -0.000000424247 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88507631071 IErMin= 7 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 8.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03-0.517D-02 0.550D-01 0.630D-01 0.165D+00 0.335D+00 Coeff-Com: 0.388D+00 Coeff: -0.188D-03-0.517D-02 0.550D-01 0.630D-01 0.165D+00 0.335D+00 Coeff: 0.388D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=1.24D-04 DE=-4.24D-07 OVMax= 2.06D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 1.00D+00 1.08D+00 6.16D-01 4.17D-01 5.89D-01 CP: 7.43D-01 7.32D-01 E= -5072.88507655176 Delta-E= -0.000000241049 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88507655176 IErMin= 8 ErrMin= 6.23D-06 ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-03-0.138D-01-0.657D-02 0.296D-02 0.462D-01 0.151D+00 Coeff-Com: 0.274D+00 0.545D+00 Coeff: 0.996D-03-0.138D-01-0.657D-02 0.296D-02 0.462D-01 0.151D+00 Coeff: 0.274D+00 0.545D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=8.67D-05 DE=-2.41D-07 OVMax= 1.45D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.08D+00 6.16D-01 4.27D-01 6.16D-01 CP: 8.68D-01 9.70D-01 1.12D+00 E= -5072.88507662970 Delta-E= -0.000000077947 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88507662970 IErMin= 9 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-03-0.419D-02-0.255D-01-0.244D-01-0.469D-01-0.708D-01 Coeff-Com: -0.369D-01 0.236D+00 0.972D+00 Coeff: 0.518D-03-0.419D-02-0.255D-01-0.244D-01-0.469D-01-0.708D-01 Coeff: -0.369D-01 0.236D+00 0.972D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=1.21D-04 DE=-7.79D-08 OVMax= 2.11D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.53D-08 CP: 1.00D+00 1.08D+00 6.18D-01 4.33D-01 6.60D-01 CP: 1.01D+00 1.28D+00 1.71D+00 1.40D+00 E= -5072.88507669415 Delta-E= -0.000000064447 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88507669415 IErMin=10 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 6.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-03 0.568D-02-0.169D-01-0.222D-01-0.700D-01-0.157D+00 Coeff-Com: -0.212D+00-0.155D+00 0.824D+00 0.803D+00 Coeff: -0.215D-03 0.568D-02-0.169D-01-0.222D-01-0.700D-01-0.157D+00 Coeff: -0.212D+00-0.155D+00 0.824D+00 0.803D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.22D-04 DE=-6.44D-08 OVMax= 2.15D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 7.00D-08 CP: 1.00D+00 1.08D+00 6.21D-01 4.41D-01 6.98D-01 CP: 1.16D+00 1.57D+00 2.29D+00 2.15D+00 9.01D-01 E= -5072.88507672943 Delta-E= -0.000000035281 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88507672943 IErMin=11 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03 0.620D-02-0.385D-02-0.868D-02-0.385D-01-0.982D-01 Coeff-Com: -0.155D+00-0.207D+00 0.311D+00 0.636D+00 0.559D+00 Coeff: -0.361D-03 0.620D-02-0.385D-02-0.868D-02-0.385D-01-0.982D-01 Coeff: -0.155D+00-0.207D+00 0.311D+00 0.636D+00 0.559D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=5.48D-05 DE=-3.53D-08 OVMax= 9.74D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 1.00D+00 1.08D+00 6.22D-01 4.43D-01 7.16D-01 CP: 1.22D+00 1.71D+00 2.55D+00 2.46D+00 1.26D+00 CP: 6.09D-01 E= -5072.88507673557 Delta-E= -0.000000006134 Rises=F Damp=F DIIS: error= 9.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88507673557 IErMin=12 ErrMin= 9.42D-07 ErrMax= 9.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-03 0.368D-02 0.388D-03-0.231D-02-0.160D-01-0.446D-01 Coeff-Com: -0.789D-01-0.128D+00 0.811D-01 0.328D+00 0.424D+00 0.433D+00 Coeff: -0.237D-03 0.368D-02 0.388D-03-0.231D-02-0.160D-01-0.446D-01 Coeff: -0.789D-01-0.128D+00 0.811D-01 0.328D+00 0.424D+00 0.433D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=1.35D-05 DE=-6.13D-09 OVMax= 2.70D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.08D+00 6.22D-01 4.44D-01 7.20D-01 CP: 1.23D+00 1.74D+00 2.61D+00 2.55D+00 1.31D+00 CP: 8.65D-01 5.30D-01 E= -5072.88507673654 Delta-E= -0.000000000975 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88507673654 IErMin=13 ErrMin= 4.01D-07 ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 6.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-04 0.862D-03 0.140D-02 0.858D-03-0.426D-03-0.334D-02 Coeff-Com: -0.120D-01-0.329D-01-0.341D-01 0.536D-01 0.144D+00 0.326D+00 Coeff-Com: 0.556D+00 Coeff: -0.676D-04 0.862D-03 0.140D-02 0.858D-03-0.426D-03-0.334D-02 Coeff: -0.120D-01-0.329D-01-0.341D-01 0.536D-01 0.144D+00 0.326D+00 Coeff: 0.556D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=5.77D-06 DE=-9.75D-10 OVMax= 1.11D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 9.18D-09 CP: 1.00D+00 1.08D+00 6.22D-01 4.44D-01 7.21D-01 CP: 1.24D+00 1.75D+00 2.64D+00 2.58D+00 1.35D+00 CP: 8.75D-01 7.54D-01 7.02D-01 E= -5072.88507673670 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88507673670 IErMin=14 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.819D-05-0.267D-03 0.836D-03 0.108D-02 0.326D-02 0.763D-02 Coeff-Com: 0.962D-02 0.699D-02-0.408D-01-0.380D-01 0.686D-03 0.123D+00 Coeff-Com: 0.384D+00 0.542D+00 Coeff: 0.819D-05-0.267D-03 0.836D-03 0.108D-02 0.326D-02 0.763D-02 Coeff: 0.962D-02 0.699D-02-0.408D-01-0.380D-01 0.686D-03 0.123D+00 Coeff: 0.384D+00 0.542D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=1.98D-06 DE=-1.64D-10 OVMax= 3.62D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.78D-09 CP: 1.00D+00 1.08D+00 6.22D-01 4.44D-01 7.22D-01 CP: 1.24D+00 1.75D+00 2.64D+00 2.59D+00 1.36D+00 CP: 9.04D-01 7.81D-01 8.97D-01 8.54D-01 E= -5072.88507673587 Delta-E= 0.000000000829 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88507673670 IErMin=15 ErrMin= 8.25D-08 ErrMax= 8.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.313D-03 0.285D-03 0.529D-03 0.210D-02 0.537D-02 Coeff-Com: 0.795D-02 0.101D-01-0.200D-01-0.327D-01-0.239D-01 0.227D-01 Coeff-Com: 0.150D+00 0.342D+00 0.537D+00 Coeff: 0.163D-04-0.313D-03 0.285D-03 0.529D-03 0.210D-02 0.537D-02 Coeff: 0.795D-02 0.101D-01-0.200D-01-0.327D-01-0.239D-01 0.227D-01 Coeff: 0.150D+00 0.342D+00 0.537D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=1.23D-06 DE= 8.29D-10 OVMax= 2.45D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.59D-09 CP: 1.00D+00 1.08D+00 6.22D-01 4.44D-01 7.22D-01 CP: 1.24D+00 1.75D+00 2.64D+00 2.59D+00 1.37D+00 CP: 9.15D-01 8.04D-01 9.50D-01 1.07D+00 1.03D+00 E= -5072.88507673616 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -5072.88507673670 IErMin=16 ErrMin= 6.38D-08 ErrMax= 6.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 5.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-05-0.670D-04-0.206D-03-0.169D-03-0.214D-03-0.258D-03 Coeff-Com: 0.403D-03 0.298D-02 0.680D-02-0.220D-02-0.153D-01-0.444D-01 Coeff-Com: -0.917D-01-0.471D-01 0.338D+00 0.853D+00 Coeff: 0.618D-05-0.670D-04-0.206D-03-0.169D-03-0.214D-03-0.258D-03 Coeff: 0.403D-03 0.298D-02 0.680D-02-0.220D-02-0.153D-01-0.444D-01 Coeff: -0.917D-01-0.471D-01 0.338D+00 0.853D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=1.72D-06 DE=-2.84D-10 OVMax= 3.60D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.56D-09 CP: 1.00D+00 1.08D+00 6.22D-01 4.44D-01 7.22D-01 CP: 1.24D+00 1.75D+00 2.65D+00 2.59D+00 1.37D+00 CP: 9.23D-01 8.31D-01 1.03D+00 1.27D+00 1.57D+00 CP: 1.19D+00 E= -5072.88507673600 Delta-E= 0.000000000156 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -5072.88507673670 IErMin=17 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-05 0.873D-04-0.277D-03-0.357D-03-0.107D-02-0.254D-02 Coeff-Com: -0.312D-02-0.222D-02 0.138D-01 0.126D-01-0.848D-03-0.436D-01 Coeff-Com: -0.135D+00-0.186D+00 0.207D-01 0.654D+00 0.673D+00 Coeff: -0.240D-05 0.873D-04-0.277D-03-0.357D-03-0.107D-02-0.254D-02 Coeff: -0.312D-02-0.222D-02 0.138D-01 0.126D-01-0.848D-03-0.436D-01 Coeff: -0.135D+00-0.186D+00 0.207D-01 0.654D+00 0.673D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=1.23D-06 DE= 1.56D-10 OVMax= 2.66D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 8.84D-10 CP: 1.00D+00 1.08D+00 6.22D-01 4.44D-01 7.22D-01 CP: 1.24D+00 1.75D+00 2.65D+00 2.59D+00 1.37D+00 CP: 9.31D-01 8.46D-01 1.07D+00 1.45D+00 1.88D+00 CP: 1.70D+00 9.67D-01 E= -5072.88507673722 Delta-E= -0.000000001222 Rises=F Damp=F DIIS: error= 1.72D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -5072.88507673722 IErMin=18 ErrMin= 1.72D-08 ErrMax= 1.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 8.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-05 0.783D-04-0.115D-03-0.177D-03-0.617D-03-0.155D-02 Coeff-Com: -0.213D-02-0.248D-02 0.673D-02 0.882D-02 0.462D-02-0.137D-01 Coeff-Com: -0.572D-01-0.107D+00-0.101D+00 0.138D+00 0.434D+00 0.694D+00 Coeff: -0.351D-05 0.783D-04-0.115D-03-0.177D-03-0.617D-03-0.155D-02 Coeff: -0.213D-02-0.248D-02 0.673D-02 0.882D-02 0.462D-02-0.137D-01 Coeff: -0.572D-01-0.107D+00-0.101D+00 0.138D+00 0.434D+00 0.694D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.61D-09 MaxDP=6.39D-07 DE=-1.22D-09 OVMax= 1.44D-06 SCF Done: E(RB3LYP) = -5072.88507674 A.U. after 18 cycles NFock= 18 Conv=0.16D-08 -V/T= 2.0158 KE= 4.994050504214D+03 PE=-4.948299486270D+04 EE= 2.066618626937D+04 Leave Link 502 at Tue Apr 1 22:11:01 2025, MaxMem= 4026531840 cpu: 7473.6 elap: 416.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 22:11:01 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75056 LenP2D= 218307. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 22:11:02 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 22:11:02 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 22:12:20 2025, MaxMem= 4026531840 cpu: 1418.3 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89204096D+01 1.16095794D+00-1.31524900D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001936277 -0.000040354 -0.001244592 2 1 -0.000575374 0.000127848 0.000881787 3 6 -0.001129438 -0.000485196 -0.001019946 4 1 0.000137583 -0.000124158 0.000069861 5 6 0.000456935 0.000128744 0.001102629 6 1 -0.000255240 0.000093018 -0.000084390 7 1 -0.000044494 -0.000078162 -0.000040472 8 6 -0.000458497 -0.000002409 -0.000507538 9 1 0.000179406 -0.000086113 0.000022844 10 1 -0.000421873 -0.000070347 0.000079690 11 16 0.000180238 0.000746239 -0.000602081 12 6 -0.000023431 0.000077611 0.000084705 13 1 0.000020262 0.000012150 0.000055610 14 1 -0.000053363 0.000053744 -0.000016959 15 1 -0.000023804 0.000018461 0.000030079 16 6 0.000899626 0.000542825 -0.002108194 17 8 -0.000673826 0.000168465 0.000553206 18 7 0.000103701 -0.000176028 -0.000207519 19 1 -0.000011453 0.000047445 0.000020115 20 6 0.000026585 -0.000049117 -0.000085588 21 1 0.000167402 -0.000017518 0.000137301 22 6 -0.000512305 -0.000159094 0.000107155 23 1 -0.000008221 -0.000101597 -0.000069136 24 1 0.000014882 -0.000043963 0.000050039 25 16 0.000211927 0.000329871 -0.000210193 26 6 -0.000762513 0.000302069 0.000692102 27 8 0.000360913 -0.000064793 -0.000190852 28 7 -0.000387623 -0.000108110 -0.000221018 29 1 -0.000059306 0.000074496 0.000241835 30 6 0.000363732 -0.000095611 0.000266695 31 1 -0.000094516 -0.000021738 -0.000047657 32 6 0.000088825 -0.000097296 -0.000105413 33 1 0.000032444 0.000023476 -0.000009001 34 1 0.000018107 0.000040688 -0.000027478 35 16 0.000146235 0.000237251 0.000111170 36 6 -0.000186372 -0.000117491 0.000229728 37 8 0.000002977 0.000108846 0.000069821 38 7 0.000022658 0.000147042 -0.000167694 39 1 -0.000031164 -0.000148586 -0.000026105 40 6 0.000279258 -0.000204875 -0.000104688 41 1 -0.000071058 -0.000006399 0.000017285 42 6 -0.000016659 0.000006208 0.000030008 43 1 -0.000002548 -0.000029859 0.000001829 44 1 0.000008420 0.000028039 -0.000029872 45 6 -0.000044040 0.000000955 -0.000038683 46 7 0.000002244 -0.000004328 0.000129110 47 1 0.000007667 -0.000000713 0.000017048 48 6 0.000102275 0.000116312 -0.000079879 49 1 -0.000007195 -0.000009163 -0.000015853 50 7 -0.000004842 -0.000249664 -0.000023302 51 6 -0.000025530 0.000096526 0.000070652 52 1 0.000012953 -0.000031496 -0.000003299 53 6 -0.000431108 0.000297059 -0.000350688 54 8 0.000041706 -0.000219031 0.000095908 55 26 -0.000077685 -0.000511728 0.000546927 56 6 -0.000175985 -0.000118069 -0.000002789 57 6 -0.000036714 0.000187052 -0.000073447 58 6 0.000015167 0.000014309 0.000167022 59 6 -0.000036094 0.000078377 0.000025012 60 7 -0.000031196 0.000245449 -0.000208393 61 6 0.000430052 -0.000288188 0.000099477 62 6 -0.000199186 0.000196156 0.000244940 63 6 0.000402698 -0.000072551 0.000037413 64 6 -0.000166209 0.000025642 0.000048373 65 6 -0.000524574 0.000344826 -0.000268688 66 6 -0.000194854 0.000271810 -0.000046748 67 6 0.000169566 -0.000821869 0.000087281 68 6 -0.000005910 0.000315112 0.000125858 69 8 -0.000308573 0.000082344 0.000131234 70 8 -0.000083629 0.000376750 0.001682873 71 7 -0.000081921 0.000062856 0.000032900 72 6 -0.000126476 -0.000102164 -0.000057588 73 6 0.000077613 0.000191828 0.000034231 74 6 0.000237822 -0.000042172 -0.000114915 75 6 0.000217230 -0.000096071 -0.000132953 76 6 0.000021827 0.000072774 0.000002652 77 6 -0.000289320 -0.000169212 0.000104202 78 6 0.000033708 0.000092097 0.000006963 79 7 0.000079877 -0.000020020 0.000083796 80 6 0.000326341 -0.000121458 -0.000328072 81 6 -0.000255587 0.000058560 0.000130360 82 6 0.000024513 0.000150539 -0.000008844 83 6 -0.000151187 -0.000066734 -0.000041795 84 6 0.000224967 0.000153874 -0.000281123 85 6 -0.000166549 -0.000276884 -0.000134804 86 6 0.000030113 0.000083159 -0.000061829 87 7 -0.000092824 0.000144028 -0.000131672 88 6 0.000144738 -0.000124732 0.000064771 89 6 0.000172346 0.000118933 0.000031272 90 6 -0.000119014 -0.000093060 0.000127014 91 6 0.000073577 -0.000141517 0.000000771 92 6 0.000007108 -0.000007421 0.000000392 93 6 -0.000045668 -0.000091833 0.000029236 94 6 -0.000230946 0.000222752 -0.000085582 95 6 0.000289327 0.000076565 -0.000209436 96 8 -0.000116446 -0.000169686 -0.000024431 97 8 -0.000296344 0.000115343 -0.000060769 98 1 -0.000004468 -0.000002221 -0.000006144 99 1 0.000003597 -0.000006176 -0.000006976 100 1 0.000006781 0.000015272 -0.000008715 101 1 -0.000246967 -0.000113532 0.000033152 102 1 -0.000048907 0.000036187 0.000268557 103 1 -0.000094824 0.000085985 0.000222197 104 1 0.000079793 0.000012892 -0.000016323 105 1 0.000033101 -0.000067064 0.000061084 106 1 -0.000050756 -0.000050629 -0.000006061 107 1 0.000337149 -0.000288689 0.000008087 108 1 0.000215855 0.000020284 0.000032677 109 1 -0.000081717 -0.000141279 0.000062607 110 1 0.000047178 0.000078164 0.000186537 111 1 0.000083744 -0.000065264 -0.000008356 112 1 0.000072201 -0.000014902 0.000008635 113 1 -0.000013317 -0.000018877 0.000043583 114 1 -0.000021418 0.000014088 -0.000017609 115 1 -0.000003765 -0.000033438 -0.000019706 116 1 0.000004303 -0.000028764 0.000007504 117 1 0.000014943 -0.000026051 0.000017214 118 1 -0.000137559 0.000002791 0.000096933 119 1 -0.000077214 -0.000166202 -0.000026189 120 1 0.000036736 0.000015844 -0.000010138 121 1 0.000028207 -0.000027099 0.000007435 122 1 0.000023945 -0.000048228 -0.000034998 123 1 0.000036851 0.000063862 0.000052927 124 1 0.000008065 0.000009271 -0.000000140 125 1 0.000019324 -0.000179459 -0.000049615 126 1 -0.000018727 0.000032813 0.000064106 127 1 0.000186754 0.000272558 -0.000091549 128 1 -0.000059941 -0.000001384 -0.000006847 129 1 0.000101354 0.000088241 -0.000044470 130 6 -0.000268625 -0.000684949 0.000436157 131 8 0.000616271 -0.000008092 -0.000115203 132 6 0.000323364 0.000347044 0.000206967 133 1 -0.000110782 -0.000260380 -0.000029424 134 1 -0.000109018 0.000004107 -0.000022768 135 1 0.000046363 0.000193966 -0.000133488 136 7 -0.001275115 -0.000207959 0.001486950 137 1 0.000883570 -0.000311305 -0.001383759 138 1 -0.000104550 0.000016907 -0.000140245 139 6 -0.000075888 0.000166369 0.000243687 140 8 0.000182794 -0.000073865 -0.000116289 141 6 -0.000061457 0.000088317 0.000121418 142 1 0.000004732 -0.000030978 -0.000016022 143 1 0.000031888 -0.000059904 -0.000011788 144 1 0.000004829 -0.000040606 -0.000084604 145 7 0.000204595 -0.000034830 -0.000008822 146 1 -0.000063155 0.000008979 -0.000164048 147 1 0.000054173 0.000090504 0.000040552 148 6 0.000685398 -0.000592703 -0.000513706 149 8 -0.000363132 0.000376572 -0.000036806 150 6 -0.000612592 -0.000421956 0.000471997 151 1 0.000244769 0.000056351 -0.000048074 152 1 0.000221101 0.000264839 -0.000303381 153 1 0.000083770 0.000243396 0.000003172 154 7 0.000383850 -0.000006634 0.000063651 155 1 -0.000059335 0.000030206 0.000068564 156 1 -0.000023266 0.000049665 0.000064698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108194 RMS 0.000298324 Leave Link 716 at Tue Apr 1 22:12:21 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004705904 RMS 0.000666810 Search for a local minimum. Step number 77 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66681D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 DE= -1.30D-04 DEPred=-2.13D-04 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.7933D+00 7.3040D-01 Trust test= 6.08D-01 RLast= 2.43D-01 DXMaxT set to 1.07D+00 ITU= 1 1 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 ITU= 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00094 0.00127 0.00164 0.00232 Eigenvalues --- 0.00259 0.00264 0.00268 0.00302 0.00328 Eigenvalues --- 0.00358 0.00402 0.00451 0.00478 0.00506 Eigenvalues --- 0.00532 0.00581 0.00633 0.00642 0.00696 Eigenvalues --- 0.00716 0.00749 0.00768 0.00782 0.00867 Eigenvalues --- 0.00874 0.00904 0.00971 0.01041 0.01078 Eigenvalues --- 0.01106 0.01208 0.01240 0.01293 0.01339 Eigenvalues --- 0.01360 0.01389 0.01406 0.01418 0.01439 Eigenvalues --- 0.01462 0.01469 0.01513 0.01540 0.01570 Eigenvalues --- 0.01595 0.01602 0.01627 0.01632 0.01658 Eigenvalues --- 0.01686 0.01737 0.01768 0.01843 0.01877 Eigenvalues --- 0.01911 0.01938 0.01942 0.01966 0.01982 Eigenvalues --- 0.01987 0.02012 0.02028 0.02054 0.02073 Eigenvalues --- 0.02074 0.02117 0.02142 0.02149 0.02150 Eigenvalues --- 0.02160 0.02200 0.02232 0.02264 0.02265 Eigenvalues --- 0.02283 0.02332 0.02469 0.02494 0.02627 Eigenvalues --- 0.02724 0.02802 0.02860 0.02930 0.02956 Eigenvalues --- 0.03103 0.03168 0.03276 0.03421 0.03488 Eigenvalues --- 0.03656 0.03702 0.03729 0.03816 0.03899 Eigenvalues --- 0.04059 0.04172 0.04220 0.04343 0.04406 Eigenvalues --- 0.04598 0.04666 0.04756 0.04772 0.04848 Eigenvalues --- 0.04880 0.05012 0.05031 0.05056 0.05073 Eigenvalues --- 0.05182 0.05227 0.05316 0.05352 0.05354 Eigenvalues --- 0.05425 0.05463 0.05511 0.05636 0.05668 Eigenvalues --- 0.05676 0.05689 0.05731 0.05793 0.05841 Eigenvalues --- 0.05971 0.06096 0.06150 0.06276 0.06486 Eigenvalues --- 0.06665 0.06785 0.06854 0.06920 0.06959 Eigenvalues --- 0.06992 0.07027 0.07041 0.07071 0.07073 Eigenvalues --- 0.07087 0.07173 0.07181 0.07182 0.07250 Eigenvalues --- 0.07257 0.07364 0.07473 0.07514 0.07549 Eigenvalues --- 0.07617 0.07784 0.08051 0.08240 0.08437 Eigenvalues --- 0.08961 0.09113 0.09254 0.09447 0.09668 Eigenvalues --- 0.09783 0.09880 0.09993 0.10067 0.10410 Eigenvalues --- 0.10456 0.10947 0.11271 0.11647 0.11689 Eigenvalues --- 0.11878 0.12233 0.12816 0.13042 0.13286 Eigenvalues --- 0.13333 0.13505 0.13610 0.13723 0.13989 Eigenvalues --- 0.14159 0.14305 0.14414 0.14569 0.15261 Eigenvalues --- 0.15410 0.15545 0.15633 0.15767 0.15827 Eigenvalues --- 0.15874 0.15891 0.15914 0.15955 0.15975 Eigenvalues --- 0.15985 0.15986 0.15991 0.15995 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16015 0.16023 0.16027 0.16037 0.16052 Eigenvalues --- 0.16071 0.16075 0.16101 0.16130 0.16172 Eigenvalues --- 0.16229 0.16261 0.16310 0.16373 0.16475 Eigenvalues --- 0.16853 0.17011 0.17191 0.17701 0.17869 Eigenvalues --- 0.18073 0.18335 0.18528 0.18847 0.18972 Eigenvalues --- 0.19085 0.19367 0.19478 0.19626 0.20024 Eigenvalues --- 0.20174 0.20487 0.20749 0.21110 0.21326 Eigenvalues --- 0.21796 0.21956 0.22428 0.22611 0.22740 Eigenvalues --- 0.22891 0.22949 0.23053 0.23113 0.23183 Eigenvalues --- 0.23443 0.23548 0.23586 0.23688 0.23729 Eigenvalues --- 0.23820 0.23908 0.24008 0.24222 0.24292 Eigenvalues --- 0.24377 0.24448 0.24571 0.24645 0.24754 Eigenvalues --- 0.24808 0.24876 0.24899 0.24907 0.24916 Eigenvalues --- 0.24930 0.24977 0.24986 0.24989 0.25003 Eigenvalues --- 0.25030 0.25053 0.25096 0.25209 0.25344 Eigenvalues --- 0.25459 0.25767 0.25950 0.26198 0.26335 Eigenvalues --- 0.26550 0.27158 0.27307 0.27484 0.27697 Eigenvalues --- 0.27903 0.28123 0.28318 0.28434 0.28498 Eigenvalues --- 0.28650 0.28705 0.28741 0.29028 0.29668 Eigenvalues --- 0.29831 0.30359 0.30494 0.30605 0.30735 Eigenvalues --- 0.31369 0.31644 0.31808 0.31939 0.32053 Eigenvalues --- 0.32403 0.32447 0.32517 0.32526 0.32775 Eigenvalues --- 0.32800 0.33414 0.33557 0.33781 0.33799 Eigenvalues --- 0.33866 0.33888 0.33894 0.33926 0.33945 Eigenvalues --- 0.33954 0.33961 0.33975 0.33987 0.34014 Eigenvalues --- 0.34016 0.34071 0.34083 0.34135 0.34164 Eigenvalues --- 0.34170 0.34188 0.34210 0.34225 0.34237 Eigenvalues --- 0.34246 0.34267 0.34281 0.34327 0.34335 Eigenvalues --- 0.34343 0.34353 0.34357 0.34368 0.34375 Eigenvalues --- 0.34380 0.34391 0.34406 0.34421 0.34424 Eigenvalues --- 0.34433 0.34442 0.34450 0.34461 0.34466 Eigenvalues --- 0.34509 0.34522 0.34526 0.34550 0.34569 Eigenvalues --- 0.34607 0.34622 0.34675 0.34712 0.34734 Eigenvalues --- 0.34769 0.34827 0.34948 0.35004 0.35060 Eigenvalues --- 0.35352 0.35514 0.35587 0.35615 0.35722 Eigenvalues --- 0.35914 0.36141 0.36309 0.36369 0.37008 Eigenvalues --- 0.37392 0.37601 0.38069 0.38568 0.39031 Eigenvalues --- 0.39393 0.39629 0.40861 0.41084 0.41756 Eigenvalues --- 0.41924 0.42182 0.43124 0.43835 0.44162 Eigenvalues --- 0.44697 0.44886 0.45210 0.45315 0.45397 Eigenvalues --- 0.45471 0.45804 0.45944 0.45998 0.46091 Eigenvalues --- 0.46134 0.46423 0.47200 0.47763 0.48412 Eigenvalues --- 0.48519 0.48672 0.48958 0.49032 0.49309 Eigenvalues --- 0.49959 0.50486 0.51315 0.51388 0.52113 Eigenvalues --- 0.52610 0.52654 0.53026 0.53673 0.54295 Eigenvalues --- 0.55593 0.58551 0.60064 0.64430 0.66571 Eigenvalues --- 0.75614 0.78223 0.79624 0.82681 0.84875 Eigenvalues --- 0.88185 0.88387 0.89961 0.91235 0.91294 Eigenvalues --- 0.92056 0.92567 0.93223 1.49204 2.87128 Eigenvalues --- 5.00598 27.10307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 RFO step: Lambda=-2.16356075D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.30D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4645924368D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 3.27D-03 Info= 0 Equed=N FErr= 6.04D-15 BErr= 8.39D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.04016 0.23291 -0.27307 Iteration 1 RMS(Cart)= 0.01031704 RMS(Int)= 0.00004672 Iteration 2 RMS(Cart)= 0.00006386 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 ITry= 1 IFail=0 DXMaxC= 7.46D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95855 -0.00095 0.00052 -0.00041 0.00011 1.95867 R2 2.74712 0.00120 0.00025 0.00039 0.00063 2.74775 R3 2.58615 0.00029 0.00006 0.00040 0.00046 2.58662 R4 2.06274 -0.00008 -0.00001 -0.00005 -0.00006 2.06268 R5 2.92283 -0.00150 0.00037 -0.00065 -0.00028 2.92254 R6 2.92852 0.00105 -0.00040 0.00041 0.00000 2.92853 R7 2.07106 -0.00007 0.00013 -0.00018 -0.00005 2.07101 R8 2.07202 -0.00001 -0.00005 -0.00001 -0.00006 2.07196 R9 2.89191 0.00020 0.00007 0.00016 0.00022 2.89213 R10 2.06292 0.00014 -0.00010 0.00023 0.00013 2.06305 R11 2.05986 -0.00035 0.00021 -0.00065 -0.00044 2.05942 R12 3.48380 0.00164 0.00012 0.00079 0.00091 3.48471 R13 3.45046 0.00003 -0.00013 0.00019 0.00006 3.45053 R14 4.80792 -0.00009 0.00014 0.00007 0.00021 4.80813 R15 2.06582 -0.00003 0.00002 -0.00009 -0.00008 2.06574 R16 2.06388 0.00004 -0.00005 0.00012 0.00007 2.06395 R17 2.06596 -0.00004 0.00004 -0.00006 -0.00001 2.06595 R18 2.32581 0.00064 0.00027 0.00023 0.00050 2.32631 R19 2.57478 0.00028 -0.00088 -0.00010 -0.00098 2.57379 R20 1.91949 -0.00002 0.00015 -0.00021 -0.00007 1.91942 R21 2.76286 -0.00001 -0.00006 -0.00011 -0.00017 2.76269 R22 2.59773 0.00009 -0.00001 -0.00022 -0.00023 2.59750 R23 2.06878 -0.00009 0.00008 -0.00013 -0.00005 2.06873 R24 2.91741 0.00035 -0.00016 0.00055 0.00039 2.91780 R25 2.90667 0.00010 0.00003 -0.00014 -0.00011 2.90656 R26 2.06928 0.00002 -0.00007 0.00011 0.00004 2.06932 R27 2.06744 0.00006 -0.00003 0.00008 0.00005 2.06749 R28 3.46130 0.00014 0.00016 -0.00002 0.00015 3.46144 R29 3.59232 -0.00011 0.00025 -0.00113 -0.00088 3.59144 R30 2.33312 -0.00024 -0.00006 -0.00007 -0.00013 2.33300 R31 2.54747 0.00022 0.00011 -0.00005 0.00007 2.54754 R32 1.91319 -0.00002 0.00000 0.00015 0.00015 1.91333 R33 2.74486 0.00022 -0.00019 0.00026 0.00006 2.74492 R34 2.58462 0.00012 -0.00011 0.00006 -0.00006 2.58456 R35 2.07058 -0.00007 0.00009 -0.00017 -0.00008 2.07051 R36 2.90733 -0.00006 0.00022 -0.00029 -0.00007 2.90726 R37 2.91243 -0.00024 0.00010 -0.00046 -0.00036 2.91207 R38 2.06765 -0.00001 -0.00005 -0.00004 -0.00008 2.06756 R39 2.06632 -0.00004 0.00001 -0.00004 -0.00004 2.06628 R40 3.47911 0.00016 0.00009 0.00044 0.00053 3.47964 R41 3.56996 0.00023 -0.00027 0.00083 0.00056 3.57052 R42 2.33606 0.00001 0.00000 -0.00002 -0.00002 2.33603 R43 2.56240 0.00015 -0.00003 0.00024 0.00020 2.56260 R44 1.93271 -0.00004 0.00004 -0.00014 -0.00010 1.93261 R45 2.75738 -0.00004 0.00012 -0.00013 -0.00001 2.75737 R46 2.06777 -0.00001 -0.00001 0.00003 0.00002 2.06780 R47 2.91309 -0.00025 -0.00003 -0.00018 -0.00021 2.91288 R48 2.91979 0.00006 -0.00002 0.00020 0.00018 2.91997 R49 2.06241 -0.00002 0.00004 -0.00006 -0.00002 2.06239 R50 2.07585 0.00001 0.00001 0.00003 0.00004 2.07589 R51 2.82784 -0.00015 0.00002 -0.00011 -0.00008 2.82776 R52 2.62420 -0.00005 0.00006 0.00006 0.00012 2.62431 R53 2.59448 -0.00007 -0.00003 -0.00000 -0.00004 2.59445 R54 1.90667 0.00001 -0.00001 -0.00000 -0.00001 1.90666 R55 2.57198 0.00003 0.00007 -0.00004 0.00003 2.57201 R56 2.04002 0.00001 0.00001 0.00003 0.00004 2.04006 R57 2.49412 0.00009 -0.00003 -0.00006 -0.00009 2.49403 R58 2.60640 -0.00014 -0.00007 0.00009 0.00002 2.60643 R59 3.84684 -0.00003 -0.00055 0.00023 -0.00033 3.84651 R60 2.03881 -0.00003 -0.00003 0.00001 -0.00002 2.03879 R61 2.33269 -0.00019 0.00013 -0.00024 -0.00012 2.33257 R62 2.56768 0.00033 -0.00027 0.00072 0.00045 2.56813 R63 3.82994 -0.00094 -0.00027 -0.00010 -0.00038 3.82956 R64 3.86071 -0.00040 0.00002 -0.00025 -0.00024 3.86047 R65 3.84132 0.00017 -0.00022 0.00019 -0.00003 3.84129 R66 3.81010 0.00037 -0.00001 0.00017 0.00015 3.81025 R67 2.63925 -0.00081 0.00019 -0.00006 0.00013 2.63938 R68 2.63352 -0.00132 -0.00010 -0.00023 -0.00033 2.63318 R69 2.06113 -0.00022 -0.00003 -0.00021 -0.00025 2.06089 R70 2.62043 0.00077 0.00003 0.00012 0.00015 2.62058 R71 2.64581 0.00079 -0.00002 0.00011 0.00009 2.64589 R72 2.04977 -0.00007 0.00009 -0.00016 -0.00006 2.04970 R73 2.64126 -0.00014 -0.00009 -0.00008 -0.00017 2.64109 R74 2.63580 -0.00024 0.00017 -0.00003 0.00014 2.63594 R75 2.05136 -0.00016 0.00011 -0.00028 -0.00017 2.05119 R76 2.64317 -0.00025 -0.00014 -0.00022 -0.00035 2.64282 R77 2.62451 -0.00007 0.00018 0.00009 0.00027 2.62478 R78 2.05011 0.00000 0.00001 0.00002 0.00004 2.05014 R79 2.58872 -0.00010 0.00009 -0.00006 0.00003 2.58875 R80 2.59965 -0.00046 -0.00004 0.00013 0.00010 2.59975 R81 2.76983 -0.00253 -0.00038 -0.00039 -0.00077 2.76907 R82 2.58574 0.00109 0.00026 0.00014 0.00040 2.58614 R83 2.84461 0.00010 -0.00007 0.00027 0.00020 2.84481 R84 2.76051 0.00129 -0.00061 0.00068 0.00007 2.76059 R85 2.83807 0.00017 0.00004 0.00027 0.00031 2.83838 R86 2.07172 0.00012 0.00013 0.00006 0.00019 2.07191 R87 2.07294 -0.00011 0.00012 -0.00028 -0.00017 2.07277 R88 2.08078 -0.00009 0.00010 -0.00024 -0.00014 2.08064 R89 2.92458 0.00083 -0.00032 0.00039 0.00006 2.92465 R90 2.06884 0.00006 -0.00012 0.00015 0.00003 2.06887 R91 2.07226 0.00005 0.00009 0.00007 0.00015 2.07241 R92 2.92943 -0.00134 0.00017 -0.00035 -0.00018 2.92925 R93 2.07504 0.00001 -0.00004 0.00005 0.00001 2.07505 R94 2.06733 -0.00007 0.00005 -0.00021 -0.00016 2.06717 R95 2.35842 -0.00025 0.00022 -0.00012 0.00010 2.35852 R96 2.42683 0.00046 -0.00010 -0.00008 -0.00018 2.42665 R97 2.59064 0.00025 0.00009 -0.00007 0.00002 2.59066 R98 2.59006 -0.00051 -0.00002 0.00000 -0.00002 2.59004 R99 2.73181 0.00036 0.00000 0.00016 0.00016 2.73197 R100 2.61025 0.00025 0.00010 -0.00009 0.00001 2.61026 R101 2.83968 -0.00002 0.00006 -0.00007 -0.00001 2.83967 R102 2.75484 -0.00036 -0.00014 -0.00022 -0.00036 2.75448 R103 2.82650 0.00006 0.00001 0.00007 0.00007 2.82657 R104 2.06963 0.00005 0.00003 0.00013 0.00016 2.06979 R105 2.07851 -0.00003 0.00002 -0.00006 -0.00004 2.07847 R106 2.06830 -0.00005 -0.00005 -0.00007 -0.00012 2.06817 R107 2.90164 -0.00004 0.00005 -0.00004 0.00001 2.90166 R108 2.06450 -0.00001 0.00004 -0.00003 0.00002 2.06452 R109 2.06612 0.00003 -0.00004 0.00009 0.00005 2.06617 R110 2.06985 0.00001 -0.00002 0.00000 -0.00002 2.06984 R111 2.07271 -0.00003 0.00004 -0.00001 0.00003 2.07275 R112 2.59583 0.00012 -0.00002 0.00005 0.00003 2.59585 R113 2.58035 -0.00001 0.00003 0.00007 0.00010 2.58045 R114 2.73623 0.00024 -0.00018 0.00083 0.00066 2.73688 R115 2.60411 -0.00036 -0.00012 -0.00016 -0.00027 2.60384 R116 2.83890 0.00016 0.00004 0.00027 0.00031 2.83921 R117 2.75938 0.00007 0.00009 -0.00027 -0.00018 2.75920 R118 2.83306 -0.00026 -0.00007 -0.00025 -0.00032 2.83275 R119 2.07819 -0.00025 0.00001 -0.00043 -0.00042 2.07777 R120 2.07764 -0.00010 0.00014 -0.00021 -0.00007 2.07757 R121 2.06419 0.00025 0.00000 0.00037 0.00037 2.06456 R122 2.90312 -0.00005 0.00002 -0.00007 -0.00004 2.90307 R123 2.06254 -0.00001 0.00001 -0.00002 -0.00001 2.06253 R124 2.06662 -0.00003 0.00006 -0.00011 -0.00005 2.06657 R125 2.06994 0.00001 -0.00001 0.00001 0.00000 2.06994 R126 2.07261 -0.00001 0.00004 0.00000 0.00005 2.07265 R127 2.58739 0.00039 -0.00022 -0.00010 -0.00032 2.58707 R128 2.59157 -0.00076 0.00029 0.00025 0.00054 2.59211 R129 2.75640 0.00006 -0.00016 -0.00000 -0.00016 2.75624 R130 2.58493 -0.00022 0.00005 -0.00008 -0.00003 2.58490 R131 2.83476 -0.00002 0.00004 -0.00005 -0.00001 2.83475 R132 2.77336 -0.00030 0.00010 0.00013 0.00023 2.77358 R133 2.83959 -0.00026 0.00018 -0.00001 0.00018 2.83977 R134 2.07804 -0.00001 0.00002 0.00002 0.00003 2.07807 R135 2.07695 -0.00001 0.00002 -0.00001 0.00001 2.07696 R136 2.06745 -0.00001 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3.10365 0.00000 0.00033 0.00122 0.00156 3.10521 D387 -1.09636 0.00002 0.00013 0.00136 0.00149 -1.09487 D388 0.98566 0.00002 0.00018 0.00142 0.00160 0.98726 D389 0.04241 0.00005 0.00010 0.00218 0.00228 0.04469 D390 -3.08386 0.00009 0.00050 0.00214 0.00264 -3.08122 D391 3.13422 0.00009 0.00005 0.00144 0.00149 3.13571 D392 0.00795 0.00013 0.00045 0.00140 0.00185 0.00980 D393 -0.10488 -0.00038 -0.00122 0.00185 0.00063 -0.10425 D394 3.07206 0.00000 -0.00092 0.00043 -0.00049 3.07157 D395 3.08732 -0.00041 -0.00119 0.00262 0.00144 3.08876 D396 -0.01892 -0.00002 -0.00088 0.00120 0.00031 -0.01861 D397 -3.12000 -0.00016 0.00056 -0.00365 -0.00308 -3.12309 D398 0.02762 -0.00003 -0.00026 -0.00070 -0.00095 0.02667 D399 0.00646 -0.00020 0.00017 -0.00360 -0.00343 0.00303 D400 -3.12909 -0.00008 -0.00065 -0.00065 -0.00130 -3.13039 D401 -0.01701 0.00018 -0.00068 0.00405 0.00337 -0.01364 D402 3.12249 0.00029 -0.00232 0.00242 0.00011 3.12261 D403 3.11821 0.00005 0.00019 0.00093 0.00112 3.11933 D404 -0.02547 0.00015 -0.00145 -0.00069 -0.00213 -0.02760 D405 -1.00254 -0.00007 0.00037 -0.00099 -0.00063 -1.00317 D406 1.09150 -0.00007 0.00034 -0.00095 -0.00061 1.09088 D407 -3.10375 -0.00007 0.00032 -0.00101 -0.00069 -3.10444 D408 2.14645 0.00008 -0.00064 0.00262 0.00198 2.14843 D409 -2.04270 0.00009 -0.00066 0.00266 0.00200 -2.04070 D410 0.04524 0.00009 -0.00069 0.00261 0.00192 0.04715 D411 -3.08343 0.00029 0.00131 -0.00483 -0.00353 -3.08696 D412 0.02316 -0.00010 0.00100 -0.00344 -0.00244 0.02072 D413 0.06017 0.00019 0.00287 -0.00327 -0.00039 0.05978 D414 -3.11643 -0.00020 0.00257 -0.00187 0.00070 -3.11573 D415 1.88823 -0.00017 0.00188 -0.01010 -0.00823 1.88001 D416 -2.32331 -0.00021 0.00207 -0.00808 -0.00601 -2.32932 D417 -0.27936 -0.00012 0.00173 -0.00849 -0.00676 -0.28612 D418 -1.25583 -0.00004 -0.00006 -0.01203 -0.01209 -1.26793 D419 0.81581 -0.00008 0.00013 -0.01000 -0.00987 0.80594 D420 2.85976 0.00000 -0.00021 -0.01042 -0.01063 2.84913 D421 1.83817 -0.00030 -0.00504 -0.00034 -0.00538 1.83279 D422 -2.34666 -0.00012 -0.00662 -0.00086 -0.00748 -2.35414 D423 -0.31199 -0.00017 -0.00592 -0.00157 -0.00748 -0.31948 D424 -0.28029 -0.00014 -0.00553 -0.00153 -0.00706 -0.28735 D425 1.81806 0.00004 -0.00711 -0.00204 -0.00915 1.80891 D426 -2.43045 -0.00001 -0.00641 -0.00275 -0.00916 -2.43961 D427 -2.29857 -0.00021 -0.00519 -0.00146 -0.00664 -2.30521 D428 -0.20022 -0.00003 -0.00677 -0.00197 -0.00874 -0.20896 D429 1.83445 -0.00008 -0.00606 -0.00268 -0.00874 1.82571 D430 -3.06019 -0.00007 0.01219 -0.02031 -0.00812 -3.06830 D431 0.08783 -0.00022 0.01301 -0.01953 -0.00652 0.08131 D432 1.09401 0.00003 0.01297 -0.01840 -0.00543 1.08858 D433 -2.04116 -0.00012 0.01379 -0.01762 -0.00383 -2.04499 D434 -0.88103 -0.00002 0.01307 -0.01896 -0.00589 -0.88692 D435 2.26699 -0.00017 0.01388 -0.01818 -0.00430 2.26269 D436 -3.06313 -0.00003 -0.00634 0.01618 0.00984 -3.05329 D437 -0.97798 -0.00011 -0.00473 0.01410 0.00937 -0.96861 D438 1.10141 -0.00023 -0.00540 0.01550 0.01011 1.11152 D439 0.07000 0.00024 -0.00782 0.02504 0.01721 0.08722 D440 2.15516 0.00016 -0.00621 0.02296 0.01674 2.17190 D441 -2.04864 0.00004 -0.00688 0.02436 0.01748 -2.03116 D442 -2.35012 0.00004 -0.00103 -0.00242 -0.00345 -2.35357 D443 -0.22084 0.00000 -0.00090 -0.00240 -0.00330 -0.22414 D444 1.89418 -0.00004 -0.00082 -0.00242 -0.00324 1.89094 D445 0.77954 -0.00001 -0.00095 0.00673 0.00578 0.78532 D446 2.90882 -0.00005 -0.00082 0.00675 0.00593 2.91474 D447 -1.25935 -0.00009 -0.00074 0.00673 0.00599 -1.25336 D448 -1.18549 -0.00028 0.00141 0.00196 0.00337 -1.18212 D449 0.90576 -0.00006 0.00054 0.00210 0.00264 0.90840 D450 3.00422 -0.00002 0.00097 0.00394 0.00492 3.00914 D451 1.93950 -0.00017 -0.00152 0.00046 -0.00107 1.93844 D452 -2.25243 0.00005 -0.00239 0.00059 -0.00179 -2.25422 D453 -0.15397 0.00009 -0.00196 0.00244 0.00048 -0.15349 Item Value Threshold Converged? Maximum Force 0.004706 0.002500 NO RMS Force 0.000667 0.001667 YES Maximum Displacement 0.074585 0.010000 NO RMS Displacement 0.010317 0.006667 NO Predicted change in Energy=-1.073767D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 22:12:21 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.682923 -1.645937 2.805880 2 1 0 16.324724 -2.177783 2.189825 3 6 0 14.918996 -0.601201 2.143159 4 1 0 14.430365 0.007213 2.906375 5 6 0 15.818058 0.243087 1.210065 6 1 0 16.155547 -0.422333 0.407331 7 1 0 15.199172 1.017575 0.741756 8 6 0 17.105965 0.822770 1.799594 9 1 0 17.546841 0.116855 2.506112 10 1 0 17.821949 0.972945 0.991834 11 16 0 17.042980 2.416135 2.725694 12 6 0 16.207726 3.485654 1.503999 13 1 0 15.156769 3.203350 1.400287 14 1 0 16.275141 4.507368 1.884058 15 1 0 16.712600 3.433874 0.535689 16 6 0 13.796439 -1.167909 1.237452 17 8 0 12.684653 -0.644420 1.164458 18 7 0 21.435407 10.762381 0.042375 19 1 0 21.231343 10.698609 -0.950582 20 6 0 21.179132 9.526325 0.779800 21 1 0 20.186635 9.550270 1.241101 22 6 0 21.286609 8.324885 -0.184058 23 1 0 22.297874 8.279267 -0.601630 24 1 0 21.107920 7.395095 0.364163 25 16 0 20.126641 8.373313 -1.600854 26 6 0 22.167325 9.298305 1.936169 27 8 0 21.778342 8.717072 2.953527 28 7 0 21.381939 9.415851 6.190816 29 1 0 20.419726 9.402341 5.876008 30 6 0 21.817855 8.335096 7.057907 31 1 0 22.069821 8.730851 8.048045 32 6 0 20.731581 7.252041 7.175563 33 1 0 20.560051 6.782836 6.202169 34 1 0 21.082523 6.484679 7.870961 35 16 0 19.123651 7.947112 7.743005 36 6 0 23.118999 7.677294 6.558905 37 8 0 23.975999 7.288264 7.360365 38 7 0 23.224527 7.511223 5.217187 39 1 0 22.584399 7.995496 4.583454 40 6 0 24.446233 6.964774 4.635887 41 1 0 24.829480 6.230699 5.351146 42 6 0 24.201832 6.299377 3.267123 43 1 0 23.879428 7.063411 2.557617 44 1 0 25.173022 5.941365 2.899223 45 6 0 23.200482 5.187412 3.265070 46 7 0 23.515007 3.863836 3.543968 47 1 0 24.427564 3.499595 3.773251 48 6 0 22.379721 3.121531 3.431894 49 1 0 22.333716 2.054081 3.586376 50 7 0 21.358786 3.890916 3.103910 51 6 0 21.853757 5.173979 2.998484 52 1 0 21.211924 6.005497 2.752284 53 6 0 25.456064 8.129677 4.531820 54 8 0 25.629420 8.784615 3.500024 55 26 0 19.446907 3.240543 2.849090 56 6 0 20.387965 0.023874 3.596605 57 6 0 20.023595 2.621084 -0.458443 58 6 0 18.529451 6.464566 2.090441 59 6 0 18.875996 3.841645 6.148297 60 7 0 20.096864 1.645339 1.781548 61 6 0 20.332365 0.378574 2.246840 62 6 0 20.522327 -0.565247 1.142168 63 6 0 20.469178 0.182394 -0.002853 64 6 0 20.206184 1.557887 0.412963 65 6 0 20.586857 -0.312619 -1.416056 66 6 0 20.582280 -2.062279 1.288993 67 6 0 19.189184 -2.686247 1.544307 68 6 0 18.238817 -2.769349 0.322555 69 8 0 18.722133 -2.860744 -0.824505 70 8 0 16.990233 -2.787715 0.622036 71 7 0 19.304031 4.347973 1.138382 72 6 0 19.615614 3.918480 -0.125687 73 6 0 19.431804 4.980620 -1.089071 74 6 0 18.992446 6.078896 -0.375827 75 6 0 18.926388 5.660066 1.018750 76 6 0 19.683516 4.857123 -2.565370 77 6 0 18.636270 7.442553 -0.876690 78 6 0 17.549777 7.472709 -1.961289 79 7 0 18.770544 4.833508 3.915371 80 6 0 18.467108 6.082425 3.430507 81 6 0 18.103656 6.976788 4.510126 82 6 0 18.180725 6.234548 5.668458 83 6 0 18.614098 4.898281 5.270347 84 6 0 17.788078 8.433513 4.321162 85 6 0 17.922362 6.644619 7.086966 86 6 0 16.507651 7.180197 7.354892 87 7 0 19.610410 2.150213 4.537258 88 6 0 19.349883 2.580460 5.810529 89 6 0 19.658502 1.535762 6.780421 90 6 0 20.117044 0.459036 6.072280 91 6 0 20.062867 0.861301 4.661805 92 6 0 19.474991 1.672314 8.262964 93 6 0 20.592244 -0.869423 6.589588 94 6 0 19.638883 -2.066834 6.341598 95 6 0 20.095536 -3.048771 5.199869 96 8 0 19.282851 -3.967030 4.946975 97 8 0 21.221823 -2.820501 4.668628 98 1 0 20.038255 2.522709 8.673856 99 1 0 18.420097 1.829247 8.528574 100 1 0 19.810094 0.770762 8.784350 101 1 0 18.597165 8.937411 3.773091 102 1 0 16.867635 8.584970 3.739324 103 1 0 17.669654 8.950578 5.276265 104 1 0 20.503243 4.160644 -2.771802 105 1 0 18.802353 4.479397 -3.104451 106 1 0 19.955495 5.821823 -3.004866 107 1 0 20.127401 -1.305303 -1.490786 108 1 0 20.069241 0.347731 -2.122544 109 1 0 21.636529 -0.376412 -1.742222 110 1 0 19.550795 -2.667862 7.257054 111 1 0 18.622131 -1.726285 6.113318 112 1 0 16.288813 8.073931 6.763901 113 1 0 15.778838 6.408852 7.083438 114 1 0 16.373381 7.425395 8.415467 115 1 0 17.853829 6.923457 -2.856460 116 1 0 16.643817 6.998307 -1.569011 117 1 0 17.306104 8.502010 -2.251538 118 1 0 19.337098 -3.704498 1.927769 119 1 0 18.690511 -2.157628 2.361925 120 1 0 21.534417 -1.147629 6.099027 121 1 0 20.797462 -0.761939 7.663187 122 1 0 20.994450 -2.506113 0.377009 123 1 0 21.224580 -2.340350 2.133276 124 1 0 18.708734 4.014946 7.206113 125 1 0 18.247768 7.490175 1.873719 126 1 0 20.176809 2.412882 -1.511845 127 1 0 20.698035 -0.991864 3.844568 128 1 0 18.071223 5.782097 7.738996 129 1 0 18.293588 8.062961 -0.045297 130 6 0 15.230658 -2.222517 3.961979 131 8 0 14.307716 -1.753314 4.631869 132 6 0 15.959967 -3.498763 4.359186 133 1 0 15.461617 -3.917485 5.237035 134 1 0 15.921196 -4.224874 3.537659 135 1 0 17.024701 -3.352891 4.589273 136 7 0 14.164648 -2.244001 0.488139 137 1 0 15.141991 -2.552219 0.408786 138 1 0 13.501738 -2.547109 -0.210832 139 6 0 21.220132 11.983354 0.635865 140 8 0 21.067370 12.114119 1.843240 141 6 0 21.187416 13.173516 -0.313992 142 1 0 21.784584 13.982844 0.114714 143 1 0 21.557816 12.940759 -1.317152 144 1 0 20.155541 13.533834 -0.395072 145 7 0 23.446263 9.659772 1.710275 146 1 0 24.184297 9.433372 2.382056 147 1 0 23.675615 10.183420 0.878463 148 6 0 22.132939 10.549822 6.046991 149 8 0 23.268835 10.629849 6.511615 150 6 0 21.472322 11.667066 5.258185 151 1 0 21.354649 11.392779 4.204342 152 1 0 20.474997 11.891921 5.656171 153 1 0 22.098236 12.558156 5.323224 154 7 0 26.118473 8.380205 5.691701 155 1 0 25.696989 8.010177 6.544769 156 1 0 26.561075 9.289368 5.755790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0337416 0.0148551 0.0133076 Leave Link 202 at Tue Apr 1 22:12:21 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18748.4985407853 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 22:12:21 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75057 LenP2D= 218280. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1309 1316 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 22:12:25 2025, MaxMem= 4026531840 cpu: 61.6 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 22:12:25 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.003546 0.007470 0.005370 Rot= 1.000000 0.000008 -0.000065 0.000105 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98291212827 Leave Link 401 at Tue Apr 1 22:12:35 2025, MaxMem= 4026531840 cpu: 188.1 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88360259418 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88360259418 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-04 BMatP= 8.81D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.801 Goal= None Shift= 0.000 GapD= 0.801 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.04D-05 MaxDP=4.41D-03 OVMax= 5.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.04D-05 CP: 1.00D+00 E= -5072.88514248859 Delta-E= -0.001539894416 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88514248859 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 8.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.581D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.580D-01 0.106D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.11D-06 MaxDP=8.30D-04 DE=-1.54D-03 OVMax= 3.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.89D-06 CP: 1.00D+00 1.05D+00 E= -5072.88512869040 Delta-E= 0.000013798192 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88514248859 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 Coeff-Com: -0.484D-01 0.674D+00 0.375D+00 Coeff-En: 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.205D-01 0.649D+00 0.371D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=6.23D-04 DE= 1.38D-05 OVMax= 3.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 1.07D+00 2.76D-01 E= -5072.88516057509 Delta-E= -0.000031884691 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88516057509 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.231D-01 0.283D+00 0.284D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.215D+00 0.785D+00 Coeff: -0.230D-01 0.283D+00 0.284D+00 0.456D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=3.04D-04 DE=-3.19D-05 OVMax= 1.96D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.07D+00 4.73D-01 3.94D-01 E= -5072.88516714941 Delta-E= -0.000006574322 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88516714941 IErMin= 5 ErrMin= 3.90D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 6.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-02 0.990D-01 0.154D+00 0.352D+00 0.404D+00 Coeff: -0.900D-02 0.990D-01 0.154D+00 0.352D+00 0.404D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.07D-04 DE=-6.57D-06 OVMax= 6.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 1.00D+00 1.07D+00 4.41D-01 5.62D-01 5.29D-01 E= -5072.88516859940 Delta-E= -0.000001449989 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88516859940 IErMin= 6 ErrMin= 8.20D-06 ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.226D-01 0.592D-01 0.163D+00 0.260D+00 0.497D+00 Coeff: -0.254D-02 0.226D-01 0.592D-01 0.163D+00 0.260D+00 0.497D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=8.44D-05 DE=-1.45D-06 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 1.00D+00 1.07D+00 4.52D-01 5.74D-01 5.95D-01 CP: 6.24D-01 E= -5072.88516864997 Delta-E= -0.000000050564 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88516864997 IErMin= 6 ErrMin= 8.20D-06 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-03 0.105D-02 0.237D-01 0.801D-01 0.157D+00 0.440D+00 Coeff-Com: 0.298D+00 Coeff: -0.582D-03 0.105D-02 0.237D-01 0.801D-01 0.157D+00 0.440D+00 Coeff: 0.298D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=6.32D-05 DE=-5.06D-08 OVMax= 9.57D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.07D+00 4.56D-01 5.75D-01 6.05D-01 CP: 7.12D-01 5.12D-01 E= -5072.88516869862 Delta-E= -0.000000048654 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88516869862 IErMin= 8 ErrMin= 5.38D-06 ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-03-0.950D-02-0.178D-02 0.106D-01 0.472D-01 0.232D+00 Coeff-Com: 0.302D+00 0.419D+00 Coeff: 0.527D-03-0.950D-02-0.178D-02 0.106D-01 0.472D-01 0.232D+00 Coeff: 0.302D+00 0.419D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=4.30D-05 DE=-4.87D-08 OVMax= 4.95D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.57D-08 CP: 1.00D+00 1.07D+00 4.55D-01 5.80D-01 6.15D-01 CP: 7.85D-01 7.05D-01 8.26D-01 E= -5072.88516871762 Delta-E= -0.000000018998 Rises=F Damp=F DIIS: error= 9.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88516871762 IErMin= 9 ErrMin= 9.33D-07 ErrMax= 9.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.566D-02-0.479D-02-0.676D-02 0.192D-02 0.619D-01 Coeff-Com: 0.126D+00 0.236D+00 0.591D+00 Coeff: 0.387D-03-0.566D-02-0.479D-02-0.676D-02 0.192D-02 0.619D-01 Coeff: 0.126D+00 0.236D+00 0.591D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=2.92D-05 DE=-1.90D-08 OVMax= 4.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 1.07D+00 4.55D-01 5.81D-01 6.26D-01 CP: 8.19D-01 8.36D-01 1.02D+00 1.17D+00 E= -5072.88516872361 Delta-E= -0.000000005995 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88516872361 IErMin=10 ErrMin= 7.66D-07 ErrMax= 7.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-05 0.918D-03-0.235D-02-0.992D-02-0.222D-01-0.728D-01 Coeff-Com: -0.657D-01-0.404D-01 0.412D+00 0.800D+00 Coeff: 0.775D-05 0.918D-03-0.235D-02-0.992D-02-0.222D-01-0.728D-01 Coeff: -0.657D-01-0.404D-01 0.412D+00 0.800D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.31D-08 MaxDP=3.89D-05 DE=-6.00D-09 OVMax= 5.69D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.03D-08 CP: 1.00D+00 1.07D+00 4.55D-01 5.83D-01 6.33D-01 CP: 8.68D-01 9.64D-01 1.32D+00 1.78D+00 1.11D+00 E= -5072.88516872958 Delta-E= -0.000000005970 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88516872958 IErMin=11 ErrMin= 4.92D-07 ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 6.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.480D-02 0.116D-02-0.431D-02-0.214D-01-0.108D+00 Coeff-Com: -0.145D+00-0.196D+00-0.205D-01 0.720D+00 0.770D+00 Coeff: -0.256D-03 0.480D-02 0.116D-02-0.431D-02-0.214D-01-0.108D+00 Coeff: -0.145D+00-0.196D+00-0.205D-01 0.720D+00 0.770D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=4.22D-05 DE=-5.97D-09 OVMax= 6.08D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 1.07D+00 4.56D-01 5.85D-01 6.42D-01 CP: 9.10D-01 1.13D+00 1.62D+00 2.34D+00 1.86D+00 CP: 9.34D-01 E= -5072.88516873157 Delta-E= -0.000000001986 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88516873157 IErMin=12 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.333D-02 0.160D-02-0.892D-04-0.900D-02-0.574D-01 Coeff-Com: -0.875D-01-0.134D+00-0.149D+00 0.279D+00 0.584D+00 0.569D+00 Coeff: -0.196D-03 0.333D-02 0.160D-02-0.892D-04-0.900D-02-0.574D-01 Coeff: -0.875D-01-0.134D+00-0.149D+00 0.279D+00 0.584D+00 0.569D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=1.86D-05 DE=-1.99D-09 OVMax= 2.82D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.07D+00 4.56D-01 5.86D-01 6.46D-01 CP: 9.28D-01 1.19D+00 1.75D+00 2.63D+00 2.06D+00 CP: 1.35D+00 6.14D-01 E= -5072.88516873093 Delta-E= 0.000000000640 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88516873157 IErMin=13 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-04 0.917D-03 0.850D-03 0.150D-02 0.530D-03-0.660D-02 Coeff-Com: -0.185D-01-0.366D-01-0.117D+00-0.444D-01 0.194D+00 0.482D+00 Coeff-Com: 0.543D+00 Coeff: -0.652D-04 0.917D-03 0.850D-03 0.150D-02 0.530D-03-0.660D-02 Coeff: -0.185D-01-0.366D-01-0.117D+00-0.444D-01 0.194D+00 0.482D+00 Coeff: 0.543D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=9.22D-06 DE= 6.40D-10 OVMax= 1.37D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.00D-09 CP: 1.00D+00 1.07D+00 4.56D-01 5.86D-01 6.48D-01 CP: 9.39D-01 1.22D+00 1.81D+00 2.76D+00 2.23D+00 CP: 1.42D+00 9.40D-01 6.34D-01 E= -5072.88516873234 Delta-E= -0.000000001408 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88516873234 IErMin=14 ErrMin= 7.04D-08 ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 7.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-05-0.951D-04 0.219D-03 0.990D-03 0.216D-02 0.748D-02 Coeff-Com: 0.583D-02 0.326D-02-0.475D-01-0.887D-01 0.907D-02 0.208D+00 Coeff-Com: 0.370D+00 0.530D+00 Coeff: -0.275D-05-0.951D-04 0.219D-03 0.990D-03 0.216D-02 0.748D-02 Coeff: 0.583D-02 0.326D-02-0.475D-01-0.887D-01 0.907D-02 0.208D+00 Coeff: 0.370D+00 0.530D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=2.41D-06 DE=-1.41D-09 OVMax= 3.79D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.68D-09 CP: 1.00D+00 1.07D+00 4.56D-01 5.86D-01 6.48D-01 CP: 9.41D-01 1.23D+00 1.83D+00 2.79D+00 2.26D+00 CP: 1.48D+00 9.60D-01 7.99D-01 6.48D-01 E= -5072.88516873179 Delta-E= 0.000000000549 Rises=F Damp=F DIIS: error= 5.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88516873234 IErMin=15 ErrMin= 5.22D-08 ErrMax= 5.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-05-0.195D-03 0.275D-04 0.456D-03 0.138D-02 0.601D-02 Coeff-Com: 0.664D-02 0.740D-02-0.157D-01-0.536D-01-0.216D-01 0.721D-01 Coeff-Com: 0.175D+00 0.364D+00 0.459D+00 Coeff: 0.709D-05-0.195D-03 0.275D-04 0.456D-03 0.138D-02 0.601D-02 Coeff: 0.664D-02 0.740D-02-0.157D-01-0.536D-01-0.216D-01 0.721D-01 Coeff: 0.175D+00 0.364D+00 0.459D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.98D-09 MaxDP=4.32D-07 DE= 5.49D-10 OVMax= 7.54D-07 SCF Done: E(RB3LYP) = -5072.88516873 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0158 KE= 4.994047446026D+03 PE=-4.948026456250D+04 EE= 2.066483340695D+04 Leave Link 502 at Tue Apr 1 22:18:24 2025, MaxMem= 4026531840 cpu: 6265.9 elap: 348.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 22:18:24 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75057 LenP2D= 218280. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 22:18:25 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 22:18:25 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 22:19:44 2025, MaxMem= 4026531840 cpu: 1416.5 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.88924496D+01 1.16422896D+00-1.31890849D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001641288 -0.000160072 -0.001389716 2 1 -0.000888517 -0.000080903 0.000676313 3 6 -0.000631185 -0.000412821 -0.001026468 4 1 0.000079291 -0.000106526 0.000042383 5 6 0.000475060 -0.000041025 0.001239910 6 1 -0.000048435 0.000231060 -0.000083210 7 1 -0.000033658 -0.000026312 -0.000090828 8 6 -0.000528227 0.000194064 -0.000677990 9 1 -0.000000798 -0.000007591 0.000044561 10 1 0.000083987 -0.000055421 -0.000014380 11 16 0.000291833 0.000496052 -0.000537266 12 6 -0.000088556 0.000121807 0.000177764 13 1 -0.000007309 0.000019720 0.000026726 14 1 -0.000035049 -0.000011023 -0.000008838 15 1 -0.000004190 0.000009280 0.000035162 16 6 -0.000410018 0.000311384 -0.000251632 17 8 -0.000162796 0.000233167 -0.000095873 18 7 0.000273550 -0.000165591 -0.000224131 19 1 0.000036542 0.000063476 0.000008198 20 6 0.000080226 -0.000126867 -0.000001223 21 1 0.000045451 0.000012781 0.000027329 22 6 -0.000215276 -0.000037926 0.000032557 23 1 0.000029462 -0.000044653 0.000037017 24 1 -0.000010066 0.000014731 0.000021476 25 16 0.000210298 0.000361718 -0.000048761 26 6 -0.000361612 0.000165676 0.000416354 27 8 0.000179595 -0.000028181 -0.000135520 28 7 -0.000377767 -0.000027578 -0.000232657 29 1 -0.000014429 0.000034808 0.000244644 30 6 0.000160872 -0.000171281 0.000433112 31 1 -0.000058178 -0.000041845 -0.000002563 32 6 -0.000022430 0.000004304 -0.000135387 33 1 0.000026724 -0.000008391 -0.000005429 34 1 0.000001200 0.000022464 -0.000022899 35 16 0.000171244 0.000110435 0.000159947 36 6 0.000186430 0.000457345 -0.000002015 37 8 -0.000139166 -0.000190076 0.000069820 38 7 -0.000193363 -0.000017467 0.000079812 39 1 -0.000018157 -0.000082854 -0.000025864 40 6 0.000026501 0.000057879 0.000041454 41 1 0.000026956 0.000043993 -0.000003265 42 6 0.000008528 0.000033288 -0.000038380 43 1 0.000004650 -0.000005685 -0.000004369 44 1 -0.000023082 0.000026469 -0.000041714 45 6 0.000015888 -0.000047070 0.000069636 46 7 -0.000070367 0.000025543 0.000054481 47 1 0.000005266 -0.000004034 0.000012291 48 6 0.000119982 0.000027875 -0.000088344 49 1 -0.000000483 0.000011097 0.000008437 50 7 0.000005962 -0.000119204 0.000084286 51 6 -0.000003365 0.000072350 -0.000025758 52 1 0.000018680 -0.000022452 0.000007884 53 6 0.000539807 -0.000491205 -0.000460693 54 8 -0.000227376 0.000127291 0.000209460 55 26 0.000135710 -0.000404652 0.000511318 56 6 0.000050514 0.000081885 -0.000131659 57 6 -0.000018669 0.000187272 -0.000065081 58 6 -0.000016489 -0.000007856 0.000320435 59 6 -0.000004183 -0.000028715 0.000068449 60 7 -0.000101790 0.000166219 -0.000291167 61 6 0.000136261 -0.000168303 0.000275754 62 6 -0.000152803 0.000248996 -0.000012175 63 6 0.000198958 -0.000348112 0.000091284 64 6 -0.000369234 0.000005432 0.000070101 65 6 -0.000358400 0.000413988 -0.000195355 66 6 -0.000127500 0.000352607 -0.000117947 67 6 0.000237816 -0.000866725 0.000252982 68 6 0.000152669 0.000375587 -0.000191037 69 8 -0.000249297 0.000037172 0.000202537 70 8 -0.000431884 0.000528860 0.001368765 71 7 0.000006960 0.000051615 0.000045194 72 6 -0.000071332 -0.000064003 -0.000085403 73 6 -0.000068162 0.000115627 0.000026436 74 6 0.000185846 -0.000014961 -0.000159374 75 6 0.000143582 -0.000260754 -0.000094576 76 6 0.000026829 0.000065927 0.000008918 77 6 -0.000283391 -0.000182574 0.000019947 78 6 0.000044137 0.000047322 0.000035722 79 7 0.000056070 0.000067664 0.000026310 80 6 0.000118978 0.000004940 -0.000235576 81 6 -0.000104471 0.000094706 -0.000035358 82 6 0.000003024 0.000062838 0.000032404 83 6 -0.000051490 -0.000026257 -0.000116551 84 6 0.000262095 0.000049300 -0.000185730 85 6 -0.000228928 -0.000211803 -0.000141225 86 6 0.000035154 0.000090074 -0.000022200 87 7 -0.000259628 -0.000098115 -0.000123416 88 6 0.000288117 0.000049041 0.000161347 89 6 -0.000155936 -0.000007816 0.000065561 90 6 0.000138834 0.000019888 -0.000044117 91 6 -0.000073978 -0.000015064 0.000004742 92 6 -0.000010076 -0.000001981 0.000018832 93 6 0.000058791 -0.000032617 0.000140300 94 6 -0.000050039 0.000050257 -0.000147437 95 6 0.000010306 -0.000193809 -0.000322016 96 8 0.000026014 0.000263205 0.000034082 97 8 -0.000029511 0.000109105 -0.000001435 98 1 -0.000010881 -0.000003817 -0.000024340 99 1 0.000007715 -0.000012554 0.000006169 100 1 -0.000000298 0.000018583 -0.000005886 101 1 -0.000216136 -0.000083400 0.000033049 102 1 -0.000076024 0.000055475 0.000195837 103 1 -0.000091406 0.000050754 0.000140753 104 1 0.000064709 0.000007492 -0.000002819 105 1 0.000029414 -0.000060203 0.000039751 106 1 -0.000046724 -0.000042720 0.000001328 107 1 0.000229097 -0.000180463 0.000048926 108 1 0.000114834 -0.000000682 0.000060249 109 1 -0.000039495 -0.000146176 0.000014685 110 1 -0.000029930 0.000064388 0.000103032 111 1 0.000042154 0.000004255 -0.000047676 112 1 0.000032756 -0.000022921 0.000030369 113 1 -0.000015119 -0.000013040 0.000030112 114 1 -0.000002664 0.000000191 -0.000023352 115 1 -0.000004133 -0.000026351 -0.000011310 116 1 -0.000015897 -0.000024697 -0.000009890 117 1 0.000022681 -0.000032553 0.000028078 118 1 -0.000126626 -0.000053604 0.000101093 119 1 -0.000140996 -0.000101202 0.000053865 120 1 -0.000051283 0.000052361 -0.000004850 121 1 0.000073109 -0.000024902 0.000001903 122 1 0.000034684 -0.000011294 -0.000045474 123 1 -0.000069700 -0.000019331 0.000012564 124 1 0.000013105 0.000009088 -0.000012606 125 1 0.000017051 -0.000126607 -0.000037457 126 1 -0.000000720 0.000037595 0.000022388 127 1 -0.000177962 -0.000173763 0.000108237 128 1 -0.000038305 0.000016748 0.000010130 129 1 0.000083692 0.000074180 -0.000073975 130 6 0.000497042 0.000140174 0.000717189 131 8 0.000190029 -0.000172933 -0.000297303 132 6 0.000025940 -0.000039348 0.000069119 133 1 -0.000040308 -0.000148148 -0.000032081 134 1 -0.000007015 -0.000019537 -0.000071652 135 1 0.000030921 0.000242796 -0.000111552 136 7 -0.000415077 -0.000189513 0.000585264 137 1 0.001018333 -0.000514906 -0.000626483 138 1 -0.000176827 -0.000037887 -0.000205590 139 6 -0.001419030 0.000044593 0.000089532 140 8 0.000626311 0.000045205 -0.000009450 141 6 0.000302166 0.000152002 0.000193825 142 1 0.000027520 0.000047167 -0.000061110 143 1 0.000066326 -0.000038957 -0.000018270 144 1 0.000028446 -0.000134479 -0.000031016 145 7 0.000129107 -0.000043038 -0.000013185 146 1 -0.000005010 0.000001128 -0.000113328 147 1 0.000007888 0.000019450 0.000026339 148 6 0.000782114 -0.000788948 -0.000941957 149 8 -0.000446970 0.000511456 0.000118902 150 6 -0.000568979 -0.000507328 0.000299160 151 1 0.000307631 0.000061054 -0.000027747 152 1 0.000196615 0.000275466 -0.000144759 153 1 0.000051608 0.000316427 0.000068020 154 7 0.000020620 0.000175504 0.000078175 155 1 -0.000082872 -0.000006923 0.000053175 156 1 -0.000028122 0.000017281 0.000015480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641288 RMS 0.000255688 Leave Link 716 at Tue Apr 1 22:19:44 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005380082 RMS 0.000626444 Search for a local minimum. Step number 78 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62644D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 DE= -9.20D-05 DEPred=-1.07D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.7933D+00 3.5243D-01 Trust test= 8.57D-01 RLast= 1.17D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 ITU= 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00066 0.00090 0.00127 0.00160 0.00232 Eigenvalues --- 0.00259 0.00265 0.00268 0.00288 0.00330 Eigenvalues --- 0.00353 0.00401 0.00450 0.00470 0.00521 Eigenvalues --- 0.00528 0.00582 0.00622 0.00662 0.00699 Eigenvalues --- 0.00711 0.00737 0.00775 0.00783 0.00868 Eigenvalues --- 0.00885 0.00950 0.00967 0.01020 0.01076 Eigenvalues --- 0.01120 0.01199 0.01241 0.01292 0.01342 Eigenvalues --- 0.01359 0.01386 0.01405 0.01413 0.01439 Eigenvalues --- 0.01466 0.01476 0.01532 0.01555 0.01574 Eigenvalues --- 0.01602 0.01606 0.01628 0.01641 0.01667 Eigenvalues --- 0.01681 0.01766 0.01800 0.01840 0.01876 Eigenvalues --- 0.01911 0.01940 0.01962 0.01969 0.01982 Eigenvalues --- 0.01996 0.02017 0.02027 0.02056 0.02073 Eigenvalues --- 0.02074 0.02124 0.02142 0.02149 0.02151 Eigenvalues --- 0.02177 0.02206 0.02232 0.02265 0.02273 Eigenvalues --- 0.02289 0.02332 0.02494 0.02573 0.02624 Eigenvalues --- 0.02765 0.02849 0.02906 0.02933 0.02963 Eigenvalues --- 0.03132 0.03270 0.03343 0.03429 0.03520 Eigenvalues --- 0.03652 0.03714 0.03766 0.03818 0.03898 Eigenvalues --- 0.04084 0.04190 0.04219 0.04350 0.04414 Eigenvalues --- 0.04615 0.04673 0.04755 0.04769 0.04843 Eigenvalues --- 0.04901 0.05011 0.05033 0.05065 0.05074 Eigenvalues --- 0.05182 0.05232 0.05330 0.05353 0.05355 Eigenvalues --- 0.05423 0.05462 0.05499 0.05668 0.05675 Eigenvalues --- 0.05684 0.05694 0.05768 0.05800 0.05860 Eigenvalues --- 0.05969 0.06093 0.06153 0.06279 0.06529 Eigenvalues --- 0.06654 0.06783 0.06852 0.06921 0.06943 Eigenvalues --- 0.06992 0.07026 0.07040 0.07062 0.07072 Eigenvalues --- 0.07088 0.07171 0.07181 0.07182 0.07246 Eigenvalues --- 0.07256 0.07360 0.07472 0.07505 0.07534 Eigenvalues --- 0.07628 0.07818 0.08054 0.08255 0.08406 Eigenvalues --- 0.08976 0.09124 0.09257 0.09451 0.09673 Eigenvalues --- 0.09787 0.09897 0.10010 0.10059 0.10404 Eigenvalues --- 0.10453 0.10956 0.11265 0.11660 0.11695 Eigenvalues --- 0.11869 0.12235 0.12818 0.13044 0.13303 Eigenvalues --- 0.13357 0.13544 0.13610 0.13732 0.14000 Eigenvalues --- 0.14143 0.14304 0.14405 0.14562 0.15267 Eigenvalues --- 0.15418 0.15553 0.15648 0.15768 0.15852 Eigenvalues --- 0.15879 0.15898 0.15917 0.15953 0.15975 Eigenvalues --- 0.15986 0.15989 0.15992 0.15995 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16014 Eigenvalues --- 0.16017 0.16023 0.16031 0.16037 0.16053 Eigenvalues --- 0.16070 0.16076 0.16101 0.16131 0.16178 Eigenvalues --- 0.16259 0.16281 0.16309 0.16383 0.16481 Eigenvalues --- 0.16888 0.16976 0.17276 0.17677 0.17875 Eigenvalues --- 0.18038 0.18415 0.18524 0.18885 0.18969 Eigenvalues --- 0.19101 0.19367 0.19463 0.19632 0.20020 Eigenvalues --- 0.20170 0.20485 0.20742 0.21112 0.21343 Eigenvalues --- 0.21783 0.21966 0.22438 0.22610 0.22766 Eigenvalues --- 0.22891 0.23010 0.23058 0.23119 0.23258 Eigenvalues --- 0.23513 0.23570 0.23598 0.23695 0.23729 Eigenvalues --- 0.23818 0.23892 0.24008 0.24219 0.24266 Eigenvalues --- 0.24368 0.24448 0.24549 0.24644 0.24753 Eigenvalues --- 0.24807 0.24876 0.24885 0.24907 0.24917 Eigenvalues --- 0.24934 0.24978 0.24986 0.24993 0.25010 Eigenvalues --- 0.25032 0.25053 0.25089 0.25262 0.25347 Eigenvalues --- 0.25525 0.25760 0.25843 0.26169 0.26328 Eigenvalues --- 0.26556 0.27063 0.27347 0.27484 0.27739 Eigenvalues --- 0.27907 0.28118 0.28315 0.28454 0.28494 Eigenvalues --- 0.28653 0.28703 0.28743 0.29134 0.29668 Eigenvalues --- 0.29854 0.30356 0.30494 0.30617 0.30732 Eigenvalues --- 0.31369 0.31648 0.31809 0.31926 0.32020 Eigenvalues --- 0.32407 0.32448 0.32518 0.32540 0.32745 Eigenvalues --- 0.32825 0.33286 0.33552 0.33797 0.33804 Eigenvalues --- 0.33866 0.33888 0.33898 0.33925 0.33940 Eigenvalues --- 0.33954 0.33961 0.33976 0.33986 0.34007 Eigenvalues --- 0.34029 0.34056 0.34081 0.34143 0.34163 Eigenvalues --- 0.34168 0.34186 0.34210 0.34225 0.34236 Eigenvalues --- 0.34243 0.34264 0.34282 0.34321 0.34334 Eigenvalues --- 0.34345 0.34346 0.34355 0.34366 0.34373 Eigenvalues --- 0.34379 0.34393 0.34409 0.34422 0.34425 Eigenvalues --- 0.34437 0.34445 0.34450 0.34457 0.34465 Eigenvalues --- 0.34502 0.34521 0.34528 0.34548 0.34569 Eigenvalues --- 0.34606 0.34622 0.34675 0.34709 0.34752 Eigenvalues --- 0.34759 0.34866 0.34942 0.34961 0.35136 Eigenvalues --- 0.35320 0.35527 0.35587 0.35607 0.35719 Eigenvalues --- 0.35889 0.36142 0.36309 0.36370 0.37002 Eigenvalues --- 0.37396 0.37613 0.38049 0.38577 0.38936 Eigenvalues --- 0.39398 0.39609 0.40853 0.41061 0.41750 Eigenvalues --- 0.41916 0.42179 0.43121 0.43860 0.44174 Eigenvalues --- 0.44693 0.44966 0.45216 0.45350 0.45430 Eigenvalues --- 0.45476 0.45881 0.45945 0.46014 0.46112 Eigenvalues --- 0.46193 0.46508 0.47203 0.47788 0.48416 Eigenvalues --- 0.48528 0.48709 0.48954 0.49044 0.49315 Eigenvalues --- 0.49958 0.50539 0.51306 0.51389 0.52113 Eigenvalues --- 0.52610 0.52616 0.52923 0.53793 0.54295 Eigenvalues --- 0.55729 0.58551 0.58986 0.64841 0.67836 Eigenvalues --- 0.75553 0.78089 0.79306 0.82670 0.84937 Eigenvalues --- 0.88137 0.88445 0.89958 0.90918 0.91243 Eigenvalues --- 0.91937 0.92541 0.93221 1.48961 2.94422 Eigenvalues --- 5.00383 26.22406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 RFO step: Lambda=-1.13073510D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -9.20D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4392430901D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.05D-03 Info= 0 Equed=N FErr= 8.12D-15 BErr= 5.72D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.23019 -0.02701 -0.03769 -0.16549 Iteration 1 RMS(Cart)= 0.00809075 RMS(Int)= 0.00004083 Iteration 2 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000497 ITry= 1 IFail=0 DXMaxC= 5.55D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95867 -0.00091 0.00096 -0.00245 -0.00149 1.95718 R2 2.74775 0.00073 0.00033 0.00088 0.00121 2.74896 R3 2.58662 -0.00000 0.00020 0.00051 0.00072 2.58733 R4 2.06268 -0.00007 0.00005 -0.00022 -0.00017 2.06251 R5 2.92254 -0.00114 -0.00004 0.00046 0.00042 2.92296 R6 2.92853 0.00053 -0.00065 0.00124 0.00059 2.92912 R7 2.07101 -0.00009 0.00015 -0.00042 -0.00028 2.07073 R8 2.07196 0.00004 -0.00006 -0.00000 -0.00006 2.07189 R9 2.89213 -0.00030 -0.00001 -0.00041 -0.00042 2.89172 R10 2.06305 0.00003 -0.00005 0.00018 0.00013 2.06319 R11 2.05942 0.00006 0.00009 -0.00031 -0.00022 2.05920 R12 3.48471 0.00140 0.00046 0.00010 0.00055 3.48526 R13 3.45053 -0.00001 -0.00010 0.00019 0.00009 3.45062 R14 4.80813 -0.00071 0.00026 -0.00044 -0.00017 4.80796 R15 2.06574 -0.00000 0.00000 -0.00006 -0.00006 2.06568 R16 2.06395 -0.00002 -0.00002 0.00004 0.00002 2.06396 R17 2.06595 -0.00003 0.00005 -0.00009 -0.00004 2.06591 R18 2.32631 0.00025 0.00034 0.00044 0.00078 2.32709 R19 2.57379 0.00084 -0.00128 0.00009 -0.00119 2.57260 R20 1.91942 -0.00002 0.00007 -0.00011 -0.00005 1.91937 R21 2.76269 0.00003 -0.00013 0.00013 -0.00000 2.76269 R22 2.59750 0.00023 -0.00006 0.00006 -0.00000 2.59749 R23 2.06873 -0.00003 0.00006 -0.00003 0.00003 2.06876 R24 2.91780 0.00011 -0.00008 0.00012 0.00004 2.91784 R25 2.90656 0.00009 0.00002 -0.00009 -0.00007 2.90649 R26 2.06932 0.00001 -0.00003 0.00004 0.00001 2.06933 R27 2.06749 -0.00000 -0.00002 0.00002 0.00000 2.06749 R28 3.46144 0.00008 0.00019 -0.00020 -0.00002 3.46143 R29 3.59144 0.00010 -0.00042 0.00048 0.00006 3.59150 R30 2.33300 -0.00015 -0.00000 -0.00011 -0.00011 2.33288 R31 2.54754 0.00014 0.00001 0.00011 0.00013 2.54766 R32 1.91333 -0.00006 -0.00004 0.00006 0.00002 1.91335 R33 2.74492 0.00029 -0.00043 0.00038 -0.00005 2.74487 R34 2.58456 0.00013 -0.00037 0.00054 0.00017 2.58473 R35 2.07051 -0.00003 0.00002 -0.00006 -0.00004 2.07047 R36 2.90726 0.00005 0.00019 -0.00006 0.00013 2.90739 R37 2.91207 -0.00014 0.00004 -0.00050 -0.00045 2.91162 R38 2.06756 0.00000 -0.00005 0.00004 -0.00001 2.06756 R39 2.06628 -0.00003 -0.00000 -0.00008 -0.00008 2.06620 R40 3.47964 0.00013 0.00021 0.00031 0.00052 3.48016 R41 3.57052 0.00020 -0.00016 0.00098 0.00081 3.57133 R42 2.33603 0.00001 0.00001 0.00005 0.00006 2.33609 R43 2.56260 -0.00003 -0.00005 0.00010 0.00005 2.56265 R44 1.93261 -0.00001 0.00004 -0.00012 -0.00008 1.93253 R45 2.75737 0.00012 0.00004 0.00013 0.00017 2.75754 R46 2.06780 -0.00002 0.00001 -0.00000 0.00000 2.06780 R47 2.91288 -0.00012 -0.00007 -0.00009 -0.00016 2.91271 R48 2.91997 0.00002 -0.00007 0.00007 0.00001 2.91998 R49 2.06239 -0.00000 0.00004 -0.00000 0.00004 2.06243 R50 2.07589 -0.00002 0.00002 -0.00001 0.00001 2.07590 R51 2.82776 -0.00009 -0.00001 -0.00006 -0.00007 2.82769 R52 2.62431 -0.00010 0.00011 -0.00010 0.00000 2.62432 R53 2.59445 0.00003 -0.00005 0.00008 0.00003 2.59447 R54 1.90666 0.00001 -0.00001 0.00001 -0.00000 1.90666 R55 2.57201 -0.00005 0.00007 -0.00012 -0.00005 2.57196 R56 2.04006 -0.00001 0.00001 -0.00000 0.00001 2.04007 R57 2.49403 0.00009 -0.00007 0.00003 -0.00004 2.49399 R58 2.60643 -0.00006 -0.00002 0.00011 0.00009 2.60652 R59 3.84651 0.00007 -0.00082 0.00055 -0.00028 3.84623 R60 2.03879 -0.00003 -0.00001 -0.00003 -0.00004 2.03875 R61 2.33257 -0.00014 0.00011 -0.00021 -0.00010 2.33246 R62 2.56813 0.00012 -0.00015 0.00040 0.00025 2.56839 R63 3.82956 -0.00094 -0.00036 0.00032 -0.00004 3.82952 R64 3.86047 -0.00024 -0.00022 0.00019 -0.00004 3.86044 R65 3.84129 0.00018 -0.00038 0.00017 -0.00022 3.84107 R66 3.81025 0.00021 0.00015 -0.00045 -0.00031 3.80995 R67 2.63938 -0.00069 0.00016 -0.00034 -0.00018 2.63920 R68 2.63318 -0.00106 -0.00018 -0.00005 -0.00023 2.63296 R69 2.06089 0.00014 -0.00006 0.00020 0.00014 2.06102 R70 2.62058 0.00059 0.00009 0.00007 0.00016 2.62074 R71 2.64589 0.00048 -0.00004 -0.00015 -0.00019 2.64571 R72 2.04970 -0.00003 0.00008 -0.00001 0.00007 2.04978 R73 2.64109 -0.00005 -0.00010 0.00037 0.00026 2.64136 R74 2.63594 -0.00035 0.00023 -0.00017 0.00006 2.63601 R75 2.05119 -0.00012 0.00007 -0.00028 -0.00021 2.05098 R76 2.64282 -0.00005 -0.00022 0.00017 -0.00004 2.64278 R77 2.62478 -0.00007 0.00023 -0.00009 0.00014 2.62492 R78 2.05014 -0.00001 0.00002 -0.00002 0.00000 2.05015 R79 2.58875 -0.00018 0.00009 -0.00000 0.00009 2.58885 R80 2.59975 -0.00040 -0.00003 -0.00007 -0.00009 2.59965 R81 2.76907 -0.00193 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-0.00148 -0.00266 -3.07538 D350 3.11324 -0.00001 0.00036 -0.00046 -0.00010 3.11313 D351 -0.00049 -0.00005 0.00002 -0.00079 -0.00077 -0.00126 D352 -0.02512 -0.00007 0.00179 0.00041 0.00220 -0.02292 D353 3.08322 -0.00012 0.00172 -0.00005 0.00168 3.08490 D354 -3.09768 0.00003 0.00064 -0.00031 0.00033 -3.09735 D355 0.01066 -0.00003 0.00057 -0.00077 -0.00020 0.01046 D356 -3.12442 0.00007 -0.00098 0.00180 0.00082 -3.12360 D357 -0.03170 0.00003 0.00203 0.00094 0.00297 -0.02872 D358 -0.01023 0.00010 -0.00063 0.00210 0.00147 -0.00876 D359 3.08249 0.00006 0.00238 0.00125 0.00363 3.08612 D360 0.01584 -0.00011 0.00092 -0.00242 -0.00149 0.01435 D361 3.13392 -0.00014 0.00026 -0.00109 -0.00083 3.13309 D362 -3.07297 -0.00010 -0.00232 -0.00158 -0.00390 -3.07687 D363 0.04511 -0.00012 -0.00298 -0.00025 -0.00323 0.04188 D364 -0.92125 0.00008 0.02114 0.00175 0.02289 -0.89837 D365 1.15735 0.00017 0.02204 0.00241 0.02445 1.18179 D366 -3.00936 0.00001 0.02266 0.00050 0.02316 -2.98620 D367 2.15928 0.00005 0.02490 0.00073 0.02562 2.18490 D368 -2.04531 0.00014 0.02579 0.00139 0.02719 -2.01812 D369 0.07117 -0.00003 0.02641 -0.00051 0.02590 0.09707 D370 3.09088 0.00004 -0.00105 0.00164 0.00059 3.09148 D371 -0.01716 0.00009 -0.00097 0.00208 0.00111 -0.01605 D372 -0.02887 0.00008 -0.00042 0.00040 -0.00002 -0.02890 D373 -3.13692 0.00013 -0.00034 0.00084 0.00049 -3.13643 D374 -1.12328 0.00008 -0.00056 -0.00531 -0.00587 -1.12915 D375 1.02905 -0.00003 -0.00102 -0.00581 -0.00683 1.02222 D376 3.12907 0.00003 -0.00093 -0.00543 -0.00636 3.12270 D377 1.99107 0.00004 -0.00133 -0.00376 -0.00509 1.98598 D378 -2.13978 -0.00007 -0.00179 -0.00426 -0.00606 -2.14584 D379 -0.03976 -0.00000 -0.00170 -0.00389 -0.00559 -0.04535 D380 1.15960 -0.00018 0.00042 0.00084 0.00126 1.16086 D381 -3.04049 -0.00016 0.00014 0.00109 0.00123 -3.03925 D382 -0.95835 -0.00016 0.00025 0.00106 0.00131 -0.95704 D383 -1.06135 0.00018 0.00080 0.00113 0.00193 -1.05943 D384 1.02175 0.00020 0.00052 0.00138 0.00190 1.02365 D385 3.10388 0.00019 0.00063 0.00135 0.00198 3.10586 D386 3.10521 -0.00002 0.00084 0.00064 0.00148 3.10668 D387 -1.09487 -0.00000 0.00056 0.00089 0.00145 -1.09343 D388 0.98726 -0.00001 0.00067 0.00086 0.00153 0.98879 D389 0.04469 0.00003 0.00050 0.00164 0.00214 0.04683 D390 -3.08122 0.00005 0.00061 0.00043 0.00104 -3.08018 D391 3.13571 0.00011 0.00082 -0.00026 0.00055 3.13626 D392 0.00980 0.00012 0.00093 -0.00148 -0.00055 0.00925 D393 -0.10425 -0.00064 -0.00067 -0.00216 -0.00282 -0.10707 D394 3.07157 -0.00005 -0.00063 -0.00119 -0.00182 3.06975 D395 3.08876 -0.00072 -0.00100 -0.00023 -0.00123 3.08753 D396 -0.01861 -0.00012 -0.00096 0.00073 -0.00023 -0.01883 D397 -3.12309 -0.00007 -0.00044 0.00052 0.00007 -3.12302 D398 0.02667 -0.00001 -0.00071 -0.00020 -0.00091 0.02577 D399 0.00303 -0.00008 -0.00055 0.00171 0.00115 0.00419 D400 -3.13039 -0.00003 -0.00081 0.00099 0.00018 -3.13022 D401 -0.01364 0.00001 -0.00005 -0.00116 -0.00120 -0.01485 D402 3.12261 0.00021 -0.00273 0.00101 -0.00171 3.12089 D403 3.11933 -0.00005 0.00023 -0.00040 -0.00017 3.11916 D404 -0.02760 0.00015 -0.00246 0.00177 -0.00068 -0.02828 D405 -1.00317 -0.00003 0.00030 0.00179 0.00209 -1.00107 D406 1.09088 -0.00003 0.00027 0.00180 0.00207 1.09296 D407 -3.10444 -0.00002 0.00020 0.00181 0.00201 -3.10243 D408 2.14843 0.00005 -0.00002 0.00091 0.00089 2.14932 D409 -2.04070 0.00004 -0.00005 0.00092 0.00087 -2.03983 D410 0.04715 0.00005 -0.00013 0.00093 0.00081 0.04796 D411 -3.08696 0.00066 0.00068 0.00125 0.00193 -3.08503 D412 0.02072 0.00008 0.00063 0.00031 0.00094 0.02166 D413 0.05978 0.00046 0.00326 -0.00085 0.00242 0.06220 D414 -3.11573 -0.00013 0.00321 -0.00179 0.00143 -3.11430 D415 1.88001 0.00018 -0.00126 0.00586 0.00460 1.88461 D416 -2.32932 -0.00019 -0.00045 0.00340 0.00296 -2.32636 D417 -0.28612 -0.00002 -0.00102 0.00399 0.00297 -0.28315 D418 -1.26793 0.00043 -0.00444 0.00844 0.00400 -1.26393 D419 0.80594 0.00006 -0.00363 0.00599 0.00236 0.80829 D420 2.84913 0.00023 -0.00421 0.00657 0.00237 2.85149 D421 1.83279 -0.00037 -0.00556 0.00110 -0.00446 1.82833 D422 -2.35414 -0.00018 -0.00787 0.00290 -0.00497 -2.35911 D423 -0.31948 -0.00016 -0.00731 0.00281 -0.00450 -0.32398 D424 -0.28735 -0.00006 -0.00652 0.00367 -0.00285 -0.29020 D425 1.80891 0.00014 -0.00883 0.00547 -0.00336 1.80555 D426 -2.43961 0.00016 -0.00827 0.00538 -0.00289 -2.44250 D427 -2.30521 -0.00020 -0.00600 0.00302 -0.00298 -2.30819 D428 -0.20896 -0.00000 -0.00830 0.00481 -0.00349 -0.21245 D429 1.82571 0.00002 -0.00774 0.00473 -0.00302 1.82269 D430 -3.06830 0.00016 0.00802 0.00682 0.01484 -3.05346 D431 0.08131 0.00002 0.00902 0.00475 0.01377 0.09508 D432 1.08858 0.00009 0.00987 0.00583 0.01570 1.10428 D433 -2.04499 -0.00005 0.01086 0.00377 0.01463 -2.03036 D434 -0.88692 0.00000 0.00967 0.00485 0.01452 -0.87240 D435 2.26269 -0.00014 0.01066 0.00279 0.01345 2.27614 D436 -3.05329 0.00005 0.00273 0.00523 0.00796 -3.04533 D437 -0.96861 0.00010 0.00376 0.00389 0.00765 -0.96096 D438 1.11152 -0.00004 0.00394 0.00341 0.00735 1.11887 D439 0.08722 0.00002 0.00171 0.00409 0.00579 0.09301 D440 2.17190 0.00007 0.00273 0.00275 0.00548 2.17738 D441 -2.03116 -0.00007 0.00292 0.00227 0.00518 -2.02598 D442 -2.35357 0.00020 -0.00393 -0.00007 -0.00399 -2.35756 D443 -0.22414 0.00019 -0.00384 0.00000 -0.00383 -0.22797 D444 1.89094 0.00011 -0.00378 -0.00050 -0.00428 1.88667 D445 0.78532 -0.00021 -0.00014 -0.00372 -0.00386 0.78145 D446 2.91474 -0.00022 -0.00005 -0.00365 -0.00370 2.91104 D447 -1.25336 -0.00030 0.00000 -0.00415 -0.00415 -1.25751 D448 -1.18212 -0.00037 -0.00071 -0.01194 -0.01265 -1.19477 D449 0.90840 -0.00010 -0.00161 -0.01151 -0.01311 0.89529 D450 3.00914 -0.00017 -0.00083 -0.00979 -0.01062 2.99852 D451 1.93844 -0.00011 -0.00129 -0.01051 -0.01180 1.92664 D452 -2.25422 0.00017 -0.00219 -0.01007 -0.01227 -2.26649 D453 -0.15349 0.00009 -0.00141 -0.00836 -0.00977 -0.16326 Item Value Threshold Converged? Maximum Force 0.005380 0.002500 NO RMS Force 0.000626 0.001667 YES Maximum Displacement 0.055474 0.010000 NO RMS Displacement 0.008090 0.006667 NO Predicted change in Energy=-5.516719D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 22:19:45 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.677122 -1.643813 2.808050 2 1 0 16.316225 -2.183443 2.197305 3 6 0 14.917906 -0.600502 2.136329 4 1 0 14.425656 0.009331 2.895950 5 6 0 15.822763 0.242607 1.207416 6 1 0 16.163666 -0.422916 0.406411 7 1 0 15.206510 1.016961 0.735505 8 6 0 17.107865 0.821290 1.803438 9 1 0 17.543528 0.116137 2.514048 10 1 0 17.828669 0.968432 0.999570 11 16 0 17.042402 2.417343 2.725309 12 6 0 16.207369 3.483921 1.500824 13 1 0 15.156729 3.200494 1.397288 14 1 0 16.273533 4.506590 1.878551 15 1 0 16.712716 3.430412 0.532881 16 6 0 13.798956 -1.167571 1.225858 17 8 0 12.689886 -0.638597 1.144574 18 7 0 21.433810 10.762622 0.044208 19 1 0 21.226717 10.699390 -0.948131 20 6 0 21.177086 9.527102 0.782373 21 1 0 20.185603 9.552506 1.245809 22 6 0 21.281400 8.325129 -0.181204 23 1 0 22.292917 8.276270 -0.597815 24 1 0 21.099544 7.395926 0.366974 25 16 0 20.122813 8.376696 -1.599009 26 6 0 22.167191 9.298079 1.936856 27 8 0 21.780055 8.716691 2.954759 28 7 0 21.382070 9.409183 6.191771 29 1 0 20.419310 9.397468 5.878540 30 6 0 21.817330 8.328561 7.059313 31 1 0 22.069144 8.724258 8.049489 32 6 0 20.730445 7.245987 7.176661 33 1 0 20.558428 6.777339 6.203088 34 1 0 21.081032 6.478337 7.871851 35 16 0 19.122986 7.942295 7.744811 36 6 0 23.118543 7.671226 6.560616 37 8 0 23.975756 7.282854 7.362216 38 7 0 23.224796 7.506908 5.218712 39 1 0 22.583645 7.990299 4.585409 40 6 0 24.447164 6.962700 4.636474 41 1 0 24.832222 6.229153 5.351305 42 6 0 24.202364 6.297652 3.267710 43 1 0 23.880082 7.061946 2.558399 44 1 0 25.173438 5.939515 2.899604 45 6 0 23.200606 5.186105 3.265551 46 7 0 23.514704 3.862542 3.545003 47 1 0 24.427168 3.498122 3.774361 48 6 0 22.379263 3.120553 3.432697 49 1 0 22.332851 2.053119 3.587208 50 7 0 21.358689 3.889968 3.103749 51 6 0 21.853997 5.172950 2.998292 52 1 0 21.212524 6.004483 2.751305 53 6 0 25.454551 8.129634 4.531422 54 8 0 25.625605 8.784697 3.499387 55 26 0 19.446553 3.240761 2.849053 56 6 0 20.386821 0.024168 3.596447 57 6 0 20.028820 2.622788 -0.457940 58 6 0 18.525799 6.463552 2.089811 59 6 0 18.877173 3.842318 6.148574 60 7 0 20.096785 1.645739 1.781443 61 6 0 20.330422 0.378575 2.246735 62 6 0 20.520241 -0.564939 1.142327 63 6 0 20.471189 0.183223 -0.002727 64 6 0 20.209099 1.558801 0.413117 65 6 0 20.592204 -0.313837 -1.415124 66 6 0 20.578170 -2.062298 1.288185 67 6 0 19.184703 -2.685159 1.543686 68 6 0 18.230780 -2.762661 0.324494 69 8 0 18.709568 -2.837075 -0.825700 70 8 0 16.983985 -2.795546 0.629438 71 7 0 19.304643 4.348380 1.138411 72 6 0 19.619275 3.919595 -0.125225 73 6 0 19.435755 4.981737 -1.088696 74 6 0 18.993059 6.079050 -0.376105 75 6 0 18.925056 5.659734 1.018286 76 6 0 19.690144 4.857955 -2.564504 77 6 0 18.633772 7.441973 -0.877133 78 6 0 17.547842 7.469241 -1.962305 79 7 0 18.769733 4.833402 3.915310 80 6 0 18.463880 6.081591 3.429982 81 6 0 18.097386 6.975221 4.509795 82 6 0 18.177126 6.233480 5.668116 83 6 0 18.612971 4.898041 5.270253 84 6 0 17.773930 8.430520 4.321894 85 6 0 17.918416 6.643357 7.086501 86 6 0 16.505228 7.183956 7.352318 87 7 0 19.610724 2.150906 4.537270 88 6 0 19.351934 2.581373 5.810821 89 6 0 19.661999 1.536971 6.780553 90 6 0 20.121105 0.460635 6.072044 91 6 0 20.064173 0.862295 4.661683 92 6 0 19.480377 1.673639 8.263328 93 6 0 20.599789 -0.866948 6.588348 94 6 0 19.650870 -2.066820 6.336640 95 6 0 20.110414 -3.041880 5.189618 96 8 0 19.294313 -3.952773 4.921497 97 8 0 21.241838 -2.815152 4.669102 98 1 0 20.042292 2.525475 8.673071 99 1 0 18.425530 1.828255 8.530466 100 1 0 19.818245 0.773028 8.784536 101 1 0 18.568146 8.933867 3.752583 102 1 0 16.838770 8.577844 3.762950 103 1 0 17.677587 8.950904 5.277969 104 1 0 20.520104 4.172764 -2.768416 105 1 0 18.814905 4.465580 -3.102714 106 1 0 19.948501 5.825014 -3.006742 107 1 0 20.127929 -1.304558 -1.489551 108 1 0 20.081971 0.348137 -2.125235 109 1 0 21.643148 -0.384148 -1.736050 110 1 0 19.567230 -2.672088 7.249812 111 1 0 18.632611 -1.729022 6.111385 112 1 0 16.290526 8.077700 6.759904 113 1 0 15.774122 6.414761 7.080908 114 1 0 16.370272 7.430950 8.412400 115 1 0 17.853600 6.920067 -2.856968 116 1 0 16.642802 6.992936 -1.570216 117 1 0 17.302011 8.497835 -2.253211 118 1 0 19.332037 -3.705341 1.922348 119 1 0 18.688218 -2.159944 2.364794 120 1 0 21.542898 -1.141322 6.097593 121 1 0 20.804371 -0.760566 7.662237 122 1 0 20.989633 -2.506193 0.375898 123 1 0 21.220375 -2.341635 2.132169 124 1 0 18.710618 4.015905 7.206458 125 1 0 18.241898 7.488350 1.872716 126 1 0 20.184655 2.415636 -1.511206 127 1 0 20.695594 -0.992064 3.844316 128 1 0 18.063523 5.780109 7.738379 129 1 0 18.289150 8.061452 -0.045861 130 6 0 15.227916 -2.206094 3.972800 131 8 0 14.313101 -1.723958 4.644210 132 6 0 15.948344 -3.485499 4.375557 133 1 0 15.448124 -3.896886 5.255870 134 1 0 15.903653 -4.215670 3.557987 135 1 0 17.014385 -3.346615 4.603547 136 7 0 14.166128 -2.246514 0.481294 137 1 0 15.143526 -2.557701 0.404474 138 1 0 13.504594 -2.547145 -0.220132 139 6 0 21.222348 11.983890 0.638458 140 8 0 21.074124 12.114705 1.846378 141 6 0 21.187700 13.173923 -0.311347 142 1 0 21.784109 13.984074 0.116798 143 1 0 21.557700 12.941224 -1.314675 144 1 0 20.155278 13.532828 -0.392033 145 7 0 23.445360 9.661754 1.709761 146 1 0 24.184605 9.435237 2.380062 147 1 0 23.672917 10.186967 0.878446 148 6 0 22.135963 10.540892 6.044437 149 8 0 23.271803 10.619908 6.509166 150 6 0 21.478427 11.657842 5.252592 151 1 0 21.372200 11.384422 4.197213 152 1 0 20.476399 11.879261 5.639940 153 1 0 22.101428 12.550511 5.324055 154 7 0 26.116483 8.382765 5.691168 155 1 0 25.695355 8.012442 6.544344 156 1 0 26.555690 9.293631 5.754852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0337312 0.0148689 0.0133194 Leave Link 202 at Tue Apr 1 22:19:45 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18751.2087103634 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 22:19:45 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75073 LenP2D= 218331. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.36D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1318 1309 1316 1317 1318 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 22:19:48 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 22:19:48 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000653 0.003882 0.002531 Rot= 1.000000 -0.000106 -0.000061 0.000022 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98292628519 Leave Link 401 at Tue Apr 1 22:19:59 2025, MaxMem= 4026531840 cpu: 187.6 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88420030855 DIIS: error= 7.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88420030855 IErMin= 1 ErrMin= 7.35D-04 ErrMax= 7.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-04 BMatP= 5.62D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.800 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=3.49D-03 OVMax= 4.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.18D-05 CP: 1.00D+00 E= -5072.88521245436 Delta-E= -0.001012145811 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88521245436 IErMin= 2 ErrMin= 7.20D-05 ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-06 BMatP= 5.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-01 0.107D+01 Coeff: -0.690D-01 0.107D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=4.09D-04 DE=-1.01D-03 OVMax= 1.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.10D-06 CP: 1.00D+00 1.07D+00 E= -5072.88521728733 Delta-E= -0.000004832978 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88521728733 IErMin= 3 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-06 BMatP= 9.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.599D+00 0.446D+00 Coeff: -0.450D-01 0.599D+00 0.446D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=3.96D-04 DE=-4.83D-06 OVMax= 1.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.08D+00 3.73D-01 E= -5072.88522404684 Delta-E= -0.000006759503 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88522404684 IErMin= 4 ErrMin= 4.51D-05 ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 9.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.242D+00 0.334D+00 0.444D+00 Coeff: -0.193D-01 0.242D+00 0.334D+00 0.444D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.77D-04 DE=-6.76D-06 OVMax= 1.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.08D+00 5.51D-01 4.06D-01 E= -5072.88522646003 Delta-E= -0.000002413191 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88522646003 IErMin= 5 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-07 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-02 0.107D+00 0.206D+00 0.359D+00 0.337D+00 Coeff: -0.887D-02 0.107D+00 0.206D+00 0.359D+00 0.337D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.42D-04 DE=-2.41D-06 OVMax= 3.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.39D-07 CP: 1.00D+00 1.08D+00 5.44D-01 5.54D-01 4.53D-01 E= -5072.88522710844 Delta-E= -0.000000648412 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88522710844 IErMin= 6 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 8.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.422D-01 0.112D+00 0.224D+00 0.296D+00 0.329D+00 Coeff: -0.375D-02 0.422D-01 0.112D+00 0.224D+00 0.296D+00 0.329D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=8.69D-05 DE=-6.48D-07 OVMax= 1.35D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.08D+00 5.43D-01 5.90D-01 4.66D-01 CP: 4.19D-01 E= -5072.88522720513 Delta-E= -0.000000096694 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88522720513 IErMin= 7 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.202D-02 0.345D-01 0.880D-01 0.164D+00 0.311D+00 Coeff-Com: 0.401D+00 Coeff: -0.491D-03 0.202D-02 0.345D-01 0.880D-01 0.164D+00 0.311D+00 Coeff: 0.401D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.98D-05 DE=-9.67D-08 OVMax= 1.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.08D+00 5.54D-01 5.72D-01 5.34D-01 CP: 5.17D-01 3.95D-01 E= -5072.88522724409 Delta-E= -0.000000038955 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88522724409 IErMin= 8 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 5.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-03-0.899D-02-0.294D-03 0.143D-01 0.553D-01 0.160D+00 Coeff-Com: 0.304D+00 0.475D+00 Coeff: 0.505D-03-0.899D-02-0.294D-03 0.143D-01 0.553D-01 0.160D+00 Coeff: 0.304D+00 0.475D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.08D-08 MaxDP=1.15D-05 DE=-3.90D-08 OVMax= 2.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 1.08D+00 5.52D-01 5.80D-01 5.29D-01 CP: 5.49D-01 5.42D-01 6.89D-01 E= -5072.88522724987 Delta-E= -0.000000005784 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88522724987 IErMin= 9 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 6.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03-0.536D-02-0.309D-02 0.629D-03 0.172D-01 0.646D-01 Coeff-Com: 0.139D+00 0.268D+00 0.519D+00 Coeff: 0.332D-03-0.536D-02-0.309D-02 0.629D-03 0.172D-01 0.646D-01 Coeff: 0.139D+00 0.268D+00 0.519D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=7.37D-06 DE=-5.78D-09 OVMax= 9.99D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.08D+00 5.52D-01 5.81D-01 5.32D-01 CP: 5.58D-01 5.61D-01 8.11D-01 9.88D-01 E= -5072.88522725104 Delta-E= -0.000000001164 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88522725104 IErMin=10 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-04-0.880D-03-0.200D-02-0.398D-02-0.519D-02-0.486D-02 Coeff-Com: 0.191D-02 0.384D-01 0.366D+00 0.610D+00 Coeff: 0.737D-04-0.880D-03-0.200D-02-0.398D-02-0.519D-02-0.486D-02 Coeff: 0.191D-02 0.384D-01 0.366D+00 0.610D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=8.57D-06 DE=-1.16D-09 OVMax= 1.14D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.08D+00 5.52D-01 5.81D-01 5.35D-01 CP: 5.67D-01 5.82D-01 8.93D-01 1.39D+00 8.99D-01 E= -5072.88522725209 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88522725209 IErMin=11 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-04 0.176D-02-0.250D-03-0.367D-02-0.124D-01-0.339D-01 Coeff-Com: -0.626D-01-0.898D-01 0.793D-01 0.540D+00 0.581D+00 Coeff: -0.908D-04 0.176D-02-0.250D-03-0.367D-02-0.124D-01-0.339D-01 Coeff: -0.626D-01-0.898D-01 0.793D-01 0.540D+00 0.581D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=8.54D-06 DE=-1.05D-09 OVMax= 1.09D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 1.00D+00 1.08D+00 5.52D-01 5.82D-01 5.36D-01 CP: 5.72D-01 6.01D-01 9.90D-01 1.64D+00 1.47D+00 CP: 8.52D-01 E= -5072.88522725260 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88522725260 IErMin=12 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.183D-02 0.866D-03-0.663D-03-0.673D-02-0.234D-01 Coeff-Com: -0.495D-01-0.892D-01-0.141D+00 0.753D-01 0.440D+00 0.792D+00 Coeff: -0.109D-03 0.183D-02 0.866D-03-0.663D-03-0.673D-02-0.234D-01 Coeff: -0.495D-01-0.892D-01-0.141D+00 0.753D-01 0.440D+00 0.792D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=8.99D-06 DE=-5.06D-10 OVMax= 1.09D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.72D-09 CP: 1.00D+00 1.08D+00 5.53D-01 5.82D-01 5.37D-01 CP: 5.78D-01 6.17D-01 1.08D+00 1.96D+00 1.77D+00 CP: 1.40D+00 1.07D+00 E= -5072.88522725185 Delta-E= 0.000000000749 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88522725260 IErMin=13 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-04 0.543D-03 0.714D-03 0.112D-02 0.512D-03-0.194D-02 Coeff-Com: -0.859D-02-0.252D-01-0.143D+00-0.193D+00 0.558D-01 0.598D+00 Coeff-Com: 0.716D+00 Coeff: -0.403D-04 0.543D-03 0.714D-03 0.112D-02 0.512D-03-0.194D-02 Coeff: -0.859D-02-0.252D-01-0.143D+00-0.193D+00 0.558D-01 0.598D+00 Coeff: 0.716D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=6.30D-06 DE= 7.49D-10 OVMax= 7.63D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.17D-09 CP: 1.00D+00 1.08D+00 5.53D-01 5.82D-01 5.38D-01 CP: 5.81D-01 6.29D-01 1.14D+00 2.16D+00 2.06D+00 CP: 1.64D+00 1.55D+00 9.03D-01 E= -5072.88522725187 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.83D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -5072.88522725260 IErMin=14 ErrMin= 6.83D-08 ErrMax= 6.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-05-0.131D-03 0.256D-03 0.960D-03 0.217D-02 0.511D-02 Coeff-Com: 0.737D-02 0.672D-02-0.625D-01-0.159D+00-0.818D-01 0.207D+00 Coeff-Com: 0.511D+00 0.563D+00 Coeff: 0.190D-05-0.131D-03 0.256D-03 0.960D-03 0.217D-02 0.511D-02 Coeff: 0.737D-02 0.672D-02-0.625D-01-0.159D+00-0.818D-01 0.207D+00 Coeff: 0.511D+00 0.563D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.51D-09 MaxDP=2.31D-06 DE=-2.18D-11 OVMax= 2.84D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.58D-09 CP: 1.00D+00 1.08D+00 5.53D-01 5.82D-01 5.39D-01 CP: 5.83D-01 6.33D-01 1.16D+00 2.23D+00 2.15D+00 CP: 1.76D+00 1.68D+00 1.13D+00 7.42D-01 E= -5072.88522725262 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88522725262 IErMin=15 ErrMin= 1.99D-08 ErrMax= 1.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 3.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-05-0.150D-03 0.722D-04 0.461D-03 0.129D-02 0.345D-02 Coeff-Com: 0.566D-02 0.741D-02-0.198D-01-0.738D-01-0.579D-01 0.499D-01 Coeff-Com: 0.223D+00 0.352D+00 0.508D+00 Coeff: 0.627D-05-0.150D-03 0.722D-04 0.461D-03 0.129D-02 0.345D-02 Coeff: 0.566D-02 0.741D-02-0.198D-01-0.738D-01-0.579D-01 0.499D-01 Coeff: 0.223D+00 0.352D+00 0.508D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.33D-09 MaxDP=5.26D-07 DE=-7.49D-10 OVMax= 6.49D-07 SCF Done: E(RB3LYP) = -5072.88522725 A.U. after 15 cycles NFock= 15 Conv=0.13D-08 -V/T= 2.0158 KE= 4.994046888484D+03 PE=-4.948574221142D+04 EE= 2.066760138532D+04 Leave Link 502 at Tue Apr 1 22:25:46 2025, MaxMem= 4026531840 cpu: 6227.9 elap: 346.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 22:25:46 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75073 LenP2D= 218331. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 22:25:47 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 22:25:47 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 22:27:06 2025, MaxMem= 4026531840 cpu: 1420.8 elap: 79.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89190563D+01 1.10470066D+00-1.31741522D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001255832 -0.000161093 -0.001197413 2 1 -0.000648067 -0.000175673 0.000325858 3 6 -0.000515518 -0.000665875 -0.000535813 4 1 0.000037735 -0.000021710 0.000042722 5 6 0.000251276 -0.000212037 0.001237456 6 1 -0.000061817 0.000099674 -0.000114749 7 1 -0.000015611 0.000016722 -0.000069698 8 6 -0.000542930 0.000297231 -0.000712442 9 1 -0.000037472 0.000039032 0.000051969 10 1 0.000076420 -0.000047190 -0.000033402 11 16 0.000342421 0.000430271 -0.000479473 12 6 -0.000082837 0.000063782 0.000145634 13 1 -0.000023909 0.000021784 0.000004100 14 1 0.000005809 -0.000035210 0.000027693 15 1 0.000003272 0.000015512 0.000015709 16 6 -0.000527898 0.000998568 -0.000295277 17 8 0.000059143 -0.000006054 0.000089230 18 7 0.000230121 -0.000133364 -0.000166685 19 1 0.000030978 0.000034483 -0.000020689 20 6 0.000119371 -0.000242231 -0.000022837 21 1 0.000021331 0.000017903 -0.000015414 22 6 -0.000070399 0.000041640 -0.000027233 23 1 0.000030709 -0.000019850 0.000046757 24 1 -0.000015944 0.000035075 0.000012373 25 16 0.000151955 0.000254126 -0.000010941 26 6 -0.000256881 0.000467488 0.000536584 27 8 0.000159867 -0.000188170 -0.000209506 28 7 -0.000273376 0.000095715 -0.000287179 29 1 0.000025841 0.000000319 0.000213074 30 6 -0.000002618 -0.000157193 0.000428496 31 1 -0.000070535 -0.000034961 0.000027293 32 6 -0.000064440 0.000050549 -0.000126242 33 1 0.000029965 -0.000017858 0.000007066 34 1 -0.000010897 -0.000007415 -0.000020034 35 16 0.000200067 0.000083087 0.000120205 36 6 0.000376908 0.000537256 -0.000037949 37 8 -0.000157413 -0.000224137 -0.000059397 38 7 -0.000158168 -0.000148364 0.000095778 39 1 0.000024564 -0.000044774 -0.000009263 40 6 -0.000083083 0.000092182 0.000052191 41 1 0.000035217 0.000051985 -0.000006855 42 6 0.000025596 0.000012600 -0.000082882 43 1 0.000005348 0.000006057 0.000022429 44 1 -0.000029400 0.000008545 -0.000056879 45 6 0.000040460 -0.000069078 0.000049422 46 7 -0.000107612 0.000048569 0.000057438 47 1 -0.000001387 -0.000010036 0.000024689 48 6 0.000114251 -0.000050985 -0.000146289 49 1 0.000018046 0.000017467 0.000020361 50 7 0.000016110 0.000016890 0.000150759 51 6 0.000029057 0.000026586 -0.000042880 52 1 0.000003123 -0.000006047 0.000019043 53 6 0.000443979 -0.000345417 -0.000336844 54 8 -0.000096495 0.000091169 0.000202143 55 26 0.000201630 -0.000361505 0.000478570 56 6 -0.000073455 -0.000085921 -0.000143280 57 6 -0.000001728 0.000108641 -0.000094463 58 6 0.000018560 -0.000093551 0.000276957 59 6 0.000009420 -0.000132222 0.000053983 60 7 -0.000028759 0.000190352 -0.000206682 61 6 0.000171495 -0.000099379 0.000319123 62 6 -0.000058081 0.000100926 -0.000251212 63 6 0.000203966 -0.000559875 0.000111332 64 6 -0.000461555 0.000046195 -0.000032629 65 6 -0.000200342 0.000374928 -0.000082116 66 6 -0.000189150 0.000439156 -0.000078425 67 6 0.000238156 -0.000980919 0.000150656 68 6 0.000446432 0.000338696 -0.000186495 69 8 -0.000321763 -0.000087432 0.000202123 70 8 -0.000638687 0.000513578 0.001321664 71 7 0.000002342 -0.000050707 -0.000004652 72 6 -0.000085809 0.000005163 -0.000041042 73 6 -0.000087983 0.000098663 0.000040551 74 6 0.000057874 0.000021623 -0.000172549 75 6 0.000167408 -0.000167318 0.000048550 76 6 0.000056741 0.000045921 0.000026019 77 6 -0.000255068 -0.000220460 0.000037368 78 6 0.000073983 0.000032834 0.000023433 79 7 0.000072367 0.000111679 -0.000025736 80 6 -0.000099432 0.000104186 -0.000031486 81 6 0.000044336 0.000111644 -0.000253499 82 6 -0.000045311 -0.000050512 0.000115914 83 6 0.000080091 0.000030909 -0.000115073 84 6 0.000271176 -0.000060144 -0.000041155 85 6 -0.000267637 -0.000153999 -0.000160309 86 6 0.000052479 0.000085938 0.000009535 87 7 -0.000190991 -0.000162304 -0.000085507 88 6 0.000138357 0.000099014 0.000145312 89 6 0.000008517 -0.000028926 0.000069852 90 6 0.000026163 0.000061818 0.000064028 91 6 -0.000145933 0.000028460 0.000013294 92 6 -0.000017307 0.000016804 0.000004957 93 6 0.000083266 0.000008927 0.000118040 94 6 -0.000062708 -0.000028142 -0.000170946 95 6 -0.000299679 -0.000103928 -0.000273091 96 8 -0.000047121 0.000200680 0.000225509 97 8 0.000099957 0.000089830 -0.000060648 98 1 -0.000007409 -0.000012365 -0.000020281 99 1 -0.000000403 -0.000004425 0.000001634 100 1 0.000011499 0.000009643 -0.000004549 101 1 -0.000168724 -0.000016313 0.000028738 102 1 -0.000093317 0.000058034 0.000100742 103 1 -0.000036554 0.000024032 0.000038029 104 1 0.000045521 0.000007437 0.000003053 105 1 0.000020382 -0.000046743 0.000026646 106 1 -0.000026572 -0.000024680 -0.000000224 107 1 0.000201427 0.000020830 0.000023004 108 1 0.000028312 0.000063452 0.000047053 109 1 -0.000061698 -0.000108568 0.000022806 110 1 -0.000055104 0.000049429 0.000085190 111 1 0.000013469 -0.000068349 -0.000023233 112 1 -0.000012931 -0.000032317 0.000066006 113 1 -0.000018181 -0.000010284 0.000017456 114 1 0.000018016 -0.000011283 -0.000019999 115 1 -0.000015009 -0.000004959 -0.000004185 116 1 -0.000022933 -0.000012694 -0.000012520 117 1 0.000015388 -0.000024126 0.000022246 118 1 -0.000152997 0.000033335 0.000180434 119 1 -0.000122312 -0.000123275 0.000074598 120 1 0.000067475 -0.000004865 0.000024433 121 1 0.000020241 -0.000015665 -0.000034672 122 1 0.000076485 0.000055099 -0.000042790 123 1 -0.000035822 -0.000032641 0.000016756 124 1 0.000011576 0.000010953 -0.000016445 125 1 -0.000004044 -0.000050564 -0.000042688 126 1 -0.000005104 0.000014694 0.000022830 127 1 0.000015793 0.000094008 -0.000008497 128 1 -0.000034651 0.000023790 0.000013143 129 1 0.000051844 0.000047355 -0.000072667 130 6 0.000447483 0.000377372 0.000052756 131 8 -0.000005903 -0.000106749 -0.000085496 132 6 0.000192879 -0.000328295 0.000186130 133 1 -0.000066648 -0.000041232 -0.000005508 134 1 -0.000026888 0.000013553 -0.000109616 135 1 0.000172769 0.000390262 -0.000201065 136 7 -0.000057514 -0.000603682 0.000452206 137 1 0.000812094 -0.000296371 -0.000475735 138 1 -0.000162662 -0.000039665 -0.000230842 139 6 -0.001383492 0.000010407 0.000088892 140 8 0.000586549 0.000097476 -0.000010551 141 6 0.000290566 0.000167527 0.000163683 142 1 0.000026985 0.000045646 -0.000055959 143 1 0.000067506 -0.000025963 -0.000019827 144 1 0.000031449 -0.000123297 -0.000033390 145 7 0.000128358 -0.000126707 -0.000106820 146 1 -0.000044592 -0.000040324 -0.000021348 147 1 -0.000019533 -0.000023796 -0.000000668 148 6 0.000385441 -0.000579759 -0.000691927 149 8 -0.000243987 0.000414767 0.000076381 150 6 -0.000389990 -0.000681475 -0.000017350 151 1 0.000257246 0.000119154 0.000033533 152 1 0.000145629 0.000266922 -0.000009525 153 1 0.000014791 0.000325794 0.000131505 154 7 -0.000064257 0.000087308 0.000077062 155 1 -0.000023432 0.000004032 0.000041298 156 1 -0.000050792 0.000002257 0.000012158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383492 RMS 0.000235929 Leave Link 716 at Tue Apr 1 22:27:06 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005423941 RMS 0.000627979 Search for a local minimum. Step number 79 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62798D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 DE= -5.85D-05 DEPred=-5.52D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.7933D+00 3.2157D-01 Trust test= 1.06D+00 RLast= 1.07D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 ITU= -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00064 0.00087 0.00120 0.00127 0.00232 Eigenvalues --- 0.00256 0.00260 0.00268 0.00274 0.00329 Eigenvalues --- 0.00349 0.00401 0.00454 0.00471 0.00516 Eigenvalues --- 0.00536 0.00571 0.00635 0.00677 0.00704 Eigenvalues --- 0.00710 0.00733 0.00781 0.00795 0.00870 Eigenvalues --- 0.00887 0.00916 0.00974 0.01024 0.01089 Eigenvalues --- 0.01141 0.01191 0.01242 0.01290 0.01341 Eigenvalues --- 0.01363 0.01390 0.01404 0.01409 0.01444 Eigenvalues --- 0.01466 0.01475 0.01534 0.01555 0.01575 Eigenvalues --- 0.01602 0.01611 0.01628 0.01640 0.01676 Eigenvalues --- 0.01688 0.01766 0.01815 0.01842 0.01875 Eigenvalues --- 0.01911 0.01940 0.01967 0.01973 0.01982 Eigenvalues --- 0.02005 0.02023 0.02028 0.02056 0.02071 Eigenvalues --- 0.02078 0.02123 0.02142 0.02150 0.02165 Eigenvalues --- 0.02182 0.02205 0.02246 0.02271 0.02283 Eigenvalues --- 0.02309 0.02348 0.02494 0.02574 0.02643 Eigenvalues --- 0.02792 0.02867 0.02905 0.02942 0.02977 Eigenvalues --- 0.03143 0.03266 0.03371 0.03470 0.03586 Eigenvalues --- 0.03651 0.03717 0.03809 0.03876 0.03909 Eigenvalues --- 0.04085 0.04198 0.04239 0.04373 0.04425 Eigenvalues --- 0.04622 0.04703 0.04756 0.04800 0.04840 Eigenvalues --- 0.04897 0.05005 0.05037 0.05063 0.05091 Eigenvalues --- 0.05182 0.05235 0.05335 0.05353 0.05356 Eigenvalues --- 0.05425 0.05460 0.05585 0.05670 0.05677 Eigenvalues --- 0.05687 0.05696 0.05763 0.05800 0.05861 Eigenvalues --- 0.05975 0.06085 0.06148 0.06277 0.06537 Eigenvalues --- 0.06682 0.06789 0.06839 0.06913 0.06932 Eigenvalues --- 0.06998 0.07015 0.07051 0.07071 0.07078 Eigenvalues --- 0.07156 0.07179 0.07181 0.07202 0.07239 Eigenvalues --- 0.07258 0.07364 0.07472 0.07517 0.07544 Eigenvalues --- 0.07666 0.07828 0.08048 0.08256 0.08403 Eigenvalues --- 0.08988 0.09143 0.09258 0.09573 0.09664 Eigenvalues --- 0.09788 0.09895 0.10014 0.10065 0.10410 Eigenvalues --- 0.10497 0.10949 0.11263 0.11661 0.11696 Eigenvalues --- 0.11872 0.12236 0.12842 0.13043 0.13302 Eigenvalues --- 0.13365 0.13587 0.13660 0.13739 0.14006 Eigenvalues --- 0.14189 0.14323 0.14492 0.14611 0.15280 Eigenvalues --- 0.15436 0.15610 0.15641 0.15793 0.15864 Eigenvalues --- 0.15881 0.15909 0.15919 0.15959 0.15976 Eigenvalues --- 0.15987 0.15991 0.15993 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16012 0.16015 Eigenvalues --- 0.16021 0.16024 0.16033 0.16046 0.16053 Eigenvalues --- 0.16074 0.16086 0.16111 0.16132 0.16189 Eigenvalues --- 0.16272 0.16310 0.16380 0.16472 0.16534 Eigenvalues --- 0.16837 0.16922 0.17300 0.17618 0.17875 Eigenvalues --- 0.18032 0.18413 0.18631 0.18888 0.19004 Eigenvalues --- 0.19124 0.19380 0.19422 0.19625 0.20021 Eigenvalues --- 0.20195 0.20516 0.20732 0.21095 0.21352 Eigenvalues --- 0.21779 0.21884 0.22437 0.22616 0.22801 Eigenvalues --- 0.22892 0.22992 0.23095 0.23124 0.23353 Eigenvalues --- 0.23516 0.23562 0.23602 0.23692 0.23733 Eigenvalues --- 0.23810 0.23959 0.24009 0.24222 0.24318 Eigenvalues --- 0.24355 0.24447 0.24558 0.24675 0.24746 Eigenvalues --- 0.24802 0.24834 0.24879 0.24907 0.24918 Eigenvalues --- 0.24933 0.24980 0.24986 0.24992 0.25005 Eigenvalues --- 0.25031 0.25035 0.25075 0.25328 0.25351 Eigenvalues --- 0.25452 0.25765 0.25940 0.26135 0.26545 Eigenvalues --- 0.26677 0.27111 0.27494 0.27610 0.27877 Eigenvalues --- 0.27952 0.28198 0.28348 0.28465 0.28521 Eigenvalues --- 0.28687 0.28711 0.28768 0.29062 0.29682 Eigenvalues --- 0.29880 0.30458 0.30506 0.30601 0.30924 Eigenvalues --- 0.31374 0.31648 0.31799 0.31923 0.32025 Eigenvalues --- 0.32408 0.32457 0.32518 0.32530 0.32746 Eigenvalues --- 0.32868 0.33354 0.33724 0.33798 0.33858 Eigenvalues --- 0.33873 0.33890 0.33905 0.33913 0.33951 Eigenvalues --- 0.33961 0.33975 0.33976 0.33990 0.34009 Eigenvalues --- 0.34024 0.34069 0.34109 0.34148 0.34161 Eigenvalues --- 0.34168 0.34188 0.34212 0.34225 0.34238 Eigenvalues --- 0.34254 0.34275 0.34286 0.34331 0.34336 Eigenvalues --- 0.34344 0.34355 0.34364 0.34372 0.34379 Eigenvalues --- 0.34394 0.34406 0.34419 0.34425 0.34437 Eigenvalues --- 0.34442 0.34449 0.34453 0.34457 0.34496 Eigenvalues --- 0.34507 0.34528 0.34543 0.34566 0.34597 Eigenvalues --- 0.34606 0.34675 0.34695 0.34708 0.34744 Eigenvalues --- 0.34755 0.34907 0.34938 0.35063 0.35249 Eigenvalues --- 0.35335 0.35582 0.35589 0.35678 0.35812 Eigenvalues --- 0.36073 0.36156 0.36308 0.36402 0.37017 Eigenvalues --- 0.37519 0.37655 0.38126 0.38634 0.39230 Eigenvalues --- 0.39453 0.39599 0.40883 0.41205 0.41754 Eigenvalues --- 0.41932 0.42183 0.43121 0.43933 0.44165 Eigenvalues --- 0.44561 0.44728 0.45193 0.45220 0.45380 Eigenvalues --- 0.45462 0.45936 0.45951 0.46022 0.46119 Eigenvalues --- 0.46165 0.46498 0.47199 0.47773 0.48409 Eigenvalues --- 0.48527 0.48672 0.48954 0.49081 0.49311 Eigenvalues --- 0.49968 0.50709 0.51294 0.51389 0.52134 Eigenvalues --- 0.52587 0.52619 0.53002 0.53776 0.54302 Eigenvalues --- 0.55800 0.58524 0.58818 0.65616 0.70833 Eigenvalues --- 0.75795 0.78046 0.79151 0.82673 0.85111 Eigenvalues --- 0.88180 0.89104 0.90096 0.90820 0.91246 Eigenvalues --- 0.91972 0.92460 0.93231 1.48727 2.95225 Eigenvalues --- 5.00813 24.38334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 RFO step: Lambda=-1.10099546D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -5.85D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7102228396D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 2.49D-04 Info= 0 Equed=N FErr= 8.76D-14 BErr= 4.87D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.87141 -0.33745 -0.34140 -0.22487 0.03231 Iteration 1 RMS(Cart)= 0.01034881 RMS(Int)= 0.00011455 Iteration 2 RMS(Cart)= 0.00012405 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000564 ITry= 1 IFail=0 DXMaxC= 8.42D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95718 -0.00050 -0.00061 -0.00091 -0.00152 1.95565 R2 2.74896 0.00024 0.00140 -0.00053 0.00087 2.74983 R3 2.58733 -0.00050 0.00093 -0.00060 0.00033 2.58766 R4 2.06251 0.00000 -0.00010 0.00001 -0.00009 2.06242 R5 2.92296 -0.00140 -0.00005 -0.00014 -0.00019 2.92277 R6 2.92912 0.00016 0.00013 0.00025 0.00038 2.92950 R7 2.07073 0.00000 -0.00020 -0.00001 -0.00021 2.07053 R8 2.07189 0.00005 -0.00010 0.00009 -0.00001 2.07188 R9 2.89172 -0.00031 -0.00036 0.00006 -0.00031 2.89141 R10 2.06319 -0.00001 0.00017 -0.00007 0.00011 2.06329 R11 2.05920 0.00007 -0.00038 0.00019 -0.00018 2.05902 R12 3.48526 0.00125 0.00115 -0.00047 0.00068 3.48594 R13 3.45062 -0.00005 0.00009 -0.00012 -0.00003 3.45059 R14 4.80796 -0.00075 0.00009 -0.00006 0.00003 4.80799 R15 2.06568 0.00002 -0.00009 0.00004 -0.00004 2.06564 R16 2.06396 -0.00002 0.00005 -0.00007 -0.00002 2.06395 R17 2.06591 -0.00001 -0.00003 -0.00001 -0.00003 2.06587 R18 2.32709 -0.00006 0.00099 -0.00014 0.00085 2.32794 R19 2.57260 0.00104 -0.00203 0.00079 -0.00123 2.57137 R20 1.91937 0.00001 -0.00010 0.00001 -0.00009 1.91929 R21 2.76269 0.00007 -0.00014 0.00023 0.00008 2.76277 R22 2.59749 0.00027 -0.00013 0.00025 0.00013 2.59762 R23 2.06876 -0.00003 0.00002 0.00003 0.00005 2.06881 R24 2.91784 0.00003 0.00018 -0.00037 -0.00018 2.91765 R25 2.90649 0.00011 -0.00010 0.00038 0.00028 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-2.94624 D367 2.18490 0.00004 0.04558 -0.00068 0.04491 2.22981 D368 -2.01812 0.00011 0.04788 -0.00055 0.04733 -1.97079 D369 0.09707 -0.00000 0.04678 -0.00130 0.04548 0.14255 D370 3.09148 0.00003 0.00005 -0.00091 -0.00086 3.09061 D371 -0.01605 0.00003 0.00063 -0.00152 -0.00089 -0.01694 D372 -0.02890 0.00007 0.00012 -0.00023 -0.00011 -0.02901 D373 -3.13643 0.00007 0.00069 -0.00083 -0.00014 -3.13657 D374 -1.12915 0.00006 -0.00613 -0.00063 -0.00675 -1.13590 D375 1.02222 0.00001 -0.00769 -0.00011 -0.00780 1.01442 D376 3.12270 0.00005 -0.00704 -0.00010 -0.00714 3.11556 D377 1.98598 0.00002 -0.00620 -0.00149 -0.00769 1.97830 D378 -2.14584 -0.00003 -0.00776 -0.00097 -0.00873 -2.15457 D379 -0.04535 0.00001 -0.00711 -0.00096 -0.00807 -0.05342 D380 1.16086 -0.00013 0.00170 -0.00084 0.00086 1.16172 D381 -3.03925 -0.00010 0.00150 -0.00040 0.00111 -3.03815 D382 -0.95704 -0.00012 0.00169 -0.00076 0.00093 -0.95611 D383 -1.05943 0.00012 0.00297 -0.00127 0.00170 -1.05772 D384 1.02365 0.00015 0.00278 -0.00082 0.00195 1.02560 D385 3.10586 0.00013 0.00296 -0.00119 0.00178 3.10764 D386 3.10668 -0.00004 0.00238 -0.00146 0.00093 3.10761 D387 -1.09343 -0.00000 0.00219 -0.00101 0.00118 -1.09225 D388 0.98879 -0.00002 0.00238 -0.00138 0.00100 0.98978 D389 0.04683 0.00003 0.00298 0.00181 0.00479 0.05162 D390 -3.08018 0.00005 0.00193 0.00172 0.00365 -3.07654 D391 3.13626 0.00011 0.00176 0.00010 0.00185 3.13812 D392 0.00925 0.00013 0.00071 0.00000 0.00071 0.00996 D393 -0.10707 -0.00048 -0.00206 0.00015 -0.00191 -0.10898 D394 3.06975 0.00006 -0.00170 -0.00173 -0.00343 3.06633 D395 3.08753 -0.00055 -0.00083 0.00191 0.00107 3.08860 D396 -0.01883 -0.00001 -0.00047 0.00003 -0.00044 -0.01927 D397 -3.12302 -0.00019 -0.00173 -0.00013 -0.00186 -3.12488 D398 0.02577 -0.00003 -0.00163 0.00012 -0.00152 0.02425 D399 0.00419 -0.00022 -0.00070 -0.00003 -0.00073 0.00346 D400 -3.13022 -0.00005 -0.00060 0.00021 -0.00039 -3.13061 D401 -0.01485 0.00020 0.00037 0.00005 0.00042 -0.01443 D402 3.12089 0.00043 -0.00266 0.00149 -0.00117 3.11973 D403 3.11916 0.00002 0.00027 -0.00021 0.00006 3.11922 D404 -0.02828 0.00026 -0.00276 0.00123 -0.00153 -0.02981 D405 -1.00107 -0.00010 0.00169 0.00047 0.00216 -0.99891 D406 1.09296 -0.00010 0.00167 0.00049 0.00216 1.09512 D407 -3.10243 -0.00009 0.00152 0.00057 0.00209 -3.10034 D408 2.14932 0.00010 0.00181 0.00077 0.00258 2.15190 D409 -2.03983 0.00010 0.00179 0.00079 0.00258 -2.03725 D410 0.04796 0.00011 0.00164 0.00087 0.00251 0.05047 D411 -3.08503 0.00043 0.00041 -0.00190 -0.00148 -3.08651 D412 0.02166 -0.00012 0.00005 -0.00005 -0.00000 0.02166 D413 0.06220 0.00020 0.00333 -0.00329 0.00005 0.06225 D414 -3.11430 -0.00034 0.00296 -0.00144 0.00153 -3.11277 D415 1.88461 -0.00034 -0.00116 -0.00338 -0.00454 1.88007 D416 -2.32636 -0.00033 -0.00122 -0.00240 -0.00362 -2.32998 D417 -0.28315 -0.00016 -0.00180 -0.00243 -0.00422 -0.28738 D418 -1.26393 -0.00006 -0.00476 -0.00167 -0.00643 -1.27035 D419 0.80829 -0.00006 -0.00482 -0.00069 -0.00551 0.80279 D420 2.85149 0.00012 -0.00539 -0.00072 -0.00611 2.84539 D421 1.82833 -0.00020 -0.00756 0.00191 -0.00565 1.82267 D422 -2.35911 0.00003 -0.00989 0.00317 -0.00672 -2.36583 D423 -0.32398 -0.00008 -0.00942 0.00234 -0.00708 -0.33106 D424 -0.29020 -0.00013 -0.00731 0.00100 -0.00631 -0.29650 D425 1.80555 0.00010 -0.00964 0.00226 -0.00737 1.79817 D426 -2.44250 -0.00000 -0.00916 0.00143 -0.00773 -2.45023 D427 -2.30819 -0.00026 -0.00699 0.00106 -0.00593 -2.31412 D428 -0.21245 -0.00003 -0.00932 0.00232 -0.00700 -0.21944 D429 1.82269 -0.00014 -0.00885 0.00149 -0.00736 1.81533 D430 -3.05346 0.00002 0.00992 -0.00767 0.00225 -3.05121 D431 0.09508 -0.00001 0.00989 -0.00694 0.00295 0.09803 D432 1.10428 -0.00007 0.01284 -0.00869 0.00415 1.10843 D433 -2.03036 -0.00010 0.01281 -0.00795 0.00485 -2.02551 D434 -0.87240 0.00002 0.01139 -0.00789 0.00349 -0.86891 D435 2.27614 -0.00000 0.01135 -0.00716 0.00419 2.28033 D436 -3.04533 -0.00010 0.01770 -0.00226 0.01544 -3.02989 D437 -0.96096 0.00001 0.01716 -0.00163 0.01553 -0.94543 D438 1.11887 -0.00019 0.01783 -0.00188 0.01595 1.13482 D439 0.09301 0.00004 0.01790 -0.00415 0.01375 0.10676 D440 2.17738 0.00015 0.01737 -0.00352 0.01384 2.19123 D441 -2.02598 -0.00005 0.01804 -0.00377 0.01427 -2.01171 D442 -2.35756 0.00019 -0.00797 -0.00447 -0.01244 -2.37001 D443 -0.22797 0.00018 -0.00779 -0.00453 -0.01232 -0.24029 D444 1.88667 0.00011 -0.00816 -0.00515 -0.01331 1.87335 D445 0.78145 -0.00020 -0.00116 -0.01246 -0.01362 0.76783 D446 2.91104 -0.00022 -0.00098 -0.01252 -0.01350 2.89754 D447 -1.25751 -0.00028 -0.00135 -0.01314 -0.01449 -1.27200 D448 -1.19477 -0.00031 -0.01197 -0.02079 -0.03276 -1.22753 D449 0.89529 -0.00003 -0.01289 -0.01985 -0.03274 0.86255 D450 2.99852 -0.00021 -0.00956 -0.02010 -0.02966 2.96886 D451 1.92664 -0.00010 -0.01081 -0.01914 -0.02995 1.89668 D452 -2.26649 0.00019 -0.01173 -0.01820 -0.02994 -2.29642 D453 -0.16326 0.00000 -0.00840 -0.01845 -0.02685 -0.19011 Item Value Threshold Converged? Maximum Force 0.005424 0.002500 NO RMS Force 0.000628 0.001667 YES Maximum Displacement 0.084235 0.010000 NO RMS Displacement 0.010348 0.006667 NO Predicted change in Energy=-5.262084D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 22:27:06 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.674452 -1.646674 2.810026 2 1 0 16.311560 -2.190223 2.202049 3 6 0 14.917211 -0.602723 2.136081 4 1 0 14.424066 0.006482 2.895557 5 6 0 15.824534 0.240186 1.209559 6 1 0 16.167293 -0.425309 0.409473 7 1 0 15.208895 1.013544 0.735234 8 6 0 17.107185 0.820180 1.809159 9 1 0 17.539352 0.117938 2.524856 10 1 0 17.831558 0.963084 1.007871 11 16 0 17.039390 2.421211 2.722914 12 6 0 16.208058 3.481810 1.490760 13 1 0 15.157617 3.198107 1.386214 14 1 0 16.273348 4.506375 1.863440 15 1 0 16.715811 3.423346 0.524384 16 6 0 13.799454 -1.168145 1.222785 17 8 0 12.691466 -0.635976 1.140782 18 7 0 21.440752 10.764659 0.041285 19 1 0 21.230675 10.700739 -0.950337 20 6 0 21.180270 9.531665 0.782438 21 1 0 20.189614 9.561846 1.247421 22 6 0 21.278441 8.327685 -0.179120 23 1 0 22.289897 8.272816 -0.595122 24 1 0 21.091878 7.400350 0.370629 25 16 0 20.119737 8.382159 -1.596831 26 6 0 22.171263 9.300110 1.935854 27 8 0 21.784265 8.718727 2.953774 28 7 0 21.375198 9.401480 6.191423 29 1 0 20.411494 9.389833 5.881400 30 6 0 21.812801 8.321958 7.059152 31 1 0 22.064192 8.718308 8.049165 32 6 0 20.727329 7.238045 7.177300 33 1 0 20.553927 6.770280 6.203547 34 1 0 21.079916 6.470229 7.871202 35 16 0 19.120462 7.933132 7.749521 36 6 0 23.115095 7.666987 6.560685 37 8 0 23.972510 7.279559 7.362586 38 7 0 23.222875 7.503539 5.218882 39 1 0 22.581807 7.986239 4.585113 40 6 0 24.445614 6.959114 4.637419 41 1 0 24.829238 6.224466 5.351891 42 6 0 24.201193 6.296117 3.267687 43 1 0 23.878806 7.061385 2.559463 44 1 0 25.172238 5.938571 2.898932 45 6 0 23.199327 5.184750 3.264379 46 7 0 23.513222 3.861135 3.543895 47 1 0 24.425713 3.496633 3.773007 48 6 0 22.377904 3.119168 3.430735 49 1 0 22.331346 2.051680 3.584795 50 7 0 21.357439 3.888637 3.101685 51 6 0 21.852891 5.171682 2.996482 52 1 0 21.211465 6.003178 2.749270 53 6 0 25.454303 8.125141 4.535440 54 8 0 25.627169 8.782056 3.505001 55 26 0 19.444555 3.241543 2.847798 56 6 0 20.383243 0.024019 3.592798 57 6 0 20.032015 2.627375 -0.458855 58 6 0 18.520247 6.463596 2.090514 59 6 0 18.880758 3.842401 6.148473 60 7 0 20.094421 1.647218 1.779145 61 6 0 20.326091 0.379308 2.243397 62 6 0 20.516832 -0.562995 1.138482 63 6 0 20.471532 0.186689 -0.005968 64 6 0 20.209440 1.561815 0.410949 65 6 0 20.596733 -0.309761 -1.418359 66 6 0 20.574908 -2.060664 1.282852 67 6 0 19.182230 -2.684849 1.538568 68 6 0 18.224305 -2.759136 0.322614 69 8 0 18.697099 -2.817424 -0.830916 70 8 0 16.979560 -2.804483 0.634055 71 7 0 19.303412 4.350518 1.138326 72 6 0 19.621279 3.923431 -0.125085 73 6 0 19.438998 4.986357 -1.087847 74 6 0 18.992931 6.082237 -0.375333 75 6 0 18.922161 5.661337 1.018610 76 6 0 19.697966 4.863081 -2.562850 77 6 0 18.631617 7.445046 -0.875417 78 6 0 17.544911 7.471430 -1.959694 79 7 0 18.768452 4.833502 3.915361 80 6 0 18.458684 6.080911 3.430467 81 6 0 18.089182 6.972968 4.511144 82 6 0 18.171356 6.230653 5.668840 83 6 0 18.612127 4.897155 5.270406 84 6 0 17.755306 8.426450 4.326258 85 6 0 17.911677 6.638917 7.087327 86 6 0 16.500540 7.185330 7.352012 87 7 0 19.610012 2.150830 4.535487 88 6 0 19.355962 2.581816 5.809714 89 6 0 19.670046 1.538296 6.779001 90 6 0 20.126003 0.461293 6.069395 91 6 0 20.063605 0.861990 4.658952 92 6 0 19.494463 1.675958 8.262398 93 6 0 20.607960 -0.865291 6.585433 94 6 0 19.656306 -2.065409 6.346545 95 6 0 20.100414 -3.040427 5.193270 96 8 0 19.280191 -3.950231 4.934226 97 8 0 21.226036 -2.815012 4.659868 98 1 0 20.056180 2.529437 8.668928 99 1 0 18.440421 1.828440 8.533916 100 1 0 19.836536 0.776586 8.782970 101 1 0 18.523637 8.927454 3.721380 102 1 0 16.796479 8.569237 3.807525 103 1 0 17.698358 8.952409 5.282791 104 1 0 20.544075 4.196461 -2.762920 105 1 0 18.832838 4.447634 -3.100012 106 1 0 19.934554 5.833749 -3.008887 107 1 0 20.125877 -1.297293 -1.495917 108 1 0 20.095665 0.356527 -2.130805 109 1 0 21.649016 -0.387853 -1.733006 110 1 0 19.587261 -2.670401 7.261306 111 1 0 18.634591 -1.728510 6.136568 112 1 0 16.290420 8.080152 6.759782 113 1 0 15.766437 6.419262 7.079758 114 1 0 16.365385 7.432521 8.412014 115 1 0 17.850155 6.921883 -2.854324 116 1 0 16.640479 6.994727 -1.566660 117 1 0 17.298286 8.499764 -2.250760 118 1 0 19.330233 -3.706105 1.914158 119 1 0 18.686965 -2.162953 2.362457 120 1 0 21.546758 -1.141731 6.087657 121 1 0 20.821987 -0.755563 7.657175 122 1 0 20.986932 -2.503417 0.370246 123 1 0 21.217152 -2.340542 2.126674 124 1 0 18.716974 4.016155 7.206747 125 1 0 18.233532 7.487533 1.873612 126 1 0 20.190929 2.422237 -1.512129 127 1 0 20.692232 -0.992355 3.839500 128 1 0 18.052238 5.774203 7.738179 129 1 0 18.287024 8.063764 -0.043616 130 6 0 15.237294 -2.196324 3.985544 131 8 0 14.334324 -1.703860 4.665001 132 6 0 15.954899 -3.477384 4.387602 133 1 0 15.454995 -3.887726 5.268766 134 1 0 15.908053 -4.208368 3.571002 135 1 0 17.021367 -3.339122 4.614310 136 7 0 14.164313 -2.247589 0.479004 137 1 0 15.142265 -2.559716 0.400974 138 1 0 13.501550 -2.546230 -0.222323 139 6 0 21.236776 11.988283 0.633454 140 8 0 21.095056 12.122717 1.841695 141 6 0 21.203518 13.175832 -0.319406 142 1 0 21.794467 13.989259 0.109921 143 1 0 21.580213 12.941248 -1.319836 144 1 0 20.170216 13.530477 -0.407790 145 7 0 23.449810 9.661891 1.707755 146 1 0 24.189224 9.433888 2.377287 147 1 0 23.677566 10.186600 0.876179 148 6 0 22.129556 10.532296 6.039913 149 8 0 23.265541 10.612622 6.503960 150 6 0 21.471664 11.648549 5.247693 151 1 0 21.393689 11.384788 4.187341 152 1 0 20.457952 11.851984 5.613041 153 1 0 22.080479 12.549087 5.341175 154 7 0 26.113105 8.377136 5.697493 155 1 0 25.689937 8.004882 6.548953 156 1 0 26.549824 9.289017 5.764081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0337199 0.0148785 0.0133241 Leave Link 202 at Tue Apr 1 22:27:06 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18751.9876233285 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 22:27:06 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75086 LenP2D= 218374. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1309 1317 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 22:27:10 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 22:27:10 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.002881 0.009153 0.000946 Rot= 1.000000 -0.000049 -0.000022 0.000106 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98321445711 Leave Link 401 at Tue Apr 1 22:27:21 2025, MaxMem= 4026531840 cpu: 187.9 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88370424530 DIIS: error= 6.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88370424530 IErMin= 1 ErrMin= 6.56D-04 ErrMax= 6.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-04 BMatP= 8.10D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.801 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=4.59D-03 OVMax= 4.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.71D-05 CP: 1.00D+00 E= -5072.88525780824 Delta-E= -0.001553562939 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88525780824 IErMin= 2 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 8.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-01 0.107D+01 Coeff: -0.749D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=6.59D-04 DE=-1.55D-03 OVMax= 1.94D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.35D-06 CP: 1.00D+00 1.08D+00 E= -5072.88526220198 Delta-E= -0.000004393736 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88526220198 IErMin= 2 ErrMin= 6.97D-05 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 4.32D-01 WtEn= 5.68D-01 Coeff-Com: -0.517D-01 0.656D+00 0.395D+00 Coeff-En: 0.000D+00 0.396D+00 0.604D+00 Coeff: -0.223D-01 0.509D+00 0.514D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.70D-06 MaxDP=7.52D-04 DE=-4.39D-06 OVMax= 3.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.92D-06 CP: 1.00D+00 1.09D+00 1.48D-01 E= -5072.88526459073 Delta-E= -0.000002388751 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88526459073 IErMin= 2 ErrMin= 6.97D-05 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.219D-01 0.256D+00 0.412D+00 0.354D+00 Coeff-En: 0.000D+00 0.000D+00 0.473D+00 0.527D+00 Coeff: -0.219D-01 0.256D+00 0.412D+00 0.354D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=3.54D-04 DE=-2.39D-06 OVMax= 2.20D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.09D+00 5.31D-01 3.36D-01 E= -5072.88527852104 Delta-E= -0.000013930312 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88527852104 IErMin= 5 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-02 0.878D-01 0.251D+00 0.272D+00 0.398D+00 Coeff: -0.819D-02 0.878D-01 0.251D+00 0.272D+00 0.398D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.24D-07 MaxDP=8.62D-05 DE=-1.39D-05 OVMax= 4.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 1.00D+00 1.09D+00 5.09D-01 4.63D-01 5.33D-01 E= -5072.88527933304 Delta-E= -0.000000812001 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88527933304 IErMin= 6 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.243D-01 0.123D+00 0.148D+00 0.296D+00 0.412D+00 Coeff: -0.268D-02 0.243D-01 0.123D+00 0.148D+00 0.296D+00 0.412D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=9.67D-05 DE=-8.12D-07 OVMax= 1.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.09D+00 5.19D-01 4.71D-01 5.73D-01 CP: 5.76D-01 E= -5072.88527937551 Delta-E= -0.000000042470 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88527937551 IErMin= 6 ErrMin= 1.04D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03-0.109D-02 0.496D-01 0.687D-01 0.177D+00 0.399D+00 Coeff-Com: 0.307D+00 Coeff: -0.352D-03-0.109D-02 0.496D-01 0.687D-01 0.177D+00 0.399D+00 Coeff: 0.307D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=5.55D-05 DE=-4.25D-08 OVMax= 9.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.09D+00 5.25D-01 4.68D-01 6.05D-01 CP: 6.59D-01 5.06D-01 E= -5072.88527942811 Delta-E= -0.000000052598 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88527942811 IErMin= 8 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 8.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-03-0.940D-02 0.321D-02 0.117D-01 0.586D-01 0.214D+00 Coeff-Com: 0.266D+00 0.455D+00 Coeff: 0.577D-03-0.940D-02 0.321D-02 0.117D-01 0.586D-01 0.214D+00 Coeff: 0.266D+00 0.455D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.90D-05 DE=-5.26D-08 OVMax= 3.69D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.45D-08 CP: 1.00D+00 1.09D+00 5.24D-01 4.73D-01 6.13D-01 CP: 7.41D-01 6.86D-01 8.78D-01 E= -5072.88527944028 Delta-E= -0.000000012169 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88527944028 IErMin= 9 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.473D-02-0.710D-02-0.611D-02-0.122D-02 0.398D-01 Coeff-Com: 0.800D-01 0.234D+00 0.665D+00 Coeff: 0.364D-03-0.473D-02-0.710D-02-0.611D-02-0.122D-02 0.398D-01 Coeff: 0.800D-01 0.234D+00 0.665D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.98D-08 MaxDP=3.06D-05 DE=-1.22D-08 OVMax= 3.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.09D+00 5.24D-01 4.74D-01 6.25D-01 CP: 7.88D-01 7.90D-01 1.16D+00 1.22D+00 E= -5072.88527944538 Delta-E= -0.000000005104 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88527944538 IErMin=10 ErrMin= 8.43D-07 ErrMax= 8.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 9.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.270D-02-0.662D-02-0.112D-01-0.368D-01-0.105D+00 Coeff-Com: -0.109D+00-0.121D+00 0.455D+00 0.932D+00 Coeff: -0.107D-03 0.270D-02-0.662D-02-0.112D-01-0.368D-01-0.105D+00 Coeff: -0.109D+00-0.121D+00 0.455D+00 0.932D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=4.77D-05 DE=-5.10D-09 OVMax= 5.25D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.09D+00 5.25D-01 4.77D-01 6.36D-01 CP: 8.55D-01 9.51D-01 1.52D+00 1.92D+00 1.16D+00 E= -5072.88527944966 Delta-E= -0.000000004278 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88527944966 IErMin=11 ErrMin= 4.04D-07 ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 4.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.456D-02-0.225D-02-0.658D-02-0.302D-01-0.106D+00 Coeff-Com: -0.129D+00-0.209D+00 0.649D-01 0.775D+00 0.638D+00 Coeff: -0.263D-03 0.456D-02-0.225D-02-0.658D-02-0.302D-01-0.106D+00 Coeff: -0.129D+00-0.209D+00 0.649D-01 0.775D+00 0.638D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=3.29D-05 DE=-4.28D-09 OVMax= 3.44D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.09D+00 5.26D-01 4.78D-01 6.43D-01 CP: 8.92D-01 1.06D+00 1.78D+00 2.35D+00 1.76D+00 CP: 8.09D-01 E= -5072.88527945036 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88527945036 IErMin=12 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.233D-02 0.420D-03-0.116D-02-0.980D-02-0.411D-01 Coeff-Com: -0.565D-01-0.107D+00-0.959D-01 0.250D+00 0.446D+00 0.613D+00 Coeff: -0.150D-03 0.233D-02 0.420D-03-0.116D-02-0.980D-02-0.411D-01 Coeff: -0.565D-01-0.107D+00-0.959D-01 0.250D+00 0.446D+00 0.613D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=1.47D-05 DE=-7.02D-10 OVMax= 1.42D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.43D-09 CP: 1.00D+00 1.09D+00 5.26D-01 4.79D-01 6.46D-01 CP: 9.10D-01 1.10D+00 1.89D+00 2.56D+00 1.91D+00 CP: 1.12D+00 7.88D-01 E= -5072.88527945011 Delta-E= 0.000000000255 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88527945036 IErMin=13 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 8.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-04 0.404D-03 0.854D-03 0.895D-03 0.114D-02-0.709D-03 Coeff-Com: -0.559D-02-0.192D-01-0.868D-01-0.336D-01 0.146D+00 0.444D+00 Coeff-Com: 0.552D+00 Coeff: -0.348D-04 0.404D-03 0.854D-03 0.895D-03 0.114D-02-0.709D-03 Coeff: -0.559D-02-0.192D-01-0.868D-01-0.336D-01 0.146D+00 0.444D+00 Coeff: 0.552D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=5.84D-06 DE= 2.55D-10 OVMax= 6.09D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.58D-09 CP: 1.00D+00 1.09D+00 5.26D-01 4.79D-01 6.48D-01 CP: 9.16D-01 1.11D+00 1.92D+00 2.63D+00 2.01D+00 CP: 1.17D+00 1.05D+00 6.51D-01 E= -5072.88527945175 Delta-E= -0.000000001641 Rises=F Damp=F DIIS: error= 8.32D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88527945175 IErMin=14 ErrMin= 8.32D-08 ErrMax= 8.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-05-0.205D-03 0.549D-03 0.921D-03 0.301D-02 0.849D-02 Coeff-Com: 0.791D-02 0.904D-02-0.451D-01-0.811D-01 0.138D-01 0.205D+00 Coeff-Com: 0.428D+00 0.450D+00 Coeff: 0.610D-05-0.205D-03 0.549D-03 0.921D-03 0.301D-02 0.849D-02 Coeff: 0.791D-02 0.904D-02-0.451D-01-0.811D-01 0.138D-01 0.205D+00 Coeff: 0.428D+00 0.450D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=1.95D-06 DE=-1.64D-09 OVMax= 2.26D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.81D-09 CP: 1.00D+00 1.09D+00 5.26D-01 4.79D-01 6.48D-01 CP: 9.18D-01 1.12D+00 1.93D+00 2.65D+00 2.03D+00 CP: 1.22D+00 1.08D+00 9.01D-01 7.01D-01 E= -5072.88527945144 Delta-E= 0.000000000313 Rises=F Damp=F DIIS: error= 3.79D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88527945175 IErMin=15 ErrMin= 3.79D-08 ErrMax= 3.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 9.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.220D-03 0.192D-03 0.431D-03 0.176D-02 0.582D-02 Coeff-Com: 0.631D-02 0.101D-01-0.118D-01-0.468D-01-0.218D-01 0.430D-01 Coeff-Com: 0.169D+00 0.298D+00 0.545D+00 Coeff: 0.113D-04-0.220D-03 0.192D-03 0.431D-03 0.176D-02 0.582D-02 Coeff: 0.631D-02 0.101D-01-0.118D-01-0.468D-01-0.218D-01 0.430D-01 Coeff: 0.169D+00 0.298D+00 0.545D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.38D-09 MaxDP=9.84D-07 DE= 3.13D-10 OVMax= 9.98D-07 SCF Done: E(RB3LYP) = -5072.88527945 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0158 KE= 4.994047406850D+03 PE=-4.948732681443D+04 EE= 2.066840650480D+04 Leave Link 502 at Tue Apr 1 22:33:11 2025, MaxMem= 4026531840 cpu: 6292.5 elap: 350.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 22:33:11 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75086 LenP2D= 218374. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 22:33:12 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 22:33:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 22:34:31 2025, MaxMem= 4026531840 cpu: 1423.9 elap: 79.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89052555D+01 1.06401978D+00-1.31882542D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001003228 0.000136811 -0.000909910 2 1 -0.000545851 -0.000332584 -0.000070928 3 6 -0.000259497 -0.001100377 -0.000254619 4 1 0.000011051 0.000039765 0.000018643 5 6 0.000036405 -0.000115368 0.001204345 6 1 0.000019848 0.000022582 -0.000113997 7 1 0.000005820 0.000075526 -0.000053101 8 6 -0.000502407 0.000355022 -0.000764947 9 1 -0.000090707 0.000054095 0.000061853 10 1 0.000103921 -0.000036459 -0.000037703 11 16 0.000405256 0.000259321 -0.000477218 12 6 -0.000095109 0.000075756 0.000166596 13 1 -0.000029618 0.000015115 -0.000022428 14 1 0.000019288 -0.000031405 0.000039632 15 1 0.000001407 0.000005452 0.000008343 16 6 -0.000972275 0.001547758 0.000176755 17 8 0.000380005 -0.000281596 0.000055014 18 7 0.000190796 -0.000055406 -0.000062031 19 1 0.000013393 -0.000018261 -0.000054962 20 6 0.000132576 -0.000244198 -0.000018761 21 1 0.000012161 0.000015594 -0.000028094 22 6 -0.000010633 -0.000007441 -0.000032293 23 1 0.000018844 0.000008132 0.000014756 24 1 -0.000008053 0.000034882 0.000004242 25 16 0.000088481 0.000177397 0.000040153 26 6 -0.000190616 0.000482084 0.000556053 27 8 0.000093063 -0.000174629 -0.000317820 28 7 -0.000032016 0.000061998 -0.000400943 29 1 0.000016604 -0.000034836 0.000160892 30 6 -0.000093604 -0.000097815 0.000405828 31 1 -0.000067419 -0.000016892 0.000052512 32 6 -0.000116790 0.000052300 -0.000108241 33 1 0.000029508 -0.000018681 0.000028578 34 1 -0.000024051 -0.000037564 -0.000006512 35 16 0.000195581 0.000030681 0.000084411 36 6 0.000452914 0.000525953 -0.000121136 37 8 -0.000232034 -0.000304086 0.000048156 38 7 -0.000174575 -0.000231013 0.000088981 39 1 0.000033047 0.000005335 -0.000022681 40 6 -0.000044012 0.000084589 0.000077667 41 1 0.000024665 0.000001232 -0.000027310 42 6 0.000045558 0.000037925 -0.000087009 43 1 -0.000001518 0.000005615 0.000036257 44 1 -0.000028223 -0.000007615 -0.000036587 45 6 0.000061612 -0.000111236 0.000023101 46 7 -0.000070447 0.000061241 0.000018025 47 1 -0.000003515 -0.000012879 0.000028882 48 6 0.000054985 -0.000083338 -0.000127501 49 1 0.000023132 0.000017547 0.000035442 50 7 0.000016714 0.000173400 0.000151260 51 6 -0.000007155 -0.000022384 -0.000016752 52 1 0.000000134 0.000003444 0.000028705 53 6 0.000274909 -0.000064255 -0.000067045 54 8 -0.000060373 0.000035093 0.000040990 55 26 0.000299776 -0.000345744 0.000466756 56 6 -0.000011215 -0.000051760 -0.000175182 57 6 0.000007295 0.000056913 -0.000141782 58 6 0.000032425 -0.000155041 0.000109324 59 6 0.000024619 -0.000218483 0.000017197 60 7 -0.000105740 0.000177213 -0.000240875 61 6 0.000274263 -0.000007710 0.000393163 62 6 0.000014502 0.000037326 -0.000418833 63 6 0.000189965 -0.000784912 0.000163733 64 6 -0.000455648 0.000098037 -0.000031636 65 6 -0.000199972 0.000326053 0.000004129 66 6 -0.000203489 0.000494678 -0.000114974 67 6 0.000284201 -0.001104931 0.000239420 68 6 0.000336253 0.000652285 -0.000205652 69 8 -0.000189692 -0.000252066 0.000204773 70 8 -0.000798240 0.000435698 0.001191174 71 7 -0.000020620 -0.000102802 -0.000057612 72 6 -0.000044251 0.000008942 -0.000012096 73 6 -0.000097052 0.000096199 0.000056147 74 6 -0.000059770 0.000065505 -0.000111181 75 6 0.000209981 -0.000084907 0.000194987 76 6 0.000071243 0.000001646 0.000024482 77 6 -0.000150705 -0.000210079 0.000016146 78 6 0.000073900 0.000009163 -0.000000322 79 7 0.000064711 0.000149050 -0.000052431 80 6 -0.000185059 0.000243112 0.000190226 81 6 0.000044802 0.000070743 -0.000436917 82 6 0.000040177 -0.000107284 0.000216963 83 6 0.000048145 0.000043434 -0.000127358 84 6 0.000202549 -0.000172212 0.000084819 85 6 -0.000212513 -0.000057124 -0.000141671 86 6 0.000072412 0.000031604 -0.000000567 87 7 -0.000191745 -0.000304750 -0.000075784 88 6 0.000065328 0.000224170 0.000204206 89 6 -0.000015012 -0.000106180 0.000027912 90 6 0.000066051 0.000081623 0.000010303 91 6 -0.000144457 0.000174876 0.000023936 92 6 -0.000017654 0.000030131 0.000004297 93 6 0.000146670 0.000049755 0.000117735 94 6 0.000009592 -0.000141540 -0.000095875 95 6 -0.000309055 -0.000016593 -0.000246308 96 8 0.000044185 0.000248422 0.000235342 97 8 0.000212782 0.000015056 -0.000040474 98 1 -0.000003962 -0.000010684 -0.000020547 99 1 -0.000002429 -0.000006698 -0.000000106 100 1 0.000011767 0.000000696 0.000001781 101 1 -0.000091002 0.000043891 0.000009349 102 1 -0.000084382 0.000057830 0.000006550 103 1 -0.000035769 -0.000008083 -0.000004033 104 1 0.000015058 0.000002480 0.000009673 105 1 0.000008024 -0.000020520 0.000003968 106 1 -0.000007657 -0.000009776 -0.000002265 107 1 0.000197121 0.000110502 0.000072049 108 1 0.000005997 0.000093726 0.000017027 109 1 -0.000066802 -0.000080146 0.000009590 110 1 -0.000106698 0.000017698 -0.000017180 111 1 -0.000037266 -0.000047521 -0.000031035 112 1 -0.000037138 0.000009928 0.000039769 113 1 -0.000016007 -0.000005487 0.000001782 114 1 0.000044725 -0.000020701 -0.000009881 115 1 -0.000018310 0.000010044 -0.000004483 116 1 -0.000022041 -0.000002662 -0.000013034 117 1 0.000004134 -0.000009542 0.000010264 118 1 -0.000104665 0.000021074 0.000158353 119 1 -0.000105622 -0.000058289 0.000098719 120 1 0.000029740 0.000007660 0.000012344 121 1 -0.000001710 -0.000004197 -0.000029443 122 1 0.000073210 0.000082641 -0.000070884 123 1 -0.000058710 -0.000022094 0.000001038 124 1 0.000005723 0.000013932 -0.000015789 125 1 -0.000017308 0.000016866 -0.000054878 126 1 -0.000023978 0.000024475 0.000039275 127 1 -0.000080513 -0.000052576 0.000071208 128 1 -0.000014297 0.000022476 0.000019795 129 1 0.000028923 0.000032508 -0.000051459 130 6 0.000318718 0.000218280 -0.000502639 131 8 -0.000273976 0.000125590 0.000080060 132 6 0.000168296 -0.000274956 0.000262505 133 1 0.000028927 0.000093203 0.000008678 134 1 0.000029573 0.000064464 -0.000175881 135 1 0.000157680 0.000195558 -0.000105234 136 7 0.000500118 -0.000932560 0.000140249 137 1 0.000368174 -0.000202282 -0.000326888 138 1 -0.000032372 -0.000033911 -0.000222885 139 6 -0.001084148 -0.000008711 0.000101164 140 8 0.000448360 0.000107813 0.000041545 141 6 0.000231402 0.000150121 0.000099445 142 1 0.000015885 0.000027734 -0.000034217 143 1 0.000057290 -0.000013834 -0.000016940 144 1 0.000021061 -0.000087167 -0.000039027 145 7 0.000201724 -0.000179383 -0.000167487 146 1 -0.000068441 -0.000035983 0.000072912 147 1 -0.000024815 -0.000014813 0.000009104 148 6 -0.000012936 -0.000240748 -0.000088681 149 8 -0.000069078 0.000275841 -0.000088883 150 6 -0.000149116 -0.000716987 -0.000445930 151 1 0.000190591 0.000154062 0.000033802 152 1 0.000078708 0.000223881 0.000141052 153 1 -0.000028891 0.000289865 0.000175781 154 7 -0.000037941 0.000036790 -0.000052687 155 1 -0.000042135 0.000042591 -0.000013639 156 1 -0.000009160 -0.000032749 -0.000027977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547758 RMS 0.000235921 Leave Link 716 at Tue Apr 1 22:34:31 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005167767 RMS 0.000578432 Search for a local minimum. Step number 80 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57843D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 DE= -5.22D-05 DEPred=-5.26D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.7933D+00 5.0534D-01 Trust test= 9.92D-01 RLast= 1.68D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 ITU= 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00061 0.00082 0.00125 0.00128 0.00232 Eigenvalues --- 0.00255 0.00259 0.00268 0.00283 0.00329 Eigenvalues --- 0.00347 0.00403 0.00450 0.00468 0.00518 Eigenvalues --- 0.00543 0.00576 0.00633 0.00671 0.00706 Eigenvalues --- 0.00711 0.00755 0.00781 0.00794 0.00866 Eigenvalues --- 0.00884 0.00899 0.00974 0.01023 0.01091 Eigenvalues --- 0.01141 0.01208 0.01242 0.01290 0.01343 Eigenvalues --- 0.01362 0.01389 0.01403 0.01410 0.01442 Eigenvalues --- 0.01466 0.01476 0.01534 0.01569 0.01574 Eigenvalues --- 0.01602 0.01616 0.01631 0.01638 0.01678 Eigenvalues --- 0.01689 0.01766 0.01813 0.01849 0.01873 Eigenvalues --- 0.01911 0.01940 0.01967 0.01976 0.01983 Eigenvalues --- 0.02007 0.02025 0.02029 0.02057 0.02077 Eigenvalues --- 0.02078 0.02123 0.02143 0.02148 0.02171 Eigenvalues --- 0.02183 0.02206 0.02249 0.02275 0.02304 Eigenvalues --- 0.02309 0.02400 0.02494 0.02578 0.02632 Eigenvalues --- 0.02842 0.02873 0.02907 0.02956 0.02999 Eigenvalues --- 0.03161 0.03281 0.03350 0.03452 0.03586 Eigenvalues --- 0.03651 0.03717 0.03802 0.03867 0.03920 Eigenvalues --- 0.04108 0.04206 0.04244 0.04389 0.04417 Eigenvalues --- 0.04623 0.04686 0.04753 0.04792 0.04848 Eigenvalues --- 0.04900 0.05003 0.05031 0.05058 0.05085 Eigenvalues --- 0.05181 0.05233 0.05347 0.05355 0.05360 Eigenvalues --- 0.05424 0.05467 0.05582 0.05671 0.05675 Eigenvalues --- 0.05686 0.05700 0.05773 0.05801 0.05854 Eigenvalues --- 0.05974 0.06098 0.06140 0.06277 0.06531 Eigenvalues --- 0.06646 0.06769 0.06846 0.06916 0.06936 Eigenvalues --- 0.06997 0.06998 0.07052 0.07071 0.07075 Eigenvalues --- 0.07152 0.07181 0.07182 0.07202 0.07248 Eigenvalues --- 0.07267 0.07360 0.07475 0.07517 0.07546 Eigenvalues --- 0.07687 0.07842 0.08046 0.08290 0.08348 Eigenvalues --- 0.08988 0.09138 0.09268 0.09542 0.09673 Eigenvalues --- 0.09784 0.09901 0.10029 0.10096 0.10414 Eigenvalues --- 0.10513 0.10942 0.11261 0.11672 0.11704 Eigenvalues --- 0.11861 0.12249 0.12842 0.13042 0.13299 Eigenvalues --- 0.13405 0.13602 0.13661 0.13753 0.13978 Eigenvalues --- 0.14197 0.14327 0.14502 0.14629 0.15284 Eigenvalues --- 0.15445 0.15594 0.15748 0.15790 0.15870 Eigenvalues --- 0.15881 0.15896 0.15925 0.15963 0.15976 Eigenvalues --- 0.15986 0.15989 0.15992 0.15994 0.15996 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16004 0.16006 0.16012 0.16017 Eigenvalues --- 0.16023 0.16025 0.16036 0.16047 0.16058 Eigenvalues --- 0.16083 0.16094 0.16104 0.16132 0.16211 Eigenvalues --- 0.16273 0.16309 0.16382 0.16428 0.16481 Eigenvalues --- 0.16754 0.16963 0.17257 0.17663 0.17872 Eigenvalues --- 0.18039 0.18434 0.18636 0.18886 0.19041 Eigenvalues --- 0.19104 0.19367 0.19422 0.19631 0.20031 Eigenvalues --- 0.20189 0.20519 0.20783 0.21128 0.21370 Eigenvalues --- 0.21716 0.21841 0.22434 0.22624 0.22803 Eigenvalues --- 0.22892 0.23001 0.23099 0.23108 0.23366 Eigenvalues --- 0.23513 0.23570 0.23596 0.23689 0.23734 Eigenvalues --- 0.23804 0.23962 0.24019 0.24222 0.24344 Eigenvalues --- 0.24362 0.24454 0.24585 0.24664 0.24735 Eigenvalues --- 0.24775 0.24871 0.24880 0.24911 0.24920 Eigenvalues --- 0.24937 0.24977 0.24983 0.24988 0.25009 Eigenvalues --- 0.25024 0.25053 0.25072 0.25313 0.25327 Eigenvalues --- 0.25439 0.25771 0.25964 0.26110 0.26530 Eigenvalues --- 0.26636 0.27099 0.27476 0.27601 0.27869 Eigenvalues --- 0.27946 0.28209 0.28351 0.28465 0.28527 Eigenvalues --- 0.28678 0.28716 0.28758 0.29018 0.29676 Eigenvalues --- 0.29853 0.30456 0.30561 0.30587 0.30903 Eigenvalues --- 0.31378 0.31652 0.31808 0.31877 0.32052 Eigenvalues --- 0.32402 0.32467 0.32497 0.32518 0.32741 Eigenvalues --- 0.32877 0.33368 0.33727 0.33795 0.33856 Eigenvalues --- 0.33873 0.33879 0.33906 0.33918 0.33951 Eigenvalues --- 0.33962 0.33976 0.33977 0.33994 0.34007 Eigenvalues --- 0.34023 0.34070 0.34112 0.34149 0.34163 Eigenvalues --- 0.34168 0.34190 0.34212 0.34225 0.34238 Eigenvalues --- 0.34254 0.34274 0.34292 0.34331 0.34336 Eigenvalues --- 0.34347 0.34358 0.34365 0.34373 0.34379 Eigenvalues --- 0.34392 0.34410 0.34418 0.34422 0.34434 Eigenvalues --- 0.34443 0.34450 0.34452 0.34457 0.34497 Eigenvalues --- 0.34505 0.34529 0.34540 0.34567 0.34598 Eigenvalues --- 0.34606 0.34674 0.34693 0.34701 0.34736 Eigenvalues --- 0.34755 0.34882 0.34960 0.35107 0.35267 Eigenvalues --- 0.35316 0.35577 0.35589 0.35659 0.35967 Eigenvalues --- 0.36013 0.36151 0.36316 0.36445 0.37111 Eigenvalues --- 0.37518 0.37644 0.38215 0.38652 0.39393 Eigenvalues --- 0.39555 0.39891 0.40891 0.41235 0.41747 Eigenvalues --- 0.41975 0.42217 0.43172 0.43893 0.44221 Eigenvalues --- 0.44633 0.44731 0.45176 0.45238 0.45382 Eigenvalues --- 0.45463 0.45925 0.45945 0.46013 0.46132 Eigenvalues --- 0.46181 0.46541 0.47228 0.47759 0.48408 Eigenvalues --- 0.48526 0.48646 0.48969 0.49082 0.49291 Eigenvalues --- 0.50007 0.50754 0.51294 0.51390 0.52132 Eigenvalues --- 0.52607 0.52617 0.52961 0.53944 0.54323 Eigenvalues --- 0.55737 0.58538 0.59841 0.65616 0.71316 Eigenvalues --- 0.75675 0.77863 0.79197 0.82666 0.84983 Eigenvalues --- 0.87941 0.88486 0.89948 0.91121 0.91309 Eigenvalues --- 0.92334 0.92467 0.93218 1.48586 2.96130 Eigenvalues --- 5.01331 22.92516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 RFO step: Lambda=-6.79945142D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -5.22D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5410114035D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.12D-04 Info= 0 Equed=N FErr= 1.93D-13 BErr= 5.48D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.40707 0.18967 -0.60617 -0.00857 0.02377 RFO-DIIS coefs: -0.00578 Iteration 1 RMS(Cart)= 0.00847526 RMS(Int)= 0.00007030 Iteration 2 RMS(Cart)= 0.00007607 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000314 ITry= 1 IFail=0 DXMaxC= 6.78D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95565 -0.00012 -0.00156 0.00034 -0.00123 1.95442 R2 2.74983 -0.00036 0.00107 -0.00154 -0.00047 2.74935 R3 2.58766 -0.00068 0.00055 -0.00078 -0.00023 2.58743 R4 2.06242 0.00003 -0.00015 0.00013 -0.00002 2.06241 R5 2.92277 -0.00121 0.00020 0.00006 0.00026 2.92303 R6 2.92950 -0.00011 0.00054 -0.00020 0.00035 2.92984 R7 2.07053 0.00008 -0.00025 0.00019 -0.00006 2.07046 R8 2.07188 0.00007 -0.00004 0.00012 0.00008 2.07197 R9 2.89141 -0.00020 -0.00037 0.00026 -0.00011 2.89130 R10 2.06329 -0.00003 0.00012 -0.00005 0.00007 2.06336 R11 2.05902 0.00009 -0.00020 0.00012 -0.00008 2.05894 R12 3.48594 0.00111 0.00058 -0.00073 -0.00015 3.48579 R13 3.45059 -0.00004 0.00004 -0.00014 -0.00010 3.45050 R14 4.80799 -0.00061 -0.00010 0.00099 0.00089 4.80888 R15 2.06564 0.00003 -0.00005 0.00005 -0.00001 2.06563 R16 2.06395 -0.00001 0.00000 -0.00004 -0.00003 2.06391 R17 2.06587 -0.00001 -0.00004 0.00001 -0.00003 2.06585 R18 2.32794 -0.00047 0.00081 -0.00049 0.00031 2.32826 R19 2.57137 0.00138 -0.00117 0.00099 -0.00018 2.57119 R20 1.91929 0.00005 -0.00006 0.00011 0.00005 1.91933 R21 2.76277 0.00005 0.00004 0.00015 0.00019 2.76296 R22 2.59762 0.00027 0.00005 0.00030 0.00035 2.59796 R23 2.06881 -0.00002 0.00004 0.00000 0.00004 2.06885 R24 2.91765 0.00005 -0.00005 -0.00018 -0.00023 2.91742 R25 2.90677 0.00011 0.00007 0.00002 0.00009 2.90687 R26 2.06932 0.00001 0.00000 -0.00004 -0.00004 2.06928 R27 2.06748 -0.00003 -0.00000 0.00001 0.00000 2.06749 R28 3.46159 0.00013 0.00005 -0.00009 -0.00004 3.46155 R29 3.59203 0.00012 0.00030 0.00068 0.00099 3.59302 R30 2.33282 -0.00021 -0.00010 -0.00004 -0.00014 2.33269 R31 2.54770 0.00005 0.00010 -0.00002 0.00008 2.54778 R32 1.91318 -0.00006 -0.00005 -0.00019 -0.00024 1.91294 R33 2.74487 0.00032 -0.00000 0.00011 0.00011 2.74498 R34 2.58468 0.00002 0.00011 0.00001 0.00012 2.58480 R35 2.07045 0.00003 -0.00003 0.00005 0.00002 2.07047 R36 2.90740 0.00005 0.00008 0.00001 0.00009 2.90749 R37 2.91130 0.00008 -0.00040 0.00034 -0.00006 2.91124 R38 2.06756 -0.00002 -0.00000 0.00000 0.00000 2.06756 R39 2.06608 0.00001 -0.00009 0.00005 -0.00005 2.06603 R40 3.48069 -0.00007 0.00052 -0.00043 0.00009 3.48078 R41 3.57286 0.00008 0.00111 0.00006 0.00117 3.57403 R42 2.33617 -0.00003 0.00006 0.00001 0.00008 2.33624 R43 2.56249 -0.00004 -0.00003 -0.00010 -0.00012 2.56237 R44 1.93236 -0.00000 -0.00012 0.00002 -0.00009 1.93226 R45 2.75770 0.00002 0.00017 -0.00011 0.00006 2.75776 R46 2.06780 -0.00001 0.00000 -0.00000 -0.00000 2.06780 R47 2.91255 -0.00006 -0.00016 0.00014 -0.00002 2.91253 R48 2.91990 0.00010 -0.00002 0.00007 0.00005 2.91994 R49 2.06244 -0.00002 0.00003 -0.00004 -0.00002 2.06243 R50 2.07590 -0.00001 0.00001 -0.00002 -0.00001 2.07589 R51 2.82758 -0.00000 -0.00008 0.00004 -0.00004 2.82754 R52 2.62435 -0.00006 0.00001 -0.00010 -0.00009 2.62426 R53 2.59439 -0.00001 -0.00002 0.00001 -0.00001 2.59438 R54 1.90665 0.00001 -0.00000 0.00001 0.00001 1.90666 R55 2.57188 0.00002 -0.00006 -0.00002 -0.00008 2.57180 R56 2.04006 -0.00001 0.00000 -0.00002 -0.00002 2.04004 R57 2.49394 0.00009 -0.00004 0.00009 0.00005 2.49399 R58 2.60669 -0.00011 0.00012 -0.00008 0.00004 2.60673 R59 3.84610 0.00010 -0.00018 0.00036 0.00018 3.84628 R60 2.03874 -0.00000 -0.00003 0.00001 -0.00002 2.03872 R61 2.33228 -0.00002 -0.00014 0.00004 -0.00009 2.33219 R62 2.56884 -0.00011 0.00033 -0.00029 0.00005 2.56888 R63 3.82930 -0.00083 -0.00010 -0.00002 -0.00013 3.82918 R64 3.85987 -0.00032 -0.00023 -0.00002 -0.00025 3.85962 R65 3.84091 0.00024 -0.00018 0.00045 0.00027 3.84118 R66 3.81019 0.00030 -0.00010 -0.00001 -0.00012 3.81007 R67 2.63912 -0.00049 -0.00014 -0.00004 -0.00018 2.63893 R68 2.63279 -0.00078 -0.00020 0.00035 0.00015 2.63295 R69 2.06089 0.00004 0.00003 -0.00007 -0.00005 2.06084 R70 2.62084 0.00050 0.00013 0.00000 0.00014 2.62098 R71 2.64553 0.00051 -0.00018 -0.00006 -0.00024 2.64529 R72 2.04991 -0.00005 0.00010 -0.00002 0.00008 2.04999 R73 2.64165 -0.00018 0.00028 -0.00008 0.00020 2.64185 R74 2.63595 -0.00027 0.00001 -0.00016 -0.00015 2.63580 R75 2.05077 0.00003 -0.00021 0.00015 -0.00006 2.05070 R76 2.64269 -0.00006 -0.00006 0.00022 0.00016 2.64286 R77 2.62505 -0.00022 0.00013 -0.00027 -0.00013 2.62492 R78 2.05012 -0.00001 -0.00001 -0.00004 -0.00005 2.05008 R79 2.58885 -0.00011 0.00006 0.00009 0.00014 2.58900 R80 2.59965 -0.00041 -0.00006 -0.00007 -0.00013 2.59952 R81 2.76776 -0.00142 -0.00067 0.00063 -0.00003 2.76772 R82 2.58682 0.00050 0.00032 -0.00031 0.00001 2.58683 R83 2.84542 -0.00013 0.00030 -0.00034 -0.00004 2.84539 R84 2.76022 0.00082 -0.00016 0.00019 0.00003 2.76025 R85 2.83899 -0.00025 0.00030 -0.00043 -0.00013 2.83885 R86 2.07262 -0.00019 0.00036 -0.00039 -0.00003 2.07259 R87 2.07232 0.00004 -0.00024 0.00007 -0.00017 2.07215 R88 2.08076 -0.00006 0.00008 -0.00007 0.00001 2.08077 R89 2.92422 0.00092 -0.00019 0.00022 0.00003 2.92425 R90 2.06892 0.00005 0.00002 0.00004 0.00007 2.06899 R91 2.07254 -0.00003 0.00007 -0.00006 0.00001 2.07255 R92 2.92858 -0.00057 -0.00031 0.00013 -0.00019 2.92839 R93 2.07521 0.00002 0.00008 -0.00008 0.00000 2.07521 R94 2.06703 0.00009 -0.00006 0.00005 -0.00001 2.06702 R95 2.35842 -0.00025 -0.00004 -0.00003 -0.00007 2.35835 R96 2.42625 0.00105 -0.00021 0.00031 0.00010 2.42635 R97 2.59082 0.00011 0.00009 -0.00003 0.00006 2.59088 R98 2.58964 -0.00034 -0.00021 -0.00001 -0.00023 2.58941 R99 2.73191 0.00021 -0.00002 -0.00006 -0.00008 2.73183 R100 2.61002 0.00013 -0.00011 -0.00005 -0.00015 2.60986 R101 2.83956 -0.00002 -0.00005 -0.00002 -0.00006 2.83949 R102 2.75488 -0.00015 0.00018 0.00025 0.00043 2.75531 R103 2.82695 -0.00006 0.00019 -0.00014 0.00006 2.82700 R104 2.07036 0.00001 0.00027 -0.00003 0.00024 2.07060 R105 2.07834 -0.00000 -0.00006 0.00002 -0.00004 2.07830 R106 2.06761 -0.00001 -0.00026 0.00001 -0.00026 2.06735 R107 2.90138 -0.00002 -0.00014 -0.00004 -0.00018 2.90120 R108 2.06443 -0.00003 -0.00004 -0.00003 -0.00007 2.06436 R109 2.06624 -0.00001 0.00004 -0.00004 -0.00000 2.06624 R110 2.06985 0.00001 0.00000 0.00001 0.00002 2.06986 R111 2.07269 -0.00001 -0.00003 -0.00001 -0.00003 2.07266 R112 2.59596 0.00007 0.00006 0.00009 0.00015 2.59610 R113 2.58045 -0.00005 -0.00000 -0.00013 -0.00014 2.58031 R114 2.73858 -0.00038 0.00085 -0.00056 0.00029 2.73886 R115 2.60347 -0.00001 -0.00019 0.00030 0.00011 2.60358 R116 2.83979 -0.00009 0.00029 -0.00027 0.00002 2.83982 R117 2.75877 0.00009 -0.00020 -0.00001 -0.00021 2.75856 R118 2.83221 -0.00013 -0.00026 -0.00000 -0.00026 2.83194 R119 2.07630 -0.00005 -0.00070 0.00004 -0.00066 2.07564 R120 2.07769 0.00008 0.00003 0.00020 0.00023 2.07792 R121 2.06563 -0.00001 0.00052 -0.00011 0.00041 2.06604 R122 2.90301 -0.00005 -0.00003 -0.00008 -0.00011 2.90290 R123 2.06240 -0.00001 -0.00006 -0.00002 -0.00009 2.06231 R124 2.06629 -0.00001 -0.00013 0.00000 -0.00013 2.06616 R125 2.07000 0.00001 0.00002 0.00003 0.00005 2.07005 R126 2.07266 -0.00002 0.00000 -0.00003 -0.00003 2.07263 R127 2.58689 0.00038 -0.00006 0.00032 0.00026 2.58714 R128 2.59251 -0.00076 0.00016 -0.00032 -0.00015 2.59235 R129 2.75609 0.00006 -0.00006 -0.00001 -0.00007 2.75602 R130 2.58511 -0.00018 0.00011 -0.00005 0.00006 2.58517 R131 2.83474 -0.00001 0.00000 -0.00003 -0.00003 2.83472 R132 2.77333 -0.00024 -0.00016 0.00013 -0.00003 2.77330 R133 2.83988 -0.00015 0.00004 -0.00003 0.00001 2.83989 R134 2.07803 -0.00002 -0.00002 -0.00004 -0.00005 2.07798 R135 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 R136 2.06740 0.00000 -0.00002 0.00001 -0.00001 2.06739 R137 2.92938 0.00009 -0.00037 0.00034 -0.00002 2.92935 R138 2.07487 0.00002 -0.00009 0.00010 0.00000 2.07487 R139 2.07567 -0.00003 0.00009 -0.00011 -0.00003 2.07564 R140 2.97470 -0.00013 0.00056 -0.00024 0.00033 2.97503 R141 2.07661 -0.00002 0.00020 -0.00011 0.00010 2.07671 R142 2.07138 0.00003 -0.00016 0.00006 -0.00010 2.07127 R143 2.36602 -0.00026 0.00001 -0.00010 -0.00009 2.36593 R144 2.39209 0.00021 -0.00021 0.00005 -0.00016 2.39194 R145 2.32946 0.00029 -0.00046 0.00042 -0.00004 2.32942 R146 2.87693 0.00011 -0.00023 0.00033 0.00010 2.87703 R147 2.06554 -0.00004 0.00016 -0.00024 -0.00008 2.06547 R148 2.07300 0.00009 -0.00011 -0.00004 -0.00015 2.07285 R149 2.07687 0.00016 -0.00002 0.00038 0.00035 2.07722 R150 1.94550 0.00044 0.00158 -0.00043 0.00114 1.94665 R151 1.90881 0.00019 0.00019 0.00015 0.00034 1.90915 R152 2.31289 0.00000 -0.00006 -0.00001 -0.00007 2.31282 R153 2.87792 0.00005 -0.00015 0.00011 -0.00005 2.87788 R154 2.06595 0.00002 -0.00008 -0.00005 -0.00013 2.06582 R155 2.06818 0.00004 0.00003 0.00003 0.00006 2.06824 R156 2.07121 -0.00004 0.00005 0.00003 0.00008 2.07129 R157 1.93362 0.00001 -0.00012 0.00012 0.00000 1.93362 R158 1.90732 -0.00002 -0.00001 -0.00000 -0.00001 1.90731 R159 2.32387 -0.00008 -0.00012 0.00004 -0.00009 2.32378 R160 2.86993 -0.00003 -0.00010 -0.00027 -0.00037 2.86956 R161 2.07009 -0.00008 0.00015 -0.00012 0.00003 2.07012 R162 2.07223 0.00002 -0.00047 0.00015 -0.00032 2.07191 R163 2.06176 0.00024 0.00013 0.00020 0.00033 2.06209 R164 1.92958 -0.00001 0.00014 -0.00008 0.00006 1.92965 R165 1.91477 -0.00004 0.00005 -0.00010 -0.00005 1.91472 A1 2.00985 -0.00031 0.00097 0.00080 0.00173 2.01158 A2 2.08294 -0.00046 -0.00038 0.00074 0.00030 2.08324 A3 2.11698 0.00085 0.00298 -0.00159 0.00134 2.11832 A4 1.88946 0.00085 -0.00207 0.00087 -0.00120 1.88826 A5 1.94244 -0.00232 0.00092 0.00060 0.00152 1.94396 A6 1.96753 0.00040 0.00130 -0.00097 0.00033 1.96785 A7 1.95814 0.00049 -0.00015 0.00025 0.00009 1.95823 A8 1.86269 -0.00025 -0.00031 0.00074 0.00044 1.86312 A9 1.84298 0.00092 0.00037 -0.00154 -0.00118 1.84180 A10 1.86496 -0.00099 0.00030 0.00014 0.00044 1.86540 A11 1.89038 0.00112 -0.00058 -0.00012 -0.00070 1.88968 A12 2.05285 -0.00023 0.00005 -0.00003 0.00002 2.05287 A13 1.86311 -0.00005 -0.00087 0.00006 -0.00081 1.86230 A14 1.82777 0.00015 0.00053 0.00019 0.00072 1.82849 A15 1.95290 -0.00010 0.00051 -0.00020 0.00031 1.95321 A16 1.92291 -0.00173 0.00031 -0.00025 0.00006 1.92297 A17 1.89530 -0.00095 -0.00033 0.00089 0.00056 1.89586 A18 2.08553 0.00517 0.00013 -0.00091 -0.00077 2.08476 A19 1.87891 0.00060 -0.00009 0.00018 0.00009 1.87900 A20 1.82148 -0.00070 0.00027 -0.00060 -0.00033 1.82115 A21 1.84926 -0.00267 -0.00032 0.00076 0.00044 1.84970 A22 1.75849 0.00013 0.00056 -0.00004 0.00052 1.75901 A23 1.84357 -0.00461 -0.00131 0.00187 0.00056 1.84414 A24 1.85067 0.00188 0.00072 -0.00066 0.00006 1.85073 A25 1.92976 0.00006 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Maximum Force 0.005168 0.002500 NO RMS Force 0.000578 0.001667 YES Maximum Displacement 0.067780 0.010000 NO RMS Displacement 0.008474 0.006667 NO Predicted change in Energy=-3.219833D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 22:34:32 2025, MaxMem= 4026531840 cpu: 8.0 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.670385 -1.649817 2.807038 2 1 0 16.305963 -2.195395 2.200383 3 6 0 14.915173 -0.604293 2.133796 4 1 0 14.420723 0.002414 2.894409 5 6 0 15.823153 0.241808 1.210604 6 1 0 16.164903 -0.420044 0.407117 7 1 0 15.207374 1.017193 0.739677 8 6 0 17.105946 0.818837 1.812608 9 1 0 17.534197 0.116432 2.530550 10 1 0 17.833027 0.958970 1.013342 11 16 0 17.038944 2.420722 2.724763 12 6 0 16.207165 3.480935 1.492655 13 1 0 15.156977 3.196484 1.387640 14 1 0 16.271395 4.505290 1.866044 15 1 0 16.715331 3.423536 0.526447 16 6 0 13.799345 -1.166910 1.216110 17 8 0 12.692066 -0.632995 1.133380 18 7 0 21.449584 10.765757 0.036831 19 1 0 21.236409 10.700081 -0.954039 20 6 0 21.184960 9.535891 0.781903 21 1 0 20.195077 9.571456 1.248200 22 6 0 21.276291 8.329041 -0.176530 23 1 0 22.287332 8.267826 -0.592600 24 1 0 21.085240 7.404095 0.375701 25 16 0 20.116917 8.385868 -1.593575 26 6 0 22.176440 9.302365 1.934569 27 8 0 21.789430 8.719178 2.951363 28 7 0 21.367871 9.394521 6.188597 29 1 0 20.403464 9.380334 5.881295 30 6 0 21.809123 8.318667 7.059130 31 1 0 22.059851 8.718280 8.048011 32 6 0 20.726117 7.232591 7.180592 33 1 0 20.552364 6.762852 6.207852 34 1 0 21.081162 6.466728 7.875356 35 16 0 19.119149 7.926457 7.754160 36 6 0 23.112835 7.665718 6.561810 37 8 0 23.968981 7.277482 7.364737 38 7 0 23.222205 7.502557 5.220167 39 1 0 22.581365 7.984690 4.585817 40 6 0 24.445400 6.958347 4.639379 41 1 0 24.828763 6.223611 5.353901 42 6 0 24.201150 6.295873 3.269379 43 1 0 23.878167 7.061369 2.561687 44 1 0 25.172109 5.938839 2.899921 45 6 0 23.199425 5.184408 3.265963 46 7 0 23.513244 3.860881 3.545737 47 1 0 24.425743 3.496353 3.774802 48 6 0 22.378098 3.118815 3.432020 49 1 0 22.331642 2.051348 3.586185 50 7 0 21.357624 3.888220 3.102743 51 6 0 21.853084 5.171288 2.997610 52 1 0 21.211695 6.002755 2.750255 53 6 0 25.454218 8.124338 4.537909 54 8 0 25.630026 8.779223 3.506736 55 26 0 19.444457 3.241565 2.849117 56 6 0 20.384429 0.024295 3.592527 57 6 0 20.032215 2.629219 -0.457863 58 6 0 18.516571 6.462910 2.092879 59 6 0 18.883394 3.841766 6.150275 60 7 0 20.094237 1.647907 1.779544 61 6 0 20.325944 0.379750 2.243327 62 6 0 20.514673 -0.562361 1.137927 63 6 0 20.469973 0.187809 -0.006234 64 6 0 20.208449 1.562864 0.411327 65 6 0 20.593918 -0.307779 -1.418964 66 6 0 20.571090 -2.060157 1.281440 67 6 0 19.177714 -2.682838 1.537101 68 6 0 18.219768 -2.756681 0.321262 69 8 0 18.691745 -2.812680 -0.832674 70 8 0 16.975132 -2.802534 0.633281 71 7 0 19.302860 4.351158 1.140242 72 6 0 19.621872 3.925042 -0.123244 73 6 0 19.440603 4.988660 -1.085368 74 6 0 18.992535 6.083619 -0.372849 75 6 0 18.920727 5.661632 1.020948 76 6 0 19.703202 4.865615 -2.559714 77 6 0 18.629608 7.446229 -0.872401 78 6 0 17.542486 7.471872 -1.956146 79 7 0 18.767987 4.833179 3.917232 80 6 0 18.454944 6.079988 3.432678 81 6 0 18.082617 6.970544 4.513825 82 6 0 18.167369 6.227926 5.671211 83 6 0 18.611744 4.895901 5.272256 84 6 0 17.739776 8.422272 4.331479 85 6 0 17.907489 6.635126 7.089819 86 6 0 16.497936 7.185332 7.354750 87 7 0 19.610728 2.150372 4.536342 88 6 0 19.359581 2.581724 5.811166 89 6 0 19.676907 1.538858 6.780045 90 6 0 20.132440 0.462144 6.069664 91 6 0 20.066136 0.862203 4.659237 92 6 0 19.504670 1.676884 8.263785 93 6 0 20.616629 -0.863951 6.584887 94 6 0 19.665249 -2.064356 6.346434 95 6 0 20.105006 -3.035390 5.187907 96 8 0 19.279300 -3.938498 4.923139 97 8 0 21.232471 -2.813862 4.656971 98 1 0 20.064917 2.532260 8.668278 99 1 0 18.450871 1.826420 8.537865 100 1 0 19.850718 0.778863 8.784051 101 1 0 18.487769 8.922752 3.701819 102 1 0 16.764780 8.560929 3.842350 103 1 0 17.710182 8.952006 5.287413 104 1 0 20.560367 4.212115 -2.756671 105 1 0 18.845641 4.434175 -3.096358 106 1 0 19.924815 5.838405 -3.008479 107 1 0 20.119297 -1.293414 -1.497462 108 1 0 20.096616 0.361538 -2.131068 109 1 0 21.646089 -0.390812 -1.732729 110 1 0 19.601187 -2.672329 7.259643 111 1 0 18.642194 -1.728098 6.142326 112 1 0 16.290529 8.081573 6.763837 113 1 0 15.761556 6.421696 7.081706 114 1 0 16.363453 7.431539 8.415052 115 1 0 17.847540 6.922473 -2.850931 116 1 0 16.638569 6.994526 -1.562686 117 1 0 17.294994 8.500027 -2.247046 118 1 0 19.323814 -3.703854 1.914087 119 1 0 18.682433 -2.159630 2.360140 120 1 0 21.555037 -1.139411 6.085829 121 1 0 20.831868 -0.754272 7.656376 122 1 0 20.982890 -2.502907 0.368690 123 1 0 21.213000 -2.340966 2.125212 124 1 0 18.721182 4.015758 7.208727 125 1 0 18.227648 7.486098 1.875545 126 1 0 20.191596 2.424980 -1.511282 127 1 0 20.693676 -0.992084 3.838776 128 1 0 18.045253 5.769446 7.739907 129 1 0 18.284989 8.064496 -0.040325 130 6 0 15.239665 -2.192267 3.988123 131 8 0 14.344464 -1.692479 4.672461 132 6 0 15.955198 -3.474477 4.390404 133 1 0 15.459443 -3.880077 5.276044 134 1 0 15.902369 -4.208166 3.576704 135 1 0 17.023399 -3.337624 4.610623 136 7 0 14.163957 -2.246150 0.472083 137 1 0 15.142333 -2.558969 0.394143 138 1 0 13.501724 -2.542197 -0.231103 139 6 0 21.252637 11.992299 0.625758 140 8 0 21.115262 12.131342 1.833940 141 6 0 21.221461 13.176527 -0.331258 142 1 0 21.805424 13.994045 0.099678 143 1 0 21.607012 12.939596 -1.327789 144 1 0 20.187263 13.526008 -0.429674 145 7 0 23.455552 9.661943 1.705906 146 1 0 24.194718 9.432635 2.375268 147 1 0 23.683585 10.188072 0.875310 148 6 0 22.119760 10.526388 6.032165 149 8 0 23.256754 10.610314 6.492969 150 6 0 21.459838 11.638262 5.235865 151 1 0 21.410416 11.382195 4.171900 152 1 0 20.434978 11.822679 5.579021 153 1 0 22.051767 12.547891 5.349625 154 7 0 26.109824 8.378407 5.701345 155 1 0 25.684529 8.007280 6.552278 156 1 0 26.546339 9.290381 5.767561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0337103 0.0148840 0.0133281 Leave Link 202 at Tue Apr 1 22:34:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18752.5308098145 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 22:34:32 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75093 LenP2D= 218371. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1309 1317 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 22:34:35 2025, MaxMem= 4026531840 cpu: 61.3 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 22:34:35 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000263 0.003575 -0.000530 Rot= 1.000000 -0.000049 -0.000004 0.000034 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98317476003 Leave Link 401 at Tue Apr 1 22:34:46 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88450838238 DIIS: error= 6.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88450838238 IErMin= 1 ErrMin= 6.97D-04 ErrMax= 6.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 4.04D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.801 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=3.37D-03 OVMax= 3.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 E= -5072.88530723638 Delta-E= -0.000798853991 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88530723638 IErMin= 2 ErrMin= 6.92D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 4.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-01 0.108D+01 Coeff: -0.785D-01 0.108D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=4.68D-04 DE=-7.99D-04 OVMax= 1.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 1.00D+00 1.08D+00 E= -5072.88531100707 Delta-E= -0.000003770700 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88531100707 IErMin= 2 ErrMin= 6.92D-05 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-06 BMatP= 5.45D-06 IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01 Coeff-Com: -0.527D-01 0.653D+00 0.400D+00 Coeff-En: 0.000D+00 0.271D+00 0.729D+00 Coeff: -0.259D-01 0.459D+00 0.567D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=4.36D-04 DE=-3.77D-06 OVMax= 2.17D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.09D+00 1.40D-01 E= -5072.88530962964 Delta-E= 0.000001377433 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -5072.88531100707 IErMin= 2 ErrMin= 6.92D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-06 BMatP= 5.45D-06 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: -0.229D-01 0.263D+00 0.441D+00 0.318D+00 Coeff-En: 0.000D+00 0.000D+00 0.533D+00 0.467D+00 Coeff: -0.111D-01 0.128D+00 0.488D+00 0.394D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=2.32D-04 DE= 1.38D-06 OVMax= 1.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.09D+00 5.40D-01 2.95D-01 E= -5072.88531720124 Delta-E= -0.000007571594 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88531720124 IErMin= 5 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-07 BMatP= 5.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-02 0.855D-01 0.313D+00 0.276D+00 0.334D+00 Coeff: -0.816D-02 0.855D-01 0.313D+00 0.276D+00 0.334D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=7.16D-05 DE=-7.57D-06 OVMax= 3.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.09D+00 5.41D-01 4.27D-01 4.35D-01 E= -5072.88531779650 Delta-E= -0.000000595268 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88531779650 IErMin= 6 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 6.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.240D-01 0.177D+00 0.168D+00 0.269D+00 0.366D+00 Coeff: -0.274D-02 0.240D-01 0.177D+00 0.168D+00 0.269D+00 0.366D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=5.69D-05 DE=-5.95D-07 OVMax= 8.67D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.09D+00 5.50D-01 4.34D-01 4.62D-01 CP: 4.96D-01 E= -5072.88531782622 Delta-E= -0.000000029715 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88531782622 IErMin= 7 ErrMin= 7.64D-06 ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 7.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-03-0.147D-02 0.825D-01 0.846D-01 0.165D+00 0.354D+00 Coeff-Com: 0.315D+00 Coeff: -0.345D-03-0.147D-02 0.825D-01 0.846D-01 0.165D+00 0.354D+00 Coeff: 0.315D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=3.05D-05 DE=-2.97D-08 OVMax= 5.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-08 CP: 1.00D+00 1.09D+00 5.56D-01 4.27D-01 4.95D-01 CP: 5.48D-01 3.65D-01 E= -5072.88531785041 Delta-E= -0.000000024196 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88531785041 IErMin= 8 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.819D-02 0.177D-01 0.220D-01 0.593D-01 0.183D+00 Coeff-Com: 0.253D+00 0.473D+00 Coeff: 0.484D-03-0.819D-02 0.177D-01 0.220D-01 0.593D-01 0.183D+00 Coeff: 0.253D+00 0.473D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=9.19D-06 DE=-2.42D-08 OVMax= 2.00D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.09D+00 5.56D-01 4.31D-01 4.94D-01 CP: 5.95D-01 5.03D-01 7.69D-01 E= -5072.88531785308 Delta-E= -0.000000002663 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88531785308 IErMin= 9 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.461D-02 0.140D-02 0.372D-02 0.162D-01 0.679D-01 Coeff-Com: 0.111D+00 0.272D+00 0.533D+00 Coeff: 0.317D-03-0.461D-02 0.140D-02 0.372D-02 0.162D-01 0.679D-01 Coeff: 0.111D+00 0.272D+00 0.533D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=6.51D-06 DE=-2.66D-09 OVMax= 1.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.09D+00 5.55D-01 4.32D-01 4.98D-01 CP: 6.06D-01 5.35D-01 9.45D-01 9.98D-01 E= -5072.88531785388 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 4.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88531785388 IErMin=10 ErrMin= 4.51D-07 ErrMax= 4.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-04-0.252D-03-0.612D-02-0.606D-02-0.117D-01-0.223D-01 Coeff-Com: -0.164D-01 0.164D-01 0.413D+00 0.633D+00 Coeff: 0.527D-04-0.252D-03-0.612D-02-0.606D-02-0.117D-01-0.223D-01 Coeff: -0.164D-01 0.164D-01 0.413D+00 0.633D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=7.77D-06 DE=-8.04D-10 OVMax= 1.87D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.09D+00 5.56D-01 4.32D-01 5.00D-01 CP: 6.25D-01 5.71D-01 1.08D+00 1.46D+00 8.22D-01 E= -5072.88531785502 Delta-E= -0.000000001135 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88531785502 IErMin=11 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.251D-02-0.627D-02-0.760D-02-0.199D-01-0.598D-01 Coeff-Com: -0.791D-01-0.144D+00 0.676D-01 0.589D+00 0.657D+00 Coeff: -0.139D-03 0.251D-02-0.627D-02-0.760D-02-0.199D-01-0.598D-01 Coeff: -0.791D-01-0.144D+00 0.676D-01 0.589D+00 0.657D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=8.19D-06 DE=-1.14D-09 OVMax= 1.96D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.26D-09 CP: 1.00D+00 1.09D+00 5.56D-01 4.33D-01 5.02D-01 CP: 6.35D-01 6.13D-01 1.25D+00 1.78D+00 1.44D+00 CP: 8.75D-01 E= -5072.88531785520 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88531785520 IErMin=12 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 7.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.203D-02-0.214D-02-0.319D-02-0.994D-02-0.353D-01 Coeff-Com: -0.524D-01-0.114D+00-0.128D+00 0.158D+00 0.488D+00 0.697D+00 Coeff: -0.130D-03 0.203D-02-0.214D-02-0.319D-02-0.994D-02-0.353D-01 Coeff: -0.524D-01-0.114D+00-0.128D+00 0.158D+00 0.488D+00 0.697D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=5.70D-06 DE=-1.82D-10 OVMax= 1.35D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.71D-09 CP: 1.00D+00 1.09D+00 5.56D-01 4.33D-01 5.03D-01 CP: 6.44D-01 6.34D-01 1.36D+00 2.06D+00 1.65D+00 CP: 1.31D+00 9.52D-01 E= -5072.88531785495 Delta-E= 0.000000000247 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88531785520 IErMin=13 ErrMin= 9.13D-08 ErrMax= 9.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04 0.536D-03 0.579D-03 0.307D-03-0.210D-03-0.441D-02 Coeff-Com: -0.982D-02-0.303D-01-0.111D+00-0.864D-01 0.116D+00 0.483D+00 Coeff-Com: 0.642D+00 Coeff: -0.414D-04 0.536D-03 0.579D-03 0.307D-03-0.210D-03-0.441D-02 Coeff: -0.982D-02-0.303D-01-0.111D+00-0.864D-01 0.116D+00 0.483D+00 Coeff: 0.642D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=2.59D-06 DE= 2.47D-10 OVMax= 6.04D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.51D-09 CP: 1.00D+00 1.09D+00 5.56D-01 4.33D-01 5.04D-01 CP: 6.47D-01 6.47D-01 1.41D+00 2.17D+00 1.80D+00 CP: 1.44D+00 1.26D+00 8.08D-01 E= -5072.88531785393 Delta-E= 0.000000001019 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -5072.88531785520 IErMin=14 ErrMin= 3.88D-08 ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 6.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-05-0.122D-03 0.884D-03 0.953D-03 0.222D-02 0.547D-02 Coeff-Com: 0.577D-02 0.689D-02-0.457D-01-0.997D-01-0.420D-01 0.167D+00 Coeff-Com: 0.461D+00 0.537D+00 Coeff: 0.237D-05-0.122D-03 0.884D-03 0.953D-03 0.222D-02 0.547D-02 Coeff: 0.577D-02 0.689D-02-0.457D-01-0.997D-01-0.420D-01 0.167D+00 Coeff: 0.461D+00 0.537D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=8.07D-07 DE= 1.02D-09 OVMax= 1.78D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.21D-09 CP: 1.00D+00 1.09D+00 5.56D-01 4.33D-01 5.04D-01 CP: 6.49D-01 6.50D-01 1.42D+00 2.21D+00 1.84D+00 CP: 1.51D+00 1.34D+00 9.96D-01 7.57D-01 E= -5072.88531785473 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -5072.88531785520 IErMin=15 ErrMin= 1.25D-08 ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-05-0.140D-03 0.451D-03 0.526D-03 0.134D-02 0.377D-02 Coeff-Com: 0.467D-02 0.793D-02-0.130D-01-0.483D-01-0.402D-01 0.374D-01 Coeff-Com: 0.195D+00 0.319D+00 0.531D+00 Coeff: 0.660D-05-0.140D-03 0.451D-03 0.526D-03 0.134D-02 0.377D-02 Coeff: 0.467D-02 0.793D-02-0.130D-01-0.483D-01-0.402D-01 0.374D-01 Coeff: 0.195D+00 0.319D+00 0.531D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.13D-10 MaxDP=2.32D-07 DE=-8.00D-10 OVMax= 4.71D-07 SCF Done: E(RB3LYP) = -5072.88531785 A.U. after 15 cycles NFock= 15 Conv=0.91D-09 -V/T= 2.0158 KE= 4.994049850965D+03 PE=-4.948843990844D+04 EE= 2.066897392980D+04 Leave Link 502 at Tue Apr 1 22:40:31 2025, MaxMem= 4026531840 cpu: 6191.2 elap: 344.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 22:40:31 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75093 LenP2D= 218371. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 22:40:32 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 22:40:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 22:41:51 2025, MaxMem= 4026531840 cpu: 1419.4 elap: 79.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89124171D+01 1.02828261D+00-1.31786585D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000804284 0.000234998 -0.000522770 2 1 -0.000313867 -0.000419007 -0.000445150 3 6 -0.000250105 -0.001138377 -0.000410828 4 1 -0.000010730 0.000069415 -0.000031654 5 6 -0.000001087 -0.000086167 0.001120046 6 1 0.000048452 -0.000040781 -0.000045481 7 1 0.000040230 0.000064386 -0.000024833 8 6 -0.000493854 0.000353665 -0.000708182 9 1 -0.000071244 0.000023426 0.000032044 10 1 0.000084932 -0.000024624 -0.000040562 11 16 0.000428308 0.000327415 -0.000431854 12 6 -0.000082201 0.000089963 0.000170998 13 1 -0.000020007 0.000017834 -0.000022558 14 1 0.000026796 -0.000010021 0.000031430 15 1 -0.000004725 0.000000396 -0.000003166 16 6 -0.001120797 0.001545507 0.000578344 17 8 0.000498548 -0.000382919 -0.000070808 18 7 0.000170250 0.000025515 0.000037366 19 1 0.000040403 -0.000016917 -0.000049965 20 6 0.000074118 -0.000132902 0.000043257 21 1 -0.000004128 0.000033033 -0.000031464 22 6 0.000088473 -0.000026810 -0.000049765 23 1 0.000031370 0.000016828 0.000004605 24 1 -0.000003816 0.000045826 -0.000006750 25 16 -0.000017394 0.000042595 0.000062153 26 6 -0.000024363 0.000245402 0.000327648 27 8 0.000015080 -0.000083690 -0.000229666 28 7 0.000174666 0.000144284 -0.000297369 29 1 -0.000056512 -0.000030080 0.000153339 30 6 -0.000089445 -0.000011959 0.000266279 31 1 -0.000070286 -0.000011972 0.000060224 32 6 -0.000123244 -0.000000013 -0.000077036 33 1 0.000013822 -0.000014057 0.000026796 34 1 -0.000027818 -0.000037802 -0.000001269 35 16 0.000117112 0.000000986 0.000093156 36 6 0.000275014 0.000261941 -0.000147522 37 8 -0.000159145 -0.000152704 0.000037718 38 7 -0.000174001 -0.000211728 0.000073111 39 1 0.000053938 0.000034879 -0.000006513 40 6 -0.000068198 0.000120968 0.000054039 41 1 0.000023391 -0.000005747 -0.000019681 42 6 0.000045270 0.000029708 -0.000090894 43 1 -0.000003498 -0.000001088 0.000045192 44 1 -0.000023267 -0.000012125 -0.000005145 45 6 0.000052957 -0.000084136 -0.000000024 46 7 -0.000029953 0.000044817 -0.000008313 47 1 -0.000006699 -0.000008168 0.000029164 48 6 0.000004937 -0.000087939 -0.000105956 49 1 0.000016555 0.000011926 0.000031409 50 7 0.000016726 0.000208939 0.000150680 51 6 -0.000017028 -0.000045000 0.000003568 52 1 -0.000005601 0.000010888 0.000019932 53 6 0.000278913 -0.000076210 -0.000028366 54 8 -0.000062532 0.000060461 0.000007102 55 26 0.000313835 -0.000335306 0.000436559 56 6 -0.000039437 -0.000065600 -0.000106232 57 6 0.000024548 -0.000035856 -0.000150443 58 6 0.000055978 -0.000158976 -0.000088121 59 6 0.000034014 -0.000215231 -0.000019356 60 7 -0.000129966 0.000135335 -0.000195878 61 6 0.000113731 0.000003555 0.000337807 62 6 0.000121380 0.000011658 -0.000487931 63 6 0.000069964 -0.000705809 0.000196956 64 6 -0.000331761 0.000159203 -0.000065470 65 6 -0.000102723 0.000229530 0.000049295 66 6 -0.000164791 0.000460249 -0.000058818 67 6 0.000215925 -0.001126710 0.000222388 68 6 0.000323899 0.000824671 -0.000236508 69 8 -0.000171220 -0.000323605 0.000203958 70 8 -0.000702362 0.000234887 0.001054121 71 7 -0.000028174 -0.000157876 -0.000099056 72 6 0.000000633 0.000071285 0.000076512 73 6 -0.000120150 0.000059017 0.000041714 74 6 -0.000064305 0.000078943 -0.000063723 75 6 0.000122412 0.000060639 0.000254271 76 6 0.000055024 -0.000024248 0.000015997 77 6 -0.000041956 -0.000156092 0.000015218 78 6 0.000056195 -0.000001237 -0.000014014 79 7 0.000046229 0.000117867 -0.000079442 80 6 -0.000233990 0.000246095 0.000336941 81 6 0.000088693 0.000027172 -0.000465170 82 6 0.000055213 -0.000140665 0.000240469 83 6 0.000061188 0.000082827 -0.000056046 84 6 0.000090220 -0.000187766 0.000165367 85 6 -0.000157486 -0.000007793 -0.000145992 86 6 0.000066429 0.000000637 0.000025747 87 7 -0.000063575 -0.000232948 0.000009729 88 6 -0.000006345 0.000201178 0.000096218 89 6 0.000045650 -0.000128202 0.000001354 90 6 0.000024740 0.000086615 0.000027897 91 6 -0.000139920 0.000159424 -0.000014089 92 6 -0.000018311 0.000027317 -0.000004107 93 6 0.000085889 0.000027808 0.000072834 94 6 0.000054059 -0.000153610 -0.000130130 95 6 -0.000428520 0.000115079 -0.000081233 96 8 0.000076283 0.000051899 0.000160058 97 8 0.000211063 0.000016769 -0.000014489 98 1 -0.000001792 -0.000005850 -0.000010969 99 1 -0.000005392 -0.000002414 0.000003100 100 1 0.000012334 -0.000004644 0.000006067 101 1 -0.000025360 0.000072983 -0.000015715 102 1 -0.000046525 0.000035209 -0.000047899 103 1 -0.000014189 -0.000012835 -0.000029009 104 1 -0.000005702 -0.000004793 0.000013524 105 1 0.000002902 0.000001435 -0.000011638 106 1 -0.000000427 0.000009123 -0.000005753 107 1 0.000137652 0.000106660 0.000048325 108 1 -0.000018331 0.000078802 -0.000024525 109 1 -0.000061154 -0.000029048 0.000007374 110 1 -0.000061601 0.000010482 -0.000019062 111 1 -0.000038924 -0.000034989 -0.000027138 112 1 -0.000043211 0.000026891 0.000008902 113 1 -0.000004986 0.000001866 -0.000015477 114 1 0.000040534 -0.000016389 -0.000000569 115 1 -0.000008230 0.000010571 -0.000004551 116 1 -0.000019979 0.000002513 -0.000010071 117 1 -0.000001852 0.000002335 0.000002842 118 1 -0.000046879 0.000043405 0.000145303 119 1 -0.000071920 -0.000057866 0.000112744 120 1 0.000038339 -0.000017075 0.000021696 121 1 0.000000351 -0.000010616 -0.000023072 122 1 0.000045810 0.000089265 -0.000066328 123 1 -0.000046302 -0.000042631 0.000000979 124 1 0.000001456 0.000012280 -0.000002767 125 1 -0.000020355 0.000036647 -0.000035425 126 1 -0.000025101 0.000034212 0.000052997 127 1 -0.000014998 0.000015326 0.000021420 128 1 0.000017751 0.000019492 0.000032023 129 1 0.000002115 0.000013938 -0.000031727 130 6 0.000344128 0.000347139 -0.000551354 131 8 -0.000410248 0.000052860 0.000163750 132 6 0.000332048 -0.000129370 0.000285312 133 1 -0.000002215 0.000065548 0.000006444 134 1 -0.000035736 0.000030724 -0.000193132 135 1 0.000094568 0.000174822 -0.000063324 136 7 0.000619415 -0.001005415 -0.000077080 137 1 0.000079581 -0.000039152 -0.000243565 138 1 0.000065035 -0.000004234 -0.000151513 139 6 -0.000997854 -0.000093320 0.000047870 140 8 0.000417197 0.000096650 0.000061898 141 6 0.000228355 0.000133406 0.000054309 142 1 0.000005476 0.000017417 -0.000019835 143 1 0.000048143 -0.000008304 -0.000013262 144 1 0.000008842 -0.000070948 -0.000032977 145 7 0.000187852 -0.000132296 -0.000147141 146 1 -0.000096075 -0.000028302 0.000087238 147 1 -0.000034801 -0.000014479 0.000005523 148 6 -0.000090064 -0.000300193 -0.000233715 149 8 -0.000000267 0.000237287 0.000050103 150 6 -0.000101678 -0.000564913 -0.000448905 151 1 0.000171234 0.000159715 0.000077503 152 1 0.000023172 0.000192712 0.000175634 153 1 -0.000061120 0.000225332 0.000143027 154 7 -0.000068394 0.000013541 -0.000055170 155 1 0.000005221 0.000030838 -0.000011214 156 1 -0.000005048 -0.000016539 -0.000023239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545507 RMS 0.000224680 Leave Link 716 at Tue Apr 1 22:41:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004797591 RMS 0.000508900 Search for a local minimum. Step number 81 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50890D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 DE= -3.84D-05 DEPred=-3.22D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.7933D+00 4.0111D-01 Trust test= 1.19D+00 RLast= 1.34D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 ITU= 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00052 0.00092 0.00114 0.00128 0.00232 Eigenvalues --- 0.00247 0.00259 0.00268 0.00279 0.00326 Eigenvalues --- 0.00350 0.00405 0.00439 0.00468 0.00518 Eigenvalues --- 0.00545 0.00568 0.00628 0.00674 0.00708 Eigenvalues --- 0.00716 0.00756 0.00781 0.00805 0.00858 Eigenvalues --- 0.00869 0.00890 0.00974 0.01037 0.01098 Eigenvalues --- 0.01162 0.01210 0.01242 0.01288 0.01344 Eigenvalues --- 0.01360 0.01400 0.01402 0.01409 0.01442 Eigenvalues --- 0.01466 0.01482 0.01532 0.01562 0.01573 Eigenvalues --- 0.01602 0.01615 0.01632 0.01651 0.01677 Eigenvalues --- 0.01695 0.01761 0.01812 0.01855 0.01876 Eigenvalues --- 0.01911 0.01938 0.01966 0.01975 0.01983 Eigenvalues --- 0.02007 0.02024 0.02032 0.02056 0.02073 Eigenvalues --- 0.02078 0.02133 0.02143 0.02152 0.02172 Eigenvalues --- 0.02190 0.02208 0.02257 0.02277 0.02298 Eigenvalues --- 0.02344 0.02388 0.02494 0.02571 0.02638 Eigenvalues --- 0.02814 0.02854 0.02908 0.02965 0.02993 Eigenvalues --- 0.03159 0.03278 0.03378 0.03462 0.03581 Eigenvalues --- 0.03657 0.03723 0.03792 0.03868 0.03906 Eigenvalues --- 0.04116 0.04185 0.04241 0.04372 0.04408 Eigenvalues --- 0.04617 0.04675 0.04753 0.04789 0.04849 Eigenvalues --- 0.04898 0.05011 0.05028 0.05067 0.05089 Eigenvalues --- 0.05182 0.05228 0.05344 0.05354 0.05357 Eigenvalues --- 0.05425 0.05476 0.05585 0.05671 0.05674 Eigenvalues --- 0.05686 0.05705 0.05773 0.05800 0.05853 Eigenvalues --- 0.05982 0.06088 0.06156 0.06276 0.06533 Eigenvalues --- 0.06689 0.06824 0.06850 0.06880 0.06936 Eigenvalues --- 0.06993 0.06997 0.07060 0.07072 0.07073 Eigenvalues --- 0.07153 0.07181 0.07186 0.07208 0.07242 Eigenvalues --- 0.07276 0.07355 0.07477 0.07518 0.07578 Eigenvalues --- 0.07667 0.07804 0.08049 0.08274 0.08383 Eigenvalues --- 0.08999 0.09148 0.09274 0.09570 0.09676 Eigenvalues --- 0.09781 0.09895 0.10034 0.10138 0.10408 Eigenvalues --- 0.10517 0.10966 0.11257 0.11666 0.11707 Eigenvalues --- 0.11883 0.12248 0.12847 0.13040 0.13303 Eigenvalues --- 0.13400 0.13589 0.13681 0.13750 0.13946 Eigenvalues --- 0.14197 0.14324 0.14506 0.14635 0.15281 Eigenvalues --- 0.15439 0.15489 0.15748 0.15754 0.15829 Eigenvalues --- 0.15881 0.15906 0.15925 0.15964 0.15969 Eigenvalues --- 0.15978 0.15989 0.15992 0.15994 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16006 0.16007 0.16009 0.16019 Eigenvalues --- 0.16023 0.16025 0.16033 0.16036 0.16068 Eigenvalues --- 0.16075 0.16094 0.16119 0.16134 0.16214 Eigenvalues --- 0.16276 0.16315 0.16364 0.16402 0.16485 Eigenvalues --- 0.16767 0.16957 0.17214 0.17671 0.17869 Eigenvalues --- 0.18023 0.18452 0.18605 0.18876 0.19010 Eigenvalues --- 0.19099 0.19353 0.19420 0.19629 0.20034 Eigenvalues --- 0.20191 0.20521 0.20787 0.21143 0.21415 Eigenvalues --- 0.21712 0.22053 0.22435 0.22626 0.22783 Eigenvalues --- 0.22892 0.23053 0.23102 0.23154 0.23298 Eigenvalues --- 0.23480 0.23553 0.23595 0.23688 0.23731 Eigenvalues --- 0.23798 0.23960 0.24033 0.24219 0.24320 Eigenvalues --- 0.24349 0.24444 0.24548 0.24676 0.24730 Eigenvalues --- 0.24767 0.24874 0.24880 0.24911 0.24924 Eigenvalues --- 0.24931 0.24973 0.24987 0.24989 0.25020 Eigenvalues --- 0.25040 0.25056 0.25072 0.25236 0.25327 Eigenvalues --- 0.25496 0.25777 0.25952 0.26229 0.26606 Eigenvalues --- 0.26660 0.27295 0.27475 0.27569 0.27879 Eigenvalues --- 0.27928 0.28158 0.28343 0.28470 0.28553 Eigenvalues --- 0.28658 0.28725 0.28764 0.28987 0.29703 Eigenvalues --- 0.29860 0.30477 0.30578 0.30705 0.30898 Eigenvalues --- 0.31376 0.31689 0.31825 0.31885 0.32097 Eigenvalues --- 0.32405 0.32459 0.32491 0.32520 0.32746 Eigenvalues --- 0.32860 0.33421 0.33734 0.33778 0.33863 Eigenvalues --- 0.33869 0.33879 0.33906 0.33923 0.33952 Eigenvalues --- 0.33962 0.33977 0.33977 0.34007 0.34009 Eigenvalues --- 0.34049 0.34072 0.34112 0.34148 0.34168 Eigenvalues --- 0.34170 0.34189 0.34212 0.34225 0.34239 Eigenvalues --- 0.34256 0.34274 0.34293 0.34331 0.34336 Eigenvalues --- 0.34347 0.34357 0.34364 0.34373 0.34379 Eigenvalues --- 0.34394 0.34412 0.34420 0.34427 0.34437 Eigenvalues --- 0.34442 0.34452 0.34454 0.34462 0.34491 Eigenvalues --- 0.34507 0.34530 0.34549 0.34569 0.34602 Eigenvalues --- 0.34610 0.34674 0.34683 0.34703 0.34737 Eigenvalues --- 0.34755 0.34927 0.34962 0.35011 0.35293 Eigenvalues --- 0.35354 0.35573 0.35588 0.35680 0.35830 Eigenvalues --- 0.36135 0.36181 0.36315 0.36402 0.37089 Eigenvalues --- 0.37444 0.37587 0.38165 0.38660 0.39366 Eigenvalues --- 0.39485 0.39727 0.40883 0.41205 0.41746 Eigenvalues --- 0.41983 0.42225 0.43117 0.43874 0.44211 Eigenvalues --- 0.44703 0.45048 0.45203 0.45368 0.45429 Eigenvalues --- 0.45523 0.45909 0.45944 0.46004 0.46107 Eigenvalues --- 0.46196 0.46623 0.47364 0.47780 0.48418 Eigenvalues --- 0.48559 0.48659 0.48985 0.49063 0.49293 Eigenvalues --- 0.49970 0.50644 0.51296 0.51387 0.52133 Eigenvalues --- 0.52617 0.52649 0.53063 0.53758 0.54335 Eigenvalues --- 0.55592 0.58549 0.62590 0.66079 0.73682 Eigenvalues --- 0.76205 0.77808 0.78981 0.82656 0.84856 Eigenvalues --- 0.87385 0.88371 0.89928 0.91185 0.91495 Eigenvalues --- 0.92400 0.93068 0.93351 1.48626 2.93639 Eigenvalues --- 5.01833 19.93129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 RFO step: Lambda=-6.94639646D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -3.84D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6317287720D-02 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 5.52D-05 Info= 0 Equed=N FErr= 7.56D-13 BErr= 8.13D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.68970 -0.04514 -0.78444 -0.04543 0.13861 RFO-DIIS coefs: -0.03055 0.07723 Iteration 1 RMS(Cart)= 0.01080263 RMS(Int)= 0.00011993 Iteration 2 RMS(Cart)= 0.00012953 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000513 ITry= 1 IFail=0 DXMaxC= 9.50D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95442 0.00029 -0.00191 0.00107 -0.00084 1.95358 R2 2.74935 -0.00045 -0.00013 -0.00102 -0.00115 2.74821 R3 2.58743 -0.00062 -0.00016 -0.00027 -0.00043 2.58700 R4 2.06241 0.00002 -0.00005 0.00001 -0.00004 2.06236 R5 2.92303 -0.00112 -0.00001 0.00057 0.00056 2.92359 R6 2.92984 -0.00016 0.00059 -0.00004 0.00055 2.93039 R7 2.07046 0.00007 -0.00018 0.00019 0.00001 2.07048 R8 2.07197 0.00003 0.00009 0.00003 0.00012 2.07209 R9 2.89130 -0.00014 -0.00025 0.00032 0.00007 2.89137 R10 2.06336 -0.00002 0.00011 -0.00001 0.00009 2.06346 R11 2.05894 0.00008 -0.00013 0.00014 0.00001 2.05895 R12 3.48579 0.00097 0.00002 -0.00040 -0.00038 3.48541 R13 3.45050 -0.00003 -0.00006 -0.00006 -0.00013 3.45037 R14 4.80888 -0.00057 0.00055 0.00047 0.00102 4.80990 R15 2.06563 0.00002 -0.00002 0.00002 0.00000 2.06564 R16 2.06391 0.00000 -0.00003 0.00003 -0.00001 2.06390 R17 2.06585 0.00000 -0.00005 0.00003 -0.00001 2.06583 R18 2.32826 -0.00061 0.00047 -0.00048 -0.00001 2.32825 R19 2.57119 0.00130 -0.00022 0.00080 0.00058 2.57177 R20 1.91933 0.00004 -0.00004 0.00014 0.00009 1.91943 R21 2.76296 0.00001 0.00024 -0.00003 0.00021 2.76317 R22 2.59796 0.00015 0.00037 -0.00003 0.00034 2.59831 R23 2.06885 -0.00001 0.00004 -0.00000 0.00004 2.06889 R24 2.91742 0.00007 -0.00029 0.00007 -0.00023 2.91720 R25 2.90687 0.00007 0.00026 -0.00037 -0.00011 2.90676 R26 2.06928 0.00003 -0.00002 0.00002 -0.00001 2.06928 R27 2.06749 -0.00004 -0.00000 -0.00002 -0.00002 2.06747 R28 3.46155 0.00017 -0.00000 -0.00012 -0.00012 3.46143 R29 3.59302 0.00007 0.00118 -0.00018 0.00099 3.59401 R30 2.33269 -0.00015 -0.00009 -0.00014 -0.00023 2.33245 R31 2.54778 0.00002 0.00003 0.00005 0.00008 2.54786 R32 1.91294 0.00001 -0.00029 0.00006 -0.00023 1.91271 R33 2.74498 0.00025 0.00019 0.00012 0.00031 2.74529 R34 2.58480 -0.00005 0.00013 -0.00004 0.00009 2.58489 R35 2.07047 0.00003 0.00000 0.00006 0.00006 2.07053 R36 2.90749 0.00008 -0.00001 0.00026 0.00025 2.90773 R37 2.91124 0.00007 -0.00015 0.00026 0.00011 2.91135 R38 2.06756 -0.00002 0.00003 -0.00005 -0.00002 2.06754 R39 2.06603 0.00002 -0.00009 0.00007 -0.00002 2.06601 R40 3.48078 -0.00009 0.00020 -0.00026 -0.00006 3.48072 R41 3.57403 0.00000 0.00168 -0.00023 0.00145 3.57548 R42 2.33624 -0.00004 0.00009 -0.00003 0.00007 2.33631 R43 2.56237 -0.00005 -0.00021 -0.00001 -0.00021 2.56215 R44 1.93226 -0.00001 -0.00016 0.00001 -0.00015 1.93211 R45 2.75776 0.00004 0.00009 0.00000 0.00010 2.75786 R46 2.06780 -0.00000 -0.00000 0.00002 0.00002 2.06782 R47 2.91253 -0.00006 -0.00005 0.00006 0.00001 2.91254 R48 2.91994 0.00011 -0.00003 0.00023 0.00020 2.92015 R49 2.06243 -0.00003 -0.00002 -0.00005 -0.00007 2.06235 R50 2.07589 -0.00002 -0.00002 -0.00001 -0.00004 2.07586 R51 2.82754 0.00002 -0.00008 0.00008 -0.00000 2.82753 R52 2.62426 -0.00002 -0.00009 -0.00005 -0.00014 2.62412 R53 2.59438 -0.00003 -0.00005 0.00010 0.00005 2.59443 R54 1.90666 0.00000 0.00001 0.00000 0.00001 1.90668 R55 2.57180 0.00005 -0.00013 0.00004 -0.00009 2.57171 R56 2.04004 -0.00001 -0.00003 0.00000 -0.00003 2.04001 R57 2.49399 0.00006 0.00004 0.00003 0.00007 2.49406 R58 2.60673 -0.00011 0.00013 -0.00014 -0.00001 2.60672 R59 3.84628 0.00007 0.00037 -0.00007 0.00030 3.84658 R60 2.03872 0.00001 -0.00001 -0.00001 -0.00001 2.03871 R61 2.33219 0.00002 -0.00019 0.00009 -0.00010 2.33209 R62 2.56888 -0.00010 0.00030 -0.00031 -0.00002 2.56887 R63 3.82918 -0.00065 -0.00005 0.00003 -0.00003 3.82915 R64 3.85962 -0.00033 -0.00046 -0.00004 -0.00049 3.85913 R65 3.84118 0.00021 0.00022 0.00047 0.00069 3.84187 R66 3.81007 0.00031 0.00007 -0.00013 -0.00006 3.81001 R67 2.63893 -0.00042 -0.00024 0.00002 -0.00021 2.63872 R68 2.63295 -0.00069 0.00013 0.00012 0.00025 2.63320 R69 2.06084 -0.00001 -0.00009 -0.00001 -0.00009 2.06075 R70 2.62098 0.00042 0.00010 0.00002 0.00011 2.62109 R71 2.64529 0.00052 -0.00026 0.00009 -0.00016 2.64512 R72 2.04999 -0.00006 0.00011 -0.00005 0.00006 2.05005 R73 2.64185 -0.00022 0.00035 -0.00035 -0.00000 2.64185 R74 2.63580 -0.00012 -0.00024 0.00022 -0.00002 2.63579 R75 2.05070 0.00005 -0.00016 0.00014 -0.00002 2.05068 R76 2.64286 -0.00006 0.00017 0.00011 0.00028 2.64314 R77 2.62492 -0.00020 -0.00014 -0.00017 -0.00030 2.62462 R78 2.05008 -0.00000 -0.00006 0.00002 -0.00004 2.05003 R79 2.58900 -0.00006 0.00005 0.00011 0.00016 2.58915 R80 2.59952 -0.00035 -0.00008 -0.00007 -0.00015 2.59937 R81 2.76772 -0.00117 0.00002 0.00033 0.00036 2.76808 R82 2.58683 0.00045 0.00003 -0.00025 -0.00021 2.58661 R83 2.84539 0.00001 0.00013 -0.00028 -0.00015 2.84523 R84 2.76025 0.00079 0.00011 0.00007 0.00019 2.76044 R85 2.83885 -0.00021 -0.00006 -0.00022 -0.00028 2.83857 R86 2.07259 -0.00016 -0.00000 -0.00017 -0.00018 2.07242 R87 2.07215 0.00007 -0.00022 0.00013 -0.00009 2.07205 R88 2.08077 -0.00006 -0.00003 0.00004 0.00002 2.08078 R89 2.92425 0.00082 -0.00002 0.00002 -0.00001 2.92424 R90 2.06899 0.00004 0.00009 -0.00001 0.00008 2.06907 R91 2.07255 -0.00002 -0.00002 0.00001 -0.00001 2.07254 R92 2.92839 -0.00050 -0.00040 0.00024 -0.00016 2.92823 R93 2.07521 0.00000 0.00004 -0.00009 -0.00005 2.07515 R94 2.06702 0.00009 -0.00005 0.00010 0.00004 2.06706 R95 2.35835 -0.00024 -0.00023 -0.00001 -0.00024 2.35811 R96 2.42635 0.00093 0.00013 0.00020 0.00033 2.42668 R97 2.59088 0.00007 0.00000 -0.00010 -0.00010 2.59078 R98 2.58941 -0.00024 -0.00023 0.00013 -0.00010 2.58931 R99 2.73183 0.00017 -0.00016 0.00003 -0.00012 2.73171 R100 2.60986 0.00011 -0.00023 -0.00003 -0.00026 2.60960 R101 2.83949 -0.00000 -0.00012 0.00007 -0.00005 2.83944 R102 2.75531 -0.00015 0.00058 0.00007 0.00064 2.75595 R103 2.82700 -0.00013 0.00007 -0.00007 -0.00001 2.82700 R104 2.07060 -0.00000 0.00031 -0.00002 0.00029 2.07089 R105 2.07830 0.00000 -0.00007 0.00002 -0.00005 2.07826 R106 2.06735 0.00001 -0.00032 0.00002 -0.00030 2.06704 R107 2.90120 -0.00000 -0.00026 0.00010 -0.00017 2.90103 R108 2.06436 -0.00002 -0.00011 0.00003 -0.00008 2.06428 R109 2.06624 -0.00000 0.00002 -0.00001 0.00001 2.06625 R110 2.06986 0.00001 0.00004 -0.00001 0.00002 2.06989 R111 2.07266 0.00000 -0.00007 0.00005 -0.00002 2.07264 R112 2.59610 0.00005 0.00012 0.00007 0.00018 2.59629 R113 2.58031 -0.00003 -0.00013 0.00002 -0.00011 2.58021 R114 2.73886 -0.00042 0.00055 -0.00067 -0.00012 2.73874 R115 2.60358 0.00004 0.00011 0.00022 0.00034 2.60391 R116 2.83982 -0.00010 0.00008 -0.00024 -0.00016 2.83966 R117 2.75856 0.00006 -0.00028 -0.00010 -0.00038 2.75818 R118 2.83194 -0.00011 -0.00029 -0.00015 -0.00044 2.83150 R119 2.07564 0.00002 -0.00087 0.00011 -0.00077 2.07488 R120 2.07792 0.00007 0.00021 0.00016 0.00037 2.07829 R121 2.06604 -0.00003 0.00052 -0.00002 0.00050 2.06654 R122 2.90290 -0.00005 -0.00010 -0.00014 -0.00025 2.90265 R123 2.06231 0.00001 -0.00012 0.00004 -0.00008 2.06223 R124 2.06616 0.00002 -0.00022 0.00016 -0.00006 2.06609 R125 2.07005 0.00001 0.00006 0.00000 0.00006 2.07011 R126 2.07263 -0.00001 -0.00005 0.00001 -0.00004 2.07259 R127 2.58714 0.00025 0.00020 0.00006 0.00026 2.58740 R128 2.59235 -0.00059 -0.00010 -0.00017 -0.00027 2.59208 R129 2.75602 0.00005 -0.00004 0.00004 -0.00001 2.75601 R130 2.58517 -0.00020 0.00006 -0.00007 -0.00001 2.58516 R131 2.83472 -0.00000 -0.00005 0.00002 -0.00003 2.83469 R132 2.77330 -0.00012 -0.00000 0.00000 0.00000 2.77330 R133 2.83989 -0.00004 0.00000 0.00005 0.00005 2.83994 R134 2.07798 -0.00001 -0.00007 -0.00000 -0.00007 2.07790 R135 2.07696 0.00001 -0.00001 0.00002 0.00001 2.07697 R136 2.06739 0.00001 -0.00002 0.00003 0.00000 2.06739 R137 2.92935 0.00013 -0.00002 0.00007 0.00006 2.92941 R138 2.07487 0.00003 -0.00002 0.00006 0.00004 2.07491 R139 2.07564 -0.00002 -0.00002 -0.00004 -0.00006 2.07558 R140 2.97503 -0.00020 0.00014 -0.00052 -0.00038 2.97465 R141 2.07671 -0.00002 0.00022 -0.00013 0.00009 2.07680 R142 2.07127 0.00003 -0.00013 0.00009 -0.00005 2.07123 R143 2.36593 -0.00012 -0.00015 0.00000 -0.00015 2.36578 R144 2.39194 0.00020 -0.00005 0.00004 -0.00001 2.39193 R145 2.32942 0.00041 -0.00025 0.00044 0.00018 2.32960 R146 2.87703 0.00007 0.00010 0.00026 0.00036 2.87739 R147 2.06547 -0.00002 0.00012 -0.00021 -0.00009 2.06538 R148 2.07285 0.00012 -0.00021 -0.00002 -0.00023 2.07262 R149 2.07722 0.00010 0.00033 -0.00005 0.00028 2.07749 R150 1.94665 0.00011 0.00177 -0.00079 0.00098 1.94762 R151 1.90915 0.00006 0.00052 -0.00018 0.00034 1.90949 R152 2.31282 0.00003 -0.00015 0.00008 -0.00007 2.31275 R153 2.87788 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-0.00096 0.00007 1.02626 D385 3.10789 0.00009 0.00062 -0.00099 -0.00037 3.10752 D386 3.10710 -0.00001 -0.00040 -0.00119 -0.00158 3.10552 D387 -1.09220 0.00000 0.00025 -0.00114 -0.00088 -1.09308 D388 0.98950 -0.00001 -0.00015 -0.00117 -0.00132 0.98818 D389 0.05527 0.00001 0.00487 -0.00022 0.00465 0.05993 D390 -3.07375 0.00004 0.00355 0.00034 0.00389 -3.06986 D391 3.13853 0.00008 0.00102 -0.00077 0.00025 3.13878 D392 0.00950 0.00011 -0.00030 -0.00021 -0.00051 0.00899 D393 -0.11177 -0.00044 -0.00251 -0.00059 -0.00310 -0.11487 D394 3.06332 -0.00001 -0.00368 -0.00021 -0.00389 3.05943 D395 3.08911 -0.00049 0.00140 -0.00003 0.00137 3.09048 D396 -0.01899 -0.00006 0.00023 0.00035 0.00058 -0.01841 D397 -3.12525 -0.00010 -0.00104 0.00054 -0.00051 -3.12576 D398 0.02368 -0.00001 -0.00093 0.00046 -0.00047 0.02321 D399 0.00393 -0.00012 0.00026 -0.00002 0.00024 0.00417 D400 -3.13032 -0.00004 0.00037 -0.00009 0.00028 -3.13004 D401 -0.01470 0.00008 -0.00010 0.00022 0.00012 -0.01459 D402 3.12004 0.00023 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-0.00083 0.00173 0.00090 2.84786 D421 1.81824 -0.00004 -0.00340 0.00424 0.00083 1.81908 D422 -2.37030 0.00002 -0.00304 0.00361 0.00057 -2.36973 D423 -0.33561 0.00000 -0.00362 0.00406 0.00044 -0.33517 D424 -0.30077 -0.00002 -0.00343 0.00396 0.00054 -0.30023 D425 1.79388 0.00003 -0.00306 0.00334 0.00027 1.79415 D426 -2.45462 0.00001 -0.00364 0.00379 0.00014 -2.45448 D427 -2.31875 -0.00007 -0.00364 0.00391 0.00027 -2.31848 D428 -0.22411 -0.00001 -0.00327 0.00328 0.00001 -0.22410 D429 1.81058 -0.00003 -0.00385 0.00373 -0.00012 1.81046 D430 -3.04175 -0.00007 0.00346 -0.00489 -0.00143 -3.04317 D431 0.10750 0.00006 0.00351 -0.00502 -0.00151 0.10599 D432 1.11801 -0.00012 0.00378 -0.00485 -0.00107 1.11693 D433 -2.01593 0.00001 0.00383 -0.00499 -0.00116 -2.01709 D434 -0.85921 -0.00005 0.00369 -0.00467 -0.00098 -0.86019 D435 2.29003 0.00008 0.00374 -0.00480 -0.00106 2.28897 D436 -3.02825 -0.00010 0.00909 -0.00397 0.00512 -3.02313 D437 -0.94243 -0.00002 0.00972 -0.00341 0.00632 -0.93612 D438 1.13728 -0.00013 0.00964 -0.00337 0.00627 1.14354 D439 0.10939 0.00004 0.00840 -0.00272 0.00568 0.11506 D440 2.19521 0.00012 0.00903 -0.00216 0.00688 2.20208 D441 -2.00827 0.00002 0.00895 -0.00212 0.00683 -2.00144 D442 -2.38387 0.00013 -0.01560 -0.00285 -0.01844 -2.40231 D443 -0.25417 0.00012 -0.01561 -0.00277 -0.01838 -0.27255 D444 1.85861 0.00009 -0.01682 -0.00277 -0.01958 1.83903 D445 0.75402 -0.00016 -0.01839 -0.00517 -0.02357 0.73045 D446 2.88372 -0.00017 -0.01840 -0.00510 -0.02350 2.86021 D447 -1.28669 -0.00020 -0.01961 -0.00509 -0.02470 -1.31139 D448 -1.25791 -0.00019 -0.04086 0.00017 -0.04068 -1.29859 D449 0.83273 0.00006 -0.03998 0.00047 -0.03951 0.79322 D450 2.94039 -0.00020 -0.03794 -0.00099 -0.03893 2.90146 D451 1.86366 -0.00007 -0.03978 -0.00211 -0.04189 1.82177 D452 -2.32889 0.00017 -0.03890 -0.00181 -0.04072 -2.36961 D453 -0.22123 -0.00009 -0.03687 -0.00327 -0.04014 -0.26136 Item Value Threshold Converged? Maximum Force 0.004798 0.002500 NO RMS Force 0.000509 0.001667 YES Maximum Displacement 0.095025 0.010000 NO RMS Displacement 0.010801 0.006667 NO Predicted change in Energy=-3.339283D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 22:41:51 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.667520 -1.652686 2.803850 2 1 0 16.301878 -2.201404 2.199513 3 6 0 14.913890 -0.607177 2.130125 4 1 0 14.417120 -0.002955 2.891173 5 6 0 15.822171 0.242681 1.210190 6 1 0 16.164251 -0.415557 0.403872 7 1 0 15.205970 1.019388 0.741857 8 6 0 17.104373 0.817597 1.815558 9 1 0 17.527686 0.115141 2.536450 10 1 0 17.835407 0.954560 1.019348 11 16 0 17.037447 2.420075 2.726272 12 6 0 16.204151 3.479944 1.494992 13 1 0 15.153901 3.195394 1.390842 14 1 0 16.268449 4.504101 1.868899 15 1 0 16.711426 3.423225 0.528284 16 6 0 13.801000 -1.168982 1.207892 17 8 0 12.695595 -0.632193 1.118989 18 7 0 21.461901 10.766310 0.031791 19 1 0 21.244669 10.698958 -0.958137 20 6 0 21.193077 9.539688 0.780912 21 1 0 20.204460 9.581278 1.249441 22 6 0 21.275853 8.330048 -0.174583 23 1 0 22.286080 8.261736 -0.591513 24 1 0 21.079917 7.407643 0.380158 25 16 0 20.114870 8.390486 -1.590076 26 6 0 22.185874 9.303175 1.931759 27 8 0 21.798196 8.721140 2.948808 28 7 0 21.358782 9.386520 6.183500 29 1 0 20.392921 9.370118 5.881320 30 6 0 21.804050 8.314570 7.057074 31 1 0 22.053654 8.717687 8.044853 32 6 0 20.723757 7.226018 7.182132 33 1 0 20.548550 6.755029 6.210268 34 1 0 21.082171 6.461539 7.876672 35 16 0 19.117519 7.918045 7.759854 36 6 0 23.109514 7.663682 6.561474 37 8 0 23.963286 7.273476 7.366026 38 7 0 23.221701 7.501411 5.220071 39 1 0 22.582341 7.984096 4.584777 40 6 0 24.445266 6.956303 4.640777 41 1 0 24.827035 6.220895 5.355476 42 6 0 24.201179 6.294607 3.270365 43 1 0 23.877883 7.060583 2.563396 44 1 0 25.171908 5.937684 2.900252 45 6 0 23.199102 5.183462 3.266838 46 7 0 23.512288 3.859897 3.546774 47 1 0 24.424634 3.494901 3.775736 48 6 0 22.377000 3.118220 3.432532 49 1 0 22.330246 2.050804 3.586866 50 7 0 21.356755 3.888079 3.103467 51 6 0 21.852720 5.170964 2.998517 52 1 0 21.211627 6.002733 2.751436 53 6 0 25.456107 8.120795 4.540613 54 8 0 25.636413 8.773721 3.509038 55 26 0 19.443066 3.242355 2.850120 56 6 0 20.384859 0.025153 3.590934 57 6 0 20.028603 2.632168 -0.457614 58 6 0 18.510996 6.463218 2.095857 59 6 0 18.885635 3.841095 6.151841 60 7 0 20.091964 1.649386 1.779014 61 6 0 20.324515 0.381018 2.242041 62 6 0 20.511669 -0.560701 1.135790 63 6 0 20.464777 0.189841 -0.007904 64 6 0 20.203587 1.564767 0.410639 65 6 0 20.585691 -0.303697 -1.421456 66 6 0 20.569615 -2.058442 1.278413 67 6 0 19.177144 -2.682483 1.535667 68 6 0 18.218536 -2.757900 0.320554 69 8 0 18.689253 -2.814856 -0.833712 70 8 0 16.974000 -2.803771 0.633675 71 7 0 19.300499 4.352917 1.142266 72 6 0 19.620010 3.928052 -0.121459 73 6 0 19.440017 4.992716 -1.082566 74 6 0 18.991165 6.086904 -0.369625 75 6 0 18.917955 5.663306 1.023967 76 6 0 19.706294 4.869774 -2.556234 77 6 0 18.627863 7.449697 -0.868393 78 6 0 17.540036 7.475673 -1.951295 79 7 0 18.766384 4.833710 3.919184 80 6 0 18.448951 6.079854 3.435501 81 6 0 18.072966 6.968011 4.517272 82 6 0 18.161569 6.224859 5.674238 83 6 0 18.610468 4.894881 5.274259 84 6 0 17.717153 8.417026 4.338917 85 6 0 17.901752 6.630762 7.092985 86 6 0 16.494546 7.186206 7.358703 87 7 0 19.610006 2.149984 4.536477 88 6 0 19.362639 2.581720 5.812059 89 6 0 19.684148 1.539557 6.780308 90 6 0 20.138611 0.463145 6.068799 91 6 0 20.067601 0.862657 4.658445 92 6 0 19.516326 1.678045 8.264498 93 6 0 20.624931 -0.862593 6.583005 94 6 0 19.672487 -2.062663 6.346941 95 6 0 20.109241 -3.034287 5.188043 96 8 0 19.283006 -3.937827 4.926808 97 8 0 21.234985 -2.812379 4.653639 98 1 0 20.074702 2.535852 8.666316 99 1 0 18.462883 1.823800 8.541986 100 1 0 19.867535 0.781783 8.784341 101 1 0 18.437484 8.917954 3.678806 102 1 0 16.722823 8.549497 3.888051 103 1 0 17.721528 8.951390 5.293023 104 1 0 20.576704 4.232671 -2.749655 105 1 0 18.858188 4.418658 -3.091672 106 1 0 19.909156 5.844740 -3.008738 107 1 0 20.111285 -1.289288 -1.500509 108 1 0 20.086970 0.366956 -2.131230 109 1 0 21.637128 -0.386852 -1.737673 110 1 0 19.610407 -2.670263 7.260595 111 1 0 18.649041 -1.726257 6.145182 112 1 0 16.290786 8.084779 6.770131 113 1 0 15.754951 6.426172 7.084172 114 1 0 16.361275 7.430420 8.419597 115 1 0 17.844051 6.926070 -2.846313 116 1 0 16.636267 6.998603 -1.557123 117 1 0 17.292581 8.503877 -2.242016 118 1 0 19.323911 -3.702777 1.914263 119 1 0 18.681600 -2.158619 2.358160 120 1 0 21.562231 -1.137978 6.081786 121 1 0 20.842707 -0.752690 7.653924 122 1 0 20.980944 -2.500119 0.364880 123 1 0 21.212921 -2.339069 2.121176 124 1 0 18.725551 4.015204 7.210574 125 1 0 18.219249 7.485467 1.877933 126 1 0 20.187567 2.429073 -1.511348 127 1 0 20.695327 -0.990970 3.836490 128 1 0 18.036073 5.763921 7.742178 129 1 0 18.284185 8.067922 -0.035953 130 6 0 15.244964 -2.184237 3.992551 131 8 0 14.357162 -1.676355 4.680731 132 6 0 15.960600 -3.465352 4.398845 133 1 0 15.467995 -3.865577 5.288623 134 1 0 15.904949 -4.203257 3.589320 135 1 0 17.029593 -3.326626 4.614731 136 7 0 14.167686 -2.248654 0.464949 137 1 0 15.146931 -2.560818 0.388475 138 1 0 13.508622 -2.541227 -0.242911 139 6 0 21.272931 11.995871 0.617448 140 8 0 21.144262 12.140183 1.825933 141 6 0 21.246187 13.176778 -0.343829 142 1 0 21.819781 13.999305 0.091219 143 1 0 21.645390 12.938063 -1.334594 144 1 0 20.211072 13.519176 -0.457141 145 7 0 23.466024 9.657907 1.701091 146 1 0 24.204508 9.427440 2.370795 147 1 0 23.694765 10.184277 0.870858 148 6 0 22.106707 10.520570 6.023509 149 8 0 23.244757 10.608952 6.480837 150 6 0 21.442548 11.629116 5.226550 151 1 0 21.429439 11.388792 4.157920 152 1 0 20.404552 11.786103 5.542380 153 1 0 22.010202 12.550215 5.370157 154 7 0 26.108530 8.375443 5.705701 155 1 0 25.680547 8.005741 6.555922 156 1 0 26.546572 9.286645 5.771883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336939 0.0148890 0.0133316 Leave Link 202 at Tue Apr 1 22:41:51 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18752.1380209669 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 22:41:51 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75094 LenP2D= 218346. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1309 1317 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 22:41:55 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 22:41:55 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000018 0.003922 -0.002969 Rot= 1.000000 -0.000024 0.000033 0.000048 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98316293199 Leave Link 401 at Tue Apr 1 22:42:05 2025, MaxMem= 4026531840 cpu: 187.0 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88411714030 DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88411714030 IErMin= 1 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 6.13D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.801 Goal= None Shift= 0.000 GapD= 0.801 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.22D-05 MaxDP=4.37D-03 OVMax= 4.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.22D-05 CP: 1.00D+00 E= -5072.88534080045 Delta-E= -0.001223660147 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88534080045 IErMin= 2 ErrMin= 9.43D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 6.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-01 0.108D+01 Coeff: -0.811D-01 0.108D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=6.14D-04 DE=-1.22D-03 OVMax= 7.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 1.00D+00 1.09D+00 E= -5072.88535104876 Delta-E= -0.000010248317 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88535104876 IErMin= 3 ErrMin= 7.32D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-06 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.594D+00 0.455D+00 Coeff: -0.489D-01 0.594D+00 0.455D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=2.90D-04 DE=-1.02D-05 OVMax= 6.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.09D+00 5.71D-01 E= -5072.88535524421 Delta-E= -0.000004195444 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88535524421 IErMin= 4 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 5.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.212D+00 0.306D+00 0.500D+00 Coeff: -0.185D-01 0.212D+00 0.306D+00 0.500D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.10D-04 DE=-4.20D-06 OVMax= 5.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.61D-07 CP: 1.00D+00 1.09D+00 6.60D-01 5.68D-01 E= -5072.88535605286 Delta-E= -0.000000808646 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88535605286 IErMin= 5 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.672D-01 0.158D+00 0.367D+00 0.415D+00 Coeff: -0.627D-02 0.672D-01 0.158D+00 0.367D+00 0.415D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=6.46D-05 DE=-8.09D-07 OVMax= 3.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 1.00D+00 1.10D+00 6.57D-01 7.19D-01 4.57D-01 E= -5072.88535628939 Delta-E= -0.000000236530 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88535628939 IErMin= 6 ErrMin= 9.98D-06 ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.128D-01 0.709D-01 0.210D+00 0.357D+00 0.352D+00 Coeff: -0.153D-02 0.128D-01 0.709D-01 0.210D+00 0.357D+00 0.352D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=5.97D-05 DE=-2.37D-07 OVMax= 1.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.10D+00 6.68D-01 7.12D-01 5.52D-01 CP: 5.32D-01 E= -5072.88535635337 Delta-E= -0.000000063985 Rises=F Damp=F DIIS: error= 6.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88535635337 IErMin= 7 ErrMin= 6.62D-06 ErrMax= 6.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-04-0.469D-02 0.274D-01 0.104D+00 0.228D+00 0.321D+00 Coeff-Com: 0.324D+00 Coeff: 0.911D-04-0.469D-02 0.274D-01 0.104D+00 0.228D+00 0.321D+00 Coeff: 0.324D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=3.19D-05 DE=-6.40D-08 OVMax= 6.99D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.10D+00 6.73D-01 7.03D-01 6.14D-01 CP: 5.45D-01 5.31D-01 E= -5072.88535637437 Delta-E= -0.000000020995 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88535637437 IErMin= 8 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-03-0.866D-02 0.949D-03 0.239D-01 0.860D-01 0.171D+00 Coeff-Com: 0.290D+00 0.436D+00 Coeff: 0.591D-03-0.866D-02 0.949D-03 0.239D-01 0.860D-01 0.171D+00 Coeff: 0.290D+00 0.436D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=1.73D-05 DE=-2.10D-08 OVMax= 3.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 1.10D+00 6.73D-01 7.14D-01 6.04D-01 CP: 6.29D-01 7.48D-01 8.68D-01 E= -5072.88535638112 Delta-E= -0.000000006752 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88535638112 IErMin= 9 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 5.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.303D-02-0.515D-02-0.108D-01-0.932D-02 0.113D-01 Coeff-Com: 0.613D-01 0.196D+00 0.760D+00 Coeff: 0.257D-03-0.303D-02-0.515D-02-0.108D-01-0.932D-02 0.113D-01 Coeff: 0.613D-01 0.196D+00 0.760D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=2.11D-05 DE=-6.75D-09 OVMax= 4.41D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 1.00D+00 1.10D+00 6.73D-01 7.17D-01 6.19D-01 CP: 6.77D-01 8.89D-01 1.16D+00 1.21D+00 E= -5072.88535638415 Delta-E= -0.000000003034 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88535638415 IErMin=10 ErrMin= 7.63D-07 ErrMax= 7.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 4.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.241D-02-0.512D-02-0.234D-01-0.581D-01-0.895D-01 Coeff-Com: -0.113D+00-0.810D-01 0.662D+00 0.706D+00 Coeff: -0.116D-03 0.241D-02-0.512D-02-0.234D-01-0.581D-01-0.895D-01 Coeff: -0.113D+00-0.810D-01 0.662D+00 0.706D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.23D-08 MaxDP=2.29D-05 DE=-3.03D-09 OVMax= 4.90D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.10D+00 6.74D-01 7.20D-01 6.30D-01 CP: 7.28D-01 1.04D+00 1.46D+00 1.85D+00 8.03D-01 E= -5072.88535638559 Delta-E= -0.000000001441 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88535638559 IErMin=11 ErrMin= 4.84D-07 ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.376D-02-0.206D-02-0.158D-01-0.477D-01-0.865D-01 Coeff-Com: -0.132D+00-0.168D+00 0.226D+00 0.641D+00 0.582D+00 Coeff: -0.236D-03 0.376D-02-0.206D-02-0.158D-01-0.477D-01-0.865D-01 Coeff: -0.132D+00-0.168D+00 0.226D+00 0.641D+00 0.582D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=1.59D-05 DE=-1.44D-09 OVMax= 3.36D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.10D+00 6.75D-01 7.22D-01 6.36D-01 CP: 7.57D-01 1.15D+00 1.68D+00 2.19D+00 1.34D+00 CP: 6.94D-01 E= -5072.88535638602 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88535638602 IErMin=12 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.213D-02-0.109D-03-0.506D-02-0.190D-01-0.393D-01 Coeff-Com: -0.666D-01-0.102D+00-0.261D-01 0.274D+00 0.443D+00 0.539D+00 Coeff: -0.144D-03 0.213D-02-0.109D-03-0.506D-02-0.190D-01-0.393D-01 Coeff: -0.666D-01-0.102D+00-0.261D-01 0.274D+00 0.443D+00 0.539D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=6.29D-06 DE=-4.26D-10 OVMax= 1.32D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.08D-09 CP: 1.00D+00 1.10D+00 6.75D-01 7.23D-01 6.39D-01 CP: 7.69D-01 1.19D+00 1.76D+00 2.36D+00 1.42D+00 CP: 1.00D+00 6.98D-01 E= -5072.88535638675 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 9.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88535638675 IErMin=13 ErrMin= 9.06D-08 ErrMax= 9.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 5.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-04 0.434D-03 0.494D-03 0.929D-03 0.373D-03-0.287D-02 Coeff-Com: -0.907D-02-0.240D-01-0.876D-01 0.917D-02 0.149D+00 0.399D+00 Coeff-Com: 0.565D+00 Coeff: -0.353D-04 0.434D-03 0.494D-03 0.929D-03 0.373D-03-0.287D-02 Coeff: -0.907D-02-0.240D-01-0.876D-01 0.917D-02 0.149D+00 0.399D+00 Coeff: 0.565D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=2.37D-06 DE=-7.35D-10 OVMax= 4.81D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.66D-09 CP: 1.00D+00 1.10D+00 6.75D-01 7.23D-01 6.40D-01 CP: 7.75D-01 1.20D+00 1.79D+00 2.43D+00 1.50D+00 CP: 1.05D+00 9.39D-01 7.44D-01 E= -5072.88535638708 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 4.89D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88535638708 IErMin=14 ErrMin= 4.89D-08 ErrMax= 4.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-05-0.175D-03 0.340D-03 0.168D-02 0.430D-02 0.650D-02 Coeff-Com: 0.809D-02 0.597D-02-0.534D-01-0.537D-01 0.160D-02 0.156D+00 Coeff-Com: 0.393D+00 0.529D+00 Coeff: 0.747D-05-0.175D-03 0.340D-03 0.168D-02 0.430D-02 0.650D-02 Coeff: 0.809D-02 0.597D-02-0.534D-01-0.537D-01 0.160D-02 0.156D+00 Coeff: 0.393D+00 0.529D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=7.99D-07 DE=-3.27D-10 OVMax= 1.54D-06 SCF Done: E(RB3LYP) = -5072.88535639 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0158 KE= 4.994051832458D+03 PE=-4.948765145105D+04 EE= 2.066857624124D+04 Leave Link 502 at Tue Apr 1 22:47:32 2025, MaxMem= 4026531840 cpu: 5861.4 elap: 326.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 22:47:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75094 LenP2D= 218346. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 22:47:33 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 22:47:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 22:48:52 2025, MaxMem= 4026531840 cpu: 1416.1 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89263405D+01 1.00757406D+00-1.31794212D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000764062 0.000225617 -0.000116628 2 1 -0.000148365 -0.000406783 -0.000728908 3 6 -0.000477656 -0.001123007 -0.000595302 4 1 -0.000019273 0.000127037 -0.000061083 5 6 -0.000018672 -0.000064030 0.001024317 6 1 0.000042478 -0.000103892 0.000029949 7 1 0.000077513 0.000037687 0.000027730 8 6 -0.000473905 0.000268467 -0.000617922 9 1 -0.000022065 -0.000011287 -0.000005171 10 1 -0.000042392 -0.000005098 -0.000035438 11 16 0.000405785 0.000436648 -0.000392184 12 6 -0.000057986 0.000127414 0.000168085 13 1 -0.000007628 0.000004842 -0.000019602 14 1 0.000022719 0.000010445 0.000010823 15 1 -0.000001973 -0.000002942 -0.000010435 16 6 -0.000697751 0.001576441 0.000237532 17 8 0.000385300 -0.000489086 0.000071918 18 7 -0.000007633 0.000064076 0.000094416 19 1 0.000037761 -0.000015458 -0.000035661 20 6 0.000011810 -0.000070893 0.000031548 21 1 -0.000002950 0.000031631 -0.000020660 22 6 0.000171714 -0.000018715 -0.000085846 23 1 0.000032901 0.000016313 0.000003086 24 1 0.000008214 0.000041435 -0.000016692 25 16 -0.000136648 -0.000116049 0.000070592 26 6 0.000013834 0.000267961 0.000221900 27 8 -0.000003129 -0.000112466 -0.000180120 28 7 0.000332594 0.000119188 -0.000167900 29 1 -0.000112376 -0.000019439 0.000115290 30 6 -0.000037714 0.000075949 0.000100860 31 1 -0.000048384 -0.000007034 0.000057061 32 6 -0.000061726 -0.000050823 -0.000031338 33 1 0.000002161 0.000006767 0.000020125 34 1 -0.000022168 -0.000020370 0.000002173 35 16 0.000036430 -0.000011201 0.000059730 36 6 0.000067026 -0.000034883 -0.000139258 37 8 -0.000047782 0.000029439 0.000045735 38 7 -0.000125400 -0.000157605 0.000042325 39 1 0.000040274 0.000075872 -0.000010263 40 6 -0.000078780 0.000145215 0.000072074 41 1 0.000015583 -0.000009238 -0.000008327 42 6 0.000040663 0.000025429 -0.000061817 43 1 -0.000001004 -0.000020308 0.000026147 44 1 -0.000016207 -0.000015136 0.000021387 45 6 0.000020902 -0.000019437 -0.000003705 46 7 0.000013994 0.000017822 -0.000066044 47 1 -0.000006829 0.000000926 0.000020982 48 6 -0.000049505 -0.000078396 -0.000046402 49 1 0.000005413 0.000002823 0.000018445 50 7 -0.000008035 0.000215821 0.000134866 51 6 0.000004470 -0.000066851 0.000011852 52 1 -0.000009840 0.000016110 0.000004302 53 6 0.000200186 -0.000117303 -0.000027706 54 8 -0.000087445 0.000072960 -0.000036441 55 26 0.000272873 -0.000357147 0.000392108 56 6 -0.000029076 -0.000032256 -0.000038011 57 6 0.000017124 -0.000098303 -0.000144168 58 6 0.000056215 -0.000106907 -0.000240363 59 6 0.000040076 -0.000146063 -0.000044848 60 7 -0.000198109 0.000058603 -0.000158689 61 6 0.000064914 0.000005699 0.000233079 62 6 0.000157988 0.000034373 -0.000406017 63 6 -0.000031095 -0.000476644 0.000177031 64 6 -0.000085917 0.000204666 -0.000071648 65 6 -0.000019031 0.000107389 0.000041284 66 6 -0.000130163 0.000390574 -0.000022161 67 6 0.000167470 -0.001042470 0.000256454 68 6 0.000096741 0.000777309 -0.000169664 69 8 -0.000076067 -0.000290665 0.000138705 70 8 -0.000487872 0.000143160 0.000972443 71 7 -0.000037908 -0.000162450 -0.000092448 72 6 0.000010593 0.000076366 0.000150498 73 6 -0.000077689 0.000012523 0.000009991 74 6 -0.000096382 0.000060962 0.000001573 75 6 0.000063864 0.000183731 0.000218781 76 6 0.000043791 -0.000041711 0.000004701 77 6 0.000056445 -0.000067840 -0.000010245 78 6 0.000008071 -0.000007290 -0.000023957 79 7 0.000030197 0.000036914 -0.000056462 80 6 -0.000241706 0.000170197 0.000350467 81 6 0.000082691 -0.000024657 -0.000349764 82 6 0.000032260 -0.000153043 0.000196761 83 6 0.000071666 0.000109079 0.000010444 84 6 -0.000022714 -0.000122101 0.000211671 85 6 -0.000074027 0.000047876 -0.000120861 86 6 0.000021822 -0.000037844 0.000042475 87 7 0.000106112 -0.000101920 0.000057289 88 6 -0.000052698 0.000138620 0.000003728 89 6 0.000048398 -0.000111151 -0.000029164 90 6 0.000042846 0.000054621 0.000080911 91 6 -0.000124014 0.000105929 -0.000069030 92 6 -0.000016908 0.000013555 -0.000011549 93 6 0.000004623 0.000087896 0.000016622 94 6 0.000142969 -0.000188797 0.000035480 95 6 -0.000390901 0.000225609 -0.000030686 96 8 0.000077854 -0.000038594 0.000051882 97 8 0.000215726 -0.000065385 -0.000077967 98 1 0.000000998 0.000000697 0.000000171 99 1 -0.000006309 0.000001362 0.000005836 100 1 0.000009627 -0.000008011 0.000004944 101 1 0.000048554 0.000090638 -0.000038580 102 1 0.000015374 -0.000010155 -0.000088482 103 1 0.000012921 -0.000005524 -0.000064168 104 1 -0.000027715 -0.000012615 0.000010023 105 1 -0.000005278 0.000028962 -0.000019391 106 1 0.000015447 0.000018644 -0.000007681 107 1 0.000067096 0.000060916 0.000039616 108 1 -0.000019266 0.000049273 -0.000058661 109 1 -0.000054366 0.000024783 0.000012076 110 1 -0.000079896 0.000015118 -0.000046075 111 1 -0.000040862 -0.000001895 -0.000026125 112 1 -0.000035579 0.000014592 -0.000001876 113 1 -0.000000076 0.000009922 -0.000021410 114 1 0.000019607 -0.000005509 0.000008366 115 1 -0.000001830 0.000016553 0.000004018 116 1 -0.000018159 0.000007931 -0.000008588 117 1 -0.000004226 0.000012014 -0.000000900 118 1 -0.000000648 0.000010065 0.000085150 119 1 -0.000048251 -0.000034032 0.000105262 120 1 -0.000010468 -0.000019527 0.000003300 121 1 -0.000004274 -0.000013341 -0.000001470 122 1 -0.000001000 0.000067318 -0.000050704 123 1 -0.000046759 -0.000033389 0.000010055 124 1 -0.000001996 0.000014361 0.000013262 125 1 -0.000014107 0.000044279 -0.000007276 126 1 -0.000026088 0.000035609 0.000059402 127 1 -0.000013704 -0.000031998 0.000035739 128 1 0.000040006 0.000006108 0.000030611 129 1 -0.000028925 -0.000008688 -0.000004470 130 6 0.000276960 0.000303485 -0.000467130 131 8 -0.000391856 -0.000015577 0.000126767 132 6 0.000392923 0.000160060 0.000295647 133 1 0.000008184 0.000034657 0.000014167 134 1 -0.000028842 -0.000018998 -0.000197337 135 1 -0.000004489 0.000010585 -0.000053459 136 7 0.000517394 -0.000950557 -0.000051889 137 1 -0.000132751 0.000055256 -0.000139182 138 1 0.000120423 0.000032776 -0.000070595 139 6 -0.000130287 -0.000054045 0.000087460 140 8 0.000092136 0.000035827 0.000027138 141 6 -0.000008086 0.000096491 -0.000004081 142 1 -0.000005615 -0.000023125 0.000016115 143 1 0.000022232 -0.000023929 -0.000000498 144 1 -0.000004592 -0.000009290 -0.000061822 145 7 0.000158146 -0.000167448 -0.000108207 146 1 -0.000076535 0.000012763 0.000086244 147 1 -0.000033582 -0.000007857 0.000008169 148 6 -0.000111459 -0.000306394 -0.000191852 149 8 0.000022014 0.000166261 0.000108528 150 6 -0.000121966 -0.000320911 -0.000389284 151 1 0.000164730 0.000121359 0.000067345 152 1 -0.000012052 0.000135357 0.000168946 153 1 -0.000058141 0.000125088 0.000077259 154 7 -0.000095493 -0.000003858 -0.000013924 155 1 0.000027452 0.000021834 -0.000019462 156 1 0.000009682 0.000000708 -0.000008111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576441 RMS 0.000197379 Leave Link 716 at Tue Apr 1 22:48:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004234008 RMS 0.000454416 Search for a local minimum. Step number 82 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45442D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 DE= -3.85D-05 DEPred=-3.34D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.7933D+00 5.0775D-01 Trust test= 1.15D+00 RLast= 1.69D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 1 0 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 ITU= -1 0 Eigenvalues --- 0.00047 0.00086 0.00121 0.00132 0.00232 Eigenvalues --- 0.00246 0.00259 0.00267 0.00281 0.00323 Eigenvalues --- 0.00350 0.00407 0.00438 0.00477 0.00527 Eigenvalues --- 0.00550 0.00576 0.00626 0.00663 0.00708 Eigenvalues --- 0.00712 0.00753 0.00781 0.00795 0.00860 Eigenvalues --- 0.00870 0.00894 0.00971 0.01041 0.01096 Eigenvalues --- 0.01151 0.01219 0.01242 0.01289 0.01358 Eigenvalues --- 0.01370 0.01398 0.01402 0.01409 0.01445 Eigenvalues --- 0.01474 0.01499 0.01530 0.01564 0.01581 Eigenvalues --- 0.01606 0.01614 0.01635 0.01647 0.01688 Eigenvalues --- 0.01697 0.01748 0.01818 0.01872 0.01903 Eigenvalues --- 0.01916 0.01935 0.01966 0.01977 0.01984 Eigenvalues --- 0.02015 0.02025 0.02050 0.02061 0.02075 Eigenvalues --- 0.02084 0.02132 0.02143 0.02153 0.02169 Eigenvalues --- 0.02190 0.02209 0.02254 0.02275 0.02289 Eigenvalues --- 0.02338 0.02383 0.02494 0.02570 0.02642 Eigenvalues --- 0.02820 0.02874 0.02908 0.02969 0.02999 Eigenvalues --- 0.03171 0.03291 0.03403 0.03513 0.03577 Eigenvalues --- 0.03658 0.03737 0.03793 0.03854 0.03898 Eigenvalues --- 0.04121 0.04173 0.04238 0.04364 0.04408 Eigenvalues --- 0.04615 0.04678 0.04751 0.04797 0.04854 Eigenvalues --- 0.04898 0.05008 0.05025 0.05062 0.05088 Eigenvalues --- 0.05182 0.05232 0.05345 0.05353 0.05358 Eigenvalues --- 0.05425 0.05475 0.05582 0.05670 0.05674 Eigenvalues --- 0.05688 0.05703 0.05761 0.05802 0.05859 Eigenvalues --- 0.05978 0.06114 0.06142 0.06273 0.06514 Eigenvalues --- 0.06692 0.06807 0.06845 0.06873 0.06943 Eigenvalues --- 0.06983 0.06995 0.07051 0.07071 0.07073 Eigenvalues --- 0.07138 0.07181 0.07188 0.07196 0.07233 Eigenvalues --- 0.07275 0.07349 0.07480 0.07519 0.07574 Eigenvalues --- 0.07613 0.07762 0.08052 0.08258 0.08364 Eigenvalues --- 0.09002 0.09153 0.09270 0.09590 0.09681 Eigenvalues --- 0.09776 0.09889 0.10025 0.10127 0.10412 Eigenvalues --- 0.10537 0.10961 0.11250 0.11663 0.11709 Eigenvalues --- 0.11874 0.12246 0.12845 0.13043 0.13308 Eigenvalues --- 0.13403 0.13570 0.13667 0.13741 0.13929 Eigenvalues --- 0.14197 0.14321 0.14525 0.14650 0.15292 Eigenvalues --- 0.15402 0.15479 0.15711 0.15774 0.15813 Eigenvalues --- 0.15882 0.15908 0.15932 0.15958 0.15967 Eigenvalues --- 0.15978 0.15990 0.15993 0.15994 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16004 0.16006 0.16006 0.16011 0.16020 Eigenvalues --- 0.16024 0.16026 0.16026 0.16039 0.16062 Eigenvalues --- 0.16075 0.16094 0.16123 0.16132 0.16203 Eigenvalues --- 0.16278 0.16312 0.16379 0.16481 0.16510 Eigenvalues --- 0.16840 0.16962 0.17214 0.17698 0.17881 Eigenvalues --- 0.18046 0.18454 0.18544 0.18868 0.18980 Eigenvalues --- 0.19107 0.19368 0.19431 0.19632 0.20040 Eigenvalues --- 0.20190 0.20523 0.20794 0.21157 0.21395 Eigenvalues --- 0.21704 0.22044 0.22442 0.22613 0.22739 Eigenvalues --- 0.22893 0.23071 0.23102 0.23137 0.23187 Eigenvalues --- 0.23471 0.23553 0.23600 0.23687 0.23735 Eigenvalues --- 0.23795 0.23956 0.24032 0.24222 0.24300 Eigenvalues --- 0.24360 0.24428 0.24478 0.24669 0.24744 Eigenvalues --- 0.24767 0.24862 0.24882 0.24908 0.24926 Eigenvalues --- 0.24935 0.24977 0.24986 0.24988 0.25016 Eigenvalues --- 0.25052 0.25068 0.25092 0.25221 0.25328 Eigenvalues --- 0.25493 0.25774 0.25952 0.26196 0.26580 Eigenvalues --- 0.26657 0.27286 0.27488 0.27505 0.27813 Eigenvalues --- 0.27915 0.28139 0.28333 0.28462 0.28518 Eigenvalues --- 0.28655 0.28720 0.28768 0.29026 0.29715 Eigenvalues --- 0.29841 0.30479 0.30580 0.30729 0.30968 Eigenvalues --- 0.31375 0.31690 0.31817 0.31879 0.32080 Eigenvalues --- 0.32405 0.32443 0.32482 0.32520 0.32735 Eigenvalues --- 0.32849 0.33441 0.33734 0.33761 0.33861 Eigenvalues --- 0.33870 0.33890 0.33906 0.33930 0.33952 Eigenvalues --- 0.33962 0.33976 0.33978 0.34008 0.34014 Eigenvalues --- 0.34055 0.34092 0.34114 0.34145 0.34168 Eigenvalues --- 0.34179 0.34193 0.34213 0.34225 0.34239 Eigenvalues --- 0.34260 0.34274 0.34294 0.34334 0.34336 Eigenvalues --- 0.34348 0.34354 0.34364 0.34373 0.34380 Eigenvalues --- 0.34402 0.34413 0.34417 0.34430 0.34434 Eigenvalues --- 0.34443 0.34451 0.34455 0.34466 0.34483 Eigenvalues --- 0.34509 0.34529 0.34564 0.34576 0.34603 Eigenvalues --- 0.34611 0.34674 0.34687 0.34704 0.34736 Eigenvalues --- 0.34754 0.34880 0.34968 0.35031 0.35250 Eigenvalues --- 0.35353 0.35563 0.35588 0.35682 0.35713 Eigenvalues --- 0.36137 0.36297 0.36325 0.36374 0.37043 Eigenvalues --- 0.37402 0.37578 0.38154 0.38666 0.39246 Eigenvalues --- 0.39447 0.39656 0.40887 0.41194 0.41753 Eigenvalues --- 0.41976 0.42221 0.43106 0.43891 0.44206 Eigenvalues --- 0.44702 0.45067 0.45206 0.45374 0.45454 Eigenvalues --- 0.45830 0.45888 0.45945 0.46001 0.46093 Eigenvalues --- 0.46202 0.46589 0.47414 0.47842 0.48425 Eigenvalues --- 0.48559 0.48667 0.49003 0.49037 0.49302 Eigenvalues --- 0.49977 0.50545 0.51300 0.51387 0.52131 Eigenvalues --- 0.52617 0.52696 0.53107 0.53529 0.54329 Eigenvalues --- 0.55485 0.58549 0.61723 0.66127 0.72598 Eigenvalues --- 0.75795 0.77783 0.79202 0.82677 0.84744 Eigenvalues --- 0.87537 0.88501 0.89944 0.91163 0.91487 Eigenvalues --- 0.92329 0.92597 0.93203 1.49134 2.94972 Eigenvalues --- 5.01942 17.74688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.88126761D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -3.85D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4999838860D-02 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 2.94D-05 Info= 0 Equed=N FErr= 1.98D-12 BErr= 7.31D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.19967 0.38067 -0.26070 -0.67766 0.16251 RFO-DIIS coefs: 0.15681 0.03055 0.00814 Iteration 1 RMS(Cart)= 0.00807783 RMS(Int)= 0.00006617 Iteration 2 RMS(Cart)= 0.00007044 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000253 ITry= 1 IFail=0 DXMaxC= 6.91D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95358 0.00055 -0.00100 0.00111 0.00011 1.95369 R2 2.74821 -0.00028 -0.00080 -0.00037 -0.00117 2.74704 R3 2.58700 -0.00051 -0.00047 -0.00009 -0.00056 2.58643 R4 2.06236 0.00004 0.00001 -0.00003 -0.00002 2.06234 R5 2.92359 -0.00111 0.00014 0.00033 0.00047 2.92407 R6 2.93039 -0.00025 0.00031 0.00005 0.00036 2.93076 R7 2.07048 0.00005 -0.00001 0.00006 0.00005 2.07052 R8 2.07209 -0.00003 0.00011 -0.00008 0.00003 2.07212 R9 2.89137 -0.00007 -0.00002 0.00027 0.00025 2.89161 R10 2.06346 -0.00000 0.00003 0.00007 0.00010 2.06356 R11 2.05895 -0.00000 0.00004 -0.00004 0.00000 2.05896 R12 3.48541 0.00097 -0.00036 0.00008 -0.00029 3.48513 R13 3.45037 0.00000 -0.00012 0.00005 -0.00007 3.45030 R14 4.80990 -0.00046 0.00072 0.00029 0.00101 4.81091 R15 2.06564 0.00001 0.00002 -0.00001 0.00000 2.06564 R16 2.06390 0.00001 -0.00004 0.00006 0.00002 2.06392 R17 2.06583 0.00001 -0.00002 0.00002 0.00000 2.06584 R18 2.32825 -0.00056 0.00005 -0.00039 -0.00034 2.32791 R19 2.57177 0.00096 0.00037 0.00068 0.00106 2.57283 R20 1.91943 0.00003 0.00004 0.00008 0.00012 1.91955 R21 2.76317 -0.00001 0.00022 -0.00001 0.00022 2.76339 R22 2.59831 0.00006 0.00036 -0.00015 0.00021 2.59852 R23 2.06889 -0.00000 0.00004 -0.00001 0.00003 2.06892 R24 2.91720 0.00012 -0.00031 0.00031 0.00000 2.91720 R25 2.90676 0.00006 0.00016 -0.00037 -0.00020 2.90656 R26 2.06928 0.00003 -0.00004 0.00006 0.00002 2.06930 R27 2.06747 -0.00004 -0.00001 -0.00004 -0.00005 2.06741 R28 3.46143 0.00023 -0.00003 0.00005 0.00001 3.46144 R29 3.59401 0.00003 0.00116 -0.00030 0.00086 3.59486 R30 2.33245 -0.00009 -0.00009 -0.00011 -0.00021 2.33224 R31 2.54786 0.00000 0.00003 0.00005 0.00008 2.54794 R32 1.91271 0.00007 -0.00026 0.00019 -0.00006 1.91264 R33 2.74529 0.00011 0.00021 0.00004 0.00025 2.74554 R34 2.58489 -0.00011 0.00008 -0.00003 0.00005 2.58494 R35 2.07053 0.00004 0.00005 0.00002 0.00007 2.07060 R36 2.90773 0.00006 0.00005 0.00022 0.00027 2.90800 R37 2.91135 -0.00003 0.00010 -0.00003 0.00007 2.91142 R38 2.06754 -0.00002 0.00002 -0.00005 -0.00003 2.06751 R39 2.06601 0.00001 -0.00003 0.00004 0.00000 2.06601 R40 3.48072 -0.00008 -0.00009 -0.00001 -0.00010 3.48062 R41 3.57548 -0.00004 0.00109 -0.00004 0.00105 3.57653 R42 2.33631 -0.00001 0.00006 -0.00003 0.00003 2.33634 R43 2.56215 -0.00006 -0.00021 0.00001 -0.00020 2.56196 R44 1.93211 0.00002 -0.00010 -0.00001 -0.00011 1.93201 R45 2.75786 -0.00003 0.00005 -0.00000 0.00005 2.75790 R46 2.06782 0.00001 -0.00000 0.00003 0.00003 2.06785 R47 2.91254 -0.00005 0.00004 0.00003 0.00007 2.91261 R48 2.92015 0.00002 0.00002 0.00010 0.00012 2.92027 R49 2.06235 -0.00003 -0.00003 -0.00007 -0.00010 2.06225 R50 2.07586 -0.00002 -0.00003 -0.00002 -0.00005 2.07581 R51 2.82753 -0.00001 -0.00002 -0.00000 -0.00002 2.82752 R52 2.62412 0.00002 -0.00011 -0.00003 -0.00013 2.62398 R53 2.59443 -0.00007 -0.00002 0.00006 0.00004 2.59447 R54 1.90668 -0.00000 0.00001 -0.00000 0.00001 1.90669 R55 2.57171 0.00009 -0.00009 0.00005 -0.00004 2.57167 R56 2.04001 -0.00000 -0.00003 0.00001 -0.00002 2.03999 R57 2.49406 0.00002 0.00006 0.00000 0.00007 2.49412 R58 2.60672 -0.00012 0.00004 -0.00011 -0.00007 2.60665 R59 3.84658 -0.00001 0.00039 -0.00021 0.00017 3.84675 R60 2.03871 0.00002 0.00000 0.00001 0.00001 2.03872 R61 2.33209 0.00006 -0.00009 0.00003 -0.00006 2.33203 R62 2.56887 -0.00006 0.00001 -0.00008 -0.00006 2.56880 R63 3.82915 -0.00053 -0.00003 0.00011 0.00008 3.82923 R64 3.85913 -0.00032 -0.00033 -0.00015 -0.00048 3.85866 R65 3.84187 0.00015 0.00038 0.00037 0.00075 3.84262 R66 3.81001 0.00027 0.00005 -0.00011 -0.00005 3.80995 R67 2.63872 -0.00040 -0.00015 0.00000 -0.00014 2.63858 R68 2.63320 -0.00072 0.00024 -0.00009 0.00016 2.63336 R69 2.06075 0.00003 -0.00009 0.00013 0.00004 2.06078 R70 2.62109 0.00035 0.00004 -0.00002 0.00002 2.62111 R71 2.64512 0.00054 -0.00017 0.00019 0.00002 2.64514 R72 2.05005 -0.00007 0.00007 -0.00009 -0.00001 2.05003 R73 2.64185 -0.00022 0.00015 -0.00031 -0.00016 2.64169 R74 2.63579 0.00004 -0.00018 0.00035 0.00016 2.63595 R75 2.05068 0.00005 -0.00001 0.00003 0.00002 2.05070 R76 2.64314 -0.00009 0.00022 0.00003 0.00025 2.64339 R77 2.62462 -0.00015 -0.00022 -0.00011 -0.00033 2.62429 R78 2.05003 0.00002 -0.00005 0.00005 -0.00001 2.05002 R79 2.58915 -0.00004 0.00007 -0.00004 0.00002 2.58918 R80 2.59937 -0.00031 -0.00009 0.00001 -0.00008 2.59929 R81 2.76808 -0.00116 0.00035 0.00009 0.00044 2.76852 R82 2.58661 0.00047 -0.00014 -0.00011 -0.00024 2.58637 R83 2.84523 0.00012 -0.00008 -0.00003 -0.00011 2.84512 R84 2.76044 0.00078 0.00010 0.00028 0.00038 2.76081 R85 2.83857 -0.00011 -0.00026 0.00004 -0.00022 2.83835 R86 2.07242 -0.00009 -0.00019 -0.00007 -0.00026 2.07216 R87 2.07205 0.00008 -0.00007 0.00006 -0.00001 2.07204 R88 2.08078 -0.00006 -0.00002 0.00001 -0.00001 2.08077 R89 2.92424 0.00072 0.00001 0.00005 0.00006 2.92431 R90 2.06907 0.00002 0.00006 -0.00000 0.00005 2.06912 R91 2.07254 -0.00001 -0.00004 -0.00000 -0.00004 2.07250 R92 2.92823 -0.00048 -0.00017 0.00016 -0.00001 2.92822 R93 2.07515 0.00002 -0.00002 -0.00004 -0.00006 2.07509 R94 2.06706 0.00008 0.00001 0.00007 0.00008 2.06714 R95 2.35811 -0.00014 -0.00018 -0.00007 -0.00025 2.35786 R96 2.42668 0.00070 0.00026 0.00002 0.00028 2.42695 R97 2.59078 0.00007 -0.00004 -0.00016 -0.00020 2.59059 R98 2.58931 -0.00015 -0.00013 0.00019 0.00006 2.58937 R99 2.73171 0.00015 -0.00015 0.00009 -0.00006 2.73164 R100 2.60960 0.00014 -0.00017 -0.00002 -0.00019 2.60941 R101 2.83944 0.00002 -0.00007 0.00007 -0.00000 2.83944 R102 2.75595 -0.00017 0.00051 0.00001 0.00052 2.75647 R103 2.82700 -0.00015 -0.00004 -0.00008 -0.00011 2.82688 R104 2.07089 -0.00002 0.00019 -0.00001 0.00017 2.07106 R105 2.07826 0.00000 -0.00003 -0.00001 -0.00004 2.07822 R106 2.06704 0.00002 -0.00021 0.00002 -0.00019 2.06686 R107 2.90103 0.00003 -0.00019 0.00010 -0.00009 2.90095 R108 2.06428 0.00000 -0.00008 0.00004 -0.00004 2.06424 R109 2.06625 -0.00001 -0.00001 -0.00000 -0.00001 2.06623 R110 2.06989 0.00001 0.00003 0.00000 0.00003 2.06992 R111 2.07264 0.00001 -0.00004 0.00004 -0.00000 2.07264 R112 2.59629 0.00004 0.00011 0.00004 0.00014 2.59643 R113 2.58021 -0.00000 -0.00013 0.00011 -0.00002 2.58018 R114 2.73874 -0.00036 -0.00002 -0.00039 -0.00041 2.73833 R115 2.60391 0.00007 0.00024 0.00019 0.00043 2.60434 R116 2.83966 -0.00006 -0.00010 -0.00011 -0.00021 2.83945 R117 2.75818 0.00003 -0.00019 -0.00021 -0.00040 2.75778 R118 2.83150 -0.00006 -0.00021 -0.00019 -0.00040 2.83110 R119 2.07488 0.00010 -0.00053 0.00010 -0.00044 2.07444 R120 2.07829 0.00002 0.00026 -0.00000 0.00026 2.07854 R121 2.06654 -0.00006 0.00027 0.00004 0.00031 2.06685 R122 2.90265 -0.00001 -0.00012 -0.00007 -0.00018 2.90247 R123 2.06223 0.00002 -0.00008 0.00006 -0.00003 2.06221 R124 2.06609 0.00002 -0.00012 0.00011 -0.00002 2.06608 R125 2.07011 -0.00000 0.00005 -0.00001 0.00004 2.07015 R126 2.07259 0.00000 -0.00005 0.00002 -0.00003 2.07256 R127 2.58740 0.00018 0.00023 -0.00007 0.00017 2.58757 R128 2.59208 -0.00052 -0.00019 -0.00010 -0.00029 2.59179 R129 2.75601 0.00009 -0.00003 0.00014 0.00011 2.75612 R130 2.58516 -0.00019 0.00000 -0.00008 -0.00008 2.58508 R131 2.83469 0.00000 -0.00004 0.00002 -0.00002 2.83467 R132 2.77330 -0.00015 0.00007 -0.00007 0.00000 2.77330 R133 2.83994 -0.00005 0.00001 -0.00002 -0.00001 2.83993 R134 2.07790 0.00000 -0.00006 0.00001 -0.00006 2.07785 R135 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1.02626 0.00007 -0.00010 -0.00050 -0.00059 1.02567 D385 3.10752 0.00007 -0.00050 -0.00038 -0.00088 3.10664 D386 3.10552 0.00001 -0.00122 -0.00054 -0.00176 3.10376 D387 -1.09308 0.00001 -0.00061 -0.00069 -0.00130 -1.09438 D388 0.98818 0.00000 -0.00101 -0.00058 -0.00159 0.98659 D389 0.05993 -0.00000 0.00338 -0.00044 0.00294 0.06286 D390 -3.06986 0.00001 0.00272 -0.00030 0.00242 -3.06745 D391 3.13878 0.00008 0.00030 -0.00060 -0.00030 3.13848 D392 0.00899 0.00009 -0.00037 -0.00045 -0.00082 0.00817 D393 -0.11487 -0.00036 -0.00191 -0.00034 -0.00225 -0.11712 D394 3.05943 0.00001 -0.00285 0.00019 -0.00266 3.05676 D395 3.09048 -0.00042 0.00123 -0.00019 0.00105 3.09153 D396 -0.01841 -0.00006 0.00029 0.00034 0.00063 -0.01777 D397 -3.12576 -0.00008 -0.00034 0.00054 0.00020 -3.12556 D398 0.02321 -0.00001 -0.00032 0.00041 0.00009 0.02331 D399 0.00417 -0.00010 0.00031 0.00040 0.00072 0.00489 D400 -3.13004 -0.00003 0.00033 0.00027 0.00061 -3.12943 D401 -0.01459 0.00006 -0.00012 -0.00017 -0.00030 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0.80783 D420 2.84786 0.00011 0.00072 0.00252 0.00324 2.85110 D421 1.81908 -0.00008 -0.00115 0.00164 0.00049 1.81957 D422 -2.36973 -0.00001 -0.00074 0.00165 0.00091 -2.36882 D423 -0.33517 -0.00002 -0.00115 0.00171 0.00056 -0.33461 D424 -0.30023 -0.00003 -0.00149 0.00224 0.00075 -0.29948 D425 1.79415 0.00004 -0.00108 0.00225 0.00116 1.79531 D426 -2.45448 0.00003 -0.00149 0.00231 0.00082 -2.45366 D427 -2.31848 -0.00006 -0.00173 0.00228 0.00055 -2.31793 D428 -0.22410 0.00001 -0.00132 0.00228 0.00096 -0.22314 D429 1.81046 -0.00001 -0.00173 0.00234 0.00061 1.81107 D430 -3.04317 -0.00003 0.00131 -0.00202 -0.00071 -3.04388 D431 0.10599 0.00010 0.00154 -0.00187 -0.00033 0.10566 D432 1.11693 -0.00011 0.00104 -0.00223 -0.00119 1.11574 D433 -2.01709 0.00001 0.00127 -0.00208 -0.00081 -2.01791 D434 -0.86019 -0.00006 0.00146 -0.00236 -0.00090 -0.86109 D435 2.28897 0.00006 0.00169 -0.00221 -0.00052 2.28845 D436 -3.02313 -0.00005 0.00142 -0.00174 -0.00032 -3.02346 D437 -0.93612 -0.00003 0.00260 -0.00216 0.00044 -0.93568 D438 1.14354 -0.00010 0.00230 -0.00214 0.00017 1.14371 D439 0.11506 0.00005 0.00133 -0.00138 -0.00006 0.11501 D440 2.20208 0.00007 0.00250 -0.00180 0.00071 2.20279 D441 -2.00144 -0.00000 0.00221 -0.00178 0.00043 -2.00101 D442 -2.40231 0.00002 -0.01304 -0.00521 -0.01825 -2.42056 D443 -0.27255 -0.00001 -0.01309 -0.00519 -0.01828 -0.29083 D444 1.83903 -0.00002 -0.01400 -0.00518 -0.01918 1.81985 D445 0.73045 -0.00002 -0.01661 -0.00034 -0.01694 0.71351 D446 2.86021 -0.00005 -0.01665 -0.00033 -0.01697 2.84324 D447 -1.31139 -0.00006 -0.01756 -0.00031 -0.01787 -1.32926 D448 -1.29859 -0.00016 -0.03191 0.00142 -0.03049 -1.32907 D449 0.79322 0.00004 -0.03097 0.00181 -0.02915 0.76407 D450 2.90146 -0.00014 -0.03043 0.00124 -0.02918 2.87228 D451 1.82177 -0.00006 -0.03260 0.00159 -0.03101 1.79076 D452 -2.36961 0.00014 -0.03166 0.00198 -0.02967 -2.39928 D453 -0.26136 -0.00004 -0.03112 0.00141 -0.02971 -0.29107 Item Value Threshold Converged? Maximum Force 0.004234 0.002500 NO RMS Force 0.000454 0.001667 YES Maximum Displacement 0.069075 0.010000 NO RMS Displacement 0.008077 0.006667 NO Predicted change in Energy=-2.246636D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 22:48:52 2025, MaxMem= 4026531840 cpu: 7.9 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.668395 -1.656514 2.801652 2 1 0 16.301983 -2.205521 2.196675 3 6 0 14.913635 -0.611289 2.130089 4 1 0 14.415320 -0.009797 2.892272 5 6 0 15.819919 0.243001 1.211870 6 1 0 16.162369 -0.412144 0.403161 7 1 0 15.202043 1.020096 0.746356 8 6 0 17.101801 0.817597 1.818547 9 1 0 17.522751 0.115469 2.541218 10 1 0 17.834778 0.952310 1.023737 11 16 0 17.035420 2.420927 2.727494 12 6 0 16.202499 3.480439 1.495706 13 1 0 15.151903 3.196994 1.392029 14 1 0 16.267997 4.504730 1.869060 15 1 0 16.709346 3.422768 0.528829 16 6 0 13.802633 -1.173080 1.205250 17 8 0 12.696844 -0.637724 1.114995 18 7 0 21.474071 10.767925 0.026442 19 1 0 21.255054 10.699676 -0.963096 20 6 0 21.202494 9.542803 0.777248 21 1 0 20.214222 9.587438 1.246259 22 6 0 21.281361 8.331730 -0.176765 23 1 0 22.290830 8.260862 -0.595131 24 1 0 21.084561 7.410597 0.379723 25 16 0 20.117637 8.392040 -1.590019 26 6 0 22.195087 9.304297 1.927718 27 8 0 21.806641 8.720076 2.943086 28 7 0 21.352122 9.381431 6.178113 29 1 0 20.384957 9.362670 5.880387 30 6 0 21.800651 8.313303 7.054913 31 1 0 22.049002 8.719961 8.041597 32 6 0 20.722703 7.222636 7.183478 33 1 0 20.546213 6.750296 6.212520 34 1 0 21.084023 6.459522 7.878017 35 16 0 19.117060 7.913141 7.764504 36 6 0 23.107679 7.663965 6.561284 37 8 0 23.960476 7.274899 7.367448 38 7 0 23.221598 7.500064 5.220330 39 1 0 22.583309 7.982397 4.583784 40 6 0 24.445563 6.953892 4.642824 41 1 0 24.825942 6.218471 5.358275 42 6 0 24.202185 6.291824 3.272423 43 1 0 23.879592 7.057800 2.565216 44 1 0 25.172811 5.934160 2.902833 45 6 0 23.199228 5.181486 3.268724 46 7 0 23.511117 3.857653 3.548490 47 1 0 24.423063 3.491705 3.777554 48 6 0 22.375253 3.116968 3.433745 49 1 0 22.327610 2.049614 3.588160 50 7 0 21.355695 3.887901 3.104928 51 6 0 21.852838 5.170313 3.000289 52 1 0 21.212495 6.002741 2.753447 53 6 0 25.458161 8.116979 4.543113 54 8 0 25.641154 8.768641 3.511247 55 26 0 19.441477 3.243598 2.851215 56 6 0 20.383680 0.026083 3.590197 57 6 0 20.023087 2.634142 -0.457250 58 6 0 18.509245 6.465115 2.098657 59 6 0 18.886132 3.841140 6.153176 60 7 0 20.088759 1.650692 1.778957 61 6 0 20.322077 0.382285 2.241528 62 6 0 20.507789 -0.559445 1.134732 63 6 0 20.457799 0.190994 -0.008744 64 6 0 20.197279 1.566084 0.410373 65 6 0 20.575284 -0.300669 -1.423115 66 6 0 20.567814 -2.057030 1.277498 67 6 0 19.176334 -2.682826 1.536049 68 6 0 18.218788 -2.762632 0.320390 69 8 0 18.690528 -2.825516 -0.833007 70 8 0 16.973723 -2.805885 0.632380 71 7 0 19.298677 4.354935 1.144186 72 6 0 19.617324 3.930597 -0.119819 73 6 0 19.438795 4.996145 -1.080170 74 6 0 18.991647 6.090502 -0.366615 75 6 0 18.917553 5.665864 1.026900 76 6 0 19.706744 4.872883 -2.553507 77 6 0 18.630121 7.453961 -0.864673 78 6 0 17.539949 7.482276 -1.945088 79 7 0 18.765417 4.835267 3.920963 80 6 0 18.445878 6.081314 3.438204 81 6 0 18.067959 6.967746 4.520423 82 6 0 18.158190 6.223777 5.677008 83 6 0 18.609620 4.895168 5.276096 84 6 0 17.704276 8.415099 4.345405 85 6 0 17.898458 6.628657 7.095836 86 6 0 16.492869 7.187351 7.362739 87 7 0 19.608034 2.150097 4.536842 88 6 0 19.363050 2.582056 5.812904 89 6 0 19.686477 1.539978 6.780695 90 6 0 20.140480 0.463928 6.068422 91 6 0 20.066891 0.863320 4.658163 92 6 0 19.520729 1.678531 8.265102 93 6 0 20.627072 -0.862093 6.581623 94 6 0 19.674701 -2.061753 6.342801 95 6 0 20.112770 -3.032106 5.183603 96 8 0 19.286865 -3.935449 4.921035 97 8 0 21.239190 -2.809841 4.650604 98 1 0 20.077664 2.537869 8.665566 99 1 0 18.467393 1.821780 8.544328 100 1 0 19.875073 0.783370 8.784728 101 1 0 18.405478 8.916204 3.665511 102 1 0 16.697930 8.543974 3.920579 103 1 0 17.731594 8.952526 5.297596 104 1 0 20.584310 4.244898 -2.744920 105 1 0 18.863962 4.410744 -3.087911 106 1 0 19.899145 5.848695 -3.008510 107 1 0 20.104797 -1.287993 -1.502056 108 1 0 20.071407 0.369137 -2.130030 109 1 0 21.625788 -0.379638 -1.743465 110 1 0 19.610661 -2.670332 7.255677 111 1 0 18.651677 -1.724692 6.139891 112 1 0 16.291295 8.087924 6.776492 113 1 0 15.751100 6.429929 7.086768 114 1 0 16.360667 7.429394 8.424250 115 1 0 17.840481 6.931722 -2.840689 116 1 0 16.635918 7.007450 -1.548771 117 1 0 17.294233 8.510991 -2.235474 118 1 0 19.324480 -3.701739 1.917723 119 1 0 18.679521 -2.157271 2.356748 120 1 0 21.564795 -1.136730 6.080790 121 1 0 20.843990 -0.753476 7.652821 122 1 0 20.979085 -2.498171 0.363646 123 1 0 21.212114 -2.336712 2.119789 124 1 0 18.727229 4.015239 7.212083 125 1 0 18.216496 7.486987 1.880256 126 1 0 20.180472 2.431551 -1.511310 127 1 0 20.694693 -0.989982 3.835387 128 1 0 18.030784 5.761002 7.744327 129 1 0 18.289907 8.073208 -0.031600 130 6 0 15.251492 -2.184355 3.993654 131 8 0 14.366096 -1.675297 4.684350 132 6 0 15.970616 -3.463360 4.401028 133 1 0 15.482566 -3.861092 5.294354 134 1 0 15.912935 -4.203872 3.594129 135 1 0 17.040257 -3.321720 4.611842 136 7 0 14.170867 -2.254222 0.464191 137 1 0 15.150846 -2.564422 0.387143 138 1 0 13.513732 -2.545652 -0.246046 139 6 0 21.288322 11.999030 0.610146 140 8 0 21.161577 12.146092 1.818475 141 6 0 21.260900 13.177607 -0.354068 142 1 0 21.821050 14.006671 0.085800 143 1 0 21.674188 12.940032 -1.339350 144 1 0 20.223797 13.509190 -0.481331 145 7 0 23.476201 9.655495 1.696752 146 1 0 24.213448 9.423949 2.367435 147 1 0 23.705902 10.183798 0.868035 148 6 0 22.095209 10.518497 6.016769 149 8 0 23.233201 10.612214 6.473194 150 6 0 21.426726 11.623642 5.218938 151 1 0 21.442142 11.396432 4.147555 152 1 0 20.379316 11.758273 5.513194 153 1 0 21.973649 12.553537 5.385684 154 7 0 26.108016 8.372629 5.709376 155 1 0 25.678331 8.004006 6.559194 156 1 0 26.547201 9.283277 5.775222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336900 0.0148873 0.0133306 Leave Link 202 at Tue Apr 1 22:48:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18751.2454257348 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 22:48:52 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75088 LenP2D= 218344. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1309 1317 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 22:48:56 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 22:48:56 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000500 0.001346 -0.002586 Rot= 1.000000 0.000010 0.000034 0.000022 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98307269885 Leave Link 401 at Tue Apr 1 22:49:06 2025, MaxMem= 4026531840 cpu: 187.1 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88475486195 DIIS: error= 8.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88475486195 IErMin= 1 ErrMin= 8.47D-04 ErrMax= 8.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.800 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=3.06D-03 OVMax= 3.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -5072.88537447936 Delta-E= -0.000619617404 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88537447936 IErMin= 2 ErrMin= 8.23D-05 ErrMax= 8.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 3.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-01 0.108D+01 Coeff: -0.798D-01 0.108D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=4.27D-04 DE=-6.20D-04 OVMax= 6.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 1.00D+00 1.09D+00 E= -5072.88537818805 Delta-E= -0.000003708697 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88537818805 IErMin= 3 ErrMin= 6.57D-05 ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 3.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-01 0.657D+00 0.397D+00 Coeff: -0.538D-01 0.657D+00 0.397D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=2.83D-04 DE=-3.71D-06 OVMax= 6.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.09D+00 5.19D-01 E= -5072.88538172315 Delta-E= -0.000003535093 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88538172315 IErMin= 4 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-07 BMatP= 3.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-01 0.300D+00 0.281D+00 0.445D+00 Coeff: -0.256D-01 0.300D+00 0.281D+00 0.445D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=2.00D-04 DE=-3.54D-06 OVMax= 4.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.74D-07 CP: 1.00D+00 1.10D+00 6.01D-01 5.94D-01 E= -5072.88538189600 Delta-E= -0.000000172855 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88538189600 IErMin= 4 ErrMin= 2.42D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-07 BMatP= 7.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.117D+00 0.168D+00 0.434D+00 0.292D+00 Coeff: -0.106D-01 0.117D+00 0.168D+00 0.434D+00 0.292D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.37D-04 DE=-1.73D-07 OVMax= 2.15D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.46D-07 CP: 1.00D+00 1.10D+00 6.07D-01 6.86D-01 4.75D-01 E= -5072.88538232506 Delta-E= -0.000000429056 Rises=F Damp=F DIIS: error= 7.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88538232506 IErMin= 6 ErrMin= 7.46D-06 ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 7.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.252D-01 0.713D-01 0.249D+00 0.239D+00 0.418D+00 Coeff: -0.268D-02 0.252D-01 0.713D-01 0.249D+00 0.239D+00 0.418D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=5.45D-05 DE=-4.29D-07 OVMax= 1.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.10D+00 6.04D-01 7.56D-01 4.71D-01 CP: 5.17D-01 E= -5072.88538236737 Delta-E= -0.000000042310 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88538236737 IErMin= 7 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 6.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.530D-02 0.217D-01 0.109D+00 0.132D+00 0.336D+00 Coeff-Com: 0.407D+00 Coeff: 0.120D-03-0.530D-02 0.217D-01 0.109D+00 0.132D+00 0.336D+00 Coeff: 0.407D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.33D-05 DE=-4.23D-08 OVMax= 8.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.64D-08 CP: 1.00D+00 1.10D+00 6.16D-01 7.39D-01 5.26D-01 CP: 6.69D-01 6.10D-01 E= -5072.88538238514 Delta-E= -0.000000017775 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88538238514 IErMin= 8 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-03-0.965D-02-0.150D-02 0.172D-01 0.350D-01 0.137D+00 Coeff-Com: 0.282D+00 0.539D+00 Coeff: 0.699D-03-0.965D-02-0.150D-02 0.172D-01 0.350D-01 0.137D+00 Coeff: 0.282D+00 0.539D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.56D-08 MaxDP=2.58D-05 DE=-1.78D-08 OVMax= 3.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.16D-08 CP: 1.00D+00 1.10D+00 6.15D-01 7.52D-01 5.31D-01 CP: 7.07D-01 8.43D-01 1.10D+00 E= -5072.88538239017 Delta-E= -0.000000005024 Rises=F Damp=F DIIS: error= 8.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88538239017 IErMin= 9 ErrMin= 8.76D-07 ErrMax= 8.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.269D-02-0.713D-02-0.255D-01-0.257D-01-0.425D-01 Coeff-Com: -0.576D-02 0.232D+00 0.877D+00 Coeff: 0.279D-03-0.269D-02-0.713D-02-0.255D-01-0.257D-01-0.425D-01 Coeff: -0.576D-02 0.232D+00 0.877D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=3.27D-05 DE=-5.02D-09 OVMax= 3.90D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.86D-08 CP: 1.00D+00 1.10D+00 6.17D-01 7.58D-01 5.49D-01 CP: 7.72D-01 1.02D+00 1.58D+00 1.28D+00 E= -5072.88538239279 Delta-E= -0.000000002623 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88538239279 IErMin=10 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 3.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.350D-02-0.562D-02-0.338D-01-0.451D-01-0.121D+00 Coeff-Com: -0.175D+00-0.113D+00 0.790D+00 0.701D+00 Coeff: -0.172D-03 0.350D-02-0.562D-02-0.338D-01-0.451D-01-0.121D+00 Coeff: -0.175D+00-0.113D+00 0.790D+00 0.701D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=3.37D-05 DE=-2.62D-09 OVMax= 3.81D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.10D+00 6.18D-01 7.63D-01 5.63D-01 CP: 8.37D-01 1.20D+00 2.02D+00 2.03D+00 7.21D-01 E= -5072.88538239434 Delta-E= -0.000000001550 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88538239434 IErMin=11 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.456D-02-0.198D-02-0.196D-01-0.300D-01-0.944D-01 Coeff-Com: -0.161D+00-0.215D+00 0.331D+00 0.657D+00 0.530D+00 Coeff: -0.290D-03 0.456D-02-0.198D-02-0.196D-01-0.300D-01-0.944D-01 Coeff: -0.161D+00-0.215D+00 0.331D+00 0.657D+00 0.530D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=2.09D-05 DE=-1.55D-09 OVMax= 2.22D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.10D+00 6.19D-01 7.67D-01 5.70D-01 CP: 8.67D-01 1.31D+00 2.31D+00 2.34D+00 1.25D+00 CP: 6.70D-01 E= -5072.88538239522 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88538239522 IErMin=12 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.231D-02-0.999D-04-0.544D-02-0.979D-02-0.357D-01 Coeff-Com: -0.673D-01-0.120D+00 0.363D-01 0.287D+00 0.370D+00 0.543D+00 Coeff: -0.159D-03 0.231D-02-0.999D-04-0.544D-02-0.979D-02-0.357D-01 Coeff: -0.673D-01-0.120D+00 0.363D-01 0.287D+00 0.370D+00 0.543D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=6.90D-06 DE=-8.84D-10 OVMax= 7.01D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.55D-09 CP: 1.00D+00 1.10D+00 6.20D-01 7.68D-01 5.73D-01 CP: 8.76D-01 1.34D+00 2.40D+00 2.48D+00 1.30D+00 CP: 9.07D-01 8.26D-01 E= -5072.88538239533 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88538239533 IErMin=13 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-12 BMatP= 3.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.282D-03 0.439D-03 0.178D-02 0.165D-02 0.229D-02 Coeff-Com: -0.230D-03-0.211D-01-0.702D-01 0.928D-02 0.101D+00 0.367D+00 Coeff-Com: 0.608D+00 Coeff: -0.265D-04 0.282D-03 0.439D-03 0.178D-02 0.165D-02 0.229D-02 Coeff: -0.230D-03-0.211D-01-0.702D-01 0.928D-02 0.101D+00 0.367D+00 Coeff: 0.608D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=3.30D-06 DE=-1.09D-10 OVMax= 3.45D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.99D-09 CP: 1.00D+00 1.10D+00 6.20D-01 7.68D-01 5.74D-01 CP: 8.80D-01 1.35D+00 2.43D+00 2.53D+00 1.37D+00 CP: 9.65D-01 1.04D+00 9.09D-01 E= -5072.88538239612 Delta-E= -0.000000000786 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88538239612 IErMin=14 ErrMin= 3.09D-08 ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 8.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.380D-03 0.293D-03 0.243D-02 0.336D-02 0.101D-01 Coeff-Com: 0.164D-01 0.156D-01-0.520D-01-0.629D-01-0.269D-01 0.917D-01 Coeff-Com: 0.383D+00 0.619D+00 Coeff: 0.212D-04-0.380D-03 0.293D-03 0.243D-02 0.336D-02 0.101D-01 Coeff: 0.164D-01 0.156D-01-0.520D-01-0.629D-01-0.269D-01 0.917D-01 Coeff: 0.383D+00 0.619D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=1.49D-06 DE=-7.86D-10 OVMax= 1.56D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.66D-09 CP: 1.00D+00 1.10D+00 6.20D-01 7.68D-01 5.74D-01 CP: 8.81D-01 1.36D+00 2.44D+00 2.55D+00 1.39D+00 CP: 1.01D+00 1.13D+00 1.17D+00 1.06D+00 E= -5072.88538239523 Delta-E= 0.000000000884 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88538239612 IErMin=15 ErrMin= 2.65D-08 ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-13 BMatP= 2.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.282D-03 0.542D-04 0.906D-03 0.146D-02 0.506D-02 Coeff-Com: 0.916D-02 0.138D-01-0.112D-01-0.374D-01-0.409D-01-0.418D-01 Coeff-Com: 0.705D-01 0.355D+00 0.675D+00 Coeff: 0.184D-04-0.282D-03 0.542D-04 0.906D-03 0.146D-02 0.506D-02 Coeff: 0.916D-02 0.138D-01-0.112D-01-0.374D-01-0.409D-01-0.418D-01 Coeff: 0.705D-01 0.355D+00 0.675D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.99D-09 MaxDP=8.71D-07 DE= 8.84D-10 OVMax= 9.54D-07 SCF Done: E(RB3LYP) = -5072.88538240 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0158 KE= 4.994053279272D+03 PE=-4.948585834614D+04 EE= 2.066767425874D+04 Leave Link 502 at Tue Apr 1 22:54:52 2025, MaxMem= 4026531840 cpu: 6202.9 elap: 345.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 22:54:52 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75088 LenP2D= 218344. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 22:54:53 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 22:54:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 22:56:12 2025, MaxMem= 4026531840 cpu: 1422.3 elap: 79.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89307071D+01 1.00682585D+00-1.31726784D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000846130 0.000268100 0.000003869 2 1 -0.000119568 -0.000359596 -0.000740637 3 6 -0.000647699 -0.000887737 -0.001031965 4 1 -0.000025875 0.000124353 -0.000059410 5 6 0.000048491 -0.000060697 0.001065392 6 1 0.000023158 -0.000128818 0.000050965 7 1 0.000090558 0.000027045 0.000048934 8 6 -0.000421345 0.000183933 -0.000603035 9 1 -0.000004079 -0.000016418 -0.000021079 10 1 -0.000112173 0.000021891 -0.000022308 11 16 0.000360380 0.000510353 -0.000376382 12 6 -0.000046377 0.000157980 0.000157558 13 1 -0.000004787 -0.000012647 -0.000011358 14 1 0.000011333 0.000017136 -0.000003482 15 1 0.000003107 -0.000006768 -0.000009626 16 6 -0.000494974 0.000849967 0.000395844 17 8 0.000275019 -0.000282655 -0.000030034 18 7 -0.000028286 0.000019242 0.000064256 19 1 0.000074374 0.000008240 -0.000016208 20 6 -0.000025138 0.000075741 0.000062120 21 1 -0.000003872 0.000038431 -0.000015848 22 6 0.000129426 -0.000043682 -0.000054510 23 1 0.000009775 0.000015997 -0.000018045 24 1 0.000018456 0.000021171 0.000004907 25 16 -0.000195011 -0.000114413 0.000077467 26 6 0.000109002 -0.000140271 -0.000023792 27 8 -0.000031136 0.000016846 0.000000804 28 7 0.000334985 0.000039910 -0.000098778 29 1 -0.000115610 -0.000006355 0.000072659 30 6 -0.000009719 0.000118569 0.000030269 31 1 -0.000009070 -0.000006423 0.000036729 32 6 -0.000001146 -0.000069450 -0.000005531 33 1 -0.000009070 0.000015741 0.000010552 34 1 -0.000016460 0.000000995 0.000006974 35 16 -0.000020383 -0.000014135 0.000035714 36 6 -0.000082462 -0.000130180 -0.000087557 37 8 0.000000366 0.000065903 0.000070009 38 7 -0.000085311 -0.000072971 -0.000034984 39 1 0.000026168 0.000090274 -0.000016378 40 6 -0.000013400 0.000086401 0.000056127 41 1 0.000000423 -0.000022077 -0.000007282 42 6 0.000020415 0.000021525 -0.000027758 43 1 -0.000002617 -0.000002372 0.000006685 44 1 -0.000003541 -0.000016534 0.000042127 45 6 -0.000006714 0.000024595 -0.000013759 46 7 0.000045555 -0.000023748 -0.000085206 47 1 -0.000005230 0.000009994 0.000012199 48 6 -0.000066775 -0.000044322 0.000003225 49 1 -0.000002075 -0.000004304 0.000001566 50 7 -0.000029857 0.000162453 0.000095603 51 6 -0.000001433 -0.000053974 0.000020675 52 1 -0.000002218 0.000017342 -0.000016097 53 6 0.000020280 -0.000004559 0.000034244 54 8 -0.000045710 0.000039116 -0.000079725 55 26 0.000219263 -0.000381102 0.000376038 56 6 -0.000042423 -0.000020034 -0.000002092 57 6 -0.000014707 -0.000102372 -0.000120718 58 6 0.000022145 -0.000050654 -0.000266065 59 6 0.000036758 -0.000065319 -0.000038307 60 7 -0.000253338 0.000036457 -0.000134252 61 6 0.000066158 -0.000041022 0.000141323 62 6 0.000143903 0.000046209 -0.000297898 63 6 -0.000108336 -0.000208443 0.000135688 64 6 0.000128995 0.000168176 -0.000045030 65 6 0.000061246 0.000016768 0.000026596 66 6 -0.000117617 0.000342175 -0.000014998 67 6 0.000132770 -0.000956210 0.000231765 68 6 -0.000032385 0.000710030 -0.000069360 69 8 -0.000003820 -0.000213919 0.000033712 70 8 -0.000288465 0.000119621 0.000943067 71 7 -0.000016695 -0.000119926 -0.000042578 72 6 -0.000009306 0.000027804 0.000176998 73 6 0.000003337 -0.000010569 -0.000009552 74 6 -0.000092763 0.000012932 0.000055765 75 6 0.000003714 0.000224911 0.000113721 76 6 0.000022361 -0.000042698 -0.000003165 77 6 0.000174973 0.000042881 -0.000037385 78 6 -0.000031461 -0.000006027 -0.000030776 79 7 0.000015804 -0.000040195 0.000013602 80 6 -0.000155001 0.000078009 0.000229046 81 6 0.000018485 -0.000065005 -0.000160104 82 6 0.000048604 -0.000100879 0.000104440 83 6 0.000023578 0.000081671 0.000028504 84 6 -0.000096658 -0.000032313 0.000177577 85 6 0.000006722 0.000065542 -0.000053500 86 6 -0.000013728 -0.000056680 0.000029078 87 7 0.000261895 0.000026678 0.000079344 88 6 -0.000099708 0.000052546 -0.000037868 89 6 0.000070142 -0.000047535 -0.000049865 90 6 -0.000012125 -0.000001984 0.000122616 91 6 -0.000104918 0.000046140 -0.000091320 92 6 -0.000008562 0.000000496 -0.000013567 93 6 -0.000024737 0.000089222 -0.000044480 94 6 0.000132450 -0.000124950 0.000121039 95 6 -0.000202280 0.000221255 0.000057657 96 8 0.000047517 -0.000137895 -0.000032252 97 8 0.000110062 -0.000077532 -0.000062202 98 1 0.000003976 0.000004669 0.000011557 99 1 -0.000004897 0.000003502 0.000001355 100 1 0.000006945 -0.000008539 0.000002977 101 1 0.000094272 0.000074669 -0.000048677 102 1 0.000053875 -0.000033872 -0.000100777 103 1 0.000007793 -0.000007865 -0.000063924 104 1 -0.000040006 -0.000016511 0.000004283 105 1 -0.000015446 0.000042694 -0.000020490 106 1 0.000017791 0.000023640 -0.000004458 107 1 -0.000008504 -0.000002712 0.000050609 108 1 -0.000023491 0.000018735 -0.000071761 109 1 -0.000035106 0.000056121 0.000008509 110 1 -0.000050957 0.000017624 -0.000054802 111 1 -0.000031274 -0.000001392 -0.000032908 112 1 -0.000016273 0.000009880 -0.000016962 113 1 0.000004927 0.000011503 -0.000018094 114 1 0.000001728 0.000003353 0.000010922 115 1 0.000011221 0.000005917 -0.000000109 116 1 -0.000008417 0.000005908 -0.000004843 117 1 -0.000001792 0.000012553 -0.000001194 118 1 0.000007994 -0.000000149 0.000059272 119 1 -0.000029627 -0.000046919 0.000076714 120 1 -0.000004717 -0.000018717 -0.000005100 121 1 -0.000018908 -0.000020772 0.000007652 122 1 -0.000039656 0.000039298 -0.000033300 123 1 -0.000021471 -0.000012776 0.000006437 124 1 -0.000001499 0.000010463 0.000019135 125 1 -0.000002071 0.000039009 0.000018750 126 1 -0.000015826 0.000026864 0.000049724 127 1 0.000032430 0.000022642 0.000000584 128 1 0.000046156 -0.000001109 0.000020061 129 1 -0.000037151 -0.000012121 0.000012373 130 6 0.000172443 0.000108032 -0.000199230 131 8 -0.000267499 -0.000037483 0.000023087 132 6 0.000353604 0.000392671 0.000264830 133 1 -0.000004385 -0.000014910 0.000020147 134 1 -0.000045516 -0.000064517 -0.000204417 135 1 -0.000033818 -0.000083185 -0.000026779 136 7 0.000353083 -0.000564391 -0.000075044 137 1 -0.000173562 0.000086449 -0.000097060 138 1 0.000099314 0.000051174 -0.000019985 139 6 -0.000216632 -0.000070719 0.000021571 140 8 0.000139584 0.000007967 0.000032925 141 6 0.000020766 0.000078780 0.000006677 142 1 -0.000003359 -0.000009643 0.000010358 143 1 0.000022882 -0.000022763 0.000002962 144 1 -0.000001345 -0.000022569 -0.000042269 145 7 0.000115466 -0.000060892 -0.000013468 146 1 -0.000057605 0.000023603 0.000066734 147 1 -0.000027061 0.000018940 0.000016433 148 6 -0.000059188 -0.000288617 -0.000103162 149 8 0.000001644 0.000107059 0.000085886 150 6 -0.000161267 -0.000142501 -0.000279115 151 1 0.000136216 0.000081072 0.000041493 152 1 0.000002148 0.000080418 0.000118701 153 1 -0.000036551 0.000069194 0.000026742 154 7 -0.000027371 -0.000015256 -0.000044660 155 1 0.000008916 0.000011112 -0.000010448 156 1 0.000026944 0.000004992 -0.000003368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065392 RMS 0.000170267 Leave Link 716 at Tue Apr 1 22:56:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003277621 RMS 0.000391680 Search for a local minimum. Step number 83 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39168D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 DE= -2.60D-05 DEPred=-2.25D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.7933D+00 3.6492D-01 Trust test= 1.16D+00 RLast= 1.22D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 1 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 ITU= -1 -1 0 Eigenvalues --- 0.00047 0.00090 0.00113 0.00129 0.00231 Eigenvalues --- 0.00240 0.00259 0.00267 0.00303 0.00313 Eigenvalues --- 0.00353 0.00407 0.00415 0.00475 0.00528 Eigenvalues --- 0.00536 0.00576 0.00628 0.00668 0.00707 Eigenvalues --- 0.00716 0.00759 0.00781 0.00806 0.00860 Eigenvalues --- 0.00877 0.00926 0.00965 0.01043 0.01096 Eigenvalues --- 0.01152 0.01222 0.01241 0.01286 0.01354 Eigenvalues --- 0.01360 0.01397 0.01408 0.01411 0.01444 Eigenvalues --- 0.01469 0.01508 0.01520 0.01556 0.01578 Eigenvalues --- 0.01606 0.01612 0.01632 0.01649 0.01688 Eigenvalues --- 0.01692 0.01748 0.01810 0.01877 0.01908 Eigenvalues --- 0.01924 0.01943 0.01966 0.01976 0.01984 Eigenvalues --- 0.02016 0.02026 0.02057 0.02073 0.02079 Eigenvalues --- 0.02102 0.02138 0.02144 0.02155 0.02189 Eigenvalues --- 0.02195 0.02210 0.02244 0.02269 0.02325 Eigenvalues --- 0.02343 0.02422 0.02494 0.02570 0.02636 Eigenvalues --- 0.02817 0.02859 0.02907 0.02974 0.03009 Eigenvalues --- 0.03164 0.03296 0.03403 0.03494 0.03578 Eigenvalues --- 0.03662 0.03741 0.03795 0.03857 0.03928 Eigenvalues --- 0.04121 0.04174 0.04237 0.04364 0.04407 Eigenvalues --- 0.04620 0.04692 0.04748 0.04802 0.04848 Eigenvalues --- 0.04897 0.05004 0.05024 0.05064 0.05085 Eigenvalues --- 0.05181 0.05232 0.05345 0.05352 0.05358 Eigenvalues --- 0.05425 0.05473 0.05597 0.05672 0.05676 Eigenvalues --- 0.05689 0.05706 0.05761 0.05807 0.05863 Eigenvalues --- 0.05983 0.06099 0.06143 0.06272 0.06532 Eigenvalues --- 0.06693 0.06807 0.06828 0.06862 0.06948 Eigenvalues --- 0.06977 0.06996 0.07032 0.07069 0.07074 Eigenvalues --- 0.07107 0.07180 0.07188 0.07195 0.07225 Eigenvalues --- 0.07278 0.07351 0.07481 0.07519 0.07556 Eigenvalues --- 0.07597 0.07742 0.08055 0.08275 0.08367 Eigenvalues --- 0.09005 0.09167 0.09270 0.09640 0.09718 Eigenvalues --- 0.09773 0.09883 0.10015 0.10076 0.10414 Eigenvalues --- 0.10540 0.10963 0.11243 0.11662 0.11710 Eigenvalues --- 0.11875 0.12241 0.12852 0.13042 0.13305 Eigenvalues --- 0.13399 0.13585 0.13664 0.13738 0.13923 Eigenvalues --- 0.14191 0.14315 0.14510 0.14638 0.15298 Eigenvalues --- 0.15408 0.15518 0.15693 0.15789 0.15806 Eigenvalues --- 0.15883 0.15914 0.15932 0.15951 0.15967 Eigenvalues --- 0.15980 0.15991 0.15993 0.15994 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16005 0.16006 0.16013 0.16019 Eigenvalues --- 0.16021 0.16025 0.16031 0.16038 0.16062 Eigenvalues --- 0.16077 0.16096 0.16127 0.16143 0.16199 Eigenvalues --- 0.16285 0.16319 0.16375 0.16487 0.16534 Eigenvalues --- 0.16858 0.16979 0.17226 0.17678 0.17884 Eigenvalues --- 0.18018 0.18470 0.18509 0.18860 0.18979 Eigenvalues --- 0.19116 0.19396 0.19456 0.19634 0.20041 Eigenvalues --- 0.20211 0.20527 0.20805 0.21160 0.21361 Eigenvalues --- 0.21709 0.22086 0.22437 0.22594 0.22760 Eigenvalues --- 0.22893 0.23008 0.23085 0.23125 0.23284 Eigenvalues --- 0.23511 0.23567 0.23600 0.23688 0.23730 Eigenvalues --- 0.23792 0.23957 0.24032 0.24218 0.24260 Eigenvalues --- 0.24368 0.24382 0.24463 0.24667 0.24737 Eigenvalues --- 0.24768 0.24843 0.24881 0.24908 0.24927 Eigenvalues --- 0.24937 0.24981 0.24987 0.24989 0.25012 Eigenvalues --- 0.25045 0.25071 0.25093 0.25231 0.25342 Eigenvalues --- 0.25522 0.25781 0.25912 0.26213 0.26581 Eigenvalues --- 0.26774 0.27254 0.27463 0.27515 0.27781 Eigenvalues --- 0.27935 0.28131 0.28321 0.28466 0.28513 Eigenvalues --- 0.28665 0.28718 0.28764 0.29012 0.29707 Eigenvalues --- 0.29887 0.30480 0.30577 0.30765 0.31033 Eigenvalues --- 0.31381 0.31687 0.31815 0.31876 0.32048 Eigenvalues --- 0.32416 0.32443 0.32482 0.32520 0.32741 Eigenvalues --- 0.32846 0.33401 0.33717 0.33754 0.33856 Eigenvalues --- 0.33869 0.33893 0.33906 0.33931 0.33952 Eigenvalues --- 0.33963 0.33977 0.33980 0.34007 0.34013 Eigenvalues --- 0.34050 0.34083 0.34117 0.34151 0.34168 Eigenvalues --- 0.34178 0.34188 0.34214 0.34225 0.34238 Eigenvalues --- 0.34259 0.34272 0.34289 0.34333 0.34337 Eigenvalues --- 0.34342 0.34351 0.34363 0.34373 0.34380 Eigenvalues --- 0.34398 0.34403 0.34418 0.34427 0.34435 Eigenvalues --- 0.34442 0.34451 0.34455 0.34461 0.34486 Eigenvalues --- 0.34509 0.34529 0.34563 0.34571 0.34597 Eigenvalues --- 0.34604 0.34675 0.34702 0.34705 0.34733 Eigenvalues --- 0.34753 0.34842 0.34966 0.35007 0.35227 Eigenvalues --- 0.35354 0.35553 0.35587 0.35638 0.35695 Eigenvalues --- 0.36136 0.36296 0.36344 0.36555 0.36987 Eigenvalues --- 0.37485 0.37569 0.38172 0.38686 0.39101 Eigenvalues --- 0.39459 0.39632 0.40889 0.41236 0.41761 Eigenvalues --- 0.41962 0.42217 0.43073 0.43904 0.44193 Eigenvalues --- 0.44703 0.45077 0.45208 0.45374 0.45448 Eigenvalues --- 0.45734 0.45942 0.45959 0.46012 0.46105 Eigenvalues --- 0.46257 0.46577 0.47371 0.47848 0.48437 Eigenvalues --- 0.48541 0.48798 0.48960 0.49051 0.49396 Eigenvalues --- 0.49940 0.50676 0.51306 0.51388 0.52133 Eigenvalues --- 0.52625 0.52677 0.53026 0.53139 0.54335 Eigenvalues --- 0.55448 0.58550 0.59656 0.65863 0.72922 Eigenvalues --- 0.75667 0.77730 0.79265 0.82698 0.84762 Eigenvalues --- 0.87522 0.88532 0.89892 0.91072 0.91312 Eigenvalues --- 0.92023 0.92440 0.93188 1.49002 3.08178 Eigenvalues --- 5.07961 15.30176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.23006898D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -2.60D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4340354973D-02 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 1.39D-05 Info= 0 Equed=N FErr= 4.52D-12 BErr= 8.78D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.23971 0.42840 -0.64995 -0.29960 0.01599 RFO-DIIS coefs: 0.26484 0.03083 -0.01695 -0.01325 Iteration 1 RMS(Cart)= 0.00753990 RMS(Int)= 0.00003589 Iteration 2 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95369 0.00055 0.00039 0.00060 0.00098 1.95467 R2 2.74704 -0.00008 -0.00160 0.00043 -0.00118 2.74586 R3 2.58643 -0.00028 -0.00070 0.00009 -0.00061 2.58582 R4 2.06234 0.00004 0.00005 -0.00003 0.00002 2.06236 R5 2.92407 -0.00100 0.00042 0.00003 0.00045 2.92452 R6 2.93076 -0.00020 0.00011 0.00005 0.00016 2.93092 R7 2.07052 0.00005 0.00017 -0.00006 0.00011 2.07063 R8 2.07212 -0.00005 0.00010 -0.00016 -0.00006 2.07205 R9 2.89161 0.00008 0.00029 0.00016 0.00044 2.89206 R10 2.06356 -0.00001 0.00001 0.00002 0.00004 2.06359 R11 2.05896 -0.00006 0.00014 -0.00010 0.00004 2.05899 R12 3.48513 0.00096 -0.00063 0.00042 -0.00021 3.48492 R13 3.45030 0.00002 -0.00013 0.00011 -0.00002 3.45028 R14 4.81091 -0.00024 0.00100 -0.00002 0.00099 4.81189 R15 2.06564 0.00001 0.00003 -0.00001 0.00003 2.06567 R16 2.06392 0.00002 -0.00001 0.00002 0.00001 2.06393 R17 2.06584 0.00001 0.00002 0.00000 0.00002 2.06586 R18 2.32791 -0.00037 -0.00050 -0.00008 -0.00059 2.32732 R19 2.57283 0.00052 0.00118 0.00009 0.00127 2.57410 R20 1.91955 -0.00000 0.00014 0.00003 0.00016 1.91971 R21 2.76339 -0.00005 0.00016 0.00003 0.00019 2.76358 R22 2.59852 -0.00001 0.00025 -0.00014 0.00011 2.59863 R23 2.06892 -0.00000 0.00002 0.00002 0.00004 2.06896 R24 2.91720 0.00008 -0.00013 0.00014 0.00000 2.91721 R25 2.90656 0.00013 -0.00017 -0.00002 -0.00019 2.90637 R26 2.06930 0.00001 -0.00000 0.00001 0.00000 2.06930 R27 2.06741 -0.00002 -0.00003 -0.00001 -0.00004 2.06737 R28 3.46144 0.00024 -0.00011 0.00014 0.00003 3.46147 R29 3.59486 -0.00011 0.00068 -0.00026 0.00042 3.59528 R30 2.33224 0.00000 -0.00016 -0.00003 -0.00019 2.33206 R31 2.54794 0.00001 0.00003 0.00006 0.00009 2.54802 R32 1.91264 0.00009 -0.00014 0.00023 0.00009 1.91273 R33 2.74554 0.00000 0.00022 -0.00008 0.00014 2.74568 R34 2.58494 -0.00013 -0.00001 0.00007 0.00006 2.58501 R35 2.07060 0.00003 0.00008 0.00001 0.00009 2.07069 R36 2.90800 0.00003 0.00022 0.00003 0.00024 2.90825 R37 2.91142 -0.00013 0.00031 -0.00033 -0.00002 2.91141 R38 2.06751 -0.00001 -0.00002 -0.00001 -0.00003 2.06748 R39 2.06601 -0.00000 0.00004 -0.00002 0.00002 2.06603 R40 3.48062 -0.00006 -0.00034 0.00024 -0.00010 3.48053 R41 3.57653 -0.00007 0.00056 0.00017 0.00073 3.57727 R42 2.33634 0.00003 0.00002 0.00000 0.00002 2.33636 R43 2.56196 -0.00001 -0.00017 0.00006 -0.00012 2.56184 R44 1.93201 0.00004 -0.00005 -0.00001 -0.00006 1.93194 R45 2.75790 -0.00005 -0.00001 -0.00001 -0.00002 2.75788 R46 2.06785 0.00001 0.00002 0.00003 0.00005 2.06790 R47 2.91261 -0.00008 0.00011 0.00001 0.00012 2.91273 R48 2.92027 0.00002 0.00017 -0.00003 0.00014 2.92040 R49 2.06225 -0.00001 -0.00008 -0.00003 -0.00011 2.06214 R50 2.07581 -0.00001 -0.00004 -0.00002 -0.00005 2.07575 R51 2.82752 0.00000 0.00004 -0.00003 0.00001 2.82753 R52 2.62398 0.00007 -0.00013 -0.00002 -0.00014 2.62384 R53 2.59447 -0.00011 0.00006 0.00003 0.00009 2.59456 R54 1.90669 -0.00001 0.00001 -0.00001 0.00001 1.90670 R55 2.57167 0.00013 -0.00003 0.00002 -0.00001 2.57166 R56 2.03999 0.00000 -0.00002 0.00001 -0.00001 2.03998 R57 2.49412 0.00000 0.00008 -0.00001 0.00007 2.49420 R58 2.60665 -0.00010 -0.00009 -0.00000 -0.00010 2.60655 R59 3.84675 -0.00005 0.00027 -0.00023 0.00003 3.84679 R60 2.03872 0.00002 0.00001 0.00002 0.00002 2.03874 R61 2.33203 0.00008 0.00001 -0.00001 0.00000 2.33203 R62 2.56880 -0.00005 -0.00025 0.00004 -0.00021 2.56859 R63 3.82923 -0.00047 0.00004 0.00004 0.00008 3.82931 R64 3.85866 -0.00033 -0.00031 -0.00016 -0.00047 3.85819 R65 3.84262 0.00010 0.00070 0.00014 0.00084 3.84346 R66 3.80995 0.00028 -0.00002 -0.00012 -0.00014 3.80982 R67 2.63858 -0.00036 -0.00010 -0.00004 -0.00013 2.63844 R68 2.63336 -0.00068 0.00030 -0.00015 0.00016 2.63351 R69 2.06078 -0.00001 -0.00005 0.00007 0.00002 2.06080 R70 2.62111 0.00031 0.00002 -0.00005 -0.00003 2.62108 R71 2.64514 0.00051 -0.00002 0.00011 0.00010 2.64524 R72 2.05003 -0.00006 -0.00001 -0.00004 -0.00005 2.04998 R73 2.64169 -0.00022 -0.00020 -0.00011 -0.00030 2.64138 R74 2.63595 0.00003 0.00005 0.00027 0.00031 2.63627 R75 2.05070 0.00003 0.00012 -0.00007 0.00005 2.05074 R76 2.64339 -0.00011 0.00027 -0.00002 0.00026 2.64365 R77 2.62429 -0.00009 -0.00034 -0.00005 -0.00039 2.62390 R78 2.05002 0.00002 -0.00002 0.00005 0.00003 2.05005 R79 2.58918 -0.00002 0.00010 -0.00006 0.00003 2.58921 R80 2.59929 -0.00026 -0.00010 -0.00001 -0.00011 2.59918 R81 2.76852 -0.00116 0.00066 -0.00021 0.00045 2.76897 R82 2.58637 0.00046 -0.00036 0.00009 -0.00027 2.58610 R83 2.84512 0.00012 -0.00030 0.00025 -0.00006 2.84506 R84 2.76081 0.00067 0.00024 0.00017 0.00041 2.76122 R85 2.83835 -0.00004 -0.00039 0.00019 -0.00019 2.83816 R86 2.07216 0.00000 -0.00035 0.00009 -0.00025 2.07190 R87 2.07204 0.00007 0.00007 -0.00004 0.00003 2.07208 R88 2.08077 -0.00004 -0.00002 0.00005 0.00003 2.08080 R89 2.92431 0.00056 0.00009 0.00013 0.00022 2.92453 R90 2.06912 -0.00000 0.00004 -0.00005 -0.00001 2.06911 R91 2.07250 -0.00000 -0.00004 0.00001 -0.00003 2.07247 R92 2.92822 -0.00054 0.00008 -0.00006 0.00002 2.92824 R93 2.07509 0.00002 -0.00009 0.00003 -0.00006 2.07503 R94 2.06714 0.00005 0.00009 -0.00001 0.00008 2.06722 R95 2.35786 -0.00002 -0.00017 0.00004 -0.00013 2.35773 R96 2.42695 0.00050 0.00038 -0.00022 0.00016 2.42711 R97 2.59059 0.00009 -0.00015 -0.00008 -0.00023 2.59035 R98 2.58937 -0.00016 0.00006 0.00010 0.00016 2.58953 R99 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1.02567 0.00007 -0.00113 0.00018 -0.00095 1.02471 D385 3.10664 0.00007 -0.00146 0.00035 -0.00111 3.10553 D386 3.10376 0.00003 -0.00208 0.00042 -0.00166 3.10210 D387 -1.09438 0.00002 -0.00159 0.00021 -0.00138 -1.09576 D388 0.98659 0.00002 -0.00192 0.00039 -0.00153 0.98506 D389 0.06286 -0.00000 0.00195 -0.00025 0.00170 0.06457 D390 -3.06745 0.00002 0.00190 -0.00004 0.00186 -3.06559 D391 3.13848 0.00007 -0.00049 -0.00010 -0.00059 3.13789 D392 0.00817 0.00010 -0.00054 0.00011 -0.00043 0.00774 D393 -0.11712 -0.00028 -0.00145 0.00017 -0.00128 -0.11839 D394 3.05676 -0.00002 -0.00188 -0.00001 -0.00189 3.05487 D395 3.09153 -0.00034 0.00105 0.00002 0.00107 3.09260 D396 -0.01777 -0.00008 0.00061 -0.00016 0.00045 -0.01732 D397 -3.12556 -0.00006 0.00022 0.00019 0.00041 -3.12515 D398 0.02331 -0.00002 0.00030 0.00012 0.00042 0.02373 D399 0.00489 -0.00008 0.00027 -0.00002 0.00025 0.00514 D400 -3.12943 -0.00004 0.00035 -0.00008 0.00027 -3.12917 D401 -0.01488 0.00003 0.00010 -0.00007 0.00003 -0.01486 D402 3.12198 0.00009 0.00129 -0.00019 0.00111 3.12308 D403 3.11903 -0.00002 0.00002 -0.00000 0.00001 3.11905 D404 -0.02729 0.00005 0.00121 -0.00012 0.00109 -0.02620 D405 -0.99211 -0.00003 0.00123 0.00038 0.00161 -0.99050 D406 1.10190 -0.00003 0.00122 0.00038 0.00160 1.10350 D407 -3.09339 -0.00003 0.00131 0.00041 0.00172 -3.09167 D408 2.15840 0.00002 0.00133 0.00030 0.00162 2.16002 D409 -2.03078 0.00003 0.00132 0.00030 0.00162 -2.02916 D410 0.05712 0.00003 0.00141 0.00033 0.00174 0.05885 D411 -3.08856 0.00030 -0.00088 -0.00003 -0.00092 -3.08947 D412 0.02103 0.00003 -0.00045 0.00015 -0.00030 0.02073 D413 0.05759 0.00024 -0.00203 0.00008 -0.00195 0.05564 D414 -3.11601 -0.00003 -0.00159 0.00026 -0.00134 -3.11734 D415 1.88215 -0.00001 0.00019 0.00249 0.00269 1.88484 D416 -2.32814 -0.00002 0.00051 0.00183 0.00234 -2.32580 D417 -0.28488 -0.00001 0.00082 0.00193 0.00275 -0.28212 D418 -1.26506 0.00007 0.00160 0.00236 0.00396 -1.26109 D419 0.80783 0.00005 0.00192 0.00170 0.00362 0.81145 D420 2.85110 0.00006 0.00223 0.00180 0.00403 2.85513 D421 1.81957 -0.00000 0.00293 0.00001 0.00294 1.82251 D422 -2.36882 0.00001 0.00308 0.00091 0.00399 -2.36483 D423 -0.33461 0.00001 0.00293 0.00066 0.00359 -0.33102 D424 -0.29948 -0.00001 0.00248 0.00065 0.00313 -0.29635 D425 1.79531 -0.00000 0.00263 0.00155 0.00419 1.79950 D426 -2.45366 0.00000 0.00249 0.00130 0.00379 -2.44987 D427 -2.31793 0.00001 0.00223 0.00068 0.00291 -2.31502 D428 -0.22314 0.00002 0.00238 0.00158 0.00396 -0.21918 D429 1.81107 0.00003 0.00224 0.00133 0.00357 1.81464 D430 -3.04388 -0.00005 -0.00453 -0.00022 -0.00475 -3.04863 D431 0.10566 0.00005 -0.00435 -0.00028 -0.00463 0.10103 D432 1.11574 -0.00008 -0.00502 -0.00105 -0.00607 1.10967 D433 -2.01791 0.00002 -0.00484 -0.00111 -0.00594 -2.02385 D434 -0.86109 -0.00005 -0.00440 -0.00100 -0.00541 -0.86650 D435 2.28845 0.00005 -0.00422 -0.00106 -0.00528 2.28317 D436 -3.02346 0.00000 -0.00272 -0.00035 -0.00307 -3.02653 D437 -0.93568 -0.00003 -0.00155 -0.00097 -0.00251 -0.93819 D438 1.14371 -0.00007 -0.00166 -0.00141 -0.00308 1.14063 D439 0.11501 0.00005 -0.00158 -0.00214 -0.00372 0.11129 D440 2.20279 0.00002 -0.00041 -0.00275 -0.00316 2.19963 D441 -2.00101 -0.00002 -0.00052 -0.00320 -0.00373 -2.00473 D442 -2.42056 0.00003 -0.01283 -0.00314 -0.01597 -2.43654 D443 -0.29083 0.00001 -0.01287 -0.00300 -0.01587 -0.30670 D444 1.81985 -0.00000 -0.01350 -0.00321 -0.01671 1.80314 D445 0.71351 -0.00004 -0.01539 -0.00151 -0.01690 0.69661 D446 2.84324 -0.00006 -0.01543 -0.00137 -0.01680 2.82645 D447 -1.32926 -0.00007 -0.01606 -0.00158 -0.01764 -1.34690 D448 -1.32907 -0.00012 -0.02276 0.00255 -0.02022 -1.34929 D449 0.76407 0.00002 -0.02161 0.00269 -0.01891 0.74516 D450 2.87228 -0.00008 -0.02272 0.00330 -0.01942 2.85286 D451 1.79076 -0.00005 -0.02455 0.00286 -0.02169 1.76908 D452 -2.39928 0.00009 -0.02339 0.00301 -0.02038 -2.41966 D453 -0.29107 -0.00001 -0.02450 0.00361 -0.02089 -0.31196 Item Value Threshold Converged? Maximum Force 0.003278 0.002500 NO RMS Force 0.000392 0.001667 YES Maximum Displacement 0.061605 0.010000 NO RMS Displacement 0.007539 0.006667 NO Predicted change in Energy=-1.884928D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 22:56:13 2025, MaxMem= 4026531840 cpu: 8.2 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.670049 -1.656222 2.798736 2 1 0 16.303973 -2.203237 2.191420 3 6 0 14.911457 -0.612483 2.130534 4 1 0 14.412373 -0.013338 2.894075 5 6 0 15.813145 0.246614 1.211873 6 1 0 16.153344 -0.405344 0.399567 7 1 0 15.192360 1.024547 0.751740 8 6 0 17.097073 0.820623 1.815363 9 1 0 17.520817 0.116699 2.534675 10 1 0 17.827270 0.957351 1.018316 11 16 0 17.033564 2.421454 2.728689 12 6 0 16.200152 3.485392 1.501073 13 1 0 15.149181 3.203286 1.397385 14 1 0 16.266999 4.508463 1.877541 15 1 0 16.706015 3.430301 0.533518 16 6 0 13.801048 -1.175874 1.205813 17 8 0 12.694972 -0.642110 1.113886 18 7 0 21.486296 10.766660 0.019844 19 1 0 21.265852 10.697453 -0.969399 20 6 0 21.212125 9.542950 0.772207 21 1 0 20.224141 9.590519 1.241582 22 6 0 21.287035 8.330781 -0.180736 23 1 0 22.295383 8.258082 -0.601486 24 1 0 21.090199 7.410610 0.377286 25 16 0 20.119575 8.391707 -1.590900 26 6 0 22.204573 9.302462 1.922253 27 8 0 21.814731 8.719160 2.937493 28 7 0 21.345606 9.376785 6.172624 29 1 0 20.376903 9.355880 5.879925 30 6 0 21.796980 8.313206 7.053602 31 1 0 22.044303 8.724052 8.038859 32 6 0 20.721251 7.220693 7.186551 33 1 0 20.544288 6.745539 6.217072 34 1 0 21.084958 6.460049 7.882565 35 16 0 19.115550 7.910293 7.768323 36 6 0 23.105307 7.664904 6.562086 37 8 0 23.957067 7.276936 7.369891 38 7 0 23.220803 7.499508 5.221512 39 1 0 22.583871 7.982091 4.583853 40 6 0 24.445178 6.952408 4.645787 41 1 0 24.824266 6.217029 5.362007 42 6 0 24.202864 6.289786 3.275393 43 1 0 23.881446 7.055648 2.567616 44 1 0 25.173561 5.931152 2.907015 45 6 0 23.199043 5.180222 3.271159 46 7 0 23.509789 3.856007 3.550007 47 1 0 24.421360 3.489105 3.779058 48 6 0 22.373270 3.116348 3.435233 49 1 0 22.324843 2.049016 3.589509 50 7 0 21.354330 3.888407 3.106984 51 6 0 21.852619 5.170340 3.002593 52 1 0 21.213059 6.003482 2.756080 53 6 0 25.459393 8.114201 4.546301 54 8 0 25.645490 8.763917 3.513764 55 26 0 19.440017 3.244527 2.852783 56 6 0 20.384203 0.027260 3.590384 57 6 0 20.016994 2.635311 -0.456415 58 6 0 18.507816 6.466804 2.101699 59 6 0 18.885769 3.840840 6.154833 60 7 0 20.086105 1.651757 1.779522 61 6 0 20.321302 0.383603 2.241887 62 6 0 20.506463 -0.558198 1.134744 63 6 0 20.452537 0.191851 -0.008638 64 6 0 20.191875 1.567050 0.410789 65 6 0 20.566781 -0.298494 -1.423623 66 6 0 20.569208 -2.055599 1.277967 67 6 0 19.178898 -2.683994 1.537201 68 6 0 18.222818 -2.766425 0.320547 69 8 0 18.696621 -2.839811 -0.831308 70 8 0 16.976790 -2.801286 0.630082 71 7 0 19.296428 4.356390 1.146459 72 6 0 19.613463 3.932230 -0.117878 73 6 0 19.435793 4.998476 -1.077661 74 6 0 18.991135 6.093275 -0.363396 75 6 0 18.916942 5.667973 1.030150 76 6 0 19.703756 4.874695 -2.550969 77 6 0 18.631648 7.457396 -0.860970 78 6 0 17.538707 7.488086 -1.938503 79 7 0 18.764053 4.836438 3.923078 80 6 0 18.443046 6.082564 3.441226 81 6 0 18.063948 6.967522 4.523789 82 6 0 18.155063 6.222668 5.680075 83 6 0 18.608399 4.895246 5.278262 84 6 0 17.694803 8.413702 4.351462 85 6 0 17.895784 6.626665 7.099035 86 6 0 16.490854 7.185940 7.367892 87 7 0 19.606540 2.150155 4.537760 88 6 0 19.362819 2.582130 5.814202 89 6 0 19.688141 1.540189 6.781634 90 6 0 20.142213 0.464600 6.068822 91 6 0 20.066814 0.864066 4.658619 92 6 0 19.523772 1.678770 8.266185 93 6 0 20.629255 -0.861607 6.580994 94 6 0 19.678138 -2.061596 6.337968 95 6 0 20.121181 -3.032144 5.180861 96 8 0 19.298535 -3.938582 4.918935 97 8 0 21.247573 -2.807330 4.648675 98 1 0 20.079155 2.539566 8.665620 99 1 0 18.470427 1.819594 8.546648 100 1 0 19.880940 0.784671 8.785727 101 1 0 18.381998 8.915056 3.657757 102 1 0 16.680393 8.539924 3.945195 103 1 0 17.738385 8.953426 5.301853 104 1 0 20.584989 4.251558 -2.741643 105 1 0 18.863551 4.406545 -3.084163 106 1 0 19.890287 5.850753 -3.007741 107 1 0 20.102277 -1.288583 -1.501498 108 1 0 20.056064 0.368855 -2.127977 109 1 0 21.616338 -0.371060 -1.748608 110 1 0 19.608817 -2.670043 7.250475 111 1 0 18.656174 -1.724303 6.129885 112 1 0 16.289365 8.087929 6.783793 113 1 0 15.748211 6.429669 7.091057 114 1 0 16.359838 7.425879 8.430022 115 1 0 17.835412 6.936459 -2.834716 116 1 0 16.634467 7.015728 -1.539685 117 1 0 17.294834 8.517322 -2.228623 118 1 0 19.328950 -3.702131 1.920103 119 1 0 18.680855 -2.157972 2.356914 120 1 0 21.568152 -1.134696 6.081513 121 1 0 20.843821 -0.754629 7.652801 122 1 0 20.980537 -2.496183 0.363877 123 1 0 21.214528 -2.333966 2.119892 124 1 0 18.727566 4.014875 7.213872 125 1 0 18.214642 7.488502 1.882939 126 1 0 20.172288 2.432997 -1.510809 127 1 0 20.697121 -0.988266 3.835426 128 1 0 18.028165 5.758589 7.746974 129 1 0 18.295318 8.077974 -0.027320 130 6 0 15.256744 -2.185223 3.991104 131 8 0 14.369683 -1.679872 4.682748 132 6 0 15.981255 -3.461448 4.398016 133 1 0 15.497717 -3.858934 5.293822 134 1 0 15.923104 -4.203207 3.592289 135 1 0 17.051227 -3.316734 4.604613 136 7 0 14.171477 -2.257416 0.465198 137 1 0 15.152118 -2.564494 0.387206 138 1 0 13.516800 -2.547233 -0.247974 139 6 0 21.302638 11.999045 0.601646 140 8 0 21.178001 12.148627 1.809867 141 6 0 21.276079 13.175672 -0.365047 142 1 0 21.823780 14.010290 0.079738 143 1 0 21.702879 12.939238 -1.344845 144 1 0 20.237645 13.497788 -0.505815 145 7 0 23.486761 9.649545 1.690757 146 1 0 24.222328 9.418931 2.363601 147 1 0 23.717447 10.179575 0.863446 148 6 0 22.083321 10.517289 6.010610 149 8 0 23.220969 10.616694 6.466687 150 6 0 21.410445 11.618311 5.210807 151 1 0 21.446184 11.399784 4.138197 152 1 0 20.356812 11.736130 5.489835 153 1 0 21.941049 12.554876 5.392881 154 7 0 26.107212 8.370770 5.713365 155 1 0 25.676012 8.003695 6.563036 156 1 0 26.548688 9.280346 5.778424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336743 0.0148863 0.0133310 Leave Link 202 at Tue Apr 1 22:56:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18749.9149960121 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 22:56:13 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75086 LenP2D= 218309. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1309 1316 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 22:56:16 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 22:56:16 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.001251 -0.001294 -0.003460 Rot= 1.000000 0.000037 0.000054 -0.000006 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98302460755 Leave Link 401 at Tue Apr 1 22:56:27 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88490544695 DIIS: error= 6.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88490544695 IErMin= 1 ErrMin= 6.28D-04 ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.801 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=2.18D-03 OVMax= 2.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 E= -5072.88540239799 Delta-E= -0.000496951041 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88540239799 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 2.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-01 0.107D+01 Coeff: -0.723D-01 0.107D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.43D-04 DE=-4.97D-04 OVMax= 6.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.08D+00 E= -5072.88540389515 Delta-E= -0.000001497159 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88540389515 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-06 BMatP= 3.81D-06 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: -0.516D-01 0.663D+00 0.388D+00 Coeff-En: 0.000D+00 0.386D+00 0.614D+00 Coeff: -0.247D-01 0.519D+00 0.506D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=3.99D-04 DE=-1.50D-06 OVMax= 1.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.09D+00 2.44D-01 E= -5072.88540580556 Delta-E= -0.000001910408 Rises=F Damp=F DIIS: error= 9.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88540580556 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01 0.290D+00 0.393D+00 0.342D+00 Coeff: -0.243D-01 0.290D+00 0.393D+00 0.342D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.64D-04 DE=-1.91D-06 OVMax= 7.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.24D-07 CP: 1.00D+00 1.09D+00 5.33D-01 4.11D-01 E= -5072.88540852879 Delta-E= -0.000002723231 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88540852879 IErMin= 5 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-07 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.122D+00 0.286D+00 0.326D+00 0.278D+00 Coeff: -0.111D-01 0.122D+00 0.286D+00 0.326D+00 0.278D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=1.52D-04 DE=-2.72D-06 OVMax= 2.33D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 1.00D+00 1.09D+00 5.38D-01 4.86D-01 4.45D-01 E= -5072.88540906115 Delta-E= -0.000000532364 Rises=F Damp=F DIIS: error= 7.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88540906115 IErMin= 6 ErrMin= 7.28D-06 ErrMax= 7.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 8.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.373D-01 0.147D+00 0.189D+00 0.221D+00 0.410D+00 Coeff: -0.387D-02 0.373D-01 0.147D+00 0.189D+00 0.221D+00 0.410D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=3.95D-05 DE=-5.32D-07 OVMax= 1.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.09D+00 5.37D-01 5.37D-01 4.33D-01 CP: 4.79D-01 E= -5072.88540910045 Delta-E= -0.000000039297 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88540910045 IErMin= 7 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 6.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-03-0.148D-02 0.481D-01 0.733D-01 0.113D+00 0.337D+00 Coeff-Com: 0.430D+00 Coeff: -0.327D-03-0.148D-02 0.481D-01 0.733D-01 0.113D+00 0.337D+00 Coeff: 0.430D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=2.04D-05 DE=-3.93D-08 OVMax= 8.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.65D-08 CP: 1.00D+00 1.09D+00 5.48D-01 5.26D-01 4.83D-01 CP: 6.27D-01 5.18D-01 E= -5072.88540911908 Delta-E= -0.000000018637 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88540911908 IErMin= 8 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.930D-02 0.305D-02 0.120D-01 0.328D-01 0.152D+00 Coeff-Com: 0.303D+00 0.506D+00 Coeff: 0.589D-03-0.930D-02 0.305D-02 0.120D-01 0.328D-01 0.152D+00 Coeff: 0.303D+00 0.506D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=1.53D-05 DE=-1.86D-08 OVMax= 3.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.10D-08 CP: 1.00D+00 1.09D+00 5.47D-01 5.33D-01 4.86D-01 CP: 6.51D-01 7.11D-01 9.29D-01 E= -5072.88540912300 Delta-E= -0.000000003914 Rises=F Damp=F DIIS: error= 8.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88540912300 IErMin= 9 ErrMin= 8.29D-07 ErrMax= 8.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.492D-02-0.699D-02-0.662D-02-0.307D-02 0.225D-01 Coeff-Com: 0.876D-01 0.284D+00 0.627D+00 Coeff: 0.386D-03-0.492D-02-0.699D-02-0.662D-02-0.307D-02 0.225D-01 Coeff: 0.876D-01 0.284D+00 0.627D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=1.46D-05 DE=-3.91D-09 OVMax= 2.80D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.09D+00 5.47D-01 5.35D-01 4.93D-01 CP: 6.80D-01 7.76D-01 1.21D+00 1.11D+00 E= -5072.88540912467 Delta-E= -0.000000001666 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88540912467 IErMin=10 ErrMin= 6.17D-07 ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 3.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-04 0.173D-02-0.720D-02-0.122D-01-0.221D-01-0.725D-01 Coeff-Com: -0.112D+00-0.777D-01 0.487D+00 0.815D+00 Coeff: -0.454D-04 0.173D-02-0.720D-02-0.122D-01-0.221D-01-0.725D-01 Coeff: -0.112D+00-0.777D-01 0.487D+00 0.815D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=1.96D-05 DE=-1.67D-09 OVMax= 3.80D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.09D+00 5.48D-01 5.37D-01 5.00D-01 CP: 7.13D-01 8.74D-01 1.52D+00 1.72D+00 1.02D+00 E= -5072.88540912437 Delta-E= 0.000000000298 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -5072.88540912467 IErMin=11 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.386D-02-0.297D-02-0.753D-02-0.176D-01-0.736D-01 Coeff-Com: -0.138D+00-0.201D+00 0.136D+00 0.705D+00 0.597D+00 Coeff: -0.219D-03 0.386D-02-0.297D-02-0.753D-02-0.176D-01-0.736D-01 Coeff: -0.138D+00-0.201D+00 0.136D+00 0.705D+00 0.597D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=1.33D-05 DE= 2.98D-10 OVMax= 2.58D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 5.49D-01 5.39D-01 5.04D-01 CP: 7.29D-01 9.38D-01 1.75D+00 2.04D+00 1.62D+00 CP: 6.55D-01 E= -5072.88540912517 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88540912517 IErMin=12 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.256D-02-0.268D-03-0.237D-02-0.720D-02-0.362D-01 Coeff-Com: -0.747D-01-0.137D+00-0.411D-01 0.305D+00 0.480D+00 0.511D+00 Coeff: -0.162D-03 0.256D-02-0.268D-03-0.237D-02-0.720D-02-0.362D-01 Coeff: -0.747D-01-0.137D+00-0.411D-01 0.305D+00 0.480D+00 0.511D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=5.58D-06 DE=-8.00D-10 OVMax= 1.07D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 1.09D+00 5.49D-01 5.39D-01 5.06D-01 CP: 7.37D-01 9.62D-01 1.84D+00 2.22D+00 1.70D+00 CP: 1.03D+00 7.36D-01 E= -5072.88540912490 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 8.78D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88540912517 IErMin=13 ErrMin= 8.78D-08 ErrMax= 8.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-12 BMatP= 3.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-04 0.510D-03 0.710D-03 0.759D-03 0.739D-03-0.111D-02 Coeff-Com: -0.703D-02-0.307D-01-0.727D-01-0.202D-01 0.142D+00 0.363D+00 Coeff-Com: 0.624D+00 Coeff: -0.405D-04 0.510D-03 0.710D-03 0.759D-03 0.739D-03-0.111D-02 Coeff: -0.703D-02-0.307D-01-0.727D-01-0.202D-01 0.142D+00 0.363D+00 Coeff: 0.624D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=2.48D-06 DE= 2.69D-10 OVMax= 4.68D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.60D-09 CP: 1.00D+00 1.09D+00 5.49D-01 5.40D-01 5.06D-01 CP: 7.40D-01 9.74D-01 1.88D+00 2.29D+00 1.81D+00 CP: 1.08D+00 9.78D-01 8.14D-01 E= -5072.88540912464 Delta-E= 0.000000000262 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -5072.88540912517 IErMin=14 ErrMin= 2.60D-08 ErrMax= 2.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 7.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-05-0.199D-03 0.468D-03 0.927D-03 0.188D-02 0.667D-02 Coeff-Com: 0.107D-01 0.805D-02-0.363D-01-0.742D-01-0.101D-01 0.121D+00 Coeff-Com: 0.397D+00 0.574D+00 Coeff: 0.677D-05-0.199D-03 0.468D-03 0.927D-03 0.188D-02 0.667D-02 Coeff: 0.107D-01 0.805D-02-0.363D-01-0.742D-01-0.101D-01 0.121D+00 Coeff: 0.397D+00 0.574D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=9.45D-07 DE= 2.62D-10 OVMax= 1.10D-06 SCF Done: E(RB3LYP) = -5072.88540912 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0158 KE= 4.994052417587D+03 PE=-4.948317365862D+04 EE= 2.066632083590D+04 Leave Link 502 at Tue Apr 1 23:01:53 2025, MaxMem= 4026531840 cpu: 5851.5 elap: 325.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:01:53 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75086 LenP2D= 218309. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:01:53 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:01:54 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 23:03:12 2025, MaxMem= 4026531840 cpu: 1413.6 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89477401D+01 1.01885653D+00-1.31701116D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001055774 0.000194227 -0.000102105 2 1 -0.000166878 -0.000226686 -0.000519275 3 6 -0.000859485 -0.000588421 -0.001263093 4 1 -0.000007258 0.000074510 -0.000016490 5 6 0.000156356 -0.000090906 0.001061504 6 1 0.000032526 -0.000095159 0.000051824 7 1 0.000079639 0.000021697 0.000024816 8 6 -0.000417410 0.000103897 -0.000574325 9 1 0.000005480 -0.000004217 -0.000019924 10 1 -0.000087398 0.000039653 -0.000035469 11 16 0.000300566 0.000552753 -0.000333044 12 6 -0.000049885 0.000141798 0.000129269 13 1 -0.000004185 -0.000024238 0.000003968 14 1 0.000002092 0.000008573 -0.000009116 15 1 0.000002669 -0.000007884 -0.000003772 16 6 -0.000023427 0.000385364 0.000090930 17 8 0.000022917 -0.000115475 0.000030087 18 7 -0.000100914 -0.000054213 0.000010067 19 1 0.000102058 0.000033992 0.000022596 20 6 -0.000045475 0.000101200 0.000019304 21 1 0.000025598 0.000035553 0.000012650 22 6 0.000059602 -0.000021566 -0.000027474 23 1 -0.000000209 0.000002968 -0.000024883 24 1 0.000018382 -0.000005778 0.000002209 25 16 -0.000223680 -0.000124689 0.000065908 26 6 0.000101771 -0.000176165 -0.000074002 27 8 -0.000020847 0.000003632 0.000101793 28 7 0.000188002 -0.000008119 0.000010532 29 1 -0.000076282 0.000001600 0.000028379 30 6 0.000032772 0.000145405 -0.000017389 31 1 0.000019592 -0.000000502 0.000009506 32 6 0.000054209 -0.000089915 0.000004185 33 1 -0.000022822 0.000016899 -0.000004214 34 1 -0.000015032 0.000021763 0.000006191 35 16 -0.000073964 -0.000013921 0.000036865 36 6 -0.000225254 -0.000192790 -0.000039762 37 8 0.000058701 0.000088104 0.000061444 38 7 -0.000036256 0.000009853 -0.000087362 39 1 0.000007323 0.000073909 -0.000009613 40 6 0.000028677 0.000044771 0.000037256 41 1 -0.000011340 -0.000017074 -0.000005811 42 6 0.000005218 -0.000004220 -0.000000180 43 1 0.000005162 0.000005029 -0.000006979 44 1 0.000007276 -0.000009754 0.000043057 45 6 -0.000038563 0.000060310 -0.000072397 46 7 0.000054272 -0.000062369 -0.000032888 47 1 -0.000002162 0.000019672 0.000012570 48 6 -0.000041563 0.000004939 0.000014721 49 1 -0.000011219 -0.000007012 -0.000016174 50 7 -0.000039481 0.000060465 0.000027835 51 6 0.000000168 -0.000018040 0.000075927 52 1 -0.000001875 0.000012228 -0.000022628 53 6 -0.000049914 0.000000068 -0.000024318 54 8 -0.000042957 0.000035766 -0.000070632 55 26 0.000129320 -0.000372688 0.000347926 56 6 -0.000036702 0.000013395 0.000043349 57 6 -0.000038123 -0.000074444 -0.000096223 58 6 -0.000013775 0.000009693 -0.000178894 59 6 0.000021196 0.000033756 -0.000009587 60 7 -0.000274063 0.000009617 -0.000083940 61 6 0.000024157 -0.000086872 0.000039928 62 6 0.000057250 0.000052640 -0.000170431 63 6 -0.000146141 0.000045268 0.000085285 64 6 0.000223362 0.000085485 -0.000016998 65 6 0.000171739 -0.000047577 0.000009774 66 6 -0.000104514 0.000269707 -0.000021551 67 6 0.000116154 -0.000764697 0.000222927 68 6 -0.000146470 0.000585166 0.000008785 69 8 0.000043108 -0.000099291 -0.000031354 70 8 -0.000245186 0.000142141 0.000925883 71 7 0.000021612 -0.000059118 0.000015750 72 6 -0.000017418 0.000001732 0.000160728 73 6 0.000077663 -0.000057987 -0.000018578 74 6 -0.000088342 -0.000045695 0.000090668 75 6 -0.000053145 0.000221115 -0.000044736 76 6 -0.000001933 -0.000027167 -0.000007466 77 6 0.000242634 0.000127064 -0.000050246 78 6 -0.000057566 0.000000177 -0.000039056 79 7 -0.000004894 -0.000106501 0.000077110 80 6 -0.000008684 -0.000036926 0.000027626 81 6 -0.000069727 -0.000088597 0.000096282 82 6 0.000108642 0.000023977 -0.000036556 83 6 -0.000043696 0.000010626 0.000035398 84 6 -0.000142973 0.000058951 0.000085182 85 6 0.000060802 0.000044900 0.000040109 86 6 -0.000025918 -0.000048683 0.000008632 87 7 0.000328816 0.000163847 0.000121080 88 6 -0.000062268 -0.000060194 -0.000095133 89 6 0.000042849 0.000016422 -0.000050198 90 6 -0.000043970 -0.000029191 0.000115652 91 6 -0.000057479 -0.000050291 -0.000094779 92 6 -0.000002204 -0.000015361 -0.000010321 93 6 -0.000064941 0.000039452 -0.000082618 94 6 0.000099581 -0.000057825 0.000108390 95 6 -0.000070507 0.000106682 0.000087166 96 8 -0.000012384 -0.000140020 -0.000073237 97 8 0.000018667 0.000012233 0.000009482 98 1 0.000003977 0.000006646 0.000018074 99 1 -0.000002547 0.000005533 0.000000109 100 1 0.000002428 -0.000008320 -0.000000421 101 1 0.000117946 0.000033258 -0.000039408 102 1 0.000071053 -0.000034036 -0.000094680 103 1 -0.000019973 -0.000020820 -0.000032250 104 1 -0.000045456 -0.000020140 -0.000001513 105 1 -0.000022627 0.000044605 -0.000019653 106 1 0.000017718 0.000025493 0.000002540 107 1 -0.000081935 -0.000056368 0.000023620 108 1 -0.000045472 -0.000013753 -0.000056532 109 1 -0.000024038 0.000067690 0.000006306 110 1 -0.000004060 0.000021416 -0.000039660 111 1 -0.000013727 -0.000002693 -0.000042026 112 1 0.000007395 0.000017025 -0.000042127 113 1 0.000014535 0.000007527 -0.000014530 114 1 -0.000011330 0.000008577 0.000006587 115 1 0.000020170 -0.000006315 -0.000002434 116 1 0.000003189 0.000004117 0.000000372 117 1 0.000000881 0.000009390 0.000000477 118 1 0.000024822 -0.000013032 0.000033108 119 1 -0.000024288 -0.000061395 0.000049456 120 1 0.000014775 -0.000008966 -0.000012707 121 1 -0.000006295 -0.000026779 0.000009038 122 1 -0.000040605 0.000007633 -0.000023806 123 1 -0.000007719 -0.000001145 -0.000000911 124 1 0.000003799 -0.000005700 0.000012575 125 1 0.000009939 0.000024099 0.000038441 126 1 0.000003875 0.000009838 0.000031872 127 1 0.000028975 0.000030489 -0.000025324 128 1 0.000041768 0.000004366 0.000006336 129 1 -0.000035146 -0.000016610 0.000026926 130 6 0.000013986 -0.000088804 0.000096306 131 8 -0.000059716 -0.000072629 -0.000100022 132 6 0.000357670 0.000485956 0.000207949 133 1 -0.000017329 -0.000075919 0.000010159 134 1 -0.000097008 -0.000093032 -0.000176278 135 1 -0.000041403 -0.000080703 0.000014473 136 7 0.000136525 -0.000254521 0.000057680 137 1 -0.000072127 0.000038843 -0.000069667 138 1 0.000038230 0.000041831 0.000013550 139 6 0.000000638 -0.000004280 0.000033689 140 8 0.000072203 -0.000032081 0.000017386 141 6 -0.000064307 0.000060536 0.000018155 142 1 0.000004643 -0.000013338 0.000007797 143 1 0.000022361 -0.000023237 0.000001172 144 1 0.000007459 -0.000018094 -0.000045952 145 7 0.000052122 -0.000016023 0.000053940 146 1 -0.000027680 0.000021449 0.000025759 147 1 -0.000007504 0.000029388 0.000005571 148 6 0.000072019 -0.000293053 -0.000175232 149 8 -0.000048481 0.000088735 0.000088839 150 6 -0.000226063 -0.000009332 -0.000076333 151 1 0.000118972 0.000034327 0.000014195 152 1 0.000038046 0.000042378 0.000044118 153 1 -0.000008081 0.000047053 -0.000016535 154 7 0.000030069 0.000004089 -0.000021477 155 1 -0.000008143 -0.000005823 0.000014916 156 1 0.000025274 0.000008248 0.000004699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263093 RMS 0.000154776 Leave Link 716 at Tue Apr 1 23:03:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003279275 RMS 0.000387833 Search for a local minimum. Step number 84 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38783D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 DE= -2.67D-05 DEPred=-1.88D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 9.61D-02 DXNew= 1.7933D+00 2.8826D-01 Trust test= 1.42D+00 RLast= 9.61D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 ITU= 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00053 0.00093 0.00118 0.00131 0.00231 Eigenvalues --- 0.00240 0.00259 0.00268 0.00294 0.00303 Eigenvalues --- 0.00350 0.00407 0.00417 0.00477 0.00517 Eigenvalues --- 0.00540 0.00576 0.00610 0.00663 0.00707 Eigenvalues --- 0.00711 0.00765 0.00782 0.00804 0.00863 Eigenvalues --- 0.00880 0.00916 0.00965 0.01042 0.01095 Eigenvalues --- 0.01153 0.01219 0.01235 0.01278 0.01303 Eigenvalues --- 0.01366 0.01403 0.01404 0.01410 0.01443 Eigenvalues --- 0.01459 0.01496 0.01532 0.01564 0.01586 Eigenvalues --- 0.01603 0.01610 0.01629 0.01656 0.01688 Eigenvalues --- 0.01718 0.01751 0.01807 0.01877 0.01911 Eigenvalues --- 0.01931 0.01941 0.01968 0.01977 0.01985 Eigenvalues --- 0.02014 0.02027 0.02058 0.02071 0.02079 Eigenvalues --- 0.02111 0.02141 0.02151 0.02158 0.02177 Eigenvalues --- 0.02197 0.02208 0.02240 0.02267 0.02317 Eigenvalues --- 0.02342 0.02394 0.02494 0.02570 0.02625 Eigenvalues --- 0.02815 0.02874 0.02910 0.02974 0.03021 Eigenvalues --- 0.03185 0.03311 0.03404 0.03503 0.03577 Eigenvalues --- 0.03657 0.03739 0.03817 0.03829 0.03908 Eigenvalues --- 0.04115 0.04201 0.04238 0.04365 0.04408 Eigenvalues --- 0.04625 0.04689 0.04744 0.04806 0.04836 Eigenvalues --- 0.04905 0.04998 0.05025 0.05062 0.05080 Eigenvalues --- 0.05179 0.05233 0.05345 0.05351 0.05358 Eigenvalues --- 0.05426 0.05472 0.05602 0.05671 0.05678 Eigenvalues --- 0.05691 0.05706 0.05759 0.05808 0.05869 Eigenvalues --- 0.05981 0.06084 0.06145 0.06272 0.06526 Eigenvalues --- 0.06695 0.06747 0.06832 0.06857 0.06948 Eigenvalues --- 0.06969 0.07002 0.07013 0.07067 0.07074 Eigenvalues --- 0.07090 0.07179 0.07187 0.07195 0.07214 Eigenvalues --- 0.07278 0.07369 0.07474 0.07520 0.07540 Eigenvalues --- 0.07640 0.07738 0.08059 0.08299 0.08381 Eigenvalues --- 0.09000 0.09135 0.09270 0.09626 0.09673 Eigenvalues --- 0.09774 0.09878 0.09968 0.10024 0.10413 Eigenvalues --- 0.10520 0.10979 0.11239 0.11661 0.11708 Eigenvalues --- 0.11880 0.12242 0.12856 0.13043 0.13312 Eigenvalues --- 0.13396 0.13606 0.13665 0.13736 0.13967 Eigenvalues --- 0.14158 0.14309 0.14417 0.14648 0.15294 Eigenvalues --- 0.15401 0.15584 0.15672 0.15795 0.15822 Eigenvalues --- 0.15883 0.15913 0.15932 0.15956 0.15967 Eigenvalues --- 0.15981 0.15991 0.15993 0.15994 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16004 Eigenvalues --- 0.16005 0.16006 0.16007 0.16012 0.16016 Eigenvalues --- 0.16021 0.16026 0.16033 0.16038 0.16060 Eigenvalues --- 0.16084 0.16098 0.16132 0.16143 0.16202 Eigenvalues --- 0.16283 0.16318 0.16377 0.16488 0.16548 Eigenvalues --- 0.16845 0.16964 0.17304 0.17659 0.17887 Eigenvalues --- 0.18023 0.18398 0.18533 0.18858 0.18992 Eigenvalues --- 0.19119 0.19398 0.19463 0.19635 0.20042 Eigenvalues --- 0.20227 0.20555 0.20777 0.21033 0.21341 Eigenvalues --- 0.21710 0.21888 0.22434 0.22594 0.22809 Eigenvalues --- 0.22896 0.22955 0.23100 0.23125 0.23360 Eigenvalues --- 0.23525 0.23592 0.23597 0.23687 0.23736 Eigenvalues --- 0.23794 0.23964 0.24033 0.24214 0.24286 Eigenvalues --- 0.24354 0.24410 0.24495 0.24664 0.24703 Eigenvalues --- 0.24761 0.24851 0.24881 0.24908 0.24928 Eigenvalues --- 0.24938 0.24980 0.24985 0.24989 0.25009 Eigenvalues --- 0.25038 0.25071 0.25092 0.25257 0.25337 Eigenvalues --- 0.25509 0.25794 0.25885 0.26272 0.26563 Eigenvalues --- 0.26845 0.27171 0.27483 0.27603 0.27813 Eigenvalues --- 0.28024 0.28149 0.28305 0.28468 0.28524 Eigenvalues --- 0.28680 0.28717 0.28764 0.29027 0.29709 Eigenvalues --- 0.29882 0.30465 0.30572 0.30726 0.30983 Eigenvalues --- 0.31391 0.31671 0.31820 0.31881 0.32011 Eigenvalues --- 0.32411 0.32466 0.32495 0.32522 0.32737 Eigenvalues --- 0.32886 0.33302 0.33643 0.33759 0.33845 Eigenvalues --- 0.33869 0.33892 0.33905 0.33924 0.33952 Eigenvalues --- 0.33963 0.33977 0.33986 0.33988 0.34011 Eigenvalues --- 0.34020 0.34066 0.34115 0.34152 0.34159 Eigenvalues --- 0.34168 0.34187 0.34212 0.34225 0.34238 Eigenvalues --- 0.34253 0.34275 0.34290 0.34334 0.34337 Eigenvalues --- 0.34340 0.34359 0.34363 0.34373 0.34378 Eigenvalues --- 0.34394 0.34404 0.34419 0.34425 0.34435 Eigenvalues --- 0.34443 0.34450 0.34453 0.34458 0.34494 Eigenvalues --- 0.34508 0.34529 0.34556 0.34566 0.34594 Eigenvalues --- 0.34604 0.34675 0.34702 0.34713 0.34729 Eigenvalues --- 0.34751 0.34848 0.34964 0.35034 0.35194 Eigenvalues --- 0.35350 0.35564 0.35589 0.35634 0.35716 Eigenvalues --- 0.36132 0.36260 0.36326 0.36578 0.37076 Eigenvalues --- 0.37557 0.37614 0.38342 0.38666 0.39196 Eigenvalues --- 0.39500 0.39711 0.40883 0.41402 0.41767 Eigenvalues --- 0.41930 0.42250 0.43139 0.43931 0.44198 Eigenvalues --- 0.44670 0.44821 0.45213 0.45260 0.45383 Eigenvalues --- 0.45475 0.45940 0.45951 0.46018 0.46100 Eigenvalues --- 0.46190 0.46590 0.47052 0.47771 0.48420 Eigenvalues --- 0.48513 0.48730 0.48915 0.49074 0.49345 Eigenvalues --- 0.49959 0.50794 0.51316 0.51362 0.52139 Eigenvalues --- 0.52360 0.52636 0.52857 0.53230 0.54334 Eigenvalues --- 0.55495 0.58257 0.58551 0.65721 0.72399 Eigenvalues --- 0.75596 0.77742 0.79079 0.82687 0.84678 Eigenvalues --- 0.86667 0.88347 0.89820 0.91067 0.91249 Eigenvalues --- 0.92076 0.92424 0.93185 1.48969 3.02039 Eigenvalues --- 5.08819 12.93721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.80686969D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.67D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3093013147D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 6.92D-06 Info= 0 Equed=N FErr= 2.28D-12 BErr= 6.48D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.94475 -0.76879 0.07301 -0.61983 0.12029 RFO-DIIS coefs: 0.29605 0.02671 -0.06476 -0.02083 0.01340 Iteration 1 RMS(Cart)= 0.00826129 RMS(Int)= 0.00002561 Iteration 2 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 ITry= 1 IFail=0 DXMaxC= 6.45D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95467 0.00032 0.00152 -0.00013 0.00139 1.95607 R2 2.74586 0.00025 -0.00155 0.00065 -0.00090 2.74496 R3 2.58582 -0.00003 -0.00072 0.00021 -0.00050 2.58532 R4 2.06236 0.00003 0.00002 0.00005 0.00007 2.06244 R5 2.92452 -0.00098 0.00057 -0.00021 0.00036 2.92487 R6 2.93092 -0.00018 0.00016 -0.00037 -0.00021 2.93071 R7 2.07063 0.00003 0.00017 0.00001 0.00018 2.07081 R8 2.07205 -0.00004 -0.00006 -0.00003 -0.00009 2.07196 R9 2.89206 -0.00003 0.00059 -0.00025 0.00034 2.89239 R10 2.06359 -0.00001 0.00004 -0.00010 -0.00006 2.06354 R11 2.05899 -0.00003 0.00006 0.00014 0.00020 2.05919 R12 3.48492 0.00096 -0.00036 0.00010 -0.00026 3.48466 R13 3.45028 0.00001 -0.00001 -0.00004 -0.00005 3.45023 R14 4.81189 -0.00031 0.00104 -0.00060 0.00043 4.81232 R15 2.06567 0.00001 0.00003 0.00003 0.00007 2.06573 R16 2.06393 0.00000 0.00004 -0.00005 -0.00001 2.06392 R17 2.06586 0.00000 0.00003 -0.00000 0.00003 2.06589 R18 2.32732 -0.00007 -0.00088 0.00026 -0.00062 2.32671 R19 2.57410 0.00017 0.00179 -0.00056 0.00124 2.57533 R20 1.91971 -0.00005 0.00019 -0.00008 0.00011 1.91982 R21 2.76358 -0.00007 0.00017 0.00000 0.00017 2.76375 R22 2.59863 -0.00002 0.00005 0.00002 0.00008 2.59871 R23 2.06896 -0.00002 0.00002 -0.00002 -0.00001 2.06895 R24 2.91721 0.00009 0.00011 -0.00000 0.00011 2.91732 R25 2.90637 0.00017 -0.00036 0.00016 -0.00020 2.90617 R26 2.06930 0.00001 0.00003 -0.00003 0.00000 2.06930 R27 2.06737 0.00000 -0.00005 0.00002 -0.00003 2.06734 R28 3.46147 0.00026 -0.00002 0.00013 0.00011 3.46158 R29 3.59528 -0.00021 0.00020 -0.00053 -0.00033 3.59495 R30 2.33206 0.00009 -0.00021 0.00006 -0.00015 2.33191 R31 2.54802 0.00001 0.00008 -0.00001 0.00007 2.54809 R32 1.91273 0.00006 0.00015 0.00007 0.00022 1.91295 R33 2.74568 -0.00004 0.00020 -0.00011 0.00010 2.74577 R34 2.58501 -0.00009 0.00005 0.00013 0.00019 2.58519 R35 2.07069 0.00001 0.00009 0.00002 0.00011 2.07080 R36 2.90825 0.00001 0.00030 -0.00008 0.00022 2.90846 R37 2.91141 -0.00018 0.00008 -0.00018 -0.00010 2.91131 R38 2.06748 0.00000 -0.00004 0.00002 -0.00002 2.06746 R39 2.06603 -0.00002 0.00005 -0.00005 0.00000 2.06603 R40 3.48053 -0.00004 -0.00023 0.00018 -0.00006 3.48047 R41 3.57727 -0.00010 0.00050 -0.00011 0.00039 3.57766 R42 2.33636 0.00005 -0.00000 0.00003 0.00003 2.33639 R43 2.56184 0.00001 -0.00010 0.00008 -0.00002 2.56182 R44 1.93194 0.00004 -0.00005 -0.00000 -0.00005 1.93189 R45 2.75788 -0.00005 -0.00005 0.00008 0.00003 2.75791 R46 2.06790 0.00000 0.00006 -0.00001 0.00005 2.06795 R47 2.91273 -0.00011 0.00016 0.00001 0.00016 2.91289 R48 2.92040 0.00001 0.00021 0.00001 0.00022 2.92062 R49 2.06214 0.00001 -0.00014 0.00001 -0.00013 2.06201 R50 2.07575 -0.00000 -0.00006 0.00002 -0.00004 2.07571 R51 2.82753 -0.00001 0.00004 -0.00001 0.00003 2.82756 R52 2.62384 0.00010 -0.00016 0.00006 -0.00010 2.62374 R53 2.59456 -0.00013 0.00013 -0.00002 0.00010 2.59467 R54 1.90670 -0.00001 0.00001 -0.00001 0.00000 1.90670 R55 2.57166 0.00012 0.00001 -0.00000 0.00000 2.57166 R56 2.03998 0.00001 -0.00001 -0.00000 -0.00002 2.03996 R57 2.49420 -0.00001 0.00008 -0.00001 0.00008 2.49427 R58 2.60655 -0.00008 -0.00015 0.00002 -0.00013 2.60642 R59 3.84679 -0.00008 0.00007 -0.00029 -0.00022 3.84657 R60 2.03874 0.00002 0.00003 0.00000 0.00003 2.03877 R61 2.33203 0.00007 0.00003 0.00001 0.00004 2.33207 R62 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0.00039 -0.00197 0.01792 D349 -3.09043 -0.00007 -0.00122 -0.00025 -0.00147 -3.09189 D350 3.10620 -0.00012 -0.00152 0.00027 -0.00125 3.10494 D351 -0.00412 -0.00013 -0.00038 -0.00037 -0.00075 -0.00486 D352 -0.01047 0.00000 0.00017 0.00028 0.00045 -0.01002 D353 3.09938 0.00002 0.00112 0.00003 0.00115 3.10053 D354 -3.09724 0.00008 -0.00073 0.00042 -0.00031 -3.09755 D355 0.01261 0.00010 0.00023 0.00017 0.00040 0.01300 D356 -3.11692 0.00010 0.00156 -0.00021 0.00135 -3.11557 D357 -0.00331 0.00004 0.00390 0.00002 0.00392 0.00060 D358 -0.00624 0.00011 0.00039 0.00043 0.00082 -0.00541 D359 3.10737 0.00005 0.00273 0.00066 0.00339 3.11076 D360 0.01325 -0.00004 -0.00023 -0.00031 -0.00054 0.01271 D361 3.12857 -0.00006 -0.00121 0.00041 -0.00080 3.12777 D362 -3.09858 0.00002 -0.00277 -0.00053 -0.00331 -3.10188 D363 0.01675 0.00001 -0.00374 0.00018 -0.00357 0.01318 D364 -0.75536 -0.00001 0.01099 -0.00029 0.01070 -0.74466 D365 1.33311 -0.00006 0.01117 -0.00031 0.01086 1.34397 D366 -2.84347 0.00000 0.01050 -0.00009 0.01040 -2.83306 D367 2.35155 -0.00008 0.01392 -0.00002 0.01390 2.36544 D368 -1.84318 -0.00013 0.01409 -0.00003 0.01406 -1.82911 D369 0.26344 -0.00007 0.01342 0.00018 0.01361 0.27704 D370 3.09297 -0.00002 0.00098 -0.00016 0.00082 3.09379 D371 -0.01667 -0.00003 0.00002 0.00010 0.00011 -0.01656 D372 -0.02419 0.00000 0.00190 -0.00082 0.00108 -0.02312 D373 -3.13383 -0.00001 0.00093 -0.00057 0.00036 -3.13347 D374 -1.15217 0.00030 -0.00021 -0.00095 -0.00115 -1.15333 D375 0.99616 0.00016 0.00002 -0.00123 -0.00120 0.99495 D376 3.09926 0.00019 0.00036 -0.00110 -0.00075 3.09851 D377 1.95899 0.00028 -0.00134 -0.00012 -0.00146 1.95752 D378 -2.17587 0.00014 -0.00111 -0.00040 -0.00151 -2.17738 D379 -0.07276 0.00017 -0.00078 -0.00028 -0.00105 -0.07382 D380 1.15767 -0.00010 -0.00145 0.00089 -0.00056 1.15711 D381 -3.04019 -0.00013 -0.00120 0.00059 -0.00061 -3.04080 D382 -0.95937 -0.00011 -0.00132 0.00078 -0.00054 -0.95990 D383 -1.06062 0.00009 -0.00171 0.00104 -0.00068 -1.06129 D384 1.02471 0.00007 -0.00147 0.00074 -0.00073 1.02398 D385 3.10553 0.00008 -0.00158 0.00093 -0.00065 3.10488 D386 3.10210 0.00005 -0.00214 0.00098 -0.00115 3.10095 D387 -1.09576 0.00002 -0.00189 0.00068 -0.00121 -1.09696 D388 0.98506 0.00004 -0.00201 0.00088 -0.00113 0.98393 D389 0.06457 -0.00001 0.00098 -0.00048 0.00050 0.06507 D390 -3.06559 0.00002 0.00140 -0.00060 0.00080 -3.06479 D391 3.13789 0.00009 -0.00101 0.00063 -0.00038 3.13751 D392 0.00774 0.00011 -0.00059 0.00050 -0.00009 0.00766 D393 -0.11839 -0.00029 -0.00089 0.00078 -0.00011 -0.11850 D394 3.05487 -0.00001 -0.00132 0.00063 -0.00070 3.05418 D395 3.09260 -0.00037 0.00115 -0.00034 0.00081 3.09340 D396 -0.01732 -0.00010 0.00072 -0.00050 0.00022 -0.01710 D397 -3.12515 -0.00007 0.00065 -0.00044 0.00021 -3.12494 D398 0.02373 -0.00002 0.00078 -0.00039 0.00039 0.02412 D399 0.00514 -0.00009 0.00024 -0.00032 -0.00008 0.00506 D400 -3.12917 -0.00004 0.00036 -0.00027 0.00009 -3.12907 D401 -0.01486 0.00003 0.00020 0.00001 0.00021 -0.01465 D402 3.12308 0.00008 0.00160 -0.00066 0.00093 3.12402 D403 3.11905 -0.00002 0.00007 -0.00005 0.00002 3.11906 D404 -0.02620 0.00003 0.00146 -0.00072 0.00074 -0.02546 D405 -0.99050 -0.00003 0.00130 0.00013 0.00144 -0.98906 D406 1.10350 -0.00003 0.00130 0.00017 0.00146 1.10497 D407 -3.09167 -0.00003 0.00144 0.00013 0.00156 -3.09011 D408 2.16002 0.00002 0.00146 0.00020 0.00166 2.16168 D409 -2.02916 0.00003 0.00145 0.00023 0.00168 -2.02748 D410 0.05885 0.00002 0.00159 0.00019 0.00178 0.06063 D411 -3.08947 0.00033 -0.00102 0.00015 -0.00087 -3.09034 D412 0.02073 0.00004 -0.00058 0.00031 -0.00027 0.02045 D413 0.05564 0.00028 -0.00236 0.00080 -0.00157 0.05407 D414 -3.11734 -0.00001 -0.00193 0.00095 -0.00097 -3.11832 D415 1.88484 -0.00002 0.00306 0.00028 0.00334 1.88818 D416 -2.32580 -0.00001 0.00266 0.00037 0.00302 -2.32278 D417 -0.28212 -0.00002 0.00316 0.00021 0.00337 -0.27875 D418 -1.26109 0.00004 0.00471 -0.00051 0.00420 -1.25689 D419 0.81145 0.00005 0.00431 -0.00043 0.00388 0.81534 D420 2.85513 0.00004 0.00482 -0.00058 0.00423 2.85937 D421 1.82251 0.00001 0.00572 0.00073 0.00645 1.82896 D422 -2.36483 -0.00000 0.00686 0.00113 0.00799 -2.35684 D423 -0.33102 0.00002 0.00650 0.00152 0.00802 -0.32300 D424 -0.29635 -0.00001 0.00594 0.00078 0.00672 -0.28963 D425 1.79950 -0.00002 0.00708 0.00118 0.00826 1.80776 D426 -2.44987 0.00001 0.00672 0.00156 0.00829 -2.44158 D427 -2.31502 0.00003 0.00569 0.00098 0.00667 -2.30835 D428 -0.21918 0.00002 0.00683 0.00138 0.00821 -0.21096 D429 1.81464 0.00004 0.00647 0.00177 0.00824 1.82288 D430 -3.04863 -0.00003 -0.00942 0.00086 -0.00856 -3.05719 D431 0.10103 -0.00000 -0.00940 -0.00005 -0.00945 0.09158 D432 1.10967 -0.00002 -0.01094 0.00049 -0.01045 1.09922 D433 -2.02385 0.00001 -0.01092 -0.00042 -0.01134 -2.03519 D434 -0.86650 -0.00002 -0.01022 0.00024 -0.00998 -0.87647 D435 2.28317 0.00001 -0.01020 -0.00067 -0.01087 2.27230 D436 -3.02653 0.00004 -0.00455 0.00011 -0.00444 -3.03097 D437 -0.93819 -0.00005 -0.00424 -0.00067 -0.00490 -0.94309 D438 1.14063 -0.00004 -0.00464 -0.00057 -0.00521 1.13542 D439 0.11129 0.00008 -0.00451 -0.00050 -0.00501 0.10627 D440 2.19963 -0.00001 -0.00420 -0.00128 -0.00547 2.19415 D441 -2.00473 -0.00000 -0.00460 -0.00118 -0.00578 -2.01052 D442 -2.43654 0.00001 -0.01515 -0.00301 -0.01815 -2.45469 D443 -0.30670 -0.00002 -0.01505 -0.00302 -0.01807 -0.32477 D444 1.80314 -0.00003 -0.01576 -0.00323 -0.01899 1.78415 D445 0.69661 -0.00000 -0.01604 -0.00123 -0.01727 0.67934 D446 2.82645 -0.00003 -0.01595 -0.00125 -0.01719 2.80926 D447 -1.34690 -0.00004 -0.01665 -0.00146 -0.01811 -1.36501 D448 -1.34929 -0.00010 -0.01564 0.00200 -0.01364 -1.36294 D449 0.74516 -0.00002 -0.01413 0.00156 -0.01257 0.73258 D450 2.85286 -0.00004 -0.01550 0.00250 -0.01300 2.83986 D451 1.76908 -0.00003 -0.01717 0.00172 -0.01545 1.75362 D452 -2.41966 0.00006 -0.01566 0.00127 -0.01438 -2.43404 D453 -0.31196 0.00003 -0.01702 0.00221 -0.01480 -0.32676 Item Value Threshold Converged? Maximum Force 0.003279 0.002500 NO RMS Force 0.000388 0.001667 YES Maximum Displacement 0.064508 0.010000 NO RMS Displacement 0.008260 0.006667 NO Predicted change in Energy=-1.891684D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 23:03:13 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.674935 -1.652886 2.796002 2 1 0 16.309038 -2.197835 2.185766 3 6 0 14.910654 -0.612616 2.129912 4 1 0 14.410193 -0.015400 2.894118 5 6 0 15.806925 0.251162 1.210023 6 1 0 16.145594 -0.398367 0.395006 7 1 0 15.182714 1.029050 0.754585 8 6 0 17.092773 0.825849 1.809214 9 1 0 17.521507 0.119392 2.523020 10 1 0 17.818693 0.967501 1.008982 11 16 0 17.031569 2.421969 2.730631 12 6 0 16.195649 3.492072 1.510138 13 1 0 15.144712 3.209813 1.406166 14 1 0 16.262445 4.513125 1.892031 15 1 0 16.700251 3.442494 0.541609 16 6 0 13.801444 -1.180013 1.206387 17 8 0 12.694428 -0.649350 1.112234 18 7 0 21.501301 10.765051 0.012747 19 1 0 21.280640 10.695206 -0.976462 20 6 0 21.222688 9.543044 0.766420 21 1 0 20.234947 9.594740 1.235861 22 6 0 21.292640 8.329707 -0.185508 23 1 0 22.299410 8.255237 -0.609714 24 1 0 21.096381 7.410450 0.374185 25 16 0 20.120218 8.391207 -1.591601 26 6 0 22.214303 9.299750 1.916451 27 8 0 21.822572 8.716810 2.931076 28 7 0 21.338372 9.371896 6.165675 29 1 0 20.367306 9.349549 5.880616 30 6 0 21.793170 8.313558 7.051277 31 1 0 22.040173 8.729274 8.034634 32 6 0 20.719839 7.219276 7.190265 33 1 0 20.541723 6.740461 6.222813 34 1 0 21.086341 6.461844 7.888315 35 16 0 19.114311 7.908357 7.773034 36 6 0 23.102476 7.665954 6.561620 37 8 0 23.953570 7.279696 7.370970 38 7 0 23.219707 7.499258 5.221369 39 1 0 22.584490 7.982540 4.582572 40 6 0 24.444571 6.950928 4.647822 41 1 0 24.821969 6.215760 5.365187 42 6 0 24.203816 6.286957 3.277709 43 1 0 23.884554 7.052375 2.568582 44 1 0 25.174713 5.926550 2.911668 45 6 0 23.198705 5.178541 3.273099 46 7 0 23.508005 3.853863 3.551085 47 1 0 24.419112 3.485847 3.780193 48 6 0 22.370601 3.115537 3.436484 49 1 0 22.321155 2.048191 3.590283 50 7 0 21.352360 3.889070 3.109376 51 6 0 21.852044 5.170417 3.005384 52 1 0 21.213419 6.004501 2.759563 53 6 0 25.460913 8.111016 4.548354 54 8 0 25.649996 8.758980 3.515232 55 26 0 19.438079 3.245549 2.854954 56 6 0 20.383463 0.028185 3.590729 57 6 0 20.009498 2.636607 -0.455186 58 6 0 18.506691 6.468959 2.105633 59 6 0 18.884915 3.840340 6.157160 60 7 0 20.082282 1.652795 1.780400 61 6 0 20.319454 0.384867 2.242423 62 6 0 20.505002 -0.556621 1.134778 63 6 0 20.446986 0.193159 -0.008392 64 6 0 20.185739 1.568265 0.411549 65 6 0 20.559347 -0.295966 -1.423883 66 6 0 20.572335 -2.053759 1.278180 67 6 0 19.184196 -2.686771 1.538477 68 6 0 18.228583 -2.770089 0.321460 69 8 0 18.703978 -2.853404 -0.829033 70 8 0 16.981814 -2.796583 0.629061 71 7 0 19.293368 4.358061 1.149362 72 6 0 19.608005 3.933914 -0.115414 73 6 0 19.430748 5.000843 -1.074648 74 6 0 18.989497 6.096277 -0.359401 75 6 0 18.915831 5.670466 1.034160 76 6 0 19.696470 4.876343 -2.548330 77 6 0 18.632385 7.461277 -0.856363 78 6 0 17.536156 7.494475 -1.930541 79 7 0 18.762519 4.837653 3.926030 80 6 0 18.440766 6.084081 3.445157 81 6 0 18.060639 6.967573 4.527981 82 6 0 18.152826 6.221995 5.684046 83 6 0 18.607154 4.895433 5.281292 84 6 0 17.686294 8.412577 4.357649 85 6 0 17.893865 6.625431 7.103051 86 6 0 16.489393 7.185316 7.372706 87 7 0 19.604797 2.150240 4.539151 88 6 0 19.361714 2.581917 5.815968 89 6 0 19.688008 1.539631 6.782835 90 6 0 20.141788 0.464428 6.069413 91 6 0 20.065532 0.864512 4.659325 92 6 0 19.524409 1.677783 8.267515 93 6 0 20.628557 -0.862348 6.580104 94 6 0 19.678887 -2.062573 6.331688 95 6 0 20.130798 -3.035040 5.179848 96 8 0 19.314205 -3.947427 4.919647 97 8 0 21.256827 -2.805050 4.648927 98 1 0 20.078570 2.539528 8.666584 99 1 0 18.471016 1.816706 8.548800 100 1 0 19.883621 0.784306 8.786759 101 1 0 18.363448 8.914964 3.654882 102 1 0 16.666630 8.535854 3.963663 103 1 0 17.740027 8.953865 5.306693 104 1 0 20.578632 4.254756 -2.739842 105 1 0 18.856310 4.405913 -3.079578 106 1 0 19.880252 5.852254 -3.006462 107 1 0 20.102777 -1.289723 -1.500514 108 1 0 20.040504 0.367513 -2.126014 109 1 0 21.608138 -0.359719 -1.753278 110 1 0 19.600138 -2.669313 7.244414 111 1 0 18.659149 -1.724686 6.113495 112 1 0 16.288382 8.088177 6.789686 113 1 0 15.746210 6.429892 7.095012 114 1 0 16.358758 7.424082 8.435148 115 1 0 17.828618 6.941567 -2.827373 116 1 0 16.631826 7.024829 -1.528731 117 1 0 17.294220 8.524245 -2.220474 118 1 0 19.338284 -3.705014 1.919416 119 1 0 18.685487 -2.163073 2.359307 120 1 0 21.568957 -1.133654 6.082404 121 1 0 20.840094 -0.757849 7.652727 122 1 0 20.983669 -2.493147 0.363523 123 1 0 21.219507 -2.330196 2.119297 124 1 0 18.727210 4.014035 7.216350 125 1 0 18.213512 7.490694 1.886887 126 1 0 20.162535 2.434569 -1.509923 127 1 0 20.698101 -0.986900 3.835431 128 1 0 18.026279 5.757191 7.750784 129 1 0 18.300320 8.083121 -0.021923 130 6 0 15.263344 -2.184823 3.987351 131 8 0 14.372159 -1.685248 4.678192 132 6 0 15.994356 -3.457247 4.394666 133 1 0 15.514638 -3.855153 5.292290 134 1 0 15.936561 -4.200302 3.589945 135 1 0 17.064366 -3.309468 4.598004 136 7 0 14.174459 -2.263882 0.469276 137 1 0 15.156006 -2.566261 0.390177 138 1 0 13.522700 -2.553535 -0.246604 139 6 0 21.320202 11.998787 0.592581 140 8 0 21.195910 12.150685 1.800540 141 6 0 21.294893 13.173463 -0.376591 142 1 0 21.828426 14.014064 0.073869 143 1 0 21.737015 12.938680 -1.349988 144 1 0 20.255320 13.484986 -0.532681 145 7 0 23.497779 9.642189 1.684951 146 1 0 24.231147 9.412482 2.360506 147 1 0 23.729682 10.175408 0.860052 148 6 0 22.069848 10.516530 6.003655 149 8 0 23.207419 10.621805 6.458564 150 6 0 21.391146 11.613601 5.203222 151 1 0 21.440804 11.401649 4.129933 152 1 0 20.333448 11.717437 5.472469 153 1 0 21.908394 12.555598 5.395763 154 7 0 26.107637 8.367752 5.715832 155 1 0 25.675242 8.002292 6.565552 156 1 0 26.552422 9.275756 5.780044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336607 0.0148851 0.0133318 Leave Link 202 at Tue Apr 1 23:03:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18748.8287243407 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 23:03:13 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75091 LenP2D= 218292. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1310 1316 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 23:03:16 2025, MaxMem= 4026531840 cpu: 61.7 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 23:03:17 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.001400 -0.002461 -0.002705 Rot= 1.000000 0.000052 0.000049 -0.000017 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98292320249 Leave Link 401 at Tue Apr 1 23:03:27 2025, MaxMem= 4026531840 cpu: 187.7 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88489654700 DIIS: error= 4.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88489654700 IErMin= 1 ErrMin= 4.88D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.801 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=2.02D-03 OVMax= 2.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -5072.88542974732 Delta-E= -0.000533200317 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88542974732 IErMin= 2 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 2.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-01 0.106D+01 Coeff: -0.637D-01 0.106D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=5.36D-04 DE=-5.33D-04 OVMax= 1.20D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 1.07D+00 E= -5072.88542729735 Delta-E= 0.000002449968 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88542974732 IErMin= 2 ErrMin= 6.33D-05 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 5.00D-06 IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 Coeff-Com: -0.513D-01 0.691D+00 0.360D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: -0.218D-01 0.633D+00 0.389D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=5.15D-04 DE= 2.45D-06 OVMax= 1.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 1.08D+00 2.78D-01 E= -5072.88543514503 Delta-E= -0.000007847681 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88543514503 IErMin= 2 ErrMin= 6.33D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 5.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.323D+00 0.307D+00 0.397D+00 Coeff: -0.263D-01 0.323D+00 0.307D+00 0.397D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.62D-04 DE=-7.85D-06 OVMax= 8.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.79D-07 CP: 1.00D+00 1.09D+00 4.66D-01 4.44D-01 E= -5072.88543696355 Delta-E= -0.000001818516 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88543696355 IErMin= 5 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.136D+00 0.203D+00 0.374D+00 0.300D+00 Coeff: -0.122D-01 0.136D+00 0.203D+00 0.374D+00 0.300D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=1.75D-04 DE=-1.82D-06 OVMax= 2.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 1.09D+00 4.69D-01 5.32D-01 4.86D-01 E= -5072.88543761525 Delta-E= -0.000000651700 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88543761525 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.479D-01 0.108D+00 0.235D+00 0.254D+00 0.359D+00 Coeff: -0.488D-02 0.479D-01 0.108D+00 0.235D+00 0.254D+00 0.359D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=5.96D-05 DE=-6.52D-07 OVMax= 1.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.09D+00 4.60D-01 6.06D-01 4.82D-01 CP: 4.72D-01 E= -5072.88543770904 Delta-E= -0.000000093787 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88543770904 IErMin= 7 ErrMin= 5.15D-06 ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-03 0.147D-02 0.341D-01 0.927D-01 0.128D+00 0.293D+00 Coeff-Com: 0.451D+00 Coeff: -0.680D-03 0.147D-02 0.341D-01 0.927D-01 0.128D+00 0.293D+00 Coeff: 0.451D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=2.86D-05 DE=-9.38D-08 OVMax= 8.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.09D+00 4.73D-01 5.97D-01 5.33D-01 CP: 6.01D-01 6.08D-01 E= -5072.88543773356 Delta-E= -0.000000024520 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88543773356 IErMin= 8 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.105D-01-0.190D-02 0.873D-02 0.277D-01 0.113D+00 Coeff-Com: 0.297D+00 0.565D+00 Coeff: 0.661D-03-0.105D-01-0.190D-02 0.873D-02 0.277D-01 0.113D+00 Coeff: 0.297D+00 0.565D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=2.28D-05 DE=-2.45D-08 OVMax= 4.48D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 1.09D+00 4.72D-01 6.06D-01 5.41D-01 CP: 6.39D-01 8.01D-01 1.05D+00 E= -5072.88543773889 Delta-E= -0.000000005333 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88543773889 IErMin= 9 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-03-0.553D-02-0.767D-02-0.140D-01-0.121D-01-0.248D-02 Coeff-Com: 0.564D-01 0.285D+00 0.700D+00 Coeff: 0.458D-03-0.553D-02-0.767D-02-0.140D-01-0.121D-01-0.248D-02 Coeff: 0.564D-01 0.285D+00 0.700D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.53D-08 MaxDP=2.16D-05 DE=-5.33D-09 OVMax= 4.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.09D+00 4.73D-01 6.09D-01 5.52D-01 CP: 6.72D-01 8.97D-01 1.39D+00 1.22D+00 E= -5072.88543774237 Delta-E= -0.000000003482 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88543774237 IErMin=10 ErrMin= 7.62D-07 ErrMax= 7.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 5.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-04 0.245D-02-0.429D-02-0.153D-01-0.257D-01-0.695D-01 Coeff-Com: -0.140D+00-0.136D+00 0.508D+00 0.880D+00 Coeff: -0.626D-04 0.245D-02-0.429D-02-0.153D-01-0.257D-01-0.695D-01 Coeff: -0.140D+00-0.136D+00 0.508D+00 0.880D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.93D-08 MaxDP=2.77D-05 DE=-3.48D-09 OVMax= 5.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.09D+00 4.73D-01 6.13D-01 5.63D-01 CP: 7.12D-01 1.02D+00 1.78D+00 1.88D+00 1.11D+00 E= -5072.88543774499 Delta-E= -0.000000002616 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88543774499 IErMin=11 ErrMin= 3.47D-07 ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.445D-02-0.410D-03-0.702D-02-0.165D-01-0.570D-01 Coeff-Com: -0.140D+00-0.233D+00 0.137D+00 0.727D+00 0.585D+00 Coeff: -0.244D-03 0.445D-02-0.410D-03-0.702D-02-0.165D-01-0.570D-01 Coeff: -0.140D+00-0.233D+00 0.137D+00 0.727D+00 0.585D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=1.60D-05 DE=-2.62D-09 OVMax= 3.07D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.09D+00 4.74D-01 6.15D-01 5.68D-01 CP: 7.31D-01 1.09D+00 2.03D+00 2.22D+00 1.64D+00 CP: 6.43D-01 E= -5072.88543774494 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -5072.88543774499 IErMin=12 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.279D-02 0.770D-03-0.144D-02-0.578D-02-0.251D-01 Coeff-Com: -0.693D-01-0.144D+00-0.327D-01 0.318D+00 0.460D+00 0.498D+00 Coeff: -0.172D-03 0.279D-02 0.770D-03-0.144D-02-0.578D-02-0.251D-01 Coeff: -0.693D-01-0.144D+00-0.327D-01 0.318D+00 0.460D+00 0.498D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=5.72D-06 DE= 4.37D-11 OVMax= 1.08D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.64D-09 CP: 1.00D+00 1.09D+00 4.74D-01 6.16D-01 5.71D-01 CP: 7.39D-01 1.12D+00 2.11D+00 2.37D+00 1.72D+00 CP: 1.00D+00 7.00D-01 E= -5072.88543774545 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88543774545 IErMin=13 ErrMin= 8.35D-08 ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 6.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-04 0.611D-03 0.637D-03 0.111D-02 0.965D-03-0.208D-03 Coeff-Com: -0.635D-02-0.322D-01-0.667D-01 0.392D-04 0.154D+00 0.370D+00 Coeff-Com: 0.579D+00 Coeff: -0.478D-04 0.611D-03 0.637D-03 0.111D-02 0.965D-03-0.208D-03 Coeff: -0.635D-02-0.322D-01-0.667D-01 0.392D-04 0.154D+00 0.370D+00 Coeff: 0.579D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=2.80D-06 DE=-5.02D-10 OVMax= 4.02D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.56D-09 CP: 1.00D+00 1.09D+00 4.74D-01 6.16D-01 5.72D-01 CP: 7.42D-01 1.13D+00 2.15D+00 2.43D+00 1.82D+00 CP: 1.03D+00 9.53D-01 8.07D-01 E= -5072.88543774533 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88543774545 IErMin=14 ErrMin= 3.59D-08 ErrMax= 3.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-05-0.262D-03 0.197D-03 0.100D-02 0.192D-02 0.574D-02 Coeff-Com: 0.122D-01 0.130D-01-0.341D-01-0.746D-01-0.107D-01 0.117D+00 Coeff-Com: 0.376D+00 0.593D+00 Coeff: 0.882D-05-0.262D-03 0.197D-03 0.100D-02 0.192D-02 0.574D-02 Coeff: 0.122D-01 0.130D-01-0.341D-01-0.746D-01-0.107D-01 0.117D+00 Coeff: 0.376D+00 0.593D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=1.33D-06 DE= 1.13D-10 OVMax= 1.95D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.87D-09 CP: 1.00D+00 1.09D+00 4.74D-01 6.16D-01 5.72D-01 CP: 7.43D-01 1.13D+00 2.16D+00 2.45D+00 1.85D+00 CP: 1.09D+00 1.02D+00 1.04D+00 9.74D-01 E= -5072.88543774549 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88543774549 IErMin=15 ErrMin= 1.83D-08 ErrMax= 1.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-13 BMatP= 2.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.299D-03-0.958D-05 0.414D-03 0.103D-02 0.371D-02 Coeff-Com: 0.920D-02 0.153D-01-0.650D-02-0.469D-01-0.413D-01-0.961D-02 Coeff-Com: 0.109D+00 0.365D+00 0.601D+00 Coeff: 0.159D-04-0.299D-03-0.958D-05 0.414D-03 0.103D-02 0.371D-02 Coeff: 0.920D-02 0.153D-01-0.650D-02-0.469D-01-0.413D-01-0.961D-02 Coeff: 0.109D+00 0.365D+00 0.601D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.95D-09 MaxDP=7.93D-07 DE=-1.56D-10 OVMax= 1.10D-06 SCF Done: E(RB3LYP) = -5072.88543775 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0158 KE= 4.994052158998D+03 PE=-4.948097636765D+04 EE= 2.066521004657D+04 Leave Link 502 at Tue Apr 1 23:09:14 2025, MaxMem= 4026531840 cpu: 6225.9 elap: 346.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:09:14 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75091 LenP2D= 218292. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:09:15 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:09:15 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 23:10:33 2025, MaxMem= 4026531840 cpu: 1412.7 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89666440D+01 1.04268392D+00-1.31710044D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001226211 0.000077195 -0.000392999 2 1 -0.000237539 -0.000087364 -0.000133597 3 6 -0.000958151 -0.000174049 -0.001357451 4 1 0.000014523 0.000013073 0.000013008 5 6 0.000284980 -0.000135519 0.001040832 6 1 0.000002327 -0.000031527 0.000011227 7 1 0.000069547 0.000022591 -0.000029052 8 6 -0.000397778 0.000033610 -0.000530684 9 1 0.000035935 -0.000013005 -0.000022269 10 1 -0.000120972 0.000039138 -0.000017535 11 16 0.000203871 0.000574291 -0.000303286 12 6 -0.000049495 0.000104585 0.000087386 13 1 0.000004402 -0.000021058 0.000024557 14 1 -0.000008770 0.000012929 -0.000012302 15 1 0.000002006 -0.000003188 0.000001779 16 6 0.000313792 -0.000254700 -0.000071647 17 8 -0.000201313 0.000143099 0.000032880 18 7 -0.000150811 -0.000133734 -0.000068511 19 1 0.000127601 0.000064164 0.000055246 20 6 -0.000045668 0.000101430 -0.000003542 21 1 0.000030896 0.000034511 0.000025513 22 6 -0.000019745 0.000012950 0.000014149 23 1 -0.000000728 -0.000014269 -0.000013655 24 1 0.000010485 -0.000022812 0.000003982 25 16 -0.000187446 -0.000076299 0.000037198 26 6 0.000151460 -0.000273673 -0.000172759 27 8 -0.000044462 0.000030508 0.000181892 28 7 -0.000014070 -0.000029423 0.000140540 29 1 -0.000001500 -0.000007305 -0.000024820 30 6 0.000078499 0.000121544 -0.000036935 31 1 0.000046897 0.000004284 -0.000018700 32 6 0.000107904 -0.000072211 0.000022978 33 1 -0.000023448 0.000018558 -0.000009362 34 1 -0.000009110 0.000035108 -0.000002389 35 16 -0.000088794 -0.000024370 0.000006619 36 6 -0.000231740 -0.000116551 -0.000042842 37 8 0.000081360 0.000041479 0.000069560 38 7 0.000032311 0.000080503 -0.000090766 39 1 -0.000039321 0.000025515 -0.000016281 40 6 0.000055797 -0.000003872 0.000045151 41 1 -0.000014717 -0.000002547 -0.000003529 42 6 -0.000007160 -0.000020222 0.000044526 43 1 0.000006850 0.000012358 -0.000033855 44 1 0.000010664 -0.000000220 0.000025084 45 6 -0.000082346 0.000098395 -0.000038960 46 7 0.000051074 -0.000096109 -0.000034756 47 1 0.000005731 0.000021063 -0.000004504 48 6 -0.000002102 0.000062311 0.000056422 49 1 -0.000017451 -0.000007588 -0.000024777 50 7 -0.000032096 -0.000079271 -0.000035328 51 6 0.000019097 0.000026888 0.000059001 52 1 0.000000454 0.000002471 -0.000031225 53 6 -0.000119909 -0.000010363 -0.000085749 54 8 -0.000049808 0.000015609 -0.000040193 55 26 -0.000006008 -0.000338656 0.000306403 56 6 -0.000040887 0.000052088 0.000070004 57 6 -0.000057102 -0.000009432 -0.000065651 58 6 -0.000062193 0.000060528 0.000009446 59 6 -0.000003786 0.000148765 0.000028919 60 7 -0.000235656 0.000007780 -0.000012607 61 6 0.000048867 -0.000110597 -0.000059289 62 6 -0.000029040 0.000036899 -0.000007748 63 6 -0.000120214 0.000243262 0.000039792 64 6 0.000261838 -0.000005227 -0.000002318 65 6 0.000250285 -0.000083206 -0.000007846 66 6 -0.000137353 0.000202029 -0.000044325 67 6 0.000138155 -0.000573805 0.000198782 68 6 -0.000161457 0.000371934 0.000059596 69 8 0.000026348 0.000040573 -0.000049789 70 8 -0.000171922 0.000201528 0.000899490 71 7 0.000053158 0.000011281 0.000084869 72 6 -0.000020323 0.000000897 0.000095505 73 6 0.000122716 -0.000112760 -0.000020726 74 6 -0.000071111 -0.000075690 0.000081458 75 6 -0.000076266 0.000147351 -0.000222795 76 6 -0.000015483 0.000001560 -0.000002040 77 6 0.000234364 0.000157820 -0.000025965 78 6 -0.000063006 0.000013842 -0.000045129 79 7 0.000004658 -0.000141386 0.000128351 80 6 0.000076015 -0.000183903 -0.000236502 81 6 -0.000138615 -0.000068433 0.000357106 82 6 0.000115655 0.000125875 -0.000170113 83 6 -0.000060430 -0.000055861 0.000030739 84 6 -0.000102337 0.000146846 -0.000020053 85 6 0.000060516 0.000021500 0.000113745 86 6 -0.000049628 -0.000024841 -0.000015270 87 7 0.000320056 0.000294911 0.000131800 88 6 0.000015188 -0.000181941 -0.000148849 89 6 -0.000008734 0.000083747 -0.000011378 90 6 -0.000064451 -0.000046191 0.000083865 91 6 0.000003601 -0.000183739 -0.000083042 92 6 0.000005698 -0.000031173 -0.000001758 93 6 -0.000073608 -0.000002324 -0.000055957 94 6 0.000043697 0.000037161 0.000077175 95 6 0.000028144 0.000022575 0.000036762 96 8 -0.000018479 -0.000083388 -0.000078910 97 8 -0.000037366 0.000007295 -0.000009556 98 1 0.000002564 0.000004573 0.000017193 99 1 0.000000865 0.000007056 -0.000002492 100 1 -0.000004508 -0.000003786 -0.000007471 101 1 0.000117061 -0.000007661 -0.000010136 102 1 0.000081493 -0.000033977 -0.000073892 103 1 -0.000040382 -0.000020898 -0.000017335 104 1 -0.000041775 -0.000020138 -0.000009517 105 1 -0.000024283 0.000041592 -0.000012947 106 1 0.000023654 0.000022635 0.000010420 107 1 -0.000128518 -0.000077915 -0.000012159 108 1 -0.000071091 -0.000037677 -0.000025100 109 1 -0.000026732 0.000057953 0.000010194 110 1 0.000021737 0.000032074 0.000000726 111 1 0.000000717 -0.000007027 -0.000024560 112 1 0.000020390 -0.000012227 -0.000016564 113 1 0.000008289 0.000001757 0.000000324 114 1 -0.000022320 0.000009633 -0.000000490 115 1 0.000016583 -0.000007870 0.000000931 116 1 0.000008504 -0.000000090 0.000003618 117 1 0.000005977 -0.000002625 0.000005610 118 1 -0.000000020 -0.000027740 0.000023127 119 1 -0.000035856 -0.000069084 0.000016141 120 1 0.000005461 -0.000004414 -0.000013679 121 1 0.000009040 -0.000009455 0.000013030 122 1 -0.000020474 -0.000010600 -0.000003588 123 1 0.000003021 0.000007828 -0.000002405 124 1 0.000007214 -0.000010723 0.000008551 125 1 0.000029011 0.000000358 0.000049297 126 1 0.000019366 -0.000010312 0.000010474 127 1 0.000017580 0.000032042 -0.000023800 128 1 0.000016217 -0.000006952 -0.000015564 129 1 -0.000025648 -0.000017357 0.000025496 130 6 -0.000075169 -0.000239276 0.000416182 131 8 0.000131954 -0.000096502 -0.000205936 132 6 0.000263140 0.000399801 0.000092994 133 1 -0.000014197 -0.000109313 0.000003385 134 1 -0.000109427 -0.000086722 -0.000108201 135 1 -0.000039576 -0.000035020 0.000026294 136 7 -0.000176767 0.000152334 0.000133373 137 1 0.000171064 -0.000080410 -0.000088062 138 1 -0.000054216 0.000013903 0.000032806 139 6 -0.000044736 0.000060264 0.000040614 140 8 0.000090389 -0.000057573 -0.000002652 141 6 -0.000068257 0.000044614 0.000047856 142 1 0.000014971 -0.000006836 -0.000005897 143 1 0.000028098 -0.000016287 -0.000005762 144 1 0.000017485 -0.000031500 -0.000037517 145 7 -0.000050083 0.000048842 0.000141483 146 1 0.000034818 0.000030346 -0.000032581 147 1 0.000017390 0.000020744 -0.000004833 148 6 0.000229842 -0.000299385 -0.000285972 149 8 -0.000126996 0.000096643 0.000087446 150 6 -0.000270657 0.000055985 0.000122953 151 1 0.000115276 0.000004493 -0.000023695 152 1 0.000072570 0.000022029 -0.000022650 153 1 0.000015696 0.000037545 -0.000049008 154 7 0.000072134 0.000010198 0.000036117 155 1 -0.000036814 -0.000010678 0.000026337 156 1 0.000017199 0.000008384 0.000010031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357451 RMS 0.000158403 Leave Link 716 at Tue Apr 1 23:10:33 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927938 RMS 0.000369089 Search for a local minimum. Step number 85 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36909D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 DE= -2.86D-05 DEPred=-1.89D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 1.7933D+00 2.8576D-01 Trust test= 1.51D+00 RLast= 9.53D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 ITU= 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 ITU= -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 0 ITU= -1 1 -1 -1 0 Eigenvalues --- 0.00053 0.00091 0.00120 0.00130 0.00217 Eigenvalues --- 0.00233 0.00259 0.00264 0.00268 0.00307 Eigenvalues --- 0.00347 0.00400 0.00415 0.00476 0.00498 Eigenvalues --- 0.00544 0.00576 0.00602 0.00661 0.00703 Eigenvalues --- 0.00712 0.00774 0.00782 0.00805 0.00867 Eigenvalues --- 0.00880 0.00920 0.00972 0.01038 0.01094 Eigenvalues --- 0.01153 0.01219 0.01232 0.01286 0.01325 Eigenvalues --- 0.01365 0.01403 0.01405 0.01412 0.01444 Eigenvalues --- 0.01470 0.01501 0.01532 0.01565 0.01580 Eigenvalues --- 0.01600 0.01615 0.01627 0.01654 0.01687 Eigenvalues --- 0.01714 0.01756 0.01806 0.01886 0.01915 Eigenvalues --- 0.01936 0.01942 0.01968 0.01978 0.01986 Eigenvalues --- 0.02012 0.02027 0.02059 0.02067 0.02078 Eigenvalues --- 0.02113 0.02139 0.02153 0.02158 0.02179 Eigenvalues --- 0.02192 0.02205 0.02245 0.02270 0.02306 Eigenvalues --- 0.02351 0.02420 0.02495 0.02570 0.02620 Eigenvalues --- 0.02818 0.02870 0.02911 0.02989 0.03017 Eigenvalues --- 0.03170 0.03311 0.03404 0.03494 0.03593 Eigenvalues --- 0.03652 0.03734 0.03811 0.03851 0.03926 Eigenvalues --- 0.04100 0.04185 0.04240 0.04362 0.04411 Eigenvalues --- 0.04622 0.04692 0.04746 0.04804 0.04836 Eigenvalues --- 0.04899 0.05004 0.05031 0.05061 0.05079 Eigenvalues --- 0.05178 0.05240 0.05345 0.05351 0.05357 Eigenvalues --- 0.05428 0.05478 0.05599 0.05671 0.05675 Eigenvalues --- 0.05690 0.05706 0.05763 0.05810 0.05863 Eigenvalues --- 0.05981 0.06081 0.06142 0.06271 0.06521 Eigenvalues --- 0.06690 0.06727 0.06824 0.06852 0.06954 Eigenvalues --- 0.06981 0.06998 0.07038 0.07068 0.07074 Eigenvalues --- 0.07083 0.07179 0.07188 0.07195 0.07207 Eigenvalues --- 0.07278 0.07356 0.07464 0.07521 0.07549 Eigenvalues --- 0.07650 0.07767 0.08058 0.08307 0.08404 Eigenvalues --- 0.08970 0.09074 0.09272 0.09460 0.09665 Eigenvalues --- 0.09771 0.09877 0.09952 0.10011 0.10417 Eigenvalues --- 0.10507 0.10965 0.11236 0.11662 0.11708 Eigenvalues --- 0.11869 0.12242 0.12849 0.13040 0.13315 Eigenvalues --- 0.13390 0.13607 0.13668 0.13742 0.13939 Eigenvalues --- 0.14102 0.14295 0.14348 0.14662 0.15286 Eigenvalues --- 0.15383 0.15557 0.15719 0.15789 0.15829 Eigenvalues --- 0.15891 0.15908 0.15918 0.15962 0.15968 Eigenvalues --- 0.15981 0.15989 0.15992 0.15994 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16005 0.16006 0.16006 0.16013 0.16014 Eigenvalues --- 0.16021 0.16027 0.16033 0.16042 0.16057 Eigenvalues --- 0.16084 0.16104 0.16123 0.16134 0.16206 Eigenvalues --- 0.16276 0.16316 0.16388 0.16415 0.16489 Eigenvalues --- 0.16852 0.16962 0.17238 0.17671 0.17881 Eigenvalues --- 0.18027 0.18388 0.18559 0.18863 0.19019 Eigenvalues --- 0.19110 0.19356 0.19425 0.19641 0.20047 Eigenvalues --- 0.20214 0.20523 0.20709 0.20954 0.21365 Eigenvalues --- 0.21704 0.21823 0.22431 0.22632 0.22813 Eigenvalues --- 0.22900 0.22941 0.23094 0.23127 0.23330 Eigenvalues --- 0.23516 0.23565 0.23597 0.23687 0.23732 Eigenvalues --- 0.23796 0.23962 0.24036 0.24221 0.24287 Eigenvalues --- 0.24346 0.24458 0.24595 0.24654 0.24697 Eigenvalues --- 0.24767 0.24845 0.24881 0.24909 0.24929 Eigenvalues --- 0.24951 0.24982 0.24984 0.24989 0.25005 Eigenvalues --- 0.25037 0.25071 0.25112 0.25268 0.25336 Eigenvalues --- 0.25453 0.25820 0.25908 0.26324 0.26547 Eigenvalues --- 0.26733 0.27162 0.27479 0.27612 0.27834 Eigenvalues --- 0.28054 0.28133 0.28319 0.28479 0.28566 Eigenvalues --- 0.28694 0.28723 0.28763 0.29025 0.29756 Eigenvalues --- 0.29873 0.30390 0.30563 0.30624 0.30878 Eigenvalues --- 0.31382 0.31674 0.31836 0.31878 0.32029 Eigenvalues --- 0.32405 0.32471 0.32501 0.32520 0.32734 Eigenvalues --- 0.32881 0.33256 0.33571 0.33755 0.33828 Eigenvalues --- 0.33868 0.33879 0.33905 0.33913 0.33952 Eigenvalues --- 0.33959 0.33964 0.33977 0.33992 0.34010 Eigenvalues --- 0.34022 0.34062 0.34115 0.34150 0.34158 Eigenvalues --- 0.34168 0.34188 0.34212 0.34226 0.34238 Eigenvalues --- 0.34252 0.34274 0.34292 0.34335 0.34338 Eigenvalues --- 0.34343 0.34358 0.34363 0.34374 0.34379 Eigenvalues --- 0.34395 0.34406 0.34419 0.34425 0.34440 Eigenvalues --- 0.34443 0.34450 0.34453 0.34462 0.34500 Eigenvalues --- 0.34507 0.34530 0.34552 0.34565 0.34593 Eigenvalues --- 0.34604 0.34675 0.34693 0.34705 0.34729 Eigenvalues --- 0.34750 0.34859 0.34954 0.34990 0.35183 Eigenvalues --- 0.35349 0.35570 0.35589 0.35633 0.35733 Eigenvalues --- 0.36093 0.36166 0.36316 0.36450 0.37099 Eigenvalues --- 0.37526 0.37564 0.38256 0.38656 0.39292 Eigenvalues --- 0.39538 0.39897 0.40855 0.41288 0.41690 Eigenvalues --- 0.41957 0.42243 0.43191 0.43876 0.44225 Eigenvalues --- 0.44605 0.44752 0.45200 0.45298 0.45381 Eigenvalues --- 0.45463 0.45912 0.45945 0.46005 0.46098 Eigenvalues --- 0.46190 0.46739 0.47022 0.47751 0.48410 Eigenvalues --- 0.48520 0.48665 0.48921 0.49058 0.49303 Eigenvalues --- 0.49998 0.50691 0.51281 0.51355 0.52130 Eigenvalues --- 0.52451 0.52639 0.52958 0.53141 0.54333 Eigenvalues --- 0.55487 0.58549 0.60521 0.66049 0.72270 Eigenvalues --- 0.75575 0.77817 0.78950 0.82685 0.84540 Eigenvalues --- 0.86288 0.88297 0.89813 0.91233 0.91412 Eigenvalues --- 0.92364 0.92702 0.93183 1.48767 2.96331 Eigenvalues --- 5.03985 10.86858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.80251318D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.86D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2903805451D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 4.44D-06 Info= 0 Equed=N FErr= 4.23D-12 BErr= 6.52D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.43677 0.39611 -1.07301 0.17052 -0.13397 RFO-DIIS coefs: 0.09358 0.14937 -0.00567 -0.03588 0.00218 Iteration 1 RMS(Cart)= 0.00677537 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 ITry= 1 IFail=0 DXMaxC= 4.50D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95607 -0.00002 0.00182 -0.00045 0.00137 1.95744 R2 2.74496 0.00059 -0.00094 0.00069 -0.00026 2.74470 R3 2.58532 0.00021 -0.00051 0.00029 -0.00022 2.58510 R4 2.06244 0.00001 0.00006 0.00001 0.00007 2.06251 R5 2.92487 -0.00090 0.00035 -0.00009 0.00027 2.92514 R6 2.93071 -0.00005 -0.00016 -0.00025 -0.00041 2.93030 R7 2.07081 0.00001 0.00018 0.00001 0.00019 2.07100 R8 2.07196 -0.00001 -0.00013 0.00007 -0.00006 2.07191 R9 2.89239 -0.00009 0.00050 -0.00044 0.00006 2.89245 R10 2.06354 0.00001 -0.00004 -0.00006 -0.00010 2.06343 R11 2.05919 -0.00006 0.00013 0.00005 0.00018 2.05937 R12 3.48466 0.00098 -0.00018 0.00006 -0.00012 3.48454 R13 3.45023 0.00001 0.00001 -0.00003 -0.00002 3.45021 R14 4.81232 -0.00027 0.00051 -0.00039 0.00012 4.81244 R15 2.06573 -0.00000 0.00005 0.00000 0.00005 2.06578 R16 2.06392 0.00001 0.00001 -0.00002 -0.00000 2.06392 R17 2.06589 -0.00000 0.00004 -0.00001 0.00003 2.06591 R18 2.32671 0.00024 -0.00079 0.00032 -0.00047 2.32624 R19 2.57533 -0.00013 0.00140 -0.00044 0.00096 2.57630 R20 1.91982 -0.00009 0.00014 -0.00013 0.00002 1.91984 R21 2.76375 -0.00007 0.00012 -0.00001 0.00010 2.76385 R22 2.59871 0.00001 -0.00004 0.00007 0.00003 2.59874 R23 2.06895 -0.00001 0.00000 -0.00002 -0.00002 2.06894 R24 2.91732 0.00003 0.00015 -0.00006 0.00009 2.91741 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-0.04699 D312 3.10796 -0.00026 -0.00056 0.00050 -0.00006 3.10790 D313 3.13293 -0.00013 -0.00229 0.00093 -0.00136 3.13157 D314 0.00310 -0.00031 -0.00020 0.00037 0.00017 0.00328 D315 3.10595 -0.00028 0.00128 0.00028 0.00156 3.10751 D316 -0.03812 -0.00028 0.00082 0.00100 0.00182 -0.03631 D317 -0.00507 -0.00005 0.00077 -0.00003 0.00074 -0.00433 D318 3.13405 -0.00004 0.00031 0.00069 0.00100 3.13504 D319 0.00657 -0.00014 -0.00084 0.00024 -0.00059 0.00598 D320 -3.12616 -0.00023 -0.00068 0.00025 -0.00043 -3.12659 D321 -3.13239 -0.00015 -0.00034 -0.00052 -0.00086 -3.13326 D322 0.01807 -0.00024 -0.00019 -0.00051 -0.00071 0.01736 D323 -0.66064 0.00003 0.00151 0.00033 0.00184 -0.65880 D324 1.42093 0.00005 0.00154 0.00035 0.00189 1.42282 D325 -2.74971 0.00002 0.00140 0.00028 0.00168 -2.74803 D326 2.47789 0.00004 0.00094 0.00122 0.00216 2.48005 D327 -1.72373 0.00005 0.00097 0.00124 0.00221 -1.72152 D328 0.38882 0.00003 0.00083 0.00117 0.00200 0.39082 D329 -3.13593 0.00010 0.00279 -0.00096 0.00183 -3.13410 D330 -0.00628 0.00029 0.00068 -0.00039 0.00028 -0.00599 D331 -0.00274 0.00020 0.00264 -0.00097 0.00168 -0.00106 D332 3.12691 0.00039 0.00053 -0.00040 0.00013 3.12704 D333 -1.13016 -0.00024 0.00183 0.00047 0.00229 -1.12787 D334 0.99727 0.00005 0.00147 0.00053 0.00200 0.99927 D335 3.12124 0.00014 0.00143 0.00031 0.00173 3.12298 D336 2.02180 -0.00035 0.00201 0.00048 0.00248 2.02428 D337 -2.13395 -0.00007 0.00164 0.00054 0.00218 -2.13176 D338 -0.00998 0.00002 0.00160 0.00032 0.00192 -0.00805 D339 1.12785 -0.00008 -0.00042 0.00025 -0.00017 1.12768 D340 -3.07910 -0.00008 -0.00033 0.00018 -0.00015 -3.07925 D341 -0.99263 -0.00007 -0.00031 0.00020 -0.00011 -0.99274 D342 -1.06170 0.00004 -0.00027 0.00013 -0.00014 -1.06185 D343 1.01454 0.00004 -0.00018 0.00005 -0.00013 1.01441 D344 3.10100 0.00005 -0.00015 0.00007 -0.00008 3.10092 D345 3.07866 0.00003 -0.00030 0.00043 0.00013 3.07879 D346 -1.12829 0.00003 -0.00021 0.00035 0.00014 -1.12814 D347 0.95818 0.00003 -0.00018 0.00037 0.00019 0.95837 D348 0.01792 -0.00004 -0.00087 0.00058 -0.00029 0.01763 D349 -3.09189 -0.00005 -0.00019 0.00029 0.00010 -3.09179 D350 3.10494 -0.00010 -0.00100 0.00050 -0.00050 3.10444 D351 -0.00486 -0.00010 -0.00032 0.00021 -0.00011 -0.00497 D352 -0.01002 0.00001 -0.00051 0.00041 -0.00010 -0.01013 D353 3.10053 0.00001 0.00020 0.00005 0.00025 3.10078 D354 -3.09755 0.00008 -0.00042 0.00051 0.00008 -3.09746 D355 0.01300 0.00008 0.00029 0.00015 0.00044 0.01345 D356 -3.11557 0.00007 0.00092 -0.00081 0.00012 -3.11545 D357 0.00060 0.00001 0.00212 -0.00089 0.00122 0.00183 D358 -0.00541 0.00008 0.00023 -0.00050 -0.00028 -0.00569 D359 3.11076 0.00002 0.00142 -0.00059 0.00083 3.11159 D360 0.01271 -0.00003 -0.00004 0.00056 0.00052 0.01323 D361 3.12777 -0.00005 -0.00075 0.00082 0.00008 3.12785 D362 -3.10188 0.00004 -0.00131 0.00067 -0.00066 -3.10254 D363 0.01318 0.00002 -0.00202 0.00093 -0.00110 0.01208 D364 -0.74466 -0.00002 0.00199 -0.00136 0.00063 -0.74403 D365 1.34397 -0.00006 0.00155 -0.00131 0.00024 1.34421 D366 -2.83306 -0.00000 0.00166 -0.00115 0.00051 -2.83256 D367 2.36544 -0.00009 0.00347 -0.00148 0.00200 2.36744 D368 -1.82911 -0.00013 0.00303 -0.00142 0.00161 -1.82750 D369 0.27704 -0.00008 0.00314 -0.00126 0.00188 0.27892 D370 3.09379 -0.00004 0.00057 -0.00083 -0.00026 3.09353 D371 -0.01656 -0.00003 -0.00015 -0.00047 -0.00062 -0.01718 D372 -0.02312 -0.00001 0.00123 -0.00108 0.00015 -0.02296 D373 -3.13347 -0.00001 0.00051 -0.00071 -0.00020 -3.13367 D374 -1.15333 0.00027 0.00138 -0.00031 0.00107 -1.15226 D375 0.99495 0.00015 0.00182 -0.00043 0.00138 0.99634 D376 3.09851 0.00017 0.00198 -0.00049 0.00149 3.10000 D377 1.95752 0.00024 0.00055 -0.00000 0.00055 1.95808 D378 -2.17738 0.00013 0.00099 -0.00013 0.00087 -2.17651 D379 -0.07382 0.00014 0.00116 -0.00019 0.00097 -0.07285 D380 1.15711 -0.00011 -0.00066 0.00063 -0.00003 1.15708 D381 -3.04080 -0.00013 -0.00075 0.00049 -0.00025 -3.04105 D382 -0.95990 -0.00012 -0.00065 0.00055 -0.00009 -0.96000 D383 -1.06129 0.00009 -0.00108 0.00069 -0.00040 -1.06169 D384 1.02398 0.00007 -0.00117 0.00055 -0.00062 1.02336 D385 3.10488 0.00008 -0.00107 0.00061 -0.00046 3.10442 D386 3.10095 0.00005 -0.00125 0.00080 -0.00045 3.10050 D387 -1.09696 0.00004 -0.00133 0.00066 -0.00067 -1.09764 D388 0.98393 0.00005 -0.00123 0.00072 -0.00051 0.98342 D389 0.06507 -0.00001 -0.00050 -0.00033 -0.00083 0.06424 D390 -3.06479 0.00001 0.00021 -0.00083 -0.00061 -3.06540 D391 3.13751 0.00009 -0.00082 0.00068 -0.00015 3.13736 D392 0.00766 0.00011 -0.00011 0.00018 0.00007 0.00772 D393 -0.11850 -0.00028 0.00033 0.00072 0.00106 -0.11744 D394 3.05418 -0.00000 -0.00007 0.00079 0.00072 3.05490 D395 3.09340 -0.00037 0.00068 -0.00030 0.00038 3.09378 D396 -0.01710 -0.00009 0.00028 -0.00024 0.00004 -0.01707 D397 -3.12494 -0.00007 0.00060 -0.00054 0.00006 -3.12488 D398 0.02412 -0.00002 0.00075 -0.00044 0.00031 0.02443 D399 0.00506 -0.00009 -0.00010 -0.00005 -0.00015 0.00490 D400 -3.12907 -0.00004 0.00005 0.00005 0.00010 -3.12898 D401 -0.01465 0.00003 0.00026 -0.00009 0.00017 -0.01448 D402 3.12402 0.00008 0.00103 -0.00055 0.00048 3.12449 D403 3.11906 -0.00002 0.00010 -0.00020 -0.00010 3.11897 D404 -0.02546 0.00003 0.00087 -0.00065 0.00021 -0.02524 D405 -0.98906 -0.00003 0.00069 -0.00001 0.00067 -0.98839 D406 1.10497 -0.00003 0.00070 0.00001 0.00071 1.10568 D407 -3.09011 -0.00004 0.00081 -0.00004 0.00077 -3.08934 D408 2.16168 0.00002 0.00087 0.00011 0.00098 2.16266 D409 -2.02748 0.00003 0.00089 0.00013 0.00102 -2.02646 D410 0.06063 0.00002 0.00100 0.00008 0.00107 0.06171 D411 -3.09034 0.00033 -0.00075 0.00027 -0.00048 -3.09082 D412 0.02045 0.00004 -0.00034 0.00021 -0.00013 0.02032 D413 0.05407 0.00028 -0.00150 0.00071 -0.00078 0.05329 D414 -3.11832 -0.00000 -0.00109 0.00065 -0.00044 -3.11875 D415 1.88818 -0.00002 0.00355 -0.00021 0.00335 1.89152 D416 -2.32278 -0.00003 0.00314 -0.00022 0.00292 -2.31986 D417 -0.27875 -0.00004 0.00356 -0.00041 0.00315 -0.27560 D418 -1.25689 0.00004 0.00447 -0.00075 0.00372 -1.25318 D419 0.81534 0.00003 0.00405 -0.00076 0.00329 0.81863 D420 2.85937 0.00002 0.00447 -0.00095 0.00352 2.86289 D421 1.82896 -0.00003 0.00627 0.00009 0.00636 1.83531 D422 -2.35684 -0.00002 0.00778 0.00014 0.00793 -2.34891 D423 -0.32300 -0.00001 0.00763 0.00029 0.00792 -0.31508 D424 -0.28963 -0.00002 0.00656 0.00020 0.00676 -0.28287 D425 1.80776 -0.00000 0.00807 0.00026 0.00833 1.81609 D426 -2.44158 0.00000 0.00792 0.00040 0.00832 -2.43326 D427 -2.30835 -0.00000 0.00646 0.00032 0.00678 -2.30157 D428 -0.21096 0.00001 0.00797 0.00038 0.00835 -0.20262 D429 1.82288 0.00002 0.00782 0.00052 0.00834 1.83122 D430 -3.05719 -0.00000 -0.00932 0.00062 -0.00870 -3.06590 D431 0.09158 -0.00003 -0.00976 0.00012 -0.00964 0.08194 D432 1.09922 0.00002 -0.01127 0.00076 -0.01051 1.08871 D433 -2.03519 -0.00001 -0.01170 0.00025 -0.01145 -2.04664 D434 -0.87647 0.00000 -0.01060 0.00051 -0.01009 -0.88657 D435 2.27230 -0.00002 -0.01104 0.00001 -0.01103 2.26127 D436 -3.03097 0.00005 -0.00622 -0.00052 -0.00674 -3.03771 D437 -0.94309 -0.00004 -0.00654 -0.00114 -0.00768 -0.95077 D438 1.13542 -0.00002 -0.00700 -0.00081 -0.00781 1.12761 D439 0.10627 0.00007 -0.00694 -0.00054 -0.00748 0.09879 D440 2.19415 -0.00002 -0.00726 -0.00116 -0.00842 2.18573 D441 -2.01052 -0.00000 -0.00772 -0.00083 -0.00856 -2.01907 D442 -2.45469 0.00002 -0.01162 -0.00234 -0.01395 -2.46864 D443 -0.32477 -0.00001 -0.01149 -0.00242 -0.01391 -0.33868 D444 1.78415 -0.00002 -0.01203 -0.00260 -0.01463 1.76952 D445 0.67934 -0.00001 -0.01155 -0.00156 -0.01310 0.66624 D446 2.80926 -0.00003 -0.01142 -0.00164 -0.01306 2.79620 D447 -1.36501 -0.00005 -0.01196 -0.00182 -0.01378 -1.37879 D448 -1.36294 -0.00010 -0.00321 -0.00077 -0.00399 -1.36693 D449 0.73258 -0.00006 -0.00221 -0.00112 -0.00334 0.72924 D450 2.83986 -0.00002 -0.00330 -0.00021 -0.00350 2.83636 D451 1.75362 -0.00001 -0.00493 0.00037 -0.00456 1.74907 D452 -2.43404 0.00003 -0.00393 0.00002 -0.00391 -2.43795 D453 -0.32676 0.00007 -0.00501 0.00094 -0.00407 -0.33083 Item Value Threshold Converged? Maximum Force 0.002928 0.002500 NO RMS Force 0.000369 0.001667 YES Maximum Displacement 0.045026 0.010000 NO RMS Displacement 0.006779 0.006667 NO Predicted change in Energy=-1.843488D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 23:10:34 2025, MaxMem= 4026531840 cpu: 8.0 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.680495 -1.646790 2.793480 2 1 0 16.315339 -2.188994 2.180346 3 6 0 14.910200 -0.610210 2.128866 4 1 0 14.408845 -0.014182 2.893471 5 6 0 15.801005 0.257119 1.206776 6 1 0 16.137743 -0.390729 0.389491 7 1 0 15.173639 1.034867 0.755525 8 6 0 17.089109 0.832683 1.800331 9 1 0 17.525188 0.122936 2.506298 10 1 0 17.808676 0.981657 0.995574 11 16 0 17.030427 2.422573 2.732489 12 6 0 16.191695 3.500197 1.520589 13 1 0 15.140663 3.218116 1.416803 14 1 0 16.258960 4.518916 1.908583 15 1 0 16.694431 3.456672 0.550783 16 6 0 13.801404 -1.182030 1.207942 17 8 0 12.693785 -0.653548 1.111855 18 7 0 21.511020 10.762299 0.006845 19 1 0 21.291286 10.692882 -0.982609 20 6 0 21.230163 9.540487 0.760104 21 1 0 20.242554 9.593989 1.229600 22 6 0 21.297515 8.327326 -0.192314 23 1 0 22.302796 8.253451 -0.620151 24 1 0 21.103521 7.407871 0.367828 25 16 0 20.119814 8.389098 -1.594030 26 6 0 22.221247 9.295097 1.910018 27 8 0 21.827871 8.713327 2.924641 28 7 0 21.332946 9.368774 6.159463 29 1 0 20.359818 9.345093 5.881156 30 6 0 21.790782 8.315424 7.049449 31 1 0 22.037853 8.735788 8.030871 32 6 0 20.719762 7.219531 7.194436 33 1 0 20.540767 6.736862 6.229074 34 1 0 21.088811 6.465515 7.894821 35 16 0 19.113932 7.907940 7.777285 36 6 0 23.100739 7.668297 6.561278 37 8 0 23.951970 7.284804 7.371851 38 7 0 23.218718 7.499264 5.221372 39 1 0 22.584267 7.982160 4.581524 40 6 0 24.444164 6.950342 4.649686 41 1 0 24.820882 6.216150 5.368432 42 6 0 24.205210 6.284169 3.280221 43 1 0 23.888464 7.048700 2.569089 44 1 0 25.176451 5.921782 2.917103 45 6 0 23.198870 5.176857 3.275331 46 7 0 23.507025 3.851680 3.552127 47 1 0 24.417772 3.482726 3.781153 48 6 0 22.368762 3.114586 3.438061 49 1 0 22.318405 2.047199 3.591236 50 7 0 21.351128 3.889400 3.111969 51 6 0 21.852014 5.170251 3.008372 52 1 0 21.214215 6.005135 2.763036 53 6 0 25.461208 8.109796 4.549189 54 8 0 25.651632 8.756023 3.515183 55 26 0 19.437032 3.246000 2.857255 56 6 0 20.382655 0.028391 3.592008 57 6 0 20.004571 2.636957 -0.453457 58 6 0 18.507865 6.470654 2.109124 59 6 0 18.884232 3.839822 6.159546 60 7 0 20.079819 1.653090 1.781968 61 6 0 20.318449 0.385379 2.243796 62 6 0 20.505051 -0.555799 1.135870 63 6 0 20.444904 0.193880 -0.007104 64 6 0 20.182505 1.568806 0.413079 65 6 0 20.557370 -0.294627 -1.422782 66 6 0 20.575955 -2.052755 1.279216 67 6 0 19.189636 -2.689754 1.540052 68 6 0 18.233444 -2.770671 0.323260 69 8 0 18.709377 -2.860545 -0.826502 70 8 0 16.986294 -2.789916 0.629877 71 7 0 19.291576 4.358903 1.152066 72 6 0 19.603968 3.934462 -0.113024 73 6 0 19.426477 5.001639 -1.072087 74 6 0 18.988317 6.097787 -0.356104 75 6 0 18.915886 5.672080 1.037565 76 6 0 19.688847 4.876477 -2.546338 77 6 0 18.632882 7.463384 -0.852799 78 6 0 17.533060 7.498273 -1.923365 79 7 0 18.762174 4.838311 3.928878 80 6 0 18.441152 6.085248 3.448666 81 6 0 18.061624 6.968247 4.531670 82 6 0 18.152976 6.221910 5.687546 83 6 0 18.606945 4.895582 5.284187 84 6 0 17.687170 8.413283 4.361975 85 6 0 17.893967 6.624866 7.106600 86 6 0 16.489229 7.183918 7.376567 87 7 0 19.603931 2.150184 4.540989 88 6 0 19.360539 2.581467 5.817958 89 6 0 19.686327 1.538565 6.784454 90 6 0 20.139833 0.463551 6.070719 91 6 0 20.064163 0.864422 4.660733 92 6 0 19.522212 1.676063 8.269147 93 6 0 20.625618 -0.863958 6.580099 94 6 0 19.677403 -2.064263 6.325925 95 6 0 20.138404 -3.038828 5.179537 96 8 0 19.327883 -3.957081 4.920975 97 8 0 21.264155 -2.803926 4.649990 98 1 0 20.075840 2.537920 8.668727 99 1 0 18.468673 1.814341 8.550249 100 1 0 19.881798 0.782565 8.788133 101 1 0 18.363540 8.915948 3.658504 102 1 0 16.667194 8.536452 3.968759 103 1 0 17.741782 8.954595 5.310933 104 1 0 20.568403 4.251856 -2.739782 105 1 0 18.845930 4.409142 -3.075962 106 1 0 19.874998 5.851852 -3.004695 107 1 0 20.105299 -1.290413 -1.499085 108 1 0 20.034673 0.366603 -2.124258 109 1 0 21.605997 -0.353366 -1.753650 110 1 0 19.588855 -2.669176 7.238802 111 1 0 18.660112 -1.725668 6.097252 112 1 0 16.287842 8.087056 6.794032 113 1 0 15.746454 6.428358 7.098184 114 1 0 16.358348 7.421960 8.439146 115 1 0 17.821400 6.944056 -2.820734 116 1 0 16.629034 7.030939 -1.518205 117 1 0 17.292442 8.528374 -2.213285 118 1 0 19.347421 -3.709144 1.916364 119 1 0 18.691315 -2.170050 2.363662 120 1 0 21.567613 -1.133684 6.084479 121 1 0 20.833838 -0.761994 7.653602 122 1 0 20.987337 -2.491066 0.364066 123 1 0 21.224516 -2.327793 2.119699 124 1 0 18.726503 4.013173 7.218813 125 1 0 18.215768 7.492803 1.890739 126 1 0 20.155954 2.434952 -1.508392 127 1 0 20.698370 -0.986408 3.836557 128 1 0 18.027042 5.756557 7.754133 129 1 0 18.304895 8.086467 -0.017631 130 6 0 15.267502 -2.184951 3.981409 131 8 0 14.370011 -1.693362 4.670008 132 6 0 16.004250 -3.454248 4.388063 133 1 0 15.527477 -3.853769 5.286511 134 1 0 15.946865 -4.197558 3.583355 135 1 0 17.074190 -3.304458 4.589159 136 7 0 14.175844 -2.268361 0.474245 137 1 0 15.157945 -2.567018 0.393738 138 1 0 13.525887 -2.558392 -0.243075 139 6 0 21.329903 11.996139 0.586491 140 8 0 21.204897 12.148124 1.794360 141 6 0 21.304413 13.170435 -0.383185 142 1 0 21.825563 14.015734 0.072760 143 1 0 21.759056 12.938816 -1.351578 144 1 0 20.263838 13.472499 -0.551205 145 7 0 23.505591 9.634345 1.678522 146 1 0 24.237217 9.406787 2.356712 147 1 0 23.738074 10.170446 0.855662 148 6 0 22.058635 10.517346 5.998055 149 8 0 23.195425 10.628343 6.453467 150 6 0 21.374734 11.610835 5.196929 151 1 0 21.430111 11.400883 4.123566 152 1 0 20.315408 11.706785 5.462895 153 1 0 21.884568 12.556206 5.392642 154 7 0 26.107795 8.367400 5.716433 155 1 0 25.675106 8.003403 6.566610 156 1 0 26.555022 9.274287 5.779301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336499 0.0148857 0.0133337 Leave Link 202 at Tue Apr 1 23:10:34 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18748.5023835120 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 23:10:34 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75099 LenP2D= 218302. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1310 1316 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 23:10:38 2025, MaxMem= 4026531840 cpu: 61.7 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 23:10:38 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.001226 -0.003037 -0.001704 Rot= 1.000000 0.000059 0.000039 -0.000024 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98284368246 Leave Link 401 at Tue Apr 1 23:10:48 2025, MaxMem= 4026531840 cpu: 188.4 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88504225902 DIIS: error= 4.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88504225902 IErMin= 1 ErrMin= 4.10D-04 ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.29D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.802 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=2.20D-03 OVMax= 2.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 1.00D+00 E= -5072.88545684264 Delta-E= -0.000414583614 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88545684264 IErMin= 2 ErrMin= 6.55D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 2.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.106D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=5.63D-04 DE=-4.15D-04 OVMax= 1.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 1.00D+00 1.07D+00 E= -5072.88545428736 Delta-E= 0.000002555273 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88545684264 IErMin= 2 ErrMin= 6.55D-05 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 4.39D-06 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: -0.497D-01 0.685D+00 0.365D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.210D-01 0.640D+00 0.381D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=5.26D-04 DE= 2.56D-06 OVMax= 1.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.08D+00 2.99D-01 E= -5072.88546144834 Delta-E= -0.000007160976 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88546144834 IErMin= 2 ErrMin= 6.55D-05 ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 4.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.325D+00 0.297D+00 0.404D+00 Coeff: -0.261D-01 0.325D+00 0.297D+00 0.404D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.59D-04 DE=-7.16D-06 OVMax= 7.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 1.08D+00 4.59D-01 4.33D-01 E= -5072.88546261315 Delta-E= -0.000001164808 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88546261315 IErMin= 5 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.140D+00 0.194D+00 0.386D+00 0.293D+00 Coeff: -0.123D-01 0.140D+00 0.194D+00 0.386D+00 0.293D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=1.69D-04 DE=-1.16D-06 OVMax= 2.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 1.09D+00 4.63D-01 5.28D-01 4.53D-01 E= -5072.88546324793 Delta-E= -0.000000634784 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88546324793 IErMin= 6 ErrMin= 9.23D-06 ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-02 0.490D-01 0.100D+00 0.238D+00 0.241D+00 0.376D+00 Coeff: -0.486D-02 0.490D-01 0.100D+00 0.238D+00 0.241D+00 0.376D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=5.01D-05 DE=-6.35D-07 OVMax= 1.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.09D+00 4.55D-01 6.04D-01 4.53D-01 CP: 4.66D-01 E= -5072.88546332053 Delta-E= -0.000000072596 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88546332053 IErMin= 7 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-03 0.532D-02 0.346D-01 0.101D+00 0.126D+00 0.302D+00 Coeff-Com: 0.432D+00 Coeff: -0.997D-03 0.532D-02 0.346D-01 0.101D+00 0.126D+00 0.302D+00 Coeff: 0.432D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=2.01D-05 DE=-7.26D-08 OVMax= 8.24D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.06D-08 CP: 1.00D+00 1.09D+00 4.67D-01 5.92D-01 4.99D-01 CP: 5.97D-01 5.22D-01 E= -5072.88546334007 Delta-E= -0.000000019547 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88546334007 IErMin= 8 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-03-0.912D-02-0.695D-03 0.122D-01 0.283D-01 0.118D+00 Coeff-Com: 0.299D+00 0.552D+00 Coeff: 0.516D-03-0.912D-02-0.695D-03 0.122D-01 0.283D-01 0.118D+00 Coeff: 0.299D+00 0.552D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.06D-08 MaxDP=1.64D-05 DE=-1.95D-08 OVMax= 3.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.41D-08 CP: 1.00D+00 1.09D+00 4.66D-01 6.00D-01 5.03D-01 CP: 6.19D-01 6.98D-01 9.65D-01 E= -5072.88546334409 Delta-E= -0.000000004016 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88546334409 IErMin= 9 ErrMin= 7.63D-07 ErrMax= 7.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-03-0.529D-02-0.541D-02-0.877D-02-0.496D-02 0.125D-01 Coeff-Com: 0.821D-01 0.273D+00 0.657D+00 Coeff: 0.393D-03-0.529D-02-0.541D-02-0.877D-02-0.496D-02 0.125D-01 Coeff: 0.821D-01 0.273D+00 0.657D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=1.42D-05 DE=-4.02D-09 OVMax= 2.55D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.09D+00 4.66D-01 6.02D-01 5.10D-01 CP: 6.41D-01 7.60D-01 1.23D+00 1.23D+00 E= -5072.88546334505 Delta-E= -0.000000000964 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88546334505 IErMin=10 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.146D-02-0.288D-02-0.114D-01-0.175D-01-0.515D-01 Coeff-Com: -0.102D+00-0.113D+00 0.409D+00 0.889D+00 Coeff: -0.159D-04 0.146D-02-0.288D-02-0.114D-01-0.175D-01-0.515D-01 Coeff: -0.102D+00-0.113D+00 0.409D+00 0.889D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=1.86D-05 DE=-9.64D-10 OVMax= 3.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.09D+00 4.67D-01 6.05D-01 5.16D-01 CP: 6.67D-01 8.41D-01 1.54D+00 1.84D+00 1.21D+00 E= -5072.88546334606 Delta-E= -0.000000001008 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88546334606 IErMin=11 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.385D-02 0.162D-03-0.553D-02-0.125D-01-0.493D-01 Coeff-Com: -0.125D+00-0.226D+00 0.300D-01 0.740D+00 0.645D+00 Coeff: -0.202D-03 0.385D-02 0.162D-03-0.553D-02-0.125D-01-0.493D-01 Coeff: -0.125D+00-0.226D+00 0.300D-01 0.740D+00 0.645D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=1.34D-05 DE=-1.01D-09 OVMax= 2.41D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.09D+00 4.67D-01 6.07D-01 5.21D-01 CP: 6.82D-01 8.94D-01 1.77D+00 2.25D+00 1.80D+00 CP: 7.03D-01 E= -5072.88546334719 Delta-E= -0.000000001124 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88546334719 IErMin=12 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 9.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.263D-02 0.974D-03-0.977D-03-0.457D-02-0.232D-01 Coeff-Com: -0.676D-01-0.145D+00-0.105D+00 0.306D+00 0.520D+00 0.517D+00 Coeff: -0.157D-03 0.263D-02 0.974D-03-0.977D-03-0.457D-02-0.232D-01 Coeff: -0.676D-01-0.145D+00-0.105D+00 0.306D+00 0.520D+00 0.517D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=6.09D-06 DE=-1.12D-09 OVMax= 9.96D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.78D-09 CP: 1.00D+00 1.09D+00 4.67D-01 6.08D-01 5.22D-01 CP: 6.89D-01 9.17D-01 1.86D+00 2.45D+00 1.95D+00 CP: 1.13D+00 6.73D-01 E= -5072.88546334693 Delta-E= 0.000000000255 Rises=F Damp=F DIIS: error= 8.50D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88546334719 IErMin=13 ErrMin= 8.50D-08 ErrMax= 8.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 4.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.697D-03 0.642D-03 0.102D-02 0.661D-03-0.126D-02 Coeff-Com: -0.981D-02-0.362D-01-0.897D-01-0.148D-01 0.187D+00 0.401D+00 Coeff-Com: 0.562D+00 Coeff: -0.512D-04 0.697D-03 0.642D-03 0.102D-02 0.661D-03-0.126D-02 Coeff: -0.981D-02-0.362D-01-0.897D-01-0.148D-01 0.187D+00 0.401D+00 Coeff: 0.562D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.87D-09 MaxDP=3.01D-06 DE= 2.55D-10 OVMax= 3.87D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.97D-09 CP: 1.00D+00 1.09D+00 4.67D-01 6.08D-01 5.23D-01 CP: 6.92D-01 9.27D-01 1.91D+00 2.53D+00 2.08D+00 CP: 1.15D+00 9.60D-01 7.85D-01 E= -5072.88546334727 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88546334727 IErMin=14 ErrMin= 3.21D-08 ErrMax= 3.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-05-0.189D-03 0.154D-03 0.853D-03 0.150D-02 0.485D-02 Coeff-Com: 0.102D-01 0.120D-01-0.314D-01-0.848D-01-0.685D-02 0.130D+00 Coeff-Com: 0.367D+00 0.597D+00 Coeff: 0.414D-05-0.189D-03 0.154D-03 0.853D-03 0.150D-02 0.485D-02 Coeff: 0.102D-01 0.120D-01-0.314D-01-0.848D-01-0.685D-02 0.130D+00 Coeff: 0.367D+00 0.597D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=1.30D-06 DE=-3.42D-10 OVMax= 1.70D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.48D-09 CP: 1.00D+00 1.09D+00 4.67D-01 6.08D-01 5.23D-01 CP: 6.93D-01 9.30D-01 1.92D+00 2.56D+00 2.11D+00 CP: 1.23D+00 1.02D+00 9.99D-01 9.72D-01 E= -5072.88546334654 Delta-E= 0.000000000731 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88546334727 IErMin=15 ErrMin= 1.74D-08 ErrMax= 1.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.250D-03-0.406D-04 0.297D-03 0.746D-03 0.305D-02 Coeff-Com: 0.790D-02 0.142D-01 0.798D-03-0.453D-01-0.424D-01-0.933D-02 Coeff-Com: 0.934D-01 0.334D+00 0.643D+00 Coeff: 0.128D-04-0.250D-03-0.406D-04 0.297D-03 0.746D-03 0.305D-02 Coeff: 0.790D-02 0.142D-01 0.798D-03-0.453D-01-0.424D-01-0.933D-02 Coeff: 0.934D-01 0.334D+00 0.643D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.56D-09 MaxDP=7.10D-07 DE= 7.31D-10 OVMax= 8.81D-07 SCF Done: E(RB3LYP) = -5072.88546335 A.U. after 15 cycles NFock= 15 Conv=0.16D-08 -V/T= 2.0158 KE= 4.994051750435D+03 PE=-4.948031038551D+04 EE= 2.066487078822D+04 Leave Link 502 at Tue Apr 1 23:16:34 2025, MaxMem= 4026531840 cpu: 6203.7 elap: 345.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:16:34 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75099 LenP2D= 218302. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:16:35 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:16:35 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 23:17:53 2025, MaxMem= 4026531840 cpu: 1417.5 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89783904D+01 1.06448447D+00-1.31762994D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001289152 0.000026827 -0.000671446 2 1 -0.000308427 -0.000001853 0.000228929 3 6 -0.000957763 0.000095111 -0.001265093 4 1 0.000036940 -0.000033022 0.000037764 5 6 0.000354703 -0.000206252 0.001011851 6 1 -0.000039652 0.000026231 -0.000034803 7 1 0.000045025 0.000013395 -0.000071928 8 6 -0.000359622 0.000006351 -0.000481455 9 1 0.000052028 -0.000013556 -0.000016403 10 1 -0.000089143 0.000039443 -0.000005871 11 16 0.000133575 0.000547132 -0.000291886 12 6 -0.000057189 0.000072004 0.000066799 13 1 0.000006668 -0.000015814 0.000034934 14 1 -0.000017635 0.000008115 -0.000011876 15 1 0.000005049 0.000002466 0.000006397 16 6 0.000554959 -0.000632266 -0.000311562 17 8 -0.000382392 0.000307938 0.000064286 18 7 -0.000167444 -0.000184159 -0.000133225 19 1 0.000126823 0.000072307 0.000066415 20 6 -0.000015343 0.000057148 -0.000051243 21 1 0.000043709 0.000023836 0.000036181 22 6 -0.000120055 0.000065536 0.000056342 23 1 -0.000005259 -0.000026349 -0.000009938 24 1 0.000005624 -0.000034119 0.000011814 25 16 -0.000101711 0.000000017 -0.000001908 26 6 0.000095542 -0.000225097 -0.000116293 27 8 0.000004788 -0.000000826 0.000205247 28 7 -0.000212206 -0.000037797 0.000224437 29 1 0.000076705 -0.000019331 -0.000086816 30 6 0.000098902 0.000082881 -0.000018018 31 1 0.000061085 0.000009409 -0.000047216 32 6 0.000115920 -0.000031501 0.000027817 33 1 -0.000016545 0.000010289 -0.000012629 34 1 -0.000003408 0.000037430 -0.000008890 35 16 -0.000077972 -0.000028152 -0.000012331 36 6 -0.000201804 -0.000030089 -0.000014928 37 8 0.000081519 -0.000018400 0.000042179 38 7 0.000064212 0.000144342 -0.000087418 39 1 -0.000062057 -0.000013297 -0.000014194 40 6 0.000069547 -0.000047485 0.000022391 41 1 -0.000017791 0.000010155 -0.000005038 42 6 -0.000023350 -0.000027692 0.000066437 43 1 0.000008837 0.000029911 -0.000044890 44 1 0.000010706 0.000008536 0.000003822 45 6 -0.000088537 0.000093446 -0.000029096 46 7 0.000019716 -0.000102756 0.000017509 47 1 0.000009256 0.000019323 -0.000010183 48 6 0.000051133 0.000099165 0.000037562 49 1 -0.000018190 -0.000006668 -0.000027273 50 7 -0.000002194 -0.000202955 -0.000074289 51 6 0.000018580 0.000073082 0.000042612 52 1 0.000004800 -0.000007182 -0.000029574 53 6 -0.000100057 -0.000043902 -0.000150273 54 8 -0.000041587 0.000007254 0.000023704 55 26 -0.000100956 -0.000291698 0.000290998 56 6 -0.000039398 0.000082532 0.000064675 57 6 -0.000065839 0.000058721 -0.000031993 58 6 -0.000098920 0.000091179 0.000208267 59 6 -0.000030767 0.000217539 0.000064451 60 7 -0.000177460 0.000030623 0.000018679 61 6 0.000040184 -0.000150241 -0.000107273 62 6 -0.000085328 0.000034365 0.000121813 63 6 -0.000108693 0.000343137 -0.000015252 64 6 0.000236496 -0.000084896 0.000015805 65 6 0.000275353 -0.000075981 -0.000028447 66 6 -0.000169842 0.000156840 -0.000069918 67 6 0.000169196 -0.000412670 0.000157239 68 6 -0.000094582 0.000157577 0.000079957 69 8 -0.000003246 0.000149659 -0.000063180 70 8 -0.000134103 0.000245017 0.000830052 71 7 0.000090266 0.000089479 0.000137640 72 6 -0.000022531 -0.000013896 0.000008044 73 6 0.000138941 -0.000149364 -0.000014550 74 6 -0.000036849 -0.000080006 0.000055548 75 6 -0.000103968 0.000023418 -0.000346517 76 6 -0.000027899 0.000027016 -0.000000306 77 6 0.000180696 0.000146100 -0.000007189 78 6 -0.000056296 0.000017260 -0.000032975 79 7 -0.000012288 -0.000152641 0.000154088 80 6 0.000194950 -0.000256975 -0.000442531 81 6 -0.000234136 -0.000046104 0.000526434 82 6 0.000172959 0.000248896 -0.000262799 83 6 -0.000090353 -0.000140803 0.000009610 84 6 -0.000054121 0.000185213 -0.000117265 85 6 0.000052249 -0.000011413 0.000169382 86 6 -0.000046733 0.000001115 -0.000044120 87 7 0.000253589 0.000365040 0.000120188 88 6 0.000075623 -0.000265958 -0.000155401 89 6 -0.000049871 0.000131269 0.000030556 90 6 -0.000071967 -0.000043478 0.000028812 91 6 0.000045846 -0.000274465 -0.000056047 92 6 0.000013583 -0.000037108 0.000005781 93 6 -0.000050797 -0.000048156 -0.000025860 94 6 -0.000020938 0.000112208 0.000020001 95 6 0.000091369 -0.000085706 -0.000021799 96 8 -0.000029269 -0.000006563 -0.000060421 97 8 -0.000082310 0.000035425 0.000004069 98 1 0.000001503 0.000000853 0.000013000 99 1 0.000004338 0.000007117 -0.000005960 100 1 -0.000010003 0.000001234 -0.000012119 101 1 0.000094419 -0.000047464 0.000022923 102 1 0.000071857 -0.000015770 -0.000046371 103 1 -0.000073250 -0.000029254 0.000015793 104 1 -0.000032779 -0.000019200 -0.000013139 105 1 -0.000020896 0.000031811 -0.000006501 106 1 0.000020571 0.000015563 0.000018070 107 1 -0.000144304 -0.000079544 -0.000031479 108 1 -0.000083827 -0.000058427 0.000011578 109 1 -0.000023954 0.000039272 0.000006094 110 1 0.000040949 0.000028146 0.000038027 111 1 0.000017171 -0.000016632 -0.000009754 112 1 0.000029734 -0.000019274 -0.000007027 113 1 0.000002900 -0.000004445 0.000013074 114 1 -0.000022014 0.000007401 -0.000006856 115 1 0.000015315 -0.000013082 -0.000000332 116 1 0.000008075 -0.000004142 0.000003027 117 1 0.000011026 -0.000013197 0.000010123 118 1 -0.000042585 -0.000027760 0.000030773 119 1 -0.000052528 -0.000073130 -0.000006761 120 1 0.000008101 0.000003615 -0.000008374 121 1 0.000019843 0.000001923 0.000008054 122 1 0.000010359 -0.000009451 0.000012469 123 1 0.000010453 0.000004527 0.000000923 124 1 0.000010210 -0.000019373 -0.000002369 125 1 0.000036782 -0.000018527 0.000047216 126 1 0.000035529 -0.000022823 -0.000008709 127 1 0.000006192 0.000028644 -0.000024394 128 1 -0.000011942 -0.000009320 -0.000031816 129 1 -0.000011396 -0.000011663 0.000016290 130 6 -0.000126943 -0.000305563 0.000618011 131 8 0.000268724 -0.000093100 -0.000270011 132 6 0.000170973 0.000222974 -0.000006616 133 1 -0.000018314 -0.000116658 -0.000001296 134 1 -0.000112744 -0.000060795 -0.000055066 135 1 -0.000013750 0.000048940 0.000032870 136 7 -0.000421226 0.000421885 0.000212984 137 1 0.000412990 -0.000165849 -0.000071890 138 1 -0.000137040 -0.000007930 0.000040381 139 6 -0.000092254 0.000098565 0.000043410 140 8 0.000106859 -0.000061218 -0.000026693 141 6 -0.000062976 0.000030449 0.000073088 142 1 0.000023504 0.000001257 -0.000017542 143 1 0.000032946 -0.000009756 -0.000009975 144 1 0.000024985 -0.000040860 -0.000030347 145 7 -0.000123092 0.000095227 0.000185035 146 1 0.000068875 0.000008712 -0.000080244 147 1 0.000036296 0.000007233 -0.000016001 148 6 0.000290854 -0.000236848 -0.000270640 149 8 -0.000156360 0.000085242 0.000022579 150 6 -0.000249813 0.000020499 0.000218541 151 1 0.000090986 -0.000009060 -0.000045150 152 1 0.000099524 0.000015413 -0.000073121 153 1 0.000030592 0.000048003 -0.000043508 154 7 0.000092276 0.000022729 0.000069329 155 1 -0.000056202 -0.000007828 0.000035613 156 1 0.000004479 0.000010643 0.000015098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289152 RMS 0.000173094 Leave Link 716 at Tue Apr 1 23:17:54 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568159 RMS 0.000335958 Search for a local minimum. Step number 86 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33596D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 DE= -2.56D-05 DEPred=-1.84D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 1.7933D+00 2.4316D-01 Trust test= 1.39D+00 RLast= 8.11D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 1 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 ITU= 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 1 ITU= 0 -1 1 -1 -1 0 Eigenvalues --- 0.00052 0.00089 0.00120 0.00130 0.00191 Eigenvalues --- 0.00232 0.00254 0.00259 0.00268 0.00310 Eigenvalues --- 0.00345 0.00405 0.00413 0.00476 0.00482 Eigenvalues --- 0.00542 0.00579 0.00603 0.00661 0.00702 Eigenvalues --- 0.00714 0.00781 0.00782 0.00806 0.00867 Eigenvalues --- 0.00882 0.00890 0.00988 0.01037 0.01102 Eigenvalues --- 0.01152 0.01221 0.01230 0.01289 0.01318 Eigenvalues --- 0.01369 0.01404 0.01408 0.01411 0.01442 Eigenvalues --- 0.01465 0.01501 0.01534 0.01564 0.01574 Eigenvalues --- 0.01599 0.01613 0.01628 0.01653 0.01688 Eigenvalues --- 0.01715 0.01766 0.01800 0.01883 0.01916 Eigenvalues --- 0.01936 0.01948 0.01970 0.01977 0.01986 Eigenvalues --- 0.02014 0.02028 0.02059 0.02070 0.02078 Eigenvalues --- 0.02117 0.02138 0.02154 0.02163 0.02174 Eigenvalues --- 0.02193 0.02214 0.02253 0.02269 0.02299 Eigenvalues --- 0.02353 0.02419 0.02494 0.02571 0.02628 Eigenvalues --- 0.02817 0.02871 0.02910 0.02988 0.03025 Eigenvalues --- 0.03167 0.03313 0.03405 0.03499 0.03577 Eigenvalues --- 0.03645 0.03735 0.03799 0.03843 0.03921 Eigenvalues --- 0.04099 0.04175 0.04236 0.04362 0.04412 Eigenvalues --- 0.04621 0.04691 0.04744 0.04803 0.04847 Eigenvalues --- 0.04903 0.05009 0.05036 0.05057 0.05081 Eigenvalues --- 0.05182 0.05235 0.05346 0.05355 0.05360 Eigenvalues --- 0.05427 0.05482 0.05599 0.05671 0.05675 Eigenvalues --- 0.05694 0.05708 0.05764 0.05811 0.05856 Eigenvalues --- 0.05982 0.06101 0.06141 0.06270 0.06524 Eigenvalues --- 0.06658 0.06710 0.06827 0.06854 0.06958 Eigenvalues --- 0.06982 0.06995 0.07048 0.07071 0.07074 Eigenvalues --- 0.07080 0.07179 0.07187 0.07193 0.07203 Eigenvalues --- 0.07277 0.07341 0.07458 0.07519 0.07558 Eigenvalues --- 0.07655 0.07790 0.08056 0.08316 0.08412 Eigenvalues --- 0.08841 0.09033 0.09275 0.09343 0.09670 Eigenvalues --- 0.09773 0.09877 0.09957 0.10022 0.10424 Eigenvalues --- 0.10506 0.10960 0.11237 0.11661 0.11707 Eigenvalues --- 0.11859 0.12249 0.12833 0.13038 0.13311 Eigenvalues --- 0.13394 0.13594 0.13668 0.13748 0.13933 Eigenvalues --- 0.14048 0.14286 0.14321 0.14688 0.15280 Eigenvalues --- 0.15352 0.15532 0.15754 0.15770 0.15814 Eigenvalues --- 0.15880 0.15909 0.15919 0.15965 0.15972 Eigenvalues --- 0.15976 0.15983 0.15991 0.15994 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16005 0.16007 0.16012 0.16014 Eigenvalues --- 0.16022 0.16028 0.16030 0.16054 0.16059 Eigenvalues --- 0.16080 0.16097 0.16113 0.16134 0.16202 Eigenvalues --- 0.16256 0.16319 0.16380 0.16447 0.16488 Eigenvalues --- 0.16921 0.16983 0.17227 0.17721 0.17881 Eigenvalues --- 0.18033 0.18373 0.18589 0.18871 0.19046 Eigenvalues --- 0.19114 0.19289 0.19426 0.19640 0.20046 Eigenvalues --- 0.20184 0.20487 0.20728 0.20956 0.21350 Eigenvalues --- 0.21703 0.21852 0.22436 0.22634 0.22794 Eigenvalues --- 0.22891 0.22942 0.23102 0.23126 0.23310 Eigenvalues --- 0.23498 0.23558 0.23607 0.23693 0.23730 Eigenvalues --- 0.23797 0.23964 0.24039 0.24229 0.24303 Eigenvalues --- 0.24347 0.24452 0.24593 0.24677 0.24708 Eigenvalues --- 0.24774 0.24863 0.24882 0.24911 0.24931 Eigenvalues --- 0.24954 0.24976 0.24983 0.24991 0.25001 Eigenvalues --- 0.25026 0.25073 0.25123 0.25238 0.25338 Eigenvalues --- 0.25433 0.25814 0.25994 0.26326 0.26512 Eigenvalues --- 0.26684 0.27184 0.27483 0.27592 0.27814 Eigenvalues --- 0.27949 0.28131 0.28344 0.28472 0.28569 Eigenvalues --- 0.28670 0.28723 0.28756 0.29021 0.29796 Eigenvalues --- 0.29875 0.30220 0.30558 0.30597 0.30852 Eigenvalues --- 0.31379 0.31668 0.31835 0.31877 0.32075 Eigenvalues --- 0.32399 0.32464 0.32491 0.32520 0.32736 Eigenvalues --- 0.32859 0.33315 0.33537 0.33748 0.33812 Eigenvalues --- 0.33868 0.33873 0.33905 0.33912 0.33951 Eigenvalues --- 0.33954 0.33964 0.33977 0.33996 0.34010 Eigenvalues --- 0.34028 0.34064 0.34114 0.34147 0.34162 Eigenvalues --- 0.34168 0.34188 0.34212 0.34226 0.34239 Eigenvalues --- 0.34253 0.34274 0.34293 0.34336 0.34339 Eigenvalues --- 0.34344 0.34360 0.34363 0.34373 0.34380 Eigenvalues --- 0.34404 0.34412 0.34421 0.34425 0.34438 Eigenvalues --- 0.34443 0.34450 0.34452 0.34461 0.34495 Eigenvalues --- 0.34507 0.34531 0.34561 0.34568 0.34594 Eigenvalues --- 0.34604 0.34675 0.34676 0.34704 0.34729 Eigenvalues --- 0.34750 0.34870 0.34941 0.34973 0.35184 Eigenvalues --- 0.35348 0.35571 0.35590 0.35621 0.35745 Eigenvalues --- 0.35987 0.36146 0.36312 0.36405 0.37099 Eigenvalues --- 0.37453 0.37568 0.38153 0.38656 0.39293 Eigenvalues --- 0.39491 0.39801 0.40856 0.41183 0.41692 Eigenvalues --- 0.41974 0.42236 0.43141 0.43869 0.44213 Eigenvalues --- 0.44687 0.44912 0.45201 0.45370 0.45451 Eigenvalues --- 0.45478 0.45896 0.45945 0.46004 0.46104 Eigenvalues --- 0.46249 0.46783 0.47450 0.47771 0.48415 Eigenvalues --- 0.48568 0.48645 0.48954 0.49054 0.49308 Eigenvalues --- 0.50027 0.50635 0.51271 0.51368 0.52127 Eigenvalues --- 0.52503 0.52641 0.53153 0.53193 0.54337 Eigenvalues --- 0.55484 0.58549 0.61343 0.67051 0.72423 Eigenvalues --- 0.75556 0.78010 0.78874 0.82700 0.84525 Eigenvalues --- 0.86120 0.88263 0.89828 0.91223 0.91628 Eigenvalues --- 0.92385 0.93182 0.93782 1.48761 2.83633 Eigenvalues --- 4.95914 9.02802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.17803766D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.56D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3228806827D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 3.00D-06 Info= 0 Equed=N FErr= 9.25D-12 BErr= 7.88D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.94276 -0.50779 -0.47345 -0.49663 0.40667 RFO-DIIS coefs: 0.44093 -0.30031 -0.12802 0.11240 0.00343 Iteration 1 RMS(Cart)= 0.00810705 RMS(Int)= 0.00002238 Iteration 2 RMS(Cart)= 0.00007115 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 ITry= 1 IFail=0 DXMaxC= 5.34D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95744 -0.00032 0.00168 -0.00048 0.00120 1.95864 R2 2.74470 0.00075 -0.00010 0.00065 0.00055 2.74526 R3 2.58510 0.00034 -0.00020 0.00036 0.00016 2.58526 R4 2.06251 -0.00001 0.00013 -0.00008 0.00006 2.06256 R5 2.92514 -0.00083 0.00009 -0.00017 -0.00008 2.92506 R6 2.93030 0.00005 -0.00071 0.00015 -0.00056 2.92974 R7 2.07100 -0.00000 0.00024 0.00000 0.00024 2.07124 R8 2.07191 0.00001 -0.00009 0.00009 0.00000 2.07191 R9 2.89245 -0.00015 0.00005 -0.00034 -0.00029 2.89216 R10 2.06343 0.00002 -0.00018 0.00003 -0.00015 2.06328 R11 2.05937 -0.00005 0.00025 -0.00002 0.00023 2.05960 R12 3.48454 0.00090 -0.00013 0.00027 0.00015 3.48469 R13 3.45021 0.00000 -0.00003 0.00002 -0.00001 3.45020 R14 4.81244 -0.00028 -0.00012 -0.00032 -0.00043 4.81201 R15 2.06578 -0.00001 0.00008 -0.00004 0.00004 2.06582 R16 2.06392 0.00000 -0.00003 0.00003 0.00000 2.06392 R17 2.06591 -0.00000 0.00003 -0.00001 0.00002 2.06594 R18 2.32624 0.00047 -0.00049 0.00031 -0.00017 2.32607 R19 2.57630 -0.00033 0.00083 -0.00038 0.00045 2.57674 R20 1.91984 -0.00010 -0.00000 -0.00011 -0.00011 1.91973 R21 2.76385 -0.00006 0.00008 -0.00003 0.00005 2.76390 R22 2.59874 0.00003 0.00001 0.00001 0.00003 2.59876 R23 2.06894 -0.00002 -0.00003 -0.00001 -0.00005 2.06889 R24 2.91741 -0.00002 0.00008 -0.00015 -0.00007 2.91734 R25 2.90598 0.00020 -0.00009 0.00012 0.00003 2.90601 R26 2.06931 0.00000 -0.00002 0.00003 0.00001 2.06932 R27 2.06732 0.00003 0.00000 0.00001 0.00002 2.06734 R28 3.46166 0.00014 0.00012 0.00001 0.00013 3.46178 R29 3.59413 -0.00023 -0.00121 -0.00028 -0.00149 3.59264 R30 2.33185 0.00017 -0.00000 0.00004 0.00004 2.33188 R31 2.54813 -0.00001 0.00002 -0.00004 -0.00002 2.54811 R32 1.91320 -0.00005 0.00031 -0.00007 0.00024 1.91344 R33 2.74579 -0.00006 -0.00008 0.00001 -0.00007 2.74572 R34 2.58547 0.00001 0.00032 0.00015 0.00047 2.58594 R35 2.07090 -0.00002 0.00011 -0.00003 0.00008 2.07098 R36 2.90864 -0.00000 0.00008 0.00003 0.00012 2.90876 R37 2.91108 -0.00020 -0.00028 -0.00015 -0.00042 2.91066 R38 2.06744 0.00001 -0.00001 -0.00001 -0.00001 2.06743 R39 2.06601 -0.00003 -0.00003 -0.00004 -0.00006 2.06595 R40 3.48054 0.00004 0.00008 0.00015 0.00023 3.48077 R41 3.57773 -0.00004 -0.00025 0.00006 -0.00019 3.57755 R42 2.33646 0.00009 0.00007 0.00007 0.00014 2.33660 R43 2.56184 -0.00003 0.00010 -0.00005 0.00006 2.56190 R44 1.93189 0.00004 0.00003 -0.00001 0.00003 1.93192 R45 2.75787 -0.00010 -0.00006 0.00000 -0.00005 2.75782 R46 2.06798 -0.00002 0.00003 -0.00002 0.00000 2.06798 R47 2.91307 -0.00010 0.00021 -0.00005 0.00015 2.91323 R48 2.92072 -0.00007 0.00011 -0.00005 0.00006 2.92078 R49 2.06192 0.00005 -0.00009 0.00004 -0.00005 2.06187 R50 2.07568 0.00001 -0.00002 0.00001 -0.00001 2.07567 R51 2.82758 -0.00002 0.00003 -0.00001 0.00003 2.82760 R52 2.62371 0.00008 -0.00001 0.00006 0.00005 2.62376 R53 2.59473 -0.00010 0.00007 -0.00004 0.00004 2.59477 R54 1.90670 -0.00000 -0.00001 0.00000 -0.00001 1.90669 R55 2.57167 0.00003 0.00002 -0.00005 -0.00002 2.57164 R56 2.03995 0.00000 -0.00001 0.00000 -0.00001 2.03995 R57 2.49433 -0.00000 0.00006 -0.00001 0.00005 2.49439 R58 2.60631 0.00002 -0.00011 0.00008 -0.00003 2.60628 R59 3.84623 -0.00003 -0.00046 0.00008 -0.00038 3.84586 R60 2.03881 -0.00000 0.00004 -0.00001 0.00003 2.03884 R61 2.33214 -0.00002 0.00010 -0.00004 0.00006 2.33220 R62 2.56815 0.00013 -0.00026 0.00014 -0.00012 2.56803 R63 3.82957 -0.00055 0.00009 -0.00019 -0.00010 3.82947 R64 3.85772 -0.00017 -0.00002 0.00013 0.00011 3.85782 R65 3.84468 -0.00004 0.00032 -0.00035 -0.00003 3.84465 R66 3.80940 0.00020 -0.00023 0.00010 -0.00013 3.80926 R67 2.63834 -0.00029 0.00002 -0.00000 0.00002 2.63836 R68 2.63382 -0.00064 0.00013 -0.00015 -0.00002 2.63380 R69 2.06084 -0.00003 -0.00001 0.00002 0.00001 2.06085 R70 2.62086 0.00028 -0.00015 0.00009 -0.00006 2.62080 R71 2.64555 0.00031 0.00017 -0.00004 0.00013 2.64568 R72 2.04982 0.00002 -0.00009 0.00002 -0.00008 2.04974 R73 2.64051 -0.00000 -0.00045 0.00017 -0.00028 2.64023 R74 2.63707 -0.00024 0.00039 -0.00018 0.00021 2.63728 R75 2.05085 -0.00004 0.00006 -0.00005 0.00002 2.05087 R76 2.64411 -0.00015 0.00016 -0.00010 0.00006 2.64417 R77 2.62325 0.00012 -0.00024 0.00014 -0.00010 2.62315 R78 2.05014 -0.00001 0.00006 -0.00001 0.00004 2.05018 R79 2.58921 -0.00011 -0.00001 -0.00001 -0.00002 2.58920 R80 2.59898 -0.00016 -0.00008 0.00001 -0.00007 2.59891 R81 2.76968 -0.00122 0.00022 -0.00023 -0.00001 2.76967 R82 2.58556 0.00045 -0.00022 0.00013 -0.00008 2.58548 R83 2.84493 -0.00011 -0.00004 0.00002 -0.00001 2.84492 R84 2.76174 0.00027 0.00011 -0.00009 0.00001 2.76175 R85 2.83801 0.00010 -0.00000 0.00006 0.00006 2.83807 R86 2.07163 0.00013 -0.00005 0.00003 -0.00002 2.07161 R87 2.07225 -0.00000 0.00012 -0.00004 0.00008 2.07233 R88 2.08088 -0.00003 0.00003 -0.00004 -0.00002 2.08086 R89 2.92492 0.00030 0.00024 -0.00017 0.00007 2.92499 R90 2.06910 -0.00000 -0.00003 0.00001 -0.00002 2.06908 R91 2.07241 0.00001 -0.00002 0.00003 0.00001 2.07242 R92 2.92843 -0.00055 0.00012 -0.00017 -0.00005 2.92838 R93 2.07497 0.00003 0.00000 0.00002 0.00002 2.07499 R94 2.06729 -0.00002 -0.00001 -0.00003 -0.00004 2.06724 R95 2.35765 0.00005 0.00010 -0.00008 0.00002 2.35767 R96 2.42723 0.00032 -0.00007 -0.00001 -0.00008 2.42714 R97 2.58982 0.00016 -0.00023 0.00006 -0.00017 2.58964 R98 2.59016 -0.00024 0.00037 -0.00007 0.00030 2.59046 R99 2.73206 0.00016 0.00026 -0.00004 0.00022 2.73228 R100 2.60902 0.00017 -0.00003 0.00004 0.00001 2.60903 R101 2.83957 -0.00001 0.00005 -0.00004 0.00002 2.83959 R102 2.75718 -0.00038 -0.00012 -0.00015 -0.00026 2.75692 R103 2.82695 -0.00006 0.00018 0.00005 0.00024 2.82719 R104 2.07112 -0.00001 -0.00012 0.00001 -0.00012 2.07100 R105 2.07820 0.00001 0.00003 0.00001 0.00004 2.07823 R106 2.06672 0.00001 0.00009 0.00000 0.00010 2.06682 R107 2.90117 0.00003 0.00021 0.00003 0.00023 2.90140 R108 2.06431 0.00001 0.00008 -0.00001 0.00007 2.06439 R109 2.06626 0.00001 0.00003 0.00000 0.00003 2.06629 R110 2.06994 -0.00000 -0.00002 -0.00000 -0.00002 2.06991 R111 2.07273 -0.00002 0.00004 -0.00002 0.00002 2.07275 R112 2.59692 -0.00007 0.00012 -0.00008 0.00005 2.59697 R113 2.58018 -0.00001 0.00000 0.00001 0.00001 2.58019 R114 2.73627 0.00014 -0.00067 0.00039 -0.00029 2.73599 R115 2.60578 -0.00029 0.00035 -0.00023 0.00011 2.60589 R116 2.83908 0.00009 0.00003 0.00007 0.00010 2.83918 R117 2.75663 0.00018 -0.00022 0.00012 -0.00010 2.75653 R118 2.83029 0.00001 -0.00004 0.00005 0.00001 2.83030 R119 2.07442 0.00002 0.00036 -0.00007 0.00028 2.07470 R120 2.07882 -0.00005 -0.00006 -0.00001 -0.00008 2.07874 R121 2.06709 -0.00000 -0.00015 0.00002 -0.00013 2.06696 R122 2.90226 0.00002 0.00004 0.00001 0.00005 2.90231 R123 2.06229 -0.00001 0.00004 -0.00002 0.00001 2.06230 R124 2.06626 -0.00002 0.00010 -0.00005 0.00005 2.06631 R125 2.07016 -0.00000 -0.00003 0.00001 -0.00002 2.07014 R126 2.07256 -0.00000 0.00002 -0.00001 0.00001 2.07257 R127 2.58823 0.00008 0.00019 -0.00012 0.00007 2.58830 R128 2.59060 -0.00019 -0.00036 0.00014 -0.00022 2.59038 R129 2.75660 -0.00000 0.00014 -0.00005 0.00009 2.75669 R130 2.58467 -0.00004 -0.00015 0.00003 -0.00012 2.58455 R131 2.83469 -0.00000 0.00002 -0.00001 0.00001 2.83470 R132 2.77377 -0.00011 0.00026 -0.00009 0.00017 2.77394 R133 2.83946 -0.00004 -0.00027 0.00001 -0.00027 2.83919 R134 2.07781 0.00001 0.00003 -0.00000 0.00002 2.07783 R135 2.07705 -0.00001 0.00002 -0.00001 0.00002 2.07707 R136 2.06749 -0.00001 0.00004 -0.00001 0.00002 2.06751 R137 2.93026 -0.00006 0.00027 -0.00015 0.00012 2.93039 R138 2.07504 0.00001 0.00011 -0.00003 0.00008 2.07512 R139 2.07540 0.00001 -0.00003 0.00004 0.00000 2.07540 R140 2.97385 0.00009 0.00005 0.00023 0.00028 2.97413 R141 2.07621 0.00001 -0.00034 0.00008 -0.00027 2.07594 R142 2.07166 -0.00002 0.00017 -0.00004 0.00013 2.07179 R143 2.36555 0.00004 0.00008 -0.00008 -0.00001 2.36554 R144 2.39251 -0.00007 0.00011 -0.00001 0.00010 2.39261 R145 2.33082 -0.00038 0.00017 -0.00013 0.00005 2.33087 R146 2.87790 -0.00007 -0.00017 -0.00000 -0.00017 2.87772 R147 2.06503 0.00005 -0.00003 0.00003 0.00000 2.06503 R148 2.07299 0.00009 0.00042 -0.00008 0.00033 2.07332 R149 2.07668 -0.00000 -0.00042 -0.00004 -0.00046 2.07622 R150 1.94578 0.00045 -0.00121 0.00059 -0.00062 1.94516 R151 1.90957 0.00006 -0.00010 0.00007 -0.00003 1.90954 R152 2.31264 -0.00004 -0.00000 -0.00003 -0.00003 2.31261 R153 2.87828 -0.00003 0.00003 -0.00005 -0.00002 2.87825 R154 2.06492 0.00001 -0.00012 -0.00004 -0.00015 2.06477 R155 2.06848 0.00002 0.00002 0.00004 0.00006 2.06854 R156 2.07205 -0.00003 0.00011 0.00000 0.00011 2.07215 R157 1.93363 -0.00001 0.00006 0.00001 0.00007 1.93369 R158 1.90717 0.00003 0.00000 0.00002 0.00002 1.90720 R159 2.32368 -0.00013 -0.00008 -0.00005 -0.00013 2.32355 R160 2.86917 0.00004 0.00031 -0.00015 0.00016 2.86933 R161 2.06945 0.00005 -0.00005 0.00010 0.00006 2.06950 R162 2.07192 -0.00011 0.00013 -0.00011 0.00003 2.07194 R163 2.06314 0.00005 -0.00009 -0.00001 -0.00010 2.06304 R164 1.92948 0.00006 -0.00004 0.00007 0.00003 1.92951 R165 1.91452 0.00001 -0.00002 0.00000 -0.00001 1.91450 A1 2.01281 -0.00018 -0.00204 0.00069 -0.00141 2.01141 A2 2.08647 -0.00039 0.00015 -0.00147 -0.00138 2.08509 A3 2.11532 0.00059 -0.00220 0.00008 -0.00218 2.11315 A4 1.88893 0.00049 0.00115 -0.00064 0.00051 1.88944 A5 1.94687 -0.00154 -0.00067 0.00000 -0.00067 1.94620 A6 1.96905 0.00043 0.00049 0.00059 0.00108 1.97013 A7 1.95593 0.00031 -0.00072 -0.00000 -0.00072 1.95520 A8 1.86395 -0.00038 -0.00027 -0.00014 -0.00041 1.86353 A9 1.83832 0.00075 -0.00002 0.00022 0.00021 1.83853 A10 1.86485 -0.00069 -0.00058 0.00029 -0.00028 1.86457 A11 1.88951 0.00052 0.00012 0.00000 0.00012 1.88964 A12 2.05330 0.00030 0.00122 0.00012 0.00134 2.05464 A13 1.86316 0.00001 0.00099 -0.00062 0.00037 1.86353 A14 1.82647 0.00009 -0.00143 0.00017 -0.00126 1.82521 A15 1.95455 -0.00030 -0.00038 -0.00003 -0.00040 1.95414 A16 1.92025 -0.00077 -0.00040 -0.00004 -0.00044 1.91981 A17 1.89728 -0.00058 -0.00035 -0.00020 -0.00055 1.89672 A18 2.08688 0.00257 0.00077 0.00060 0.00137 2.08825 A19 1.87822 0.00030 0.00018 -0.00014 0.00004 1.87826 A20 1.81967 -0.00024 -0.00007 0.00001 -0.00007 1.81960 A21 1.85090 -0.00142 -0.00013 -0.00029 -0.00042 1.85048 A22 1.75990 -0.00011 -0.00083 0.00011 -0.00071 1.75918 A23 1.84781 -0.00240 0.00080 -0.00092 -0.00012 1.84768 A24 1.85022 0.00101 0.00006 0.00061 0.00067 1.85089 A25 1.93093 -0.00006 -0.00010 -0.00013 -0.00023 1.93070 A26 1.86130 0.00004 0.00037 0.00014 0.00051 1.86181 A27 1.93273 0.00000 -0.00039 0.00003 -0.00036 1.93237 A28 1.91094 -0.00000 0.00026 -0.00009 0.00017 1.91112 A29 1.92585 0.00003 -0.00016 0.00006 -0.00010 1.92575 A30 1.90070 -0.00001 0.00005 -0.00001 0.00004 1.90074 A31 2.13109 -0.00037 0.00069 -0.00073 -0.00003 2.13105 A32 2.00101 0.00039 -0.00039 0.00067 0.00028 2.00129 A33 2.14982 -0.00002 -0.00031 0.00003 -0.00028 2.14954 A34 1.98557 0.00012 0.00017 0.00042 0.00059 1.98617 A35 2.03011 0.00001 -0.00028 0.00008 -0.00020 2.02992 A36 2.10267 -0.00011 -0.00023 0.00013 -0.00010 2.10257 A37 1.93185 0.00001 -0.00014 -0.00002 -0.00016 1.93169 A38 1.90747 0.00003 -0.00008 -0.00009 -0.00017 1.90730 A39 1.97650 -0.00002 -0.00014 -0.00002 -0.00016 1.97634 A40 1.92017 0.00002 -0.00009 0.00018 0.00009 1.92026 A41 1.84263 -0.00002 -0.00001 -0.00014 -0.00014 1.84249 A42 1.88368 -0.00001 0.00048 0.00010 0.00057 1.88425 A43 1.91145 -0.00006 0.00011 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Maximum Force 0.002568 0.002500 NO RMS Force 0.000336 0.001667 YES Maximum Displacement 0.053441 0.010000 NO RMS Displacement 0.008118 0.006667 NO Predicted change in Energy=-2.062734D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 23:17:54 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.689322 -1.636679 2.792429 2 1 0 16.324952 -2.176782 2.177185 3 6 0 14.910792 -0.606218 2.127255 4 1 0 14.408291 -0.010535 2.891418 5 6 0 15.794676 0.263849 1.201161 6 1 0 16.129071 -0.383103 0.382034 7 1 0 15.163163 1.040298 0.753470 8 6 0 17.085055 0.842453 1.786364 9 1 0 17.532905 0.128869 2.480876 10 1 0 17.794893 1.003019 0.975058 11 16 0 17.028409 2.423588 2.733573 12 6 0 16.185560 3.511118 1.533445 13 1 0 15.134702 3.228356 1.429528 14 1 0 16.252351 4.526575 1.929982 15 1 0 16.686176 3.476515 0.562171 16 6 0 13.802455 -1.185340 1.210855 17 8 0 12.693980 -0.659297 1.112462 18 7 0 21.521820 10.758119 0.000973 19 1 0 21.303973 10.688840 -0.988848 20 6 0 21.236544 9.537718 0.754911 21 1 0 20.249326 9.595391 1.224678 22 6 0 21.298773 8.324077 -0.197187 23 1 0 22.302403 8.248465 -0.628595 24 1 0 21.105187 7.405073 0.363854 25 16 0 20.115975 8.387795 -1.594605 26 6 0 22.226917 9.289539 1.904859 27 8 0 21.831478 8.709723 2.919821 28 7 0 21.326944 9.366006 6.153713 29 1 0 20.351618 9.341356 5.882819 30 6 0 21.788209 8.318058 7.048236 31 1 0 22.036221 8.743445 8.027300 32 6 0 20.719785 7.220507 7.200336 33 1 0 20.540217 6.732898 6.237576 34 1 0 21.091481 6.470887 7.903981 35 16 0 19.113012 7.908082 7.781958 36 6 0 23.098313 7.671120 6.560915 37 8 0 23.949780 7.289754 7.372353 38 7 0 23.216668 7.500130 5.221260 39 1 0 22.582786 7.982706 4.580583 40 6 0 24.442387 6.950108 4.651294 41 1 0 24.818103 6.216695 5.371363 42 6 0 24.205162 6.281870 3.282443 43 1 0 23.891241 7.045536 2.569169 44 1 0 25.176805 5.917445 2.922469 45 6 0 23.197700 5.175562 3.277070 46 7 0 23.505201 3.849813 3.551991 47 1 0 24.415778 3.480179 3.780583 48 6 0 22.366241 3.113712 3.438628 49 1 0 22.315280 2.046178 3.590548 50 7 0 21.348881 3.889627 3.114183 51 6 0 21.850594 5.170190 3.011249 52 1 0 21.213365 6.005744 2.766640 53 6 0 25.460518 8.108580 4.549992 54 8 0 25.652374 8.753386 3.515325 55 26 0 19.435013 3.246102 2.859661 56 6 0 20.380820 0.028240 3.593198 57 6 0 20.000097 2.637695 -0.451511 58 6 0 18.508331 6.471979 2.113165 59 6 0 18.882659 3.838669 6.162334 60 7 0 20.076674 1.653306 1.783632 61 6 0 20.316746 0.385749 2.245107 62 6 0 20.505841 -0.554616 1.136921 63 6 0 20.444715 0.195349 -0.005760 64 6 0 20.180193 1.569763 0.414796 65 6 0 20.559535 -0.292755 -1.421423 66 6 0 20.581777 -2.051360 1.279833 67 6 0 19.198284 -2.694349 1.541204 68 6 0 18.239437 -2.769089 0.326141 69 8 0 18.713608 -2.859980 -0.824278 70 8 0 16.992608 -2.783498 0.634146 71 7 0 19.288754 4.359624 1.154878 72 6 0 19.598986 3.934988 -0.110579 73 6 0 19.420467 5.002293 -1.069484 74 6 0 18.984886 6.098907 -0.352630 75 6 0 18.914227 5.673356 1.041031 76 6 0 19.678187 4.877024 -2.544555 77 6 0 18.630481 7.465125 -0.848732 78 6 0 17.527571 7.501139 -1.916257 79 7 0 18.761020 4.838149 3.932190 80 6 0 18.441664 6.085779 3.452596 81 6 0 18.063285 6.968674 4.535884 82 6 0 18.153559 6.221708 5.691510 83 6 0 18.605937 4.895082 5.287534 84 6 0 17.691516 8.414402 4.365714 85 6 0 17.894425 6.624145 7.110696 86 6 0 16.488906 7.181457 7.380362 87 7 0 19.602791 2.149908 4.542979 88 6 0 19.358550 2.580393 5.820092 89 6 0 19.683416 1.536684 6.786098 90 6 0 20.136637 0.461896 6.071970 91 6 0 20.061875 0.863807 4.662138 92 6 0 19.518545 1.673105 8.270813 93 6 0 20.622076 -0.866181 6.579785 94 6 0 19.675873 -2.067070 6.320521 95 6 0 20.145972 -3.043915 5.179578 96 8 0 19.342059 -3.968687 4.923649 97 8 0 21.270681 -2.803414 4.650200 98 1 0 20.072133 2.534517 8.671441 99 1 0 18.464885 1.811359 8.551510 100 1 0 19.877731 0.779098 8.789223 101 1 0 18.374782 8.917423 3.668959 102 1 0 16.675386 8.538986 3.963216 103 1 0 17.738214 8.954211 5.315872 104 1 0 20.552209 4.245810 -2.741307 105 1 0 18.830148 4.417281 -3.072689 106 1 0 19.870633 5.851695 -3.001928 107 1 0 20.110068 -1.289686 -1.498044 108 1 0 20.035489 0.366915 -2.123424 109 1 0 21.608578 -0.348252 -1.751501 110 1 0 19.578149 -2.669817 7.233725 111 1 0 18.660907 -1.728363 6.081581 112 1 0 16.286598 8.084126 6.797365 113 1 0 15.747218 6.424900 7.101841 114 1 0 16.357310 7.419689 8.442815 115 1 0 17.812808 6.946098 -2.814126 116 1 0 16.624049 7.035250 -1.508353 117 1 0 17.287603 8.531452 -2.206011 118 1 0 19.361062 -3.716135 1.908826 119 1 0 18.701345 -2.182144 2.370299 120 1 0 21.565518 -1.133872 6.085728 121 1 0 20.827584 -0.766604 7.654036 122 1 0 20.993964 -2.487814 0.364167 123 1 0 21.232000 -2.324466 2.119665 124 1 0 18.724893 4.011469 7.221708 125 1 0 18.217930 7.494843 1.895829 126 1 0 20.150724 2.435865 -1.506546 127 1 0 20.697686 -0.986282 3.837424 128 1 0 18.028475 5.755794 7.757984 129 1 0 18.305500 8.088689 -0.012699 130 6 0 15.273026 -2.182928 3.975603 131 8 0 14.367580 -1.700936 4.660607 132 6 0 16.015484 -3.449105 4.381251 133 1 0 15.541584 -3.850728 5.280282 134 1 0 15.958059 -4.192380 3.576272 135 1 0 17.085351 -3.297688 4.580177 136 7 0 14.178109 -2.275170 0.482546 137 1 0 15.160993 -2.569738 0.400719 138 1 0 13.529189 -2.567667 -0.234690 139 6 0 21.343088 11.992914 0.579360 140 8 0 21.217453 12.146100 1.786996 141 6 0 21.319712 13.166032 -0.391773 142 1 0 21.829098 14.015677 0.069168 143 1 0 21.787335 12.936274 -1.354446 144 1 0 20.278875 13.459697 -0.572909 145 7 0 23.512354 9.624368 1.673060 146 1 0 24.242361 9.398863 2.353729 147 1 0 23.745577 10.163063 0.852091 148 6 0 22.047353 10.518182 5.992246 149 8 0 23.183621 10.634304 6.447495 150 6 0 21.358822 11.607642 5.189439 151 1 0 21.414684 11.395284 4.116544 152 1 0 20.299328 11.700091 5.456028 153 1 0 21.865452 12.555226 5.382453 154 7 0 26.107094 8.366535 5.717093 155 1 0 25.673756 8.003985 6.567576 156 1 0 26.556933 9.272194 5.778889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336421 0.0148885 0.0133373 Leave Link 202 at Tue Apr 1 23:17:54 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18749.0938811603 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 23:17:54 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75101 LenP2D= 218302. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1310 1316 1317 1319 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 23:17:58 2025, MaxMem= 4026531840 cpu: 61.7 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 23:17:58 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000787 -0.003585 -0.000441 Rot= 1.000000 0.000051 0.000023 -0.000034 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98279520526 Leave Link 401 at Tue Apr 1 23:18:08 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88492695510 DIIS: error= 4.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88492695510 IErMin= 1 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 3.04D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.803 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=2.79D-03 OVMax= 2.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -5072.88548896184 Delta-E= -0.000562006739 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88548896184 IErMin= 2 ErrMin= 7.38D-05 ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 3.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-01 0.106D+01 Coeff: -0.602D-01 0.106D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=6.31D-04 DE=-5.62D-04 OVMax= 1.09D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 1.00D+00 1.07D+00 E= -5072.88548791228 Delta-E= 0.000001049557 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88548896184 IErMin= 2 ErrMin= 7.38D-05 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 5.59D-06 IDIUse=3 WtCom= 4.07D-01 WtEn= 5.93D-01 Coeff-Com: -0.493D-01 0.670D+00 0.379D+00 Coeff-En: 0.000D+00 0.541D+00 0.459D+00 Coeff: -0.201D-01 0.594D+00 0.426D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=6.45D-04 DE= 1.05D-06 OVMax= 1.10D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.08D+00 3.21D-01 E= -5072.88549481070 Delta-E= -0.000006898423 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88549481070 IErMin= 2 ErrMin= 7.38D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 5.59D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.251D-01 0.310D+00 0.330D+00 0.385D+00 Coeff-En: 0.000D+00 0.000D+00 0.262D+00 0.738D+00 Coeff: -0.250D-01 0.310D+00 0.330D+00 0.385D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.17D-04 DE=-6.90D-06 OVMax= 6.66D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.08D+00 4.94D-01 4.48D-01 E= -5072.88549657589 Delta-E= -0.000001765187 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88549657589 IErMin= 5 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.135D+00 0.227D+00 0.372D+00 0.278D+00 Coeff: -0.120D-01 0.135D+00 0.227D+00 0.372D+00 0.278D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=1.92D-04 DE=-1.77D-06 OVMax= 3.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.37D-07 CP: 1.00D+00 1.09D+00 4.99D-01 5.41D-01 4.26D-01 E= -5072.88549743829 Delta-E= -0.000000862397 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88549743829 IErMin= 6 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.363D-01 0.105D+00 0.208D+00 0.218D+00 0.436D+00 Coeff: -0.380D-02 0.363D-01 0.105D+00 0.208D+00 0.218D+00 0.436D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=4.77D-05 DE=-8.62D-07 OVMax= 1.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.09D+00 5.02D-01 5.93D-01 4.45D-01 CP: 5.65D-01 E= -5072.88549750011 Delta-E= -0.000000061824 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88549750011 IErMin= 7 ErrMin= 5.08D-06 ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-03 0.291D-02 0.393D-01 0.919D-01 0.116D+00 0.325D+00 Coeff-Com: 0.426D+00 Coeff: -0.780D-03 0.291D-02 0.393D-01 0.919D-01 0.116D+00 0.325D+00 Coeff: 0.426D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=2.05D-05 DE=-6.18D-08 OVMax= 1.00D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.09D+00 5.09D-01 5.85D-01 4.88D-01 CP: 6.78D-01 4.47D-01 E= -5072.88549751782 Delta-E= -0.000000017702 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88549751782 IErMin= 8 ErrMin= 2.26D-06 ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.918D-02 0.236D-03 0.128D-01 0.289D-01 0.134D+00 Coeff-Com: 0.348D+00 0.484D+00 Coeff: 0.521D-03-0.918D-02 0.236D-03 0.128D-01 0.289D-01 0.134D+00 Coeff: 0.348D+00 0.484D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.79D-05 DE=-1.77D-08 OVMax= 3.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.09D+00 5.09D-01 5.95D-01 4.87D-01 CP: 6.95D-01 6.99D-01 8.64D-01 E= -5072.88549752532 Delta-E= -0.000000007509 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88549752532 IErMin= 9 ErrMin= 9.48D-07 ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.476D-02-0.656D-02-0.962D-02-0.655D-02 0.593D-02 Coeff-Com: 0.902D-01 0.225D+00 0.706D+00 Coeff: 0.367D-03-0.476D-02-0.656D-02-0.962D-02-0.655D-02 0.593D-02 Coeff: 0.902D-01 0.225D+00 0.706D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=1.78D-05 DE=-7.51D-09 OVMax= 3.43D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.09D+00 5.09D-01 5.97D-01 4.95D-01 CP: 7.25D-01 7.75D-01 1.12D+00 1.26D+00 E= -5072.88549752676 Delta-E= -0.000000001441 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88549752676 IErMin=10 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-04 0.184D-02-0.400D-02-0.122D-01-0.187D-01-0.640D-01 Coeff-Com: -0.124D+00-0.111D+00 0.426D+00 0.906D+00 Coeff: -0.351D-04 0.184D-02-0.400D-02-0.122D-01-0.187D-01-0.640D-01 Coeff: -0.124D+00-0.111D+00 0.426D+00 0.906D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=2.25D-05 DE=-1.44D-09 OVMax= 4.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.09D+00 5.10D-01 6.00D-01 5.03D-01 CP: 7.55D-01 8.73D-01 1.41D+00 1.88D+00 1.24D+00 E= -5072.88549752733 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88549752733 IErMin=11 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.387D-02-0.613D-04-0.519D-02-0.120D-01-0.535D-01 Coeff-Com: -0.142D+00-0.196D+00-0.143D-02 0.706D+00 0.700D+00 Coeff: -0.208D-03 0.387D-02-0.613D-04-0.519D-02-0.120D-01-0.535D-01 Coeff: -0.142D+00-0.196D+00-0.143D-02 0.706D+00 0.700D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=1.62D-05 DE=-5.64D-10 OVMax= 3.10D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.09D+00 5.11D-01 6.02D-01 5.07D-01 CP: 7.75D-01 9.40D-01 1.62D+00 2.31D+00 1.77D+00 CP: 9.42D-01 E= -5072.88549752882 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88549752882 IErMin=12 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.206D-02 0.900D-03-0.493D-03-0.320D-02-0.192D-01 Coeff-Com: -0.622D-01-0.101D+00-0.108D+00 0.235D+00 0.471D+00 0.586D+00 Coeff: -0.126D-03 0.206D-02 0.900D-03-0.493D-03-0.320D-02-0.192D-01 Coeff: -0.622D-01-0.101D+00-0.108D+00 0.235D+00 0.471D+00 0.586D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=5.40D-06 DE=-1.49D-09 OVMax= 1.01D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.63D-09 CP: 1.00D+00 1.09D+00 5.11D-01 6.03D-01 5.08D-01 CP: 7.81D-01 9.63D-01 1.70D+00 2.47D+00 1.91D+00 CP: 1.21D+00 7.05D-01 E= -5072.88549752882 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88549752882 IErMin=13 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 2.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-04 0.563D-03 0.674D-03 0.918D-03 0.649D-03-0.647D-03 Coeff-Com: -0.105D-01-0.261D-01-0.833D-01-0.471D-02 0.178D+00 0.453D+00 Coeff-Com: 0.492D+00 Coeff: -0.430D-04 0.563D-03 0.674D-03 0.918D-03 0.649D-03-0.647D-03 Coeff: -0.105D-01-0.261D-01-0.833D-01-0.471D-02 0.178D+00 0.453D+00 Coeff: 0.492D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.01D-09 MaxDP=2.12D-06 DE= 0.00D+00 OVMax= 3.31D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.27D-09 CP: 1.00D+00 1.09D+00 5.11D-01 6.03D-01 5.09D-01 CP: 7.83D-01 9.70D-01 1.72D+00 2.52D+00 1.99D+00 CP: 1.27D+00 1.01D+00 6.34D-01 E= -5072.88549752905 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88549752905 IErMin=14 ErrMin= 4.91D-08 ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-05-0.141D-03 0.252D-03 0.818D-03 0.136D-02 0.483D-02 Coeff-Com: 0.922D-02 0.791D-02-0.337D-01-0.689D-01 0.526D-02 0.187D+00 Coeff-Com: 0.377D+00 0.510D+00 Coeff: 0.160D-05-0.141D-03 0.252D-03 0.818D-03 0.136D-02 0.483D-02 Coeff: 0.922D-02 0.791D-02-0.337D-01-0.689D-01 0.526D-02 0.187D+00 Coeff: 0.377D+00 0.510D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=1.07D-06 DE=-2.33D-10 OVMax= 1.61D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.70D-09 CP: 1.00D+00 1.09D+00 5.11D-01 6.03D-01 5.09D-01 CP: 7.84D-01 9.73D-01 1.73D+00 2.54D+00 2.01D+00 CP: 1.33D+00 1.04D+00 8.80D-01 8.42D-01 E= -5072.88549752900 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88549752905 IErMin=15 ErrMin= 1.71D-08 ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 3.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.218D-03 0.115D-04 0.325D-03 0.737D-03 0.327D-02 Coeff-Com: 0.839D-02 0.110D-01-0.255D-02-0.429D-01-0.376D-01 0.161D-01 Coeff-Com: 0.128D+00 0.326D+00 0.590D+00 Coeff: 0.108D-04-0.218D-03 0.115D-04 0.325D-03 0.737D-03 0.327D-02 Coeff: 0.839D-02 0.110D-01-0.255D-02-0.429D-01-0.376D-01 0.161D-01 Coeff: 0.128D+00 0.326D+00 0.590D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.66D-09 MaxDP=6.93D-07 DE= 4.73D-11 OVMax= 9.65D-07 SCF Done: E(RB3LYP) = -5072.88549753 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0158 KE= 4.994051889405D+03 PE=-4.948149223558D+04 EE= 2.066546096749D+04 Leave Link 502 at Tue Apr 1 23:23:54 2025, MaxMem= 4026531840 cpu: 6209.9 elap: 345.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:23:54 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75101 LenP2D= 218302. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:23:55 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:23:55 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 23:25:14 2025, MaxMem= 4026531840 cpu: 1414.3 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89899081D+01 1.08240244D+00-1.31837039D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001141070 -0.000023044 -0.000952708 2 1 -0.000359123 0.000091269 0.000500940 3 6 -0.000742621 0.000216734 -0.000945830 4 1 0.000049031 -0.000071674 0.000054633 5 6 0.000331717 -0.000204037 0.000886865 6 1 -0.000048782 0.000080211 -0.000070037 7 1 0.000013047 0.000022278 -0.000107027 8 6 -0.000273877 0.000009492 -0.000418047 9 1 0.000054223 -0.000001384 -0.000005765 10 1 -0.000024814 0.000029027 -0.000000970 11 16 0.000067091 0.000413583 -0.000264463 12 6 -0.000062171 0.000014922 0.000044826 13 1 0.000001144 -0.000015378 0.000035392 14 1 -0.000017562 -0.000003280 -0.000002266 15 1 0.000005199 0.000010210 0.000005467 16 6 0.000569122 -0.000732788 -0.000481478 17 8 -0.000435066 0.000361821 0.000100157 18 7 -0.000140859 -0.000156675 -0.000133248 19 1 0.000098046 0.000060861 0.000059057 20 6 0.000014582 0.000022933 -0.000078530 21 1 0.000034963 0.000010196 0.000031008 22 6 -0.000176157 0.000085955 0.000094818 23 1 -0.000000279 -0.000033614 0.000007943 24 1 0.000001289 -0.000031204 0.000005932 25 16 0.000029743 0.000072791 -0.000053856 26 6 0.000068122 -0.000170217 -0.000100045 27 8 0.000015452 0.000002873 0.000159762 28 7 -0.000362494 0.000041640 0.000345041 29 1 0.000137294 -0.000043984 -0.000146805 30 6 0.000096906 0.000038382 0.000000948 31 1 0.000048250 0.000015023 -0.000061355 32 6 0.000059808 0.000010224 0.000017677 33 1 -0.000003503 -0.000006880 -0.000017895 34 1 0.000003723 0.000027477 -0.000014667 35 16 -0.000049603 -0.000026077 -0.000008179 36 6 -0.000115013 0.000015842 -0.000020246 37 8 0.000060685 -0.000061796 0.000015280 38 7 0.000088612 0.000177150 -0.000016553 39 1 -0.000070815 -0.000059387 -0.000018309 40 6 0.000071025 -0.000081082 -0.000005167 41 1 -0.000013352 0.000017219 -0.000005021 42 6 -0.000018773 -0.000028013 0.000065819 43 1 0.000004695 0.000024571 -0.000038519 44 1 0.000007388 0.000015518 -0.000025283 45 6 -0.000072719 0.000065810 -0.000014306 46 7 -0.000017078 -0.000073919 0.000078925 47 1 0.000010330 0.000010670 -0.000015038 48 6 0.000087973 0.000119879 0.000004086 49 1 -0.000015122 -0.000003040 -0.000016614 50 7 0.000051812 -0.000297442 -0.000107563 51 6 0.000008907 0.000101954 0.000026706 52 1 0.000006515 -0.000018813 -0.000010272 53 6 -0.000062318 -0.000064448 -0.000159424 54 8 -0.000019038 -0.000008295 0.000072533 55 26 -0.000166122 -0.000209892 0.000259520 56 6 -0.000025987 0.000095892 0.000049797 57 6 -0.000055012 0.000101547 0.000000640 58 6 -0.000109759 0.000093925 0.000363291 59 6 -0.000054245 0.000242174 0.000085226 60 7 -0.000099097 0.000065114 0.000048069 61 6 0.000055965 -0.000144875 -0.000119609 62 6 -0.000120009 0.000033337 0.000181973 63 6 -0.000054588 0.000300429 -0.000040704 64 6 0.000121264 -0.000141496 0.000016894 65 6 0.000235087 -0.000023132 -0.000035608 66 6 -0.000193199 0.000096702 -0.000083309 67 6 0.000193475 -0.000248981 0.000095437 68 6 -0.000024266 0.000008875 0.000052756 69 8 -0.000025416 0.000190191 -0.000050822 70 8 -0.000161031 0.000265910 0.000736323 71 7 0.000090871 0.000138905 0.000157632 72 6 -0.000004006 -0.000004092 -0.000095113 73 6 0.000108967 -0.000169108 0.000006517 74 6 -0.000010772 -0.000035572 0.000007076 75 6 -0.000066784 -0.000114898 -0.000374729 76 6 -0.000023900 0.000043076 0.000005434 77 6 0.000030119 0.000050613 0.000030719 78 6 -0.000022506 0.000020012 -0.000014960 79 7 -0.000031656 -0.000119150 0.000133419 80 6 0.000205182 -0.000272999 -0.000534442 81 6 -0.000249636 -0.000006548 0.000550652 82 6 0.000181916 0.000310954 -0.000289938 83 6 -0.000039727 -0.000184254 -0.000001419 84 6 0.000026604 0.000166678 -0.000151087 85 6 0.000019441 -0.000044982 0.000169662 86 6 -0.000026968 0.000033290 -0.000049803 87 7 0.000075711 0.000361598 0.000110265 88 6 0.000133580 -0.000292130 -0.000141555 89 6 -0.000083355 0.000135627 0.000076481 90 6 -0.000054901 -0.000014823 -0.000067066 91 6 0.000105254 -0.000309193 -0.000011840 92 6 0.000016875 -0.000031369 0.000011871 93 6 -0.000015393 -0.000097193 0.000019892 94 6 -0.000061932 0.000146362 -0.000080259 95 6 0.000096588 -0.000183283 -0.000082681 96 8 -0.000040879 0.000083400 -0.000007542 97 8 -0.000088206 0.000100846 0.000052582 98 1 0.000001001 -0.000003636 0.000004997 99 1 0.000006624 0.000006334 -0.000007031 100 1 -0.000014615 0.000006061 -0.000012606 101 1 0.000052259 -0.000056524 0.000048111 102 1 0.000055812 -0.000001561 -0.000022330 103 1 -0.000093437 -0.000028339 0.000033240 104 1 -0.000019024 -0.000015694 -0.000013191 105 1 -0.000010946 0.000020771 -0.000001084 106 1 0.000017278 0.000007062 0.000018332 107 1 -0.000115508 -0.000074998 -0.000039548 108 1 -0.000084400 -0.000051265 0.000041669 109 1 -0.000025194 0.000006053 0.000000460 110 1 0.000053739 0.000008380 0.000065047 111 1 0.000028153 -0.000021078 0.000005915 112 1 0.000024431 -0.000022450 0.000008421 113 1 -0.000000706 -0.000008734 0.000019259 114 1 -0.000015124 0.000002598 -0.000009495 115 1 0.000005632 -0.000009377 0.000000070 116 1 0.000003542 -0.000006179 0.000001404 117 1 0.000012577 -0.000019145 0.000011894 118 1 -0.000070156 -0.000012743 0.000044700 119 1 -0.000067322 -0.000063692 -0.000017083 120 1 0.000014779 0.000011372 -0.000000884 121 1 0.000030203 0.000008846 -0.000002531 122 1 0.000039893 0.000002745 0.000012817 123 1 0.000014472 -0.000003363 0.000000571 124 1 0.000005812 -0.000024585 -0.000013413 125 1 0.000030824 -0.000030908 0.000027375 126 1 0.000041537 -0.000030004 -0.000022574 127 1 -0.000021607 0.000007680 -0.000016555 128 1 -0.000028955 -0.000005795 -0.000032570 129 1 0.000004845 -0.000001450 -0.000003798 130 6 -0.000152018 -0.000306083 0.000701402 131 8 0.000342803 -0.000063811 -0.000282865 132 6 0.000052459 -0.000014990 -0.000068660 133 1 -0.000016607 -0.000096858 -0.000004096 134 1 -0.000082853 -0.000012147 -0.000000580 135 1 0.000016916 0.000122601 0.000020372 136 7 -0.000513000 0.000547462 0.000264908 137 1 0.000590875 -0.000242725 -0.000071970 138 1 -0.000179731 -0.000030677 0.000044030 139 6 -0.000156545 0.000099528 0.000036857 140 8 0.000112388 -0.000049524 -0.000025203 141 6 -0.000038455 0.000023919 0.000079552 142 1 0.000027076 0.000009828 -0.000024163 143 1 0.000033149 -0.000004381 -0.000010662 144 1 0.000027287 -0.000042726 -0.000024058 145 7 -0.000192673 0.000144787 0.000198443 146 1 0.000097996 -0.000003435 -0.000105893 147 1 0.000046988 -0.000019930 -0.000027822 148 6 0.000318671 -0.000258224 -0.000365708 149 8 -0.000166004 0.000109289 0.000009331 150 6 -0.000198295 -0.000065861 0.000239891 151 1 0.000082022 0.000006704 -0.000029555 152 1 0.000101587 0.000034664 -0.000086060 153 1 0.000021184 0.000077735 -0.000016872 154 7 0.000091242 0.000020584 0.000078714 155 1 -0.000056617 -0.000003308 0.000037063 156 1 -0.000010442 0.000013665 0.000016048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141070 RMS 0.000172975 Leave Link 716 at Tue Apr 1 23:25:14 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245002 RMS 0.000293549 Search for a local minimum. Step number 87 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29355D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 DE= -3.42D-05 DEPred=-2.06D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.7933D+00 3.0303D-01 Trust test= 1.66D+00 RLast= 1.01D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 1 ITU= 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 -1 ITU= 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00051 0.00087 0.00120 0.00130 0.00159 Eigenvalues --- 0.00233 0.00251 0.00259 0.00268 0.00308 Eigenvalues --- 0.00342 0.00402 0.00415 0.00468 0.00481 Eigenvalues --- 0.00545 0.00581 0.00613 0.00663 0.00702 Eigenvalues --- 0.00719 0.00774 0.00782 0.00807 0.00842 Eigenvalues --- 0.00877 0.00886 0.00985 0.01042 0.01103 Eigenvalues --- 0.01155 0.01221 0.01232 0.01291 0.01342 Eigenvalues --- 0.01370 0.01400 0.01406 0.01412 0.01444 Eigenvalues --- 0.01479 0.01503 0.01529 0.01565 0.01571 Eigenvalues --- 0.01600 0.01614 0.01628 0.01651 0.01690 Eigenvalues --- 0.01713 0.01757 0.01811 0.01884 0.01914 Eigenvalues --- 0.01937 0.01944 0.01968 0.01977 0.01986 Eigenvalues --- 0.02016 0.02029 0.02059 0.02071 0.02083 Eigenvalues --- 0.02119 0.02140 0.02152 0.02164 0.02184 Eigenvalues --- 0.02195 0.02215 0.02262 0.02278 0.02301 Eigenvalues --- 0.02354 0.02405 0.02494 0.02572 0.02634 Eigenvalues --- 0.02821 0.02871 0.02913 0.02990 0.03028 Eigenvalues --- 0.03166 0.03314 0.03404 0.03480 0.03562 Eigenvalues --- 0.03647 0.03735 0.03792 0.03836 0.03919 Eigenvalues --- 0.04105 0.04164 0.04236 0.04359 0.04414 Eigenvalues --- 0.04621 0.04692 0.04745 0.04806 0.04852 Eigenvalues --- 0.04900 0.05018 0.05042 0.05046 0.05085 Eigenvalues --- 0.05187 0.05221 0.05346 0.05355 0.05358 Eigenvalues --- 0.05425 0.05481 0.05598 0.05671 0.05677 Eigenvalues --- 0.05701 0.05709 0.05763 0.05810 0.05849 Eigenvalues --- 0.05982 0.06105 0.06141 0.06271 0.06524 Eigenvalues --- 0.06647 0.06710 0.06827 0.06851 0.06961 Eigenvalues --- 0.06985 0.06996 0.07062 0.07071 0.07075 Eigenvalues --- 0.07085 0.07179 0.07186 0.07192 0.07200 Eigenvalues --- 0.07281 0.07319 0.07451 0.07516 0.07566 Eigenvalues --- 0.07628 0.07767 0.08050 0.08205 0.08359 Eigenvalues --- 0.08774 0.09022 0.09282 0.09301 0.09674 Eigenvalues --- 0.09773 0.09878 0.09946 0.10016 0.10440 Eigenvalues --- 0.10501 0.10947 0.11240 0.11656 0.11706 Eigenvalues --- 0.11862 0.12249 0.12804 0.13037 0.13297 Eigenvalues --- 0.13398 0.13588 0.13673 0.13732 0.13939 Eigenvalues --- 0.14058 0.14286 0.14315 0.14682 0.15280 Eigenvalues --- 0.15294 0.15514 0.15689 0.15764 0.15811 Eigenvalues --- 0.15860 0.15910 0.15921 0.15960 0.15967 Eigenvalues --- 0.15976 0.15982 0.15992 0.15994 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16005 0.16005 0.16006 0.16011 0.16015 Eigenvalues --- 0.16021 0.16025 0.16029 0.16045 0.16061 Eigenvalues --- 0.16071 0.16093 0.16117 0.16137 0.16201 Eigenvalues --- 0.16245 0.16321 0.16377 0.16485 0.16507 Eigenvalues --- 0.16927 0.17086 0.17268 0.17734 0.17900 Eigenvalues --- 0.18044 0.18412 0.18581 0.18873 0.18984 Eigenvalues --- 0.19127 0.19297 0.19480 0.19649 0.20041 Eigenvalues --- 0.20178 0.20513 0.20733 0.21022 0.21350 Eigenvalues --- 0.21737 0.21883 0.22447 0.22626 0.22786 Eigenvalues --- 0.22895 0.22996 0.23119 0.23128 0.23237 Eigenvalues --- 0.23497 0.23560 0.23612 0.23693 0.23732 Eigenvalues --- 0.23798 0.23964 0.24042 0.24231 0.24292 Eigenvalues --- 0.24342 0.24449 0.24508 0.24684 0.24742 Eigenvalues --- 0.24793 0.24870 0.24882 0.24910 0.24929 Eigenvalues --- 0.24936 0.24967 0.24982 0.24990 0.25009 Eigenvalues --- 0.25021 0.25073 0.25125 0.25227 0.25344 Eigenvalues --- 0.25427 0.25845 0.25963 0.26327 0.26470 Eigenvalues --- 0.26648 0.27223 0.27493 0.27548 0.27812 Eigenvalues --- 0.27880 0.28137 0.28351 0.28462 0.28534 Eigenvalues --- 0.28655 0.28718 0.28752 0.29018 0.29764 Eigenvalues --- 0.29883 0.30176 0.30563 0.30637 0.30844 Eigenvalues --- 0.31374 0.31668 0.31828 0.31875 0.32086 Eigenvalues --- 0.32400 0.32444 0.32482 0.32520 0.32734 Eigenvalues --- 0.32839 0.33384 0.33500 0.33760 0.33796 Eigenvalues --- 0.33867 0.33876 0.33905 0.33912 0.33949 Eigenvalues --- 0.33953 0.33964 0.33978 0.33998 0.34009 Eigenvalues --- 0.34030 0.34065 0.34112 0.34145 0.34165 Eigenvalues --- 0.34168 0.34189 0.34212 0.34225 0.34239 Eigenvalues --- 0.34253 0.34274 0.34292 0.34336 0.34339 Eigenvalues --- 0.34347 0.34356 0.34363 0.34373 0.34380 Eigenvalues --- 0.34405 0.34414 0.34419 0.34428 0.34438 Eigenvalues --- 0.34444 0.34451 0.34452 0.34465 0.34482 Eigenvalues --- 0.34508 0.34530 0.34565 0.34583 0.34603 Eigenvalues --- 0.34609 0.34662 0.34677 0.34704 0.34725 Eigenvalues --- 0.34751 0.34884 0.34934 0.34969 0.35190 Eigenvalues --- 0.35352 0.35558 0.35575 0.35595 0.35709 Eigenvalues --- 0.35829 0.36142 0.36306 0.36375 0.37053 Eigenvalues --- 0.37403 0.37563 0.38096 0.38663 0.39218 Eigenvalues --- 0.39434 0.39673 0.40877 0.41139 0.41699 Eigenvalues --- 0.41977 0.42223 0.43095 0.43880 0.44205 Eigenvalues --- 0.44694 0.44994 0.45204 0.45372 0.45457 Eigenvalues --- 0.45547 0.45901 0.45945 0.46006 0.46106 Eigenvalues --- 0.46309 0.46765 0.47683 0.47997 0.48421 Eigenvalues --- 0.48605 0.48761 0.48992 0.49056 0.49354 Eigenvalues --- 0.50044 0.50591 0.51279 0.51365 0.52125 Eigenvalues --- 0.52547 0.52637 0.53091 0.53386 0.54344 Eigenvalues --- 0.55463 0.58549 0.61573 0.67596 0.73484 Eigenvalues --- 0.75529 0.78210 0.78958 0.82740 0.84443 Eigenvalues --- 0.86030 0.88219 0.89836 0.91206 0.91679 Eigenvalues --- 0.92367 0.93180 0.94080 1.49000 2.68405 Eigenvalues --- 4.86459 7.39846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.95249967D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.42D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4054156990D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.86D-06 Info= 0 Equed=N FErr= 1.87D-11 BErr= 7.07D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.52249 0.37289 -0.73284 -0.39580 -0.18174 RFO-DIIS coefs: 0.25212 0.59571 -0.40309 -0.13801 0.10826 Iteration 1 RMS(Cart)= 0.00912148 RMS(Int)= 0.00003499 Iteration 2 RMS(Cart)= 0.00010778 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000801 ITry= 1 IFail=0 DXMaxC= 6.43D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95864 -0.00056 0.00153 -0.00066 0.00087 1.95951 R2 2.74526 0.00068 0.00055 0.00049 0.00104 2.74629 R3 2.58526 0.00041 0.00009 0.00048 0.00057 2.58583 R4 2.06256 -0.00002 0.00013 -0.00009 0.00003 2.06260 R5 2.92506 -0.00069 -0.00008 -0.00018 -0.00025 2.92481 R6 2.92974 0.00010 -0.00088 0.00013 -0.00075 2.92899 R7 2.07124 -0.00001 0.00027 -0.00001 0.00027 2.07151 R8 2.07191 0.00005 -0.00004 0.00013 0.00009 2.07200 R9 2.89216 -0.00019 -0.00027 -0.00034 -0.00062 2.89154 R10 2.06328 0.00002 -0.00023 0.00004 -0.00019 2.06310 R11 2.05960 -0.00001 0.00029 0.00001 0.00030 2.05990 R12 3.48469 0.00072 0.00005 0.00005 0.00009 3.48478 R13 3.45020 -0.00002 -0.00003 -0.00003 -0.00006 3.45014 R14 4.81201 -0.00029 -0.00047 -0.00041 -0.00088 4.81113 R15 2.06582 -0.00000 0.00007 -0.00002 0.00005 2.06588 R16 2.06392 -0.00001 -0.00003 0.00003 -0.00000 2.06392 R17 2.06594 -0.00000 0.00003 0.00000 0.00003 2.06597 R18 2.32607 0.00054 -0.00025 0.00033 0.00008 2.32615 R19 2.57674 -0.00037 0.00048 -0.00051 -0.00003 2.57672 R20 1.91973 -0.00008 -0.00011 -0.00009 -0.00020 1.91953 R21 2.76390 -0.00004 0.00006 -0.00004 0.00002 2.76393 R22 2.59876 0.00005 0.00004 -0.00002 0.00002 2.59878 R23 2.06889 -0.00002 -0.00005 -0.00001 -0.00006 2.06883 R24 2.91734 -0.00003 -0.00001 -0.00013 -0.00015 2.91720 R25 2.90601 0.00012 0.00002 0.00014 0.00016 2.90617 R26 2.06932 -0.00000 -0.00002 0.00003 0.00001 2.06933 R27 2.06734 0.00003 0.00003 0.00001 0.00003 2.06737 R28 3.46178 0.00003 0.00015 0.00003 0.00018 3.46197 R29 3.59264 -0.00011 -0.00175 0.00004 -0.00171 3.59093 R30 2.33188 0.00013 0.00006 0.00003 0.00009 2.33197 R31 2.54811 -0.00003 -0.00001 -0.00006 -0.00007 2.54804 R32 1.91344 -0.00009 0.00032 -0.00011 0.00020 1.91364 R33 2.74572 -0.00002 -0.00014 -0.00000 -0.00014 2.74558 R34 2.58594 0.00003 0.00050 0.00004 0.00055 2.58648 R35 2.07098 -0.00004 0.00010 -0.00006 0.00004 2.07102 R36 2.90876 0.00001 0.00007 0.00001 0.00008 2.90883 R37 2.91066 -0.00010 -0.00047 0.00001 -0.00046 2.91020 R38 2.06743 0.00002 -0.00000 0.00003 0.00002 2.06745 R39 2.06595 -0.00003 -0.00007 -0.00002 -0.00009 2.06586 R40 3.48077 0.00006 0.00025 0.00003 0.00027 3.48105 R41 3.57755 -0.00001 -0.00034 -0.00008 -0.00042 3.57713 R42 2.33660 0.00007 0.00014 0.00007 0.00020 2.33680 R43 2.56190 -0.00006 0.00013 -0.00010 0.00003 2.56193 R44 1.93192 0.00003 0.00005 -0.00002 0.00004 1.93195 R45 2.75782 -0.00006 -0.00008 0.00004 -0.00003 2.75778 R46 2.06798 -0.00002 0.00001 -0.00002 -0.00001 2.06797 R47 2.91323 -0.00007 0.00021 -0.00011 0.00010 2.91333 R48 2.92078 -0.00007 0.00006 -0.00003 0.00003 2.92081 R49 2.06187 0.00004 -0.00006 0.00004 -0.00002 2.06185 R50 2.07567 0.00001 -0.00001 0.00001 0.00001 2.07568 R51 2.82760 -0.00004 0.00003 -0.00001 0.00001 2.82762 R52 2.62376 0.00002 0.00006 0.00006 0.00011 2.62387 R53 2.59477 -0.00002 0.00004 -0.00005 -0.00001 2.59476 R54 1.90669 0.00000 -0.00001 0.00000 -0.00001 1.90668 R55 2.57164 -0.00005 -0.00000 -0.00004 -0.00004 2.57160 R56 2.03995 0.00000 -0.00001 0.00001 -0.00000 2.03994 R57 2.49439 -0.00000 0.00006 -0.00003 0.00003 2.49442 R58 2.60628 0.00006 -0.00007 0.00008 0.00002 2.60630 R59 3.84586 0.00002 -0.00056 0.00023 -0.00033 3.84553 R60 2.03884 -0.00002 0.00004 -0.00002 0.00002 2.03887 R61 2.33220 -0.00007 0.00010 -0.00005 0.00005 2.33225 R62 2.56803 0.00013 -0.00019 0.00016 -0.00003 2.56800 R63 3.82947 -0.00052 -0.00003 -0.00026 -0.00029 3.82918 R64 3.85782 -0.00007 0.00015 0.00020 0.00034 3.85816 R65 3.84465 -0.00004 -0.00000 -0.00036 -0.00036 3.84429 R66 3.80926 0.00016 -0.00021 0.00016 -0.00005 3.80921 R67 2.63836 -0.00025 0.00005 0.00005 0.00011 2.63847 R68 2.63380 -0.00055 0.00005 -0.00013 -0.00008 2.63372 R69 2.06085 -0.00002 -0.00002 0.00002 0.00000 2.06085 R70 2.62080 0.00023 -0.00012 0.00003 -0.00008 2.62072 R71 2.64568 0.00022 0.00015 -0.00004 0.00011 2.64579 R72 2.04974 0.00003 -0.00009 0.00004 -0.00005 2.04969 R73 2.64023 0.00009 -0.00038 0.00022 -0.00017 2.64006 R74 2.63728 -0.00027 0.00031 -0.00023 0.00007 2.63736 R75 2.05087 -0.00004 0.00003 -0.00004 -0.00000 2.05087 R76 2.64417 -0.00014 0.00009 -0.00014 -0.00004 2.64413 R77 2.62315 0.00013 -0.00014 0.00020 0.00007 2.62322 R78 2.05018 -0.00002 0.00005 -0.00003 0.00003 2.05020 R79 2.58920 -0.00012 -0.00002 -0.00005 -0.00006 2.58913 R80 2.59891 -0.00014 -0.00008 0.00007 -0.00001 2.59890 R81 2.76967 -0.00108 0.00002 -0.00018 -0.00016 2.76951 R82 2.58548 0.00037 -0.00013 0.00010 -0.00002 2.58545 R83 2.84492 -0.00018 -0.00001 -0.00003 -0.00004 2.84488 R84 2.76175 0.00017 -0.00002 -0.00015 -0.00017 2.76158 R85 2.83807 0.00008 0.00008 0.00004 0.00012 2.83819 R86 2.07161 0.00012 0.00003 0.00005 0.00007 2.07168 R87 2.07233 -0.00002 0.00010 -0.00003 0.00007 2.07240 R88 2.08086 -0.00002 -0.00001 -0.00004 -0.00004 2.08082 R89 2.92499 0.00022 0.00018 -0.00025 -0.00007 2.92492 R90 2.06908 0.00000 -0.00002 0.00001 -0.00001 2.06907 R91 2.07242 0.00001 -0.00001 0.00004 0.00004 2.07245 R92 2.92838 -0.00047 0.00004 -0.00014 -0.00010 2.92827 R93 2.07499 0.00002 0.00003 -0.00001 0.00002 2.07501 R94 2.06724 -0.00001 -0.00006 -0.00002 -0.00008 2.06717 R95 2.35767 0.00002 0.00011 -0.00007 0.00004 2.35771 R96 2.42714 0.00033 -0.00015 0.00006 -0.00009 2.42705 R97 2.58964 0.00017 -0.00020 0.00009 -0.00010 2.58954 R98 2.59046 -0.00021 0.00037 -0.00010 0.00027 2.59073 R99 2.73228 0.00008 0.00030 -0.00012 0.00018 2.73246 R100 2.60903 0.00016 0.00002 0.00008 0.00010 2.60913 R101 2.83959 -0.00002 0.00003 -0.00003 0.00000 2.83959 R102 2.75692 -0.00022 -0.00031 -0.00013 -0.00044 2.75647 R103 2.82719 0.00003 0.00030 -0.00000 0.00030 2.82749 R104 2.07100 -0.00000 -0.00016 0.00001 -0.00015 2.07086 R105 2.07823 0.00000 0.00005 0.00000 0.00005 2.07828 R106 2.06682 0.00000 0.00013 0.00000 0.00013 2.06695 R107 2.90140 0.00000 0.00028 -0.00001 0.00027 2.90167 R108 2.06439 -0.00000 0.00010 -0.00002 0.00008 2.06446 R109 2.06629 0.00001 0.00003 -0.00000 0.00003 2.06632 R110 2.06991 0.00000 -0.00004 0.00000 -0.00003 2.06988 R111 2.07275 -0.00002 0.00004 -0.00002 0.00001 2.07277 R112 2.59697 -0.00005 0.00008 -0.00009 -0.00001 2.59696 R113 2.58019 -0.00001 -0.00001 0.00004 0.00003 2.58022 R114 2.73599 0.00022 -0.00044 0.00043 -0.00001 2.73598 R115 2.60589 -0.00030 0.00019 -0.00028 -0.00010 2.60579 R116 2.83918 0.00008 0.00015 0.00004 0.00019 2.83938 R117 2.75653 0.00018 -0.00013 0.00020 0.00007 2.75659 R118 2.83030 0.00001 0.00005 0.00007 0.00012 2.83042 R119 2.07470 -0.00002 0.00041 -0.00008 0.00033 2.07503 R120 2.07874 -0.00004 -0.00012 -0.00001 -0.00013 2.07861 R121 2.06696 0.00001 -0.00019 0.00002 -0.00017 2.06679 R122 2.90231 0.00001 0.00009 -0.00001 0.00008 2.90240 R123 2.06230 -0.00002 0.00002 -0.00003 -0.00001 2.06229 R124 2.06631 -0.00003 0.00008 -0.00003 0.00004 2.06636 R125 2.07014 0.00000 -0.00004 0.00001 -0.00003 2.07011 R126 2.07257 -0.00001 0.00002 -0.00000 0.00002 2.07259 R127 2.58830 0.00006 0.00013 -0.00020 -0.00007 2.58823 R128 2.59038 -0.00014 -0.00029 0.00027 -0.00003 2.59035 R129 2.75669 -0.00001 0.00010 -0.00006 0.00003 2.75673 R130 2.58455 -0.00000 -0.00015 0.00006 -0.00008 2.58446 R131 2.83470 -0.00001 0.00002 -0.00001 0.00001 2.83470 R132 2.77394 -0.00015 0.00026 -0.00010 0.00016 2.77410 R133 2.83919 -0.00005 -0.00034 0.00011 -0.00022 2.83897 R134 2.07783 -0.00000 0.00004 -0.00000 0.00003 2.07787 R135 2.07707 -0.00001 0.00002 -0.00001 0.00001 2.07708 R136 2.06751 -0.00002 0.00003 -0.00002 0.00001 2.06753 R137 2.93039 -0.00009 0.00020 -0.00018 0.00001 2.93040 R138 2.07512 0.00001 0.00013 -0.00002 0.00010 2.07522 R139 2.07540 0.00000 -0.00001 0.00003 0.00002 2.07542 R140 2.97413 0.00002 0.00031 -0.00008 0.00023 2.97435 R141 2.07594 0.00004 -0.00037 0.00014 -0.00022 2.07572 R142 2.07179 -0.00003 0.00016 -0.00007 0.00009 2.07188 R143 2.36554 -0.00003 0.00007 -0.00009 -0.00002 2.36552 R144 2.39261 -0.00008 0.00008 0.00001 0.00009 2.39270 R145 2.33087 -0.00043 0.00004 -0.00016 -0.00013 2.33074 R146 2.87772 -0.00003 -0.00028 0.00008 -0.00021 2.87752 R147 2.06503 0.00004 0.00000 0.00005 0.00005 2.06508 R148 2.07332 0.00001 0.00048 -0.00016 0.00032 2.07364 R149 2.07622 0.00004 -0.00050 -0.00000 -0.00050 2.07572 R150 1.94516 0.00064 -0.00100 0.00076 -0.00024 1.94492 R151 1.90954 0.00009 -0.00005 0.00005 -0.00001 1.90953 R152 2.31261 -0.00004 -0.00002 -0.00002 -0.00004 2.31257 R153 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3.12410 0.00008 -0.00019 -0.00065 -0.00084 3.12326 D403 3.11883 -0.00001 -0.00011 -0.00003 -0.00014 3.11869 D404 -0.02589 0.00004 -0.00066 -0.00052 -0.00118 -0.02708 D405 -0.98827 -0.00003 -0.00005 -0.00036 -0.00041 -0.98868 D406 1.10586 -0.00003 0.00003 -0.00037 -0.00034 1.10552 D407 -3.08916 -0.00004 0.00003 -0.00042 -0.00039 -3.08955 D408 2.16307 0.00002 0.00049 -0.00050 -0.00001 2.16306 D409 -2.02598 0.00002 0.00058 -0.00052 0.00006 -2.02592 D410 0.06218 0.00001 0.00058 -0.00057 0.00001 0.06218 D411 -3.09115 0.00028 -0.00042 0.00034 -0.00008 -3.09122 D412 0.02057 0.00003 0.00009 0.00025 0.00034 0.02091 D413 0.05345 0.00023 0.00011 0.00082 0.00092 0.05438 D414 -3.11802 -0.00002 0.00062 0.00073 0.00134 -3.11667 D415 1.89488 -0.00003 0.00374 -0.00098 0.00276 1.89764 D416 -2.31689 -0.00006 0.00343 -0.00093 0.00250 -2.31438 D417 -0.27256 -0.00005 0.00358 -0.00121 0.00237 -0.27019 D418 -1.25043 0.00004 0.00309 -0.00157 0.00152 -1.24891 D419 0.82100 0.00000 0.00278 -0.00152 0.00127 0.82226 D420 2.86532 0.00002 0.00292 -0.00179 0.00113 2.86645 D421 1.84186 -0.00008 0.00753 -0.00165 0.00588 1.84774 D422 -2.34066 -0.00005 0.00971 -0.00235 0.00737 -2.33329 D423 -0.30685 -0.00004 0.00986 -0.00235 0.00750 -0.29934 D424 -0.27586 -0.00002 0.00795 -0.00162 0.00633 -0.26953 D425 1.82480 0.00001 0.01013 -0.00231 0.00782 1.83262 D426 -2.42457 0.00002 0.01028 -0.00232 0.00796 -2.41661 D427 -2.29448 -0.00005 0.00805 -0.00156 0.00649 -2.28799 D428 -0.19382 -0.00002 0.01023 -0.00225 0.00799 -0.18583 D429 1.83999 -0.00001 0.01038 -0.00226 0.00812 1.84812 D430 -3.07502 0.00004 -0.00976 0.00143 -0.00833 -3.08335 D431 0.07157 -0.00005 -0.01143 0.00154 -0.00989 0.06168 D432 1.07779 0.00007 -0.01216 0.00233 -0.00983 1.06796 D433 -2.05880 -0.00002 -0.01383 0.00244 -0.01139 -2.07020 D434 -0.89712 0.00004 -0.01165 0.00195 -0.00970 -0.90682 D435 2.24947 -0.00006 -0.01332 0.00206 -0.01126 2.23821 D436 -3.04639 0.00002 -0.01097 0.00125 -0.00972 -3.05611 D437 -0.96097 -0.00001 -0.01269 0.00110 -0.01160 -0.97256 D438 1.11755 0.00000 -0.01273 0.00136 -0.01137 1.10618 D439 0.08906 0.00003 -0.01171 0.00054 -0.01117 0.07790 D440 2.17449 0.00000 -0.01344 0.00039 -0.01304 2.16144 D441 -2.03018 0.00001 -0.01348 0.00066 -0.01282 -2.04300 D442 -2.48362 0.00004 -0.01491 -0.00244 -0.01735 -2.50097 D443 -0.35368 0.00001 -0.01491 -0.00252 -0.01743 -0.37111 D444 1.75370 -0.00001 -0.01572 -0.00269 -0.01841 1.73529 D445 0.65232 -0.00002 -0.01297 -0.00305 -0.01602 0.63630 D446 2.78226 -0.00004 -0.01296 -0.00313 -0.01610 2.76616 D447 -1.39355 -0.00006 -0.01378 -0.00330 -0.01708 -1.41062 D448 -1.36456 -0.00010 0.00669 -0.00468 0.00201 -1.36255 D449 0.73171 -0.00007 0.00674 -0.00487 0.00187 0.73357 D450 2.83932 -0.00003 0.00723 -0.00440 0.00283 2.84215 D451 1.74982 -0.00002 0.00464 -0.00328 0.00136 1.75117 D452 -2.43711 0.00001 0.00469 -0.00347 0.00122 -2.43589 D453 -0.32949 0.00006 0.00518 -0.00300 0.00218 -0.32731 Item Value Threshold Converged? Maximum Force 0.002245 0.002500 YES RMS Force 0.000294 0.001667 YES Maximum Displacement 0.064311 0.010000 NO RMS Displacement 0.009136 0.006667 NO Predicted change in Energy=-2.415558D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 23:25:14 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.699188 -1.622450 2.790404 2 1 0 16.335374 -2.161527 2.174060 3 6 0 14.912396 -0.598959 2.122996 4 1 0 14.408670 -0.002905 2.886088 5 6 0 15.789203 0.272809 1.192006 6 1 0 16.120617 -0.373579 0.371038 7 1 0 15.153481 1.047852 0.747727 8 6 0 17.082140 0.854773 1.767291 9 1 0 17.544620 0.136285 2.446844 10 1 0 17.779783 1.030783 0.948435 11 16 0 17.027264 2.423830 2.734572 12 6 0 16.178242 3.523912 1.550386 13 1 0 15.128015 3.238971 1.445747 14 1 0 16.242970 4.534759 1.958864 15 1 0 16.676472 3.502378 0.577491 16 6 0 13.804601 -1.186599 1.212049 17 8 0 12.695359 -0.662608 1.110849 18 7 0 21.531245 10.753553 -0.004541 19 1 0 21.316156 10.684876 -0.994898 20 6 0 21.241290 9.534420 0.749687 21 1 0 20.254537 9.596447 1.219805 22 6 0 21.298142 8.320548 -0.202328 23 1 0 22.299990 8.243354 -0.637597 24 1 0 21.105320 7.401819 0.359462 25 16 0 20.109734 8.386129 -1.595020 26 6 0 22.230926 9.283106 1.899705 27 8 0 21.833309 8.705547 2.915158 28 7 0 21.320043 9.363136 6.147439 29 1 0 20.342842 9.336858 5.883134 30 6 0 21.785280 8.320991 7.046550 31 1 0 22.034600 8.751877 8.022899 32 6 0 20.719913 7.221555 7.206678 33 1 0 20.539650 6.728469 6.246828 34 1 0 21.094833 6.476902 7.913801 35 16 0 19.111996 7.907742 7.787234 36 6 0 23.095450 7.674200 6.559983 37 8 0 23.947414 7.295405 7.372269 38 7 0 23.214406 7.501355 5.220604 39 1 0 22.580747 7.982964 4.578950 40 6 0 24.440471 6.950111 4.652611 41 1 0 24.815113 6.217673 5.374222 42 6 0 24.205230 6.279451 3.284543 43 1 0 23.894204 7.042006 2.568832 44 1 0 25.177390 5.913052 2.927971 45 6 0 23.196848 5.173975 3.278829 46 7 0 23.504051 3.847747 3.552072 47 1 0 24.414568 3.477749 3.780294 48 6 0 22.364659 3.112290 3.439138 49 1 0 22.313364 2.044571 3.589632 50 7 0 21.347333 3.889004 3.116430 51 6 0 21.849471 5.169482 3.014389 52 1 0 21.212545 6.005511 2.770557 53 6 0 25.459527 8.107716 4.550451 54 8 0 25.652546 8.751300 3.515209 55 26 0 19.433628 3.245328 2.862466 56 6 0 20.379316 0.027186 3.594889 57 6 0 19.997207 2.637758 -0.449050 58 6 0 18.509305 6.472249 2.117537 59 6 0 18.881836 3.836806 6.165673 60 7 0 20.074301 1.652728 1.785848 61 6 0 20.315499 0.385260 2.246878 62 6 0 20.507253 -0.554121 1.138426 63 6 0 20.446278 0.196374 -0.003899 64 6 0 20.179555 1.570131 0.417092 65 6 0 20.564199 -0.291564 -1.419431 66 6 0 20.587779 -2.050690 1.280412 67 6 0 19.207174 -2.699417 1.542640 68 6 0 18.244004 -2.765422 0.330562 69 8 0 18.714559 -2.853449 -0.821588 70 8 0 16.998070 -2.776797 0.642093 71 7 0 19.286533 4.359480 1.157950 72 6 0 19.594718 3.934624 -0.107874 73 6 0 19.414504 5.001809 -1.066739 74 6 0 18.980866 6.098730 -0.349082 75 6 0 18.912532 5.673551 1.044566 76 6 0 19.666851 4.876677 -2.542753 77 6 0 18.626524 7.465364 -0.844564 78 6 0 17.520473 7.501617 -1.909031 79 7 0 18.760565 4.836874 3.935961 80 6 0 18.443330 6.085206 3.456800 81 6 0 18.066364 6.968354 4.540368 82 6 0 18.155215 6.220918 5.695741 83 6 0 18.605629 4.893713 5.291342 84 6 0 17.698871 8.415127 4.368901 85 6 0 17.895329 6.622814 7.115011 86 6 0 16.488803 7.178316 7.383410 87 7 0 19.602728 2.149005 4.545534 88 6 0 19.357463 2.578587 5.822715 89 6 0 19.681280 1.534109 6.788270 90 6 0 20.134053 0.459429 6.073780 91 6 0 20.060343 0.862341 4.664091 92 6 0 19.515660 1.669396 8.273009 93 6 0 20.619452 -0.869066 6.580185 94 6 0 19.675153 -2.070689 6.317362 95 6 0 20.153024 -3.049705 5.181352 96 8 0 19.355327 -3.980686 4.928551 97 8 0 21.276149 -2.803384 4.651176 98 1 0 20.069685 2.529977 8.674867 99 1 0 18.461943 1.808219 8.553237 100 1 0 19.873854 0.774580 8.790726 101 1 0 18.393693 8.918574 3.683705 102 1 0 16.689422 8.541934 3.950779 103 1 0 17.731867 8.952536 5.320887 104 1 0 20.533724 4.237064 -2.743537 105 1 0 18.812527 4.426903 -3.069393 106 1 0 19.867626 5.850472 -2.998574 107 1 0 20.115172 -1.288687 -1.496682 108 1 0 20.040784 0.367496 -2.122536 109 1 0 21.613898 -0.345965 -1.747522 110 1 0 19.569943 -2.671210 7.231058 111 1 0 18.662170 -1.732194 6.069644 112 1 0 16.285766 8.080111 6.799274 113 1 0 15.748504 6.420456 7.104799 114 1 0 16.355833 7.417346 8.445523 115 1 0 17.803075 6.945934 -2.807355 116 1 0 16.617846 7.036475 -1.498348 117 1 0 17.280355 8.531938 -2.198659 118 1 0 19.374788 -3.724238 1.899517 119 1 0 18.712847 -2.196122 2.378670 120 1 0 21.563943 -1.134858 6.086988 121 1 0 20.823270 -0.771369 7.654942 122 1 0 21.000529 -2.485057 0.364015 123 1 0 21.239842 -2.322291 2.119331 124 1 0 18.723957 4.008977 7.225147 125 1 0 18.220769 7.495931 1.901579 126 1 0 20.147628 2.436038 -1.504110 127 1 0 20.697007 -0.987187 3.838671 128 1 0 18.030034 5.754413 7.762089 129 1 0 18.303973 8.089030 -0.007614 130 6 0 15.278032 -2.176643 3.968499 131 8 0 14.364726 -1.703363 4.649009 132 6 0 16.024041 -3.440852 4.373360 133 1 0 15.552569 -3.843660 5.273170 134 1 0 15.964731 -4.184203 3.568358 135 1 0 17.094153 -3.289642 4.569650 136 7 0 14.181114 -2.280875 0.490914 137 1 0 15.164886 -2.571819 0.408355 138 1 0 13.532496 -2.577653 -0.224831 139 6 0 21.355250 11.989165 0.572965 140 8 0 21.228875 12.143095 1.780409 141 6 0 21.334163 13.161359 -0.399282 142 1 0 21.829777 14.015806 0.067550 143 1 0 21.816703 12.934375 -1.355278 144 1 0 20.293268 13.445205 -0.595430 145 7 0 23.517321 9.614110 1.667933 146 1 0 24.245914 9.390853 2.350932 147 1 0 23.751208 10.155132 0.848656 148 6 0 22.034994 10.519013 5.985711 149 8 0 23.170333 10.640775 6.441566 150 6 0 21.341743 11.604264 5.181168 151 1 0 21.398522 11.389385 4.108765 152 1 0 20.281976 11.692866 5.447868 153 1 0 21.844925 12.554171 5.371406 154 7 0 26.106272 8.365950 5.717376 155 1 0 25.672324 8.004700 6.568152 156 1 0 26.558510 9.270479 5.778167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336340 0.0148952 0.0133435 Leave Link 202 at Tue Apr 1 23:25:14 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18750.6556745516 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 23:25:15 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75111 LenP2D= 218351. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1320 1311 1317 1318 1320 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 23:25:18 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 23:25:18 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000711 -0.003556 -0.000249 Rot= 1.000000 0.000053 0.000023 -0.000034 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98274848355 Leave Link 401 at Tue Apr 1 23:25:29 2025, MaxMem= 4026531840 cpu: 183.8 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88478436009 DIIS: error= 5.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88478436009 IErMin= 1 ErrMin= 5.14D-04 ErrMax= 5.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-04 BMatP= 3.85D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.804 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=2.75D-03 OVMax= 2.99D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.74D-05 CP: 1.00D+00 E= -5072.88551580644 Delta-E= -0.000731446355 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88551580644 IErMin= 2 ErrMin= 7.33D-05 ErrMax= 7.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-06 BMatP= 3.85D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-01 0.106D+01 Coeff: -0.609D-01 0.106D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=6.43D-04 DE=-7.31D-04 OVMax= 1.15D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 1.07D+00 E= -5072.88551499899 Delta-E= 0.000000807453 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88551580644 IErMin= 2 ErrMin= 7.33D-05 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 7.11D-06 IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 Coeff-Com: -0.497D-01 0.667D+00 0.382D+00 Coeff-En: 0.000D+00 0.525D+00 0.475D+00 Coeff: -0.203D-01 0.583D+00 0.437D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=6.53D-04 DE= 8.07D-07 OVMax= 1.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.08D+00 3.29D-01 E= -5072.88552357448 Delta-E= -0.000008575495 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88552357448 IErMin= 2 ErrMin= 7.33D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 7.11D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.255D-01 0.312D+00 0.335D+00 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.259D+00 0.741D+00 Coeff: -0.255D-01 0.312D+00 0.335D+00 0.379D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.69D-04 DE=-8.58D-06 OVMax= 6.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.08D+00 5.01D-01 4.67D-01 E= -5072.88552573762 Delta-E= -0.000002163142 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88552573762 IErMin= 5 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 4.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.134D+00 0.231D+00 0.371D+00 0.276D+00 Coeff: -0.120D-01 0.134D+00 0.231D+00 0.371D+00 0.276D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.38D-07 MaxDP=2.17D-04 DE=-2.16D-06 OVMax= 3.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.79D-07 CP: 1.00D+00 1.09D+00 5.07D-01 5.56D-01 4.14D-01 E= -5072.88552684779 Delta-E= -0.000001110162 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88552684779 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.308D-01 0.101D+00 0.199D+00 0.209D+00 0.464D+00 Coeff: -0.339D-02 0.308D-01 0.101D+00 0.199D+00 0.209D+00 0.464D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=4.64D-05 DE=-1.11D-06 OVMax= 9.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.09D+00 5.12D-01 5.96D-01 4.55D-01 CP: 6.32D-01 E= -5072.88552692157 Delta-E= -0.000000073782 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88552692157 IErMin= 7 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-03-0.119D-02 0.297D-01 0.725D-01 0.933D-01 0.294D+00 Coeff-Com: 0.512D+00 Coeff: -0.389D-03-0.119D-02 0.297D-01 0.725D-01 0.933D-01 0.294D+00 Coeff: 0.512D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=2.12D-05 DE=-7.38D-08 OVMax= 8.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.09D+00 5.18D-01 5.96D-01 4.80D-01 CP: 7.05D-01 5.17D-01 E= -5072.88552692907 Delta-E= -0.000000007505 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88552692907 IErMin= 8 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.848D-02 0.114D-02 0.142D-01 0.288D-01 0.136D+00 Coeff-Com: 0.428D+00 0.400D+00 Coeff: 0.473D-03-0.848D-02 0.114D-02 0.142D-01 0.288D-01 0.136D+00 Coeff: 0.428D+00 0.400D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=1.44D-05 DE=-7.51D-09 OVMax= 4.75D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.09D+00 5.18D-01 6.03D-01 4.80D-01 CP: 7.18D-01 8.23D-01 7.09D-01 E= -5072.88552693742 Delta-E= -0.000000008349 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88552693742 IErMin= 9 ErrMin= 9.40D-07 ErrMax= 9.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 5.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.454D-02-0.580D-02-0.771D-02-0.413D-02 0.119D-01 Coeff-Com: 0.131D+00 0.226D+00 0.653D+00 Coeff: 0.347D-03-0.454D-02-0.580D-02-0.771D-02-0.413D-02 0.119D-01 Coeff: 0.131D+00 0.226D+00 0.653D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=1.63D-05 DE=-8.35D-09 OVMax= 3.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.09D+00 5.18D-01 6.05D-01 4.87D-01 CP: 7.48D-01 9.02D-01 9.54D-01 1.17D+00 E= -5072.88552693964 Delta-E= -0.000000002219 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88552693964 IErMin=10 ErrMin= 6.96D-07 ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 5.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-05 0.109D-02-0.437D-02-0.119D-01-0.166D-01-0.568D-01 Coeff-Com: -0.119D+00-0.443D-01 0.430D+00 0.822D+00 Coeff: 0.909D-05 0.109D-02-0.437D-02-0.119D-01-0.166D-01-0.568D-01 Coeff: -0.119D+00-0.443D-01 0.430D+00 0.822D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=2.02D-05 DE=-2.22D-09 OVMax= 3.92D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.09D+00 5.18D-01 6.07D-01 4.93D-01 CP: 7.72D-01 1.03D+00 1.18D+00 1.74D+00 1.13D+00 E= -5072.88552694103 Delta-E= -0.000000001386 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88552694103 IErMin=11 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.359D-02-0.681D-03-0.639D-02-0.129D-01-0.573D-01 Coeff-Com: -0.180D+00-0.164D+00 0.201D-01 0.735D+00 0.663D+00 Coeff: -0.187D-03 0.359D-02-0.681D-03-0.639D-02-0.129D-01-0.573D-01 Coeff: -0.180D+00-0.164D+00 0.201D-01 0.735D+00 0.663D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=1.67D-05 DE=-1.39D-09 OVMax= 3.24D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.09D+00 5.19D-01 6.09D-01 4.97D-01 CP: 7.91D-01 1.12D+00 1.38D+00 2.16D+00 1.73D+00 CP: 7.49D-01 E= -5072.88552694250 Delta-E= -0.000000001470 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88552694250 IErMin=12 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.250D-02 0.689D-03-0.166D-02-0.533D-02-0.284D-01 Coeff-Com: -0.107D+00-0.116D+00-0.111D+00 0.335D+00 0.528D+00 0.504D+00 Coeff: -0.148D-03 0.250D-02 0.689D-03-0.166D-02-0.533D-02-0.284D-01 Coeff: -0.107D+00-0.116D+00-0.111D+00 0.335D+00 0.528D+00 0.504D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=6.46D-06 DE=-1.47D-09 OVMax= 1.23D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.77D-09 CP: 1.00D+00 1.09D+00 5.19D-01 6.10D-01 4.98D-01 CP: 7.99D-01 1.15D+00 1.46D+00 2.34D+00 1.88D+00 CP: 1.14D+00 5.92D-01 E= -5072.88552694237 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88552694250 IErMin=13 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 6.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-04 0.699D-03 0.752D-03 0.864D-03 0.345D-03-0.224D-02 Coeff-Com: -0.208D-01-0.335D-01-0.963D-01 0.749D-02 0.184D+00 0.400D+00 Coeff-Com: 0.560D+00 Coeff: -0.517D-04 0.699D-03 0.752D-03 0.864D-03 0.345D-03-0.224D-02 Coeff: -0.208D-01-0.335D-01-0.963D-01 0.749D-02 0.184D+00 0.400D+00 Coeff: 0.560D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=3.24D-06 DE= 1.24D-10 OVMax= 4.95D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.51D-09 CP: 1.00D+00 1.09D+00 5.19D-01 6.10D-01 4.99D-01 CP: 8.02D-01 1.17D+00 1.49D+00 2.42D+00 1.99D+00 CP: 1.18D+00 8.73D-01 8.04D-01 E= -5072.88552694293 Delta-E= -0.000000000553 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -5072.88552694293 IErMin=14 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-06-0.105D-03 0.315D-03 0.897D-03 0.136D-02 0.486D-02 Coeff-Com: 0.103D-01 0.380D-02-0.373D-01-0.684D-01-0.602D-03 0.146D+00 Coeff-Com: 0.361D+00 0.578D+00 Coeff: -0.972D-06-0.105D-03 0.315D-03 0.897D-03 0.136D-02 0.486D-02 Coeff: 0.103D-01 0.380D-02-0.373D-01-0.684D-01-0.602D-03 0.146D+00 Coeff: 0.361D+00 0.578D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.61D-09 MaxDP=1.30D-06 DE=-5.53D-10 OVMax= 1.98D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.95D-09 CP: 1.00D+00 1.09D+00 5.19D-01 6.10D-01 4.99D-01 CP: 8.03D-01 1.18D+00 1.50D+00 2.44D+00 2.02D+00 CP: 1.24D+00 9.27D-01 9.73D-01 9.56D-01 E= -5072.88552694271 Delta-E= 0.000000000218 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -5072.88552694293 IErMin=15 ErrMin= 2.53D-08 ErrMax= 2.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-13 BMatP= 3.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-05-0.207D-03 0.488D-04 0.396D-03 0.796D-03 0.357D-02 Coeff-Com: 0.109D-01 0.918D-02-0.408D-02-0.444D-01-0.378D-01 0.102D-01 Coeff-Com: 0.113D+00 0.362D+00 0.576D+00 Coeff: 0.982D-05-0.207D-03 0.488D-04 0.396D-03 0.796D-03 0.357D-02 Coeff: 0.109D-01 0.918D-02-0.408D-02-0.444D-01-0.378D-01 0.102D-01 Coeff: 0.113D+00 0.362D+00 0.576D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.81D-09 MaxDP=7.08D-07 DE= 2.18D-10 OVMax= 1.03D-06 SCF Done: E(RB3LYP) = -5072.88552694 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0158 KE= 4.994052986958D+03 PE=-4.948462940268D+04 EE= 2.066703521423D+04 Leave Link 502 at Tue Apr 1 23:31:10 2025, MaxMem= 4026531840 cpu: 6129.5 elap: 341.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:31:10 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75111 LenP2D= 218351. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:31:11 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:31:11 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 23:32:29 2025, MaxMem= 4026531840 cpu: 1406.9 elap: 78.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89971817D+01 1.09211390D+00-1.31976231D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000794944 -0.000020529 -0.001011240 2 1 -0.000343887 0.000124317 0.000671562 3 6 -0.000393617 0.000229644 -0.000473452 4 1 0.000055983 -0.000077865 0.000051546 5 6 0.000257718 -0.000175514 0.000703197 6 1 -0.000056759 0.000115971 -0.000094920 7 1 -0.000010855 0.000021654 -0.000131347 8 6 -0.000181569 0.000032041 -0.000306303 9 1 0.000038981 0.000003294 -0.000005804 10 1 0.000035927 0.000007501 -0.000000847 11 16 0.000026547 0.000253812 -0.000227887 12 6 -0.000062416 -0.000041401 0.000026519 13 1 -0.000000431 -0.000003695 0.000033036 14 1 -0.000013737 -0.000010996 0.000009569 15 1 0.000000686 0.000017537 0.000002269 16 6 0.000408279 -0.000631058 -0.000563680 17 8 -0.000388239 0.000319225 0.000115093 18 7 -0.000082833 -0.000110296 -0.000113539 19 1 0.000048313 0.000031845 0.000032808 20 6 0.000056732 -0.000037858 -0.000093850 21 1 0.000022115 -0.000009818 0.000021166 22 6 -0.000230547 0.000084971 0.000128819 23 1 0.000004928 -0.000037728 0.000017239 24 1 -0.000008188 -0.000021367 0.000005697 25 16 0.000190763 0.000170631 -0.000111947 26 6 0.000001789 -0.000017265 -0.000008866 27 8 0.000038886 -0.000022099 0.000056088 28 7 -0.000436046 0.000136967 0.000423930 29 1 0.000186969 -0.000075131 -0.000201140 30 6 0.000068176 -0.000036998 0.000028480 31 1 0.000030109 0.000019151 -0.000065108 32 6 -0.000014913 0.000061377 0.000003290 33 1 0.000014167 -0.000021579 -0.000010151 34 1 0.000009032 0.000004593 -0.000018252 35 16 0.000005334 -0.000017059 -0.000008764 36 6 0.000067053 0.000127361 -0.000017090 37 8 -0.000003693 -0.000125798 -0.000018857 38 7 0.000086469 0.000169742 0.000063319 39 1 -0.000075715 -0.000099536 -0.000023620 40 6 0.000060537 -0.000094214 -0.000026080 41 1 -0.000005426 0.000023414 -0.000003806 42 6 -0.000007944 -0.000016935 0.000055342 43 1 -0.000003135 0.000018522 -0.000028402 44 1 -0.000002190 0.000019963 -0.000054072 45 6 -0.000048627 0.000022772 0.000054298 46 7 -0.000045185 -0.000032143 0.000091503 47 1 0.000012002 -0.000003950 -0.000028663 48 6 0.000103538 0.000127338 -0.000005239 49 1 -0.000009027 0.000001379 0.000001955 50 7 0.000107973 -0.000349422 -0.000116081 51 6 -0.000004472 0.000110321 -0.000033795 52 1 0.000007594 -0.000028428 0.000005556 53 6 0.000002667 -0.000080379 -0.000131470 54 8 -0.000007929 -0.000023525 0.000104361 55 26 -0.000203051 -0.000115902 0.000221206 56 6 -0.000010068 0.000102492 0.000009096 57 6 -0.000031907 0.000147306 0.000017582 58 6 -0.000097170 0.000074343 0.000469842 59 6 -0.000070074 0.000217521 0.000088756 60 7 0.000006905 0.000115348 0.000034540 61 6 0.000054800 -0.000133721 -0.000075940 62 6 -0.000113983 0.000036595 0.000194041 63 6 0.000008173 0.000173340 -0.000048997 64 6 -0.000036761 -0.000170789 0.000024311 65 6 0.000137399 0.000044623 -0.000035077 66 6 -0.000193140 0.000039217 -0.000078668 67 6 0.000200372 -0.000113745 0.000033428 68 6 0.000136020 -0.000101174 -0.000012499 69 8 -0.000090975 0.000184772 0.000011438 70 8 -0.000146470 0.000216680 0.000501248 71 7 0.000069150 0.000170098 0.000148873 72 6 0.000028025 0.000006638 -0.000193439 73 6 0.000038645 -0.000159536 0.000029489 74 6 0.000029825 0.000037308 -0.000049275 75 6 -0.000009338 -0.000260306 -0.000326964 76 6 -0.000008885 0.000048750 0.000012823 77 6 -0.000148115 -0.000087015 0.000081947 78 6 0.000028041 0.000022415 0.000002494 79 7 -0.000037804 -0.000056763 0.000088874 80 6 0.000153292 -0.000228239 -0.000537506 81 6 -0.000240627 0.000029598 0.000456902 82 6 0.000161189 0.000317443 -0.000256754 83 6 0.000021587 -0.000196376 -0.000015786 84 6 0.000122572 0.000110580 -0.000135431 85 6 -0.000017810 -0.000059939 0.000136442 86 6 -0.000007067 0.000050152 -0.000050464 87 7 -0.000131554 0.000282788 0.000074019 88 6 0.000182325 -0.000261034 -0.000094219 89 6 -0.000116300 0.000101599 0.000112189 90 6 -0.000015266 0.000018535 -0.000160637 91 6 0.000135515 -0.000282647 0.000033355 92 6 0.000015662 -0.000018248 0.000016479 93 6 0.000043790 -0.000118164 0.000082578 94 6 -0.000096000 0.000160331 -0.000159670 95 6 0.000039319 -0.000222575 -0.000159420 96 8 -0.000017963 0.000169312 0.000045332 97 8 -0.000052841 0.000096646 0.000057541 98 1 0.000001020 -0.000008231 -0.000005572 99 1 0.000008049 0.000004879 -0.000006666 100 1 -0.000017715 0.000010239 -0.000010941 101 1 0.000004456 -0.000044463 0.000063591 102 1 0.000035771 0.000008925 -0.000002233 103 1 -0.000102388 -0.000018592 0.000034990 104 1 -0.000003288 -0.000010834 -0.000009942 105 1 0.000001613 0.000009185 0.000003686 106 1 0.000011069 -0.000001038 0.000013976 107 1 -0.000052612 -0.000050478 -0.000040929 108 1 -0.000066160 -0.000035134 0.000063366 109 1 -0.000027540 -0.000029226 -0.000006182 110 1 0.000052134 -0.000006897 0.000085781 111 1 0.000028809 -0.000025782 0.000024872 112 1 0.000011590 -0.000027042 0.000033037 113 1 -0.000010249 -0.000010594 0.000023930 114 1 -0.000001793 -0.000004457 -0.000011492 115 1 -0.000006857 -0.000002442 -0.000000542 116 1 -0.000002645 -0.000007208 -0.000000039 117 1 0.000012047 -0.000022699 0.000011900 118 1 -0.000098361 -0.000001960 0.000063508 119 1 -0.000082284 -0.000044968 -0.000017754 120 1 0.000003232 0.000013113 0.000011935 121 1 0.000034217 0.000021233 -0.000010603 122 1 0.000068107 0.000023029 0.000009594 123 1 0.000010800 -0.000014972 0.000002793 124 1 0.000000527 -0.000021654 -0.000021499 125 1 0.000019474 -0.000039166 -0.000001183 126 1 0.000040549 -0.000026376 -0.000026192 127 1 -0.000052374 -0.000023233 0.000009030 128 1 -0.000044997 -0.000006360 -0.000027751 129 1 0.000024115 0.000012963 -0.000027842 130 6 -0.000126620 -0.000203760 0.000584285 131 8 0.000322765 -0.000025292 -0.000210531 132 6 -0.000046857 -0.000275436 -0.000110311 133 1 -0.000004025 -0.000044358 -0.000005980 134 1 -0.000037651 0.000043171 0.000034733 135 1 0.000052267 0.000198567 0.000016703 136 7 -0.000516358 0.000555717 0.000248908 137 1 0.000659915 -0.000302977 -0.000069494 138 1 -0.000187747 -0.000051053 0.000033338 139 6 -0.000243178 0.000082421 0.000026819 140 8 0.000117501 -0.000023346 -0.000026887 141 6 0.000003071 0.000022337 0.000076178 142 1 0.000027020 0.000015666 -0.000027368 143 1 0.000030663 -0.000000577 -0.000009652 144 1 0.000025190 -0.000040265 -0.000016860 145 7 -0.000220688 0.000167852 0.000180301 146 1 0.000104830 -0.000022149 -0.000128743 147 1 0.000056304 -0.000053781 -0.000036404 148 6 0.000249458 -0.000246477 -0.000344857 149 8 -0.000131509 0.000120143 -0.000039329 150 6 -0.000107878 -0.000195704 0.000160784 151 1 0.000065660 0.000036978 -0.000003218 152 1 0.000088832 0.000059720 -0.000073514 153 1 0.000005073 0.000109839 0.000027738 154 7 0.000066487 0.000002819 0.000075394 155 1 -0.000052107 0.000014826 0.000025414 156 1 -0.000025001 0.000014352 0.000017477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011240 RMS 0.000156019 Leave Link 716 at Tue Apr 1 23:32:29 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638509 RMS 0.000209826 Search for a local minimum. Step number 88 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20983D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 DE= -2.94D-05 DEPred=-2.42D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.7933D+00 3.5938D-01 Trust test= 1.22D+00 RLast= 1.20D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 1 ITU= 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 1 ITU= -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00051 0.00088 0.00118 0.00131 0.00155 Eigenvalues --- 0.00232 0.00248 0.00259 0.00268 0.00311 Eigenvalues --- 0.00341 0.00406 0.00414 0.00461 0.00479 Eigenvalues --- 0.00544 0.00581 0.00622 0.00663 0.00699 Eigenvalues --- 0.00724 0.00747 0.00782 0.00807 0.00824 Eigenvalues --- 0.00876 0.00893 0.00983 0.01045 0.01101 Eigenvalues --- 0.01156 0.01224 0.01233 0.01294 0.01338 Eigenvalues --- 0.01367 0.01397 0.01406 0.01414 0.01444 Eigenvalues --- 0.01476 0.01501 0.01526 0.01564 0.01574 Eigenvalues --- 0.01599 0.01613 0.01628 0.01650 0.01691 Eigenvalues --- 0.01711 0.01748 0.01806 0.01885 0.01911 Eigenvalues --- 0.01932 0.01940 0.01970 0.01977 0.01986 Eigenvalues --- 0.02016 0.02029 0.02059 0.02072 0.02084 Eigenvalues --- 0.02120 0.02140 0.02153 0.02165 0.02193 Eigenvalues --- 0.02197 0.02215 0.02252 0.02274 0.02308 Eigenvalues --- 0.02357 0.02416 0.02494 0.02574 0.02636 Eigenvalues --- 0.02818 0.02872 0.02908 0.02996 0.03027 Eigenvalues --- 0.03165 0.03315 0.03399 0.03480 0.03558 Eigenvalues --- 0.03645 0.03744 0.03797 0.03834 0.03927 Eigenvalues --- 0.04115 0.04176 0.04235 0.04359 0.04412 Eigenvalues --- 0.04623 0.04694 0.04750 0.04812 0.04862 Eigenvalues --- 0.04893 0.05017 0.05027 0.05045 0.05087 Eigenvalues --- 0.05190 0.05209 0.05347 0.05356 0.05358 Eigenvalues --- 0.05425 0.05480 0.05601 0.05671 0.05679 Eigenvalues --- 0.05700 0.05711 0.05765 0.05809 0.05848 Eigenvalues --- 0.05982 0.06098 0.06149 0.06275 0.06525 Eigenvalues --- 0.06609 0.06694 0.06828 0.06852 0.06965 Eigenvalues --- 0.06988 0.07000 0.07054 0.07070 0.07073 Eigenvalues --- 0.07083 0.07178 0.07185 0.07194 0.07204 Eigenvalues --- 0.07288 0.07307 0.07447 0.07512 0.07579 Eigenvalues --- 0.07583 0.07752 0.08030 0.08083 0.08353 Eigenvalues --- 0.08698 0.09018 0.09290 0.09304 0.09673 Eigenvalues --- 0.09775 0.09882 0.09942 0.10005 0.10446 Eigenvalues --- 0.10502 0.10937 0.11241 0.11654 0.11706 Eigenvalues --- 0.11873 0.12248 0.12780 0.13038 0.13277 Eigenvalues --- 0.13402 0.13594 0.13669 0.13716 0.13952 Eigenvalues --- 0.14044 0.14298 0.14315 0.14681 0.15249 Eigenvalues --- 0.15284 0.15521 0.15636 0.15772 0.15804 Eigenvalues --- 0.15852 0.15908 0.15927 0.15952 0.15968 Eigenvalues --- 0.15977 0.15981 0.15992 0.15994 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16005 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16018 0.16025 0.16030 0.16041 0.16060 Eigenvalues --- 0.16073 0.16094 0.16119 0.16135 0.16202 Eigenvalues --- 0.16238 0.16321 0.16374 0.16486 0.16521 Eigenvalues --- 0.16924 0.17070 0.17350 0.17744 0.17933 Eigenvalues --- 0.18046 0.18427 0.18533 0.18871 0.18950 Eigenvalues --- 0.19124 0.19323 0.19543 0.19651 0.20037 Eigenvalues --- 0.20175 0.20529 0.20733 0.21015 0.21358 Eigenvalues --- 0.21732 0.21957 0.22446 0.22609 0.22807 Eigenvalues --- 0.22893 0.22982 0.23114 0.23128 0.23203 Eigenvalues --- 0.23505 0.23564 0.23618 0.23694 0.23739 Eigenvalues --- 0.23797 0.23962 0.24041 0.24217 0.24291 Eigenvalues --- 0.24293 0.24413 0.24461 0.24683 0.24726 Eigenvalues --- 0.24797 0.24852 0.24874 0.24898 0.24919 Eigenvalues --- 0.24936 0.24966 0.24983 0.24989 0.25013 Eigenvalues --- 0.25015 0.25073 0.25081 0.25240 0.25342 Eigenvalues --- 0.25424 0.25813 0.25950 0.26340 0.26446 Eigenvalues --- 0.26619 0.27214 0.27483 0.27505 0.27835 Eigenvalues --- 0.27901 0.28164 0.28343 0.28455 0.28517 Eigenvalues --- 0.28666 0.28720 0.28752 0.29024 0.29689 Eigenvalues --- 0.29893 0.30145 0.30566 0.30650 0.30855 Eigenvalues --- 0.31376 0.31666 0.31814 0.31876 0.32067 Eigenvalues --- 0.32408 0.32437 0.32481 0.32520 0.32735 Eigenvalues --- 0.32835 0.33372 0.33472 0.33782 0.33793 Eigenvalues --- 0.33867 0.33882 0.33905 0.33912 0.33948 Eigenvalues --- 0.33953 0.33964 0.33978 0.33997 0.34008 Eigenvalues --- 0.34030 0.34068 0.34109 0.34144 0.34165 Eigenvalues --- 0.34169 0.34188 0.34212 0.34226 0.34238 Eigenvalues --- 0.34253 0.34274 0.34291 0.34336 0.34339 Eigenvalues --- 0.34344 0.34354 0.34364 0.34373 0.34380 Eigenvalues --- 0.34405 0.34408 0.34416 0.34427 0.34440 Eigenvalues --- 0.34444 0.34451 0.34453 0.34466 0.34478 Eigenvalues --- 0.34508 0.34529 0.34565 0.34581 0.34600 Eigenvalues --- 0.34605 0.34669 0.34682 0.34707 0.34721 Eigenvalues --- 0.34752 0.34855 0.34963 0.34999 0.35182 Eigenvalues --- 0.35354 0.35443 0.35570 0.35593 0.35677 Eigenvalues --- 0.35756 0.36142 0.36305 0.36367 0.37012 Eigenvalues --- 0.37408 0.37561 0.38095 0.38663 0.39151 Eigenvalues --- 0.39409 0.39638 0.40900 0.41119 0.41706 Eigenvalues --- 0.41970 0.42215 0.43072 0.43880 0.44202 Eigenvalues --- 0.44694 0.44990 0.45206 0.45369 0.45448 Eigenvalues --- 0.45516 0.45909 0.45946 0.46008 0.46107 Eigenvalues --- 0.46338 0.46746 0.47657 0.47954 0.48420 Eigenvalues --- 0.48578 0.48837 0.48988 0.49038 0.49413 Eigenvalues --- 0.49963 0.50592 0.51290 0.51361 0.52124 Eigenvalues --- 0.52492 0.52637 0.52965 0.53368 0.54341 Eigenvalues --- 0.55458 0.58549 0.60115 0.66726 0.72984 Eigenvalues --- 0.75525 0.77630 0.78787 0.82744 0.84537 Eigenvalues --- 0.85852 0.88192 0.89833 0.91158 0.91642 Eigenvalues --- 0.92278 0.92716 0.93184 1.49472 2.62164 Eigenvalues --- 4.86100 6.80244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.23791638D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.94D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2524850291D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.47D-07 Info= 0 Equed=N FErr= 3.19D-11 BErr= 5.13D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.08048 -1.06811 -0.82773 0.59408 0.55088 RFO-DIIS coefs: -0.25231 -0.24068 0.47765 -0.39387 0.07960 Iteration 1 RMS(Cart)= 0.00676734 RMS(Int)= 0.00002323 Iteration 2 RMS(Cart)= 0.00005215 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 ITry= 1 IFail=0 DXMaxC= 4.79D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95951 -0.00067 -0.00027 -0.00037 -0.00063 1.95887 R2 2.74629 0.00046 0.00103 0.00013 0.00116 2.74745 R3 2.58583 0.00034 0.00063 0.00030 0.00094 2.58676 R4 2.06260 -0.00003 -0.00003 -0.00003 -0.00005 2.06255 R5 2.92481 -0.00047 -0.00038 -0.00024 -0.00061 2.92420 R6 2.92899 0.00020 -0.00036 0.00015 -0.00021 2.92878 R7 2.07151 -0.00001 0.00013 0.00002 0.00015 2.07166 R8 2.07200 0.00007 0.00016 0.00010 0.00026 2.07227 R9 2.89154 -0.00022 -0.00065 -0.00032 -0.00097 2.89057 R10 2.06310 0.00001 -0.00009 -0.00005 -0.00014 2.06296 R11 2.05990 0.00003 0.00013 0.00012 0.00025 2.06015 R12 3.48478 0.00042 0.00013 -0.00014 -0.00001 3.48477 R13 3.45014 -0.00003 -0.00005 -0.00010 -0.00015 3.44999 R14 4.81113 -0.00026 -0.00063 -0.00054 -0.00117 4.80995 R15 2.06588 -0.00000 0.00001 0.00000 0.00001 2.06589 R16 2.06392 -0.00001 0.00000 0.00001 0.00001 2.06393 R17 2.06597 -0.00000 0.00001 0.00001 0.00002 2.06599 R18 2.32615 0.00048 0.00042 0.00016 0.00057 2.32672 R19 2.57672 -0.00029 -0.00063 -0.00043 -0.00106 2.57565 R20 1.91953 -0.00004 -0.00019 -0.00005 -0.00023 1.91929 R21 2.76393 -0.00000 0.00000 -0.00004 -0.00004 2.76389 R22 2.59878 0.00007 0.00008 -0.00006 0.00002 2.59881 R23 2.06883 -0.00001 -0.00003 0.00001 -0.00003 2.06881 R24 2.91720 -0.00005 -0.00028 -0.00008 -0.00035 2.91684 R25 2.90617 0.00003 0.00031 -0.00001 0.00031 2.90648 R26 2.06933 -0.00000 -0.00000 0.00003 0.00003 2.06936 R27 2.06737 0.00002 0.00005 0.00001 0.00005 2.06742 R28 3.46197 -0.00010 0.00012 -0.00009 0.00003 3.46200 R29 3.59093 0.00005 -0.00081 0.00020 -0.00061 3.59032 R30 2.33197 0.00004 0.00010 0.00001 0.00011 2.33209 R31 2.54804 -0.00004 -0.00008 -0.00005 -0.00012 2.54792 R32 1.91364 -0.00013 -0.00003 -0.00011 -0.00014 1.91350 R33 2.74558 0.00002 -0.00014 -0.00011 -0.00025 2.74533 R34 2.58648 0.00002 0.00038 -0.00017 0.00021 2.58669 R35 2.07102 -0.00004 -0.00003 -0.00006 -0.00009 2.07093 R36 2.90883 0.00003 -0.00002 -0.00003 -0.00005 2.90878 R37 2.91020 0.00001 -0.00031 0.00015 -0.00016 2.91004 R38 2.06745 0.00002 0.00004 0.00004 0.00008 2.06753 R39 2.06586 -0.00001 -0.00008 0.00001 -0.00007 2.06579 R40 3.48105 0.00008 0.00021 -0.00011 0.00010 3.48115 R41 3.57713 0.00003 -0.00027 -0.00025 -0.00052 3.57661 R42 2.33680 0.00002 0.00018 0.00001 0.00019 2.33699 R43 2.56193 -0.00009 -0.00003 -0.00011 -0.00014 2.56179 R44 1.93195 0.00001 0.00003 -0.00002 0.00001 1.93197 R45 2.75778 -0.00003 -0.00002 0.00002 -0.00001 2.75778 R46 2.06797 -0.00002 -0.00003 0.00001 -0.00003 2.06795 R47 2.91333 -0.00003 -0.00002 -0.00006 -0.00008 2.91324 R48 2.92081 -0.00007 -0.00005 -0.00007 -0.00012 2.92069 R49 2.06185 0.00003 0.00005 0.00002 0.00007 2.06192 R50 2.07568 0.00001 0.00002 0.00001 0.00003 2.07571 R51 2.82762 -0.00004 -0.00001 -0.00001 -0.00002 2.82759 R52 2.62387 -0.00004 0.00010 0.00003 0.00013 2.62400 R53 2.59476 0.00006 -0.00006 -0.00003 -0.00008 2.59468 R54 1.90668 0.00001 -0.00000 0.00000 -0.00000 1.90668 R55 2.57160 -0.00012 -0.00006 0.00000 -0.00006 2.57154 R56 2.03994 -0.00000 0.00000 0.00001 0.00001 2.03995 R57 2.49442 -0.00000 0.00001 -0.00005 -0.00004 2.49438 R58 2.60630 0.00008 0.00009 0.00004 0.00013 2.60643 R59 3.84553 0.00008 -0.00000 0.00020 0.00020 3.84572 R60 2.03887 -0.00003 -0.00001 -0.00001 -0.00001 2.03885 R61 2.33225 -0.00010 -0.00001 -0.00002 -0.00003 2.33222 R62 2.56800 0.00010 0.00008 0.00010 0.00018 2.56817 R63 3.82918 -0.00039 -0.00042 -0.00023 -0.00065 3.82853 R64 3.85816 0.00003 0.00041 0.00018 0.00059 3.85876 R65 3.84429 -0.00005 -0.00058 -0.00018 -0.00077 3.84352 R66 3.80921 0.00009 0.00005 0.00018 0.00022 3.80944 R67 2.63847 -0.00020 0.00007 0.00005 0.00012 2.63858 R68 2.63372 -0.00040 -0.00012 -0.00010 -0.00022 2.63350 R69 2.06085 0.00001 0.00001 -0.00003 -0.00003 2.06082 R70 2.62072 0.00019 0.00003 -0.00001 0.00002 2.62074 R71 2.64579 0.00010 -0.00005 -0.00001 -0.00006 2.64574 R72 2.04969 0.00004 0.00002 0.00003 0.00005 2.04974 R73 2.64006 0.00018 0.00018 0.00017 0.00035 2.64041 R74 2.63736 -0.00026 -0.00024 -0.00012 -0.00037 2.63699 R75 2.05087 -0.00004 -0.00004 -0.00001 -0.00005 2.05082 R76 2.64413 -0.00009 -0.00013 -0.00012 -0.00025 2.64388 R77 2.62322 0.00012 0.00021 0.00015 0.00036 2.62358 R78 2.05020 -0.00002 -0.00001 -0.00002 -0.00003 2.05017 R79 2.58913 -0.00008 -0.00002 -0.00003 -0.00005 2.58908 R80 2.59890 -0.00011 0.00001 0.00004 0.00005 2.59896 R81 2.76951 -0.00075 -0.00034 -0.00008 -0.00041 2.76910 R82 2.58545 0.00026 0.00013 0.00003 0.00016 2.58561 R83 2.84488 -0.00015 -0.00003 0.00001 -0.00002 2.84485 R84 2.76158 0.00008 -0.00026 -0.00011 -0.00037 2.76121 R85 2.83819 0.00004 0.00008 0.00003 0.00012 2.83830 R86 2.07168 0.00007 0.00008 0.00006 0.00015 2.07183 R87 2.07240 -0.00003 -0.00003 0.00001 -0.00002 2.07238 R88 2.08082 -0.00002 -0.00006 -0.00001 -0.00008 2.08074 R89 2.92492 0.00011 -0.00016 -0.00021 -0.00037 2.92454 R90 2.06907 0.00001 -0.00000 0.00001 0.00001 2.06909 R91 2.07245 0.00001 0.00006 0.00003 0.00009 2.07254 R92 2.92827 -0.00034 -0.00020 -0.00004 -0.00024 2.92803 R93 2.07501 0.00001 0.00002 -0.00002 0.00000 2.07502 R94 2.06717 0.00000 -0.00008 0.00000 -0.00008 2.06709 R95 2.35771 -0.00006 0.00004 -0.00007 -0.00003 2.35768 R96 2.42705 0.00026 -0.00007 0.00008 0.00000 2.42706 R97 2.58954 0.00016 0.00009 0.00010 0.00019 2.58973 R98 2.59073 -0.00016 -0.00002 -0.00008 -0.00010 2.59063 R99 2.73246 -0.00001 0.00003 -0.00014 -0.00012 2.73234 R100 2.60913 0.00011 0.00013 0.00006 0.00019 2.60932 R101 2.83959 -0.00002 -0.00004 -0.00000 -0.00004 2.83956 R102 2.75647 -0.00001 -0.00037 -0.00001 -0.00038 2.75610 R103 2.82749 0.00011 0.00020 -0.00004 0.00016 2.82766 R104 2.07086 0.00001 -0.00008 -0.00000 -0.00008 2.07078 R105 2.07828 -0.00001 0.00003 -0.00001 0.00002 2.07830 R106 2.06695 -0.00000 0.00007 0.00003 0.00010 2.06705 R107 2.90167 -0.00003 0.00012 -0.00005 0.00006 2.90173 R108 2.06446 -0.00002 0.00002 -0.00002 -0.00000 2.06446 R109 2.06632 -0.00000 0.00001 0.00000 0.00001 2.06634 R110 2.06988 0.00001 -0.00002 -0.00000 -0.00002 2.06986 R111 2.07277 -0.00003 -0.00002 -0.00000 -0.00002 2.07274 R112 2.59696 -0.00002 -0.00006 -0.00007 -0.00013 2.59683 R113 2.58022 -0.00001 -0.00002 0.00005 0.00003 2.58025 R114 2.73598 0.00026 0.00047 0.00027 0.00074 2.73672 R115 2.60579 -0.00025 -0.00032 -0.00013 -0.00045 2.60534 R116 2.83938 0.00004 0.00019 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0.00002 -0.00011 -0.00027 -0.00038 -0.01454 D402 3.12326 0.00008 -0.00101 -0.00081 -0.00182 3.12144 D403 3.11869 -0.00001 -0.00012 0.00008 -0.00004 3.11865 D404 -0.02708 0.00005 -0.00102 -0.00046 -0.00148 -0.02856 D405 -0.98868 -0.00002 -0.00059 -0.00053 -0.00112 -0.98979 D406 1.10552 -0.00002 -0.00055 -0.00055 -0.00110 1.10442 D407 -3.08955 -0.00003 -0.00063 -0.00058 -0.00121 -3.09077 D408 2.16306 0.00001 -0.00058 -0.00094 -0.00151 2.16155 D409 -2.02592 0.00001 -0.00054 -0.00096 -0.00149 -2.02742 D410 0.06218 0.00001 -0.00062 -0.00099 -0.00160 0.06058 D411 -3.09122 0.00020 0.00040 0.00022 0.00061 -3.09061 D412 0.02091 0.00001 0.00050 0.00022 0.00072 0.02163 D413 0.05438 0.00014 0.00126 0.00074 0.00200 0.05637 D414 -3.11667 -0.00005 0.00136 0.00074 0.00211 -3.11457 D415 1.89764 -0.00001 0.00127 -0.00208 -0.00081 1.89682 D416 -2.31438 -0.00008 0.00109 -0.00169 -0.00060 -2.31498 D417 -0.27019 -0.00004 0.00092 -0.00193 -0.00101 -0.27120 D418 -1.24891 0.00005 0.00021 -0.00272 -0.00252 -1.25143 D419 0.82226 -0.00002 0.00003 -0.00233 -0.00230 0.81996 D420 2.86645 0.00003 -0.00015 -0.00257 -0.00272 2.86373 D421 1.84774 -0.00011 -0.00025 -0.00157 -0.00182 1.84592 D422 -2.33329 -0.00006 0.00026 -0.00255 -0.00229 -2.33558 D423 -0.29934 -0.00006 0.00027 -0.00249 -0.00223 -0.30157 D424 -0.26953 -0.00003 0.00010 -0.00191 -0.00182 -0.27135 D425 1.83262 0.00003 0.00060 -0.00289 -0.00229 1.83034 D426 -2.41661 0.00002 0.00062 -0.00284 -0.00222 -2.41883 D427 -2.28799 -0.00008 0.00008 -0.00178 -0.00171 -2.28970 D428 -0.18583 -0.00003 0.00058 -0.00276 -0.00218 -0.18801 D429 1.84812 -0.00004 0.00059 -0.00271 -0.00211 1.84600 D430 -3.08335 0.00005 0.00128 0.00177 0.00305 -3.08029 D431 0.06168 -0.00003 0.00057 0.00195 0.00252 0.06420 D432 1.06796 0.00007 0.00088 0.00289 0.00377 1.07173 D433 -2.07020 -0.00001 0.00017 0.00307 0.00324 -2.06696 D434 -0.90682 0.00004 0.00090 0.00252 0.00343 -0.90340 D435 2.23821 -0.00004 0.00019 0.00270 0.00289 2.24110 D436 -3.05611 -0.00002 -0.00672 0.00178 -0.00494 -3.06104 D437 -0.97256 0.00002 -0.00743 0.00168 -0.00575 -0.97832 D438 1.10618 0.00000 -0.00741 0.00188 -0.00553 1.10065 D439 0.07790 0.00001 -0.00741 0.00205 -0.00536 0.07254 D440 2.16144 0.00004 -0.00812 0.00195 -0.00617 2.15527 D441 -2.04300 0.00003 -0.00810 0.00215 -0.00595 -2.04895 D442 -2.50097 0.00005 -0.01057 -0.00244 -0.01301 -2.51398 D443 -0.37111 0.00003 -0.01070 -0.00252 -0.01322 -0.38433 D444 1.73529 0.00001 -0.01132 -0.00271 -0.01403 1.72126 D445 0.63630 -0.00003 -0.00926 -0.00343 -0.01269 0.62362 D446 2.76616 -0.00005 -0.00939 -0.00351 -0.01290 2.75326 D447 -1.41062 -0.00007 -0.01002 -0.00370 -0.01371 -1.42434 D448 -1.36255 -0.00010 -0.00084 -0.00787 -0.00872 -1.37127 D449 0.73357 -0.00005 -0.00124 -0.00768 -0.00892 0.72465 D450 2.84215 -0.00005 -0.00006 -0.00762 -0.00768 2.83447 D451 1.75117 -0.00003 -0.00209 -0.00600 -0.00808 1.74309 D452 -2.43589 0.00002 -0.00248 -0.00580 -0.00828 -2.44417 D453 -0.32731 0.00002 -0.00130 -0.00574 -0.00704 -0.33435 Item Value Threshold Converged? Maximum Force 0.001639 0.002500 YES RMS Force 0.000210 0.001667 YES Maximum Displacement 0.047923 0.010000 NO RMS Displacement 0.006770 0.006667 NO Predicted change in Energy=-1.161066D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 23:32:30 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.703459 -1.609509 2.790036 2 1 0 16.339247 -2.152310 2.177123 3 6 0 14.914061 -0.590982 2.116800 4 1 0 14.409649 0.007648 2.877378 5 6 0 15.788933 0.278067 1.181998 6 1 0 16.118912 -0.369844 0.361544 7 1 0 15.152090 1.051689 0.736504 8 6 0 17.082640 0.862533 1.751622 9 1 0 17.554418 0.141109 2.421485 10 1 0 17.772968 1.049251 0.928773 11 16 0 17.027097 2.422959 2.732715 12 6 0 16.172484 3.530909 1.560069 13 1 0 15.123162 3.242879 1.454730 14 1 0 16.234065 4.538262 1.977578 15 1 0 16.669160 3.519998 0.586188 16 6 0 13.806642 -1.184738 1.209561 17 8 0 12.697169 -0.660915 1.106347 18 7 0 21.533749 10.751540 -0.005625 19 1 0 21.320515 10.682214 -0.996211 20 6 0 21.240352 9.534502 0.750612 21 1 0 20.254233 9.600729 1.221457 22 6 0 21.292434 8.319180 -0.199522 23 1 0 22.293971 8.237544 -0.634738 24 1 0 21.096448 7.401857 0.363523 25 16 0 20.103813 8.386803 -1.591953 26 6 0 22.229951 9.281803 1.900574 27 8 0 21.831500 8.705326 2.916389 28 7 0 21.314439 9.360412 6.145860 29 1 0 20.337842 9.330561 5.879993 30 6 0 21.782857 8.321326 7.046644 31 1 0 22.033379 8.755398 8.021220 32 6 0 20.719730 7.220477 7.211614 33 1 0 20.539691 6.723619 6.253623 34 1 0 21.096816 6.479209 7.921082 35 16 0 19.110580 7.905179 7.790676 36 6 0 23.093042 7.674887 6.559912 37 8 0 23.944964 7.295970 7.372336 38 7 0 23.212429 7.502132 5.220635 39 1 0 22.578092 7.982372 4.578614 40 6 0 24.438379 6.950047 4.653219 41 1 0 24.812534 6.217816 5.375272 42 6 0 24.203563 6.278955 3.285339 43 1 0 23.892734 7.041185 2.569143 44 1 0 25.175957 5.912732 2.929170 45 6 0 23.195614 5.173102 3.279476 46 7 0 23.503852 3.846829 3.551680 47 1 0 24.414752 3.477387 3.779271 48 6 0 22.364922 3.110727 3.438687 49 1 0 22.314263 2.042873 3.588469 50 7 0 21.347026 3.886835 3.116408 51 6 0 21.848256 5.167808 3.015177 52 1 0 21.210723 6.003423 2.771549 53 6 0 25.457539 8.107474 4.551044 54 8 0 25.651123 8.750627 3.515659 55 26 0 19.433013 3.243428 2.863260 56 6 0 20.379259 0.025474 3.594875 57 6 0 19.998405 2.637502 -0.448272 58 6 0 18.509254 6.470467 2.119641 59 6 0 18.881913 3.834104 6.167180 60 7 0 20.073875 1.651514 1.786387 61 6 0 20.315262 0.383929 2.246911 62 6 0 20.508478 -0.554601 1.138283 63 6 0 20.448996 0.196603 -0.003758 64 6 0 20.181049 1.569773 0.417700 65 6 0 20.568954 -0.291269 -1.419206 66 6 0 20.590905 -2.051151 1.279240 67 6 0 19.211996 -2.702270 1.543297 68 6 0 18.243687 -2.761570 0.335137 69 8 0 18.708583 -2.839024 -0.820050 70 8 0 16.999363 -2.778590 0.652793 71 7 0 19.285936 4.358314 1.158848 72 6 0 19.594092 3.933797 -0.107206 73 6 0 19.412418 5.000813 -1.065889 74 6 0 18.977727 6.097218 -0.347885 75 6 0 18.910766 5.672008 1.045611 76 6 0 19.662956 4.876903 -2.542293 77 6 0 18.621791 7.463741 -0.842792 78 6 0 17.516197 7.498809 -1.907822 79 7 0 18.760470 4.834093 3.937616 80 6 0 18.444628 6.082748 3.458572 81 6 0 18.069015 6.966496 4.542644 82 6 0 18.156540 6.218753 5.697632 83 6 0 18.605666 4.890970 5.293027 84 6 0 17.706986 8.414608 4.369894 85 6 0 17.895659 6.619664 7.117192 86 6 0 16.488300 7.173629 7.384720 87 7 0 19.603350 2.147150 4.546375 88 6 0 19.357884 2.575980 5.823581 89 6 0 19.681940 1.531385 6.788834 90 6 0 20.135114 0.457053 6.073985 91 6 0 20.060867 0.860189 4.664440 92 6 0 19.516648 1.666019 8.273661 93 6 0 20.622901 -0.870708 6.580161 94 6 0 19.679700 -2.073651 6.320259 95 6 0 20.155203 -3.051488 5.182125 96 8 0 19.356700 -3.981688 4.929306 97 8 0 21.277383 -2.804379 4.650323 98 1 0 20.071532 2.525809 8.676055 99 1 0 18.463092 1.805704 8.554043 100 1 0 19.873960 0.770500 8.790739 101 1 0 18.414526 8.918295 3.697887 102 1 0 16.705205 8.544512 3.934842 103 1 0 17.724797 8.949119 5.323839 104 1 0 20.525295 4.231949 -2.745275 105 1 0 18.805179 4.434183 -3.069321 106 1 0 19.869769 5.850470 -2.996022 107 1 0 20.116535 -1.286868 -1.497424 108 1 0 20.048660 0.369330 -2.123167 109 1 0 21.619152 -0.348732 -1.745033 110 1 0 19.579422 -2.674624 7.234283 111 1 0 18.665189 -1.736907 6.076653 112 1 0 16.284577 8.074956 6.800178 113 1 0 15.749097 6.414770 7.105933 114 1 0 16.354309 7.412823 8.446671 115 1 0 17.800184 6.943855 -2.806171 116 1 0 16.614088 7.032166 -1.497736 117 1 0 17.274726 8.528871 -2.197202 118 1 0 19.381299 -3.729030 1.893751 119 1 0 18.720616 -2.204292 2.384180 120 1 0 21.566751 -1.135518 6.085174 121 1 0 20.829003 -0.771984 7.654409 122 1 0 21.003577 -2.484093 0.362126 123 1 0 21.244498 -2.322394 2.117145 124 1 0 18.724081 4.005793 7.226720 125 1 0 18.221663 7.494646 1.904909 126 1 0 20.150220 2.436029 -1.503207 127 1 0 20.697218 -0.988925 3.838140 128 1 0 18.030451 5.750816 7.763618 129 1 0 18.297817 8.086330 -0.005593 130 6 0 15.279252 -2.162409 3.968220 131 8 0 14.364723 -1.688047 4.645982 132 6 0 16.023580 -3.426754 4.375717 133 1 0 15.553489 -3.826015 5.277859 134 1 0 15.959929 -4.172387 3.573168 135 1 0 17.094467 -3.277259 4.568728 136 7 0 14.182979 -2.282278 0.494381 137 1 0 15.167223 -2.573918 0.413514 138 1 0 13.532474 -2.585360 -0.217044 139 6 0 21.361927 11.988747 0.569745 140 8 0 21.236735 12.144983 1.776994 141 6 0 21.343550 13.158958 -0.404867 142 1 0 21.830263 14.016963 0.064661 143 1 0 21.836393 12.932178 -1.355699 144 1 0 20.303082 13.436478 -0.612131 145 7 0 23.516562 9.611742 1.668853 146 1 0 24.245449 9.388238 2.351509 147 1 0 23.750886 10.151574 0.848888 148 6 0 22.027106 10.517444 5.981400 149 8 0 23.161765 10.642823 6.437817 150 6 0 21.332212 11.599415 5.174060 151 1 0 21.397807 11.386013 4.101811 152 1 0 20.270136 11.681299 5.433105 153 1 0 21.828563 12.552151 5.368178 154 7 0 26.104386 8.365493 5.718069 155 1 0 25.669789 8.004667 6.568772 156 1 0 26.557077 9.269805 5.778750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336304 0.0149056 0.0133513 Leave Link 202 at Tue Apr 1 23:32:30 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18753.2421254632 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 23:32:30 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75118 LenP2D= 218387. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1320 1311 1317 1318 1320 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 23:32:33 2025, MaxMem= 4026531840 cpu: 60.7 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 23:32:33 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000423 0.000193 -0.000266 Rot= 1.000000 -0.000011 0.000007 -0.000000 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98285155120 Leave Link 401 at Tue Apr 1 23:32:44 2025, MaxMem= 4026531840 cpu: 186.5 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88512713054 DIIS: error= 3.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88512713054 IErMin= 1 ErrMin= 3.57D-04 ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.804 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=2.35D-03 OVMax= 2.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 1.00D+00 E= -5072.88555603664 Delta-E= -0.000428906096 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88555603664 IErMin= 2 ErrMin= 4.04D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 2.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-01 0.107D+01 Coeff: -0.653D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=3.06D-04 DE=-4.29D-04 OVMax= 1.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.07D+00 E= -5072.88555494846 Delta-E= 0.000001088181 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88555603664 IErMin= 2 ErrMin= 4.04D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.674D+00 0.376D+00 Coeff: -0.501D-01 0.674D+00 0.376D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=2.51D-04 DE= 1.09D-06 OVMax= 1.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 1.08D+00 3.18D-01 E= -5072.88556086236 Delta-E= -0.000005913902 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88556086236 IErMin= 2 ErrMin= 4.04D-05 ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.297D+00 0.281D+00 0.446D+00 Coeff: -0.238D-01 0.297D+00 0.281D+00 0.446D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.13D-04 DE=-5.91D-06 OVMax= 7.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.39D-07 CP: 1.00D+00 1.09D+00 4.96D-01 4.48D-01 E= -5072.88556196896 Delta-E= -0.000001106604 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88556196896 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-02 0.116D+00 0.160D+00 0.364D+00 0.370D+00 Coeff: -0.990D-02 0.116D+00 0.160D+00 0.364D+00 0.370D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=9.72D-05 DE=-1.11D-06 OVMax= 1.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.09D+00 4.74D-01 5.77D-01 5.59D-01 E= -5072.88556223447 Delta-E= -0.000000265503 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88556223447 IErMin= 6 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-02 0.494D-01 0.902D-01 0.240D+00 0.321D+00 0.305D+00 Coeff: -0.453D-02 0.494D-01 0.902D-01 0.240D+00 0.321D+00 0.305D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=6.04D-05 DE=-2.66D-07 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.09D+00 4.71D-01 6.13D-01 5.71D-01 CP: 4.77D-01 E= -5072.88556228497 Delta-E= -0.000000050506 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88556228497 IErMin= 7 ErrMin= 5.26D-06 ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-03 0.500D-02 0.284D-01 0.978D-01 0.170D+00 0.288D+00 Coeff-Com: 0.412D+00 Coeff: -0.781D-03 0.500D-02 0.284D-01 0.978D-01 0.170D+00 0.288D+00 Coeff: 0.412D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.19D-05 DE=-5.05D-08 OVMax= 5.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 1.09D+00 4.82D-01 6.09D-01 6.10D-01 CP: 5.60D-01 4.85D-01 E= -5072.88556230371 Delta-E= -0.000000018739 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88556230371 IErMin= 8 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.782D-02-0.368D-03 0.147D-01 0.472D-01 0.127D+00 Coeff-Com: 0.282D+00 0.537D+00 Coeff: 0.454D-03-0.782D-02-0.368D-03 0.147D-01 0.472D-01 0.127D+00 Coeff: 0.282D+00 0.537D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=1.38D-05 DE=-1.87D-08 OVMax= 2.24D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 1.00D+00 1.09D+00 4.81D-01 6.15D-01 6.16D-01 CP: 5.88D-01 6.33D-01 9.30D-01 E= -5072.88556230529 Delta-E= -0.000000001579 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88556230529 IErMin= 9 ErrMin= 5.88D-07 ErrMax= 5.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.495D-02-0.370D-02-0.436D-02 0.450D-02 0.335D-01 Coeff-Com: 0.999D-01 0.295D+00 0.579D+00 Coeff: 0.346D-03-0.495D-02-0.370D-02-0.436D-02 0.450D-02 0.335D-01 Coeff: 0.999D-01 0.295D+00 0.579D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=9.44D-06 DE=-1.58D-09 OVMax= 1.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.09D+00 4.81D-01 6.16D-01 6.24D-01 CP: 6.12D-01 6.70D-01 1.16D+00 1.03D+00 E= -5072.88556230736 Delta-E= -0.000000002066 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88556230736 IErMin=10 ErrMin= 4.52D-07 ErrMax= 4.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-04-0.601D-03-0.284D-02-0.100D-01-0.168D-01-0.281D-01 Coeff-Com: -0.409D-01 0.769D-02 0.462D+00 0.629D+00 Coeff: 0.849D-04-0.601D-03-0.284D-02-0.100D-01-0.168D-01-0.281D-01 Coeff: -0.409D-01 0.769D-02 0.462D+00 0.629D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=1.11D-05 DE=-2.07D-09 OVMax= 1.93D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.09D+00 4.82D-01 6.17D-01 6.29D-01 CP: 6.29D-01 7.22D-01 1.35D+00 1.52D+00 8.56D-01 E= -5072.88556230734 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -5072.88556230736 IErMin=11 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.286D-02-0.128D-03-0.634D-02-0.191D-01-0.487D-01 Coeff-Com: -0.107D+00-0.193D+00 0.456D-01 0.595D+00 0.731D+00 Coeff: -0.154D-03 0.286D-02-0.128D-03-0.634D-02-0.191D-01-0.487D-01 Coeff: -0.107D+00-0.193D+00 0.456D-01 0.595D+00 0.731D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.31D-05 DE= 1.82D-11 OVMax= 2.23D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.86D-09 CP: 1.00D+00 1.09D+00 4.82D-01 6.19D-01 6.34D-01 CP: 6.43D-01 7.72D-01 1.61D+00 1.90D+00 1.53D+00 CP: 9.39D-01 E= -5072.88556230759 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88556230759 IErMin=12 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.237D-02 0.834D-03-0.141D-02-0.884D-02-0.270D-01 Coeff-Com: -0.678D-01-0.150D+00-0.126D+00 0.233D+00 0.568D+00 0.577D+00 Coeff: -0.145D-03 0.237D-02 0.834D-03-0.141D-02-0.884D-02-0.270D-01 Coeff: -0.678D-01-0.150D+00-0.126D+00 0.233D+00 0.568D+00 0.577D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=6.79D-06 DE=-2.55D-10 OVMax= 1.07D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.30D-09 CP: 1.00D+00 1.09D+00 4.82D-01 6.19D-01 6.36D-01 CP: 6.54D-01 7.90D-01 1.73D+00 2.14D+00 1.69D+00 CP: 1.35D+00 8.26D-01 E= -5072.88556230716 Delta-E= 0.000000000437 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88556230759 IErMin=13 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-12 BMatP= 2.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.583D-03 0.607D-03 0.134D-02 0.101D-02-0.904D-03 Coeff-Com: -0.672D-02-0.336D-01-0.105D+00-0.602D-01 0.124D+00 0.404D+00 Coeff-Com: 0.675D+00 Coeff: -0.445D-04 0.583D-03 0.607D-03 0.134D-02 0.101D-02-0.904D-03 Coeff: -0.672D-02-0.336D-01-0.105D+00-0.602D-01 0.124D+00 0.404D+00 Coeff: 0.675D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.72D-09 MaxDP=3.93D-06 DE= 4.37D-10 OVMax= 5.18D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.62D-09 CP: 1.00D+00 1.09D+00 4.82D-01 6.19D-01 6.37D-01 CP: 6.57D-01 8.04D-01 1.79D+00 2.25D+00 1.84D+00 CP: 1.48D+00 1.10D+00 9.27D-01 E= -5072.88556230744 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -5072.88556230759 IErMin=14 ErrMin= 2.19D-08 ErrMax= 2.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 7.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-06-0.105D-03 0.203D-03 0.110D-02 0.231D-02 0.483D-02 Coeff-Com: 0.903D-02 0.792D-02-0.411D-01-0.838D-01-0.350D-01 0.141D+00 Coeff-Com: 0.425D+00 0.568D+00 Coeff: 0.365D-06-0.105D-03 0.203D-03 0.110D-02 0.231D-02 0.483D-02 Coeff: 0.903D-02 0.792D-02-0.411D-01-0.838D-01-0.350D-01 0.141D+00 Coeff: 0.425D+00 0.568D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=1.28D-06 DE=-2.80D-10 OVMax= 1.37D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.43D-09 CP: 1.00D+00 1.09D+00 4.82D-01 6.19D-01 6.37D-01 CP: 6.58D-01 8.07D-01 1.81D+00 2.28D+00 1.88D+00 CP: 1.55D+00 1.18D+00 1.09D+00 8.47D-01 E= -5072.88556230790 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -5072.88556230790 IErMin=15 ErrMin= 1.64D-08 ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-05-0.186D-03 0.185D-04 0.485D-03 0.137D-02 0.356D-02 Coeff-Com: 0.752D-02 0.122D-01-0.687D-02-0.451D-01-0.481D-01 0.142D-01 Coeff-Com: 0.152D+00 0.383D+00 0.525D+00 Coeff: 0.893D-05-0.186D-03 0.185D-04 0.485D-03 0.137D-02 0.356D-02 Coeff: 0.752D-02 0.122D-01-0.687D-02-0.451D-01-0.481D-01 0.142D-01 Coeff: 0.152D+00 0.383D+00 0.525D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.20D-09 MaxDP=5.20D-07 DE=-4.66D-10 OVMax= 5.83D-07 SCF Done: E(RB3LYP) = -5072.88556231 A.U. after 15 cycles NFock= 15 Conv=0.12D-08 -V/T= 2.0158 KE= 4.994054723466D+03 PE=-4.948983414987D+04 EE= 2.066965173863D+04 Leave Link 502 at Tue Apr 1 23:38:25 2025, MaxMem= 4026531840 cpu: 6125.5 elap: 341.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:38:25 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75118 LenP2D= 218387. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:38:26 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:38:26 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 23:39:45 2025, MaxMem= 4026531840 cpu: 1418.4 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89951917D+01 1.06593044D+00-1.32067742D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000322610 -0.000055782 -0.000652492 2 1 -0.000220499 0.000093824 0.000399765 3 6 -0.000044435 -0.000017543 -0.000101572 4 1 0.000029182 -0.000038585 0.000023134 5 6 0.000109784 -0.000064777 0.000439292 6 1 -0.000031656 0.000072128 -0.000059704 7 1 -0.000004861 0.000020206 -0.000085630 8 6 -0.000074438 0.000079575 -0.000206340 9 1 0.000012369 -0.000002324 0.000000533 10 1 0.000020886 -0.000007601 -0.000005397 11 16 0.000058356 0.000107624 -0.000150036 12 6 -0.000040581 -0.000049692 0.000022672 13 1 -0.000000436 0.000002383 0.000017293 14 1 -0.000003219 -0.000008067 0.000011877 15 1 -0.000002733 0.000014793 -0.000003076 16 6 0.000069600 -0.000135361 -0.000392531 17 8 -0.000161828 0.000084550 0.000094679 18 7 0.000008398 -0.000023575 -0.000028413 19 1 -0.000013653 -0.000007809 -0.000010290 20 6 0.000058053 -0.000015206 -0.000052717 21 1 -0.000002094 -0.000019649 -0.000002562 22 6 -0.000150384 0.000024031 0.000094965 23 1 0.000007878 -0.000023047 0.000019595 24 1 -0.000005001 0.000006083 0.000005083 25 16 0.000240217 0.000173574 -0.000122104 26 6 0.000005137 0.000090365 -0.000007185 27 8 0.000012876 -0.000032225 -0.000020816 28 7 -0.000238393 0.000231888 0.000344913 29 1 0.000151122 -0.000078475 -0.000163868 30 6 0.000026140 -0.000034047 0.000004684 31 1 0.000003813 0.000014315 -0.000029623 32 6 -0.000071912 0.000051381 -0.000008352 33 1 0.000021486 -0.000020019 0.000001879 34 1 0.000001979 -0.000016630 -0.000014599 35 16 0.000022538 -0.000007099 0.000020150 36 6 0.000137875 0.000061970 0.000001511 37 8 -0.000035628 -0.000061930 -0.000035525 38 7 0.000018650 0.000093979 0.000093617 39 1 -0.000036281 -0.000071071 -0.000020787 40 6 0.000016344 -0.000033934 -0.000025917 41 1 0.000003472 0.000020673 -0.000003360 42 6 0.000008529 0.000005732 0.000004306 43 1 -0.000008883 0.000007233 -0.000003937 44 1 -0.000010378 0.000014746 -0.000047070 45 6 0.000001421 -0.000030036 0.000041922 46 7 -0.000054035 0.000020980 0.000121263 47 1 0.000005275 -0.000011013 -0.000017695 48 6 0.000074021 0.000072681 -0.000063451 49 1 0.000000395 0.000002014 0.000012447 50 7 0.000104688 -0.000234942 -0.000032097 51 6 -0.000021722 0.000072328 -0.000056305 52 1 0.000007505 -0.000023975 0.000022518 53 6 0.000132879 -0.000161973 -0.000082024 54 8 -0.000003660 0.000008328 0.000108474 55 26 -0.000132912 -0.000056763 0.000161215 56 6 0.000004518 0.000056959 -0.000024692 57 6 -0.000004183 0.000119066 -0.000000566 58 6 -0.000047009 0.000027862 0.000318411 59 6 -0.000055177 0.000092357 0.000047520 60 7 0.000045560 0.000119192 -0.000021561 61 6 0.000041797 -0.000077378 0.000006642 62 6 -0.000039458 0.000029882 0.000086057 63 6 0.000035789 -0.000025225 -0.000007559 64 6 -0.000093409 -0.000099830 0.000015712 65 6 0.000008916 0.000078622 -0.000021978 66 6 -0.000131241 0.000023642 -0.000037658 67 6 0.000134607 -0.000091409 -0.000006049 68 6 0.000146055 -0.000071222 -0.000031524 69 8 -0.000086932 0.000082949 0.000029412 70 8 -0.000176792 0.000161392 0.000308112 71 7 0.000013112 0.000118051 0.000078213 72 6 0.000049183 0.000012307 -0.000170621 73 6 -0.000038466 -0.000091634 0.000029338 74 6 0.000044599 0.000110145 -0.000058185 75 6 0.000038770 -0.000259039 -0.000143622 76 6 0.000008991 0.000020916 0.000012247 77 6 -0.000242364 -0.000196667 0.000088037 78 6 0.000055631 0.000013578 0.000016028 79 7 -0.000036565 -0.000007634 0.000028222 80 6 0.000062042 -0.000069623 -0.000276441 81 6 -0.000176556 0.000013767 0.000179667 82 6 0.000143116 0.000232886 -0.000106626 83 6 0.000031553 -0.000135166 -0.000028465 84 6 0.000104677 0.000014936 -0.000033264 85 6 -0.000013287 -0.000042870 0.000061825 86 6 0.000009528 0.000022281 -0.000032128 87 7 -0.000223007 0.000103819 0.000012449 88 6 0.000127376 -0.000123910 -0.000016196 89 6 -0.000075111 0.000026212 0.000090230 90 6 0.000028568 0.000028656 -0.000152940 91 6 0.000108261 -0.000127402 0.000036557 92 6 0.000006747 0.000000243 0.000010930 93 6 0.000062616 -0.000066862 0.000099273 94 6 -0.000073491 0.000093826 -0.000114731 95 6 -0.000034082 -0.000092074 -0.000194282 96 8 0.000002285 0.000133547 0.000073923 97 8 0.000012313 0.000033174 0.000035022 98 1 0.000002792 -0.000007806 -0.000008242 99 1 0.000005911 0.000003359 -0.000005012 100 1 -0.000013508 0.000007363 -0.000004356 101 1 0.000001160 -0.000009653 0.000039521 102 1 0.000016760 0.000012283 -0.000012085 103 1 -0.000081348 -0.000011090 0.000020247 104 1 0.000002089 -0.000003874 0.000000416 105 1 0.000006300 0.000004669 -0.000000994 106 1 0.000009108 -0.000003235 0.000005644 107 1 0.000015378 -0.000021542 -0.000003062 108 1 -0.000022628 -0.000005220 0.000038140 109 1 -0.000023669 -0.000030926 -0.000006994 110 1 0.000027186 -0.000012002 0.000061725 111 1 0.000012786 -0.000022403 0.000027701 112 1 -0.000002565 -0.000003778 0.000019688 113 1 -0.000012310 -0.000002952 0.000012095 114 1 0.000012629 -0.000007143 -0.000009512 115 1 -0.000014942 0.000008504 0.000002090 116 1 -0.000013236 -0.000004561 -0.000004728 117 1 0.000008293 -0.000015208 0.000009380 118 1 -0.000079179 0.000006309 0.000060462 119 1 -0.000069268 -0.000023661 0.000005900 120 1 -0.000015811 0.000001250 0.000015151 121 1 0.000020754 0.000023377 -0.000009798 122 1 0.000048148 0.000031120 -0.000005842 123 1 -0.000002458 -0.000015424 0.000003945 124 1 -0.000002707 -0.000014896 -0.000020000 125 1 0.000000015 -0.000021613 -0.000022264 126 1 0.000015829 -0.000008409 -0.000007128 127 1 -0.000060315 -0.000042369 0.000026258 128 1 -0.000032424 0.000000934 -0.000011816 129 1 0.000020939 0.000017677 -0.000031809 130 6 0.000003100 0.000001778 0.000271157 131 8 0.000147837 0.000000318 -0.000087146 132 6 -0.000068464 -0.000270119 -0.000068164 133 1 0.000001720 0.000008735 -0.000001031 134 1 0.000034245 0.000044880 0.000022381 135 1 0.000044472 0.000137923 -0.000016172 136 7 -0.000204587 0.000258450 0.000155945 137 1 0.000384063 -0.000232095 -0.000060601 138 1 -0.000086927 -0.000041560 0.000002494 139 6 -0.000205881 0.000022528 0.000015309 140 8 0.000074242 0.000009904 -0.000012289 141 6 0.000026602 0.000027835 0.000041925 142 1 0.000014519 0.000009322 -0.000015426 143 1 0.000018886 -0.000005473 -0.000003181 144 1 0.000014031 -0.000023459 -0.000014023 145 7 -0.000190320 0.000138520 0.000106140 146 1 0.000058713 -0.000036222 -0.000094462 147 1 0.000032089 -0.000065280 -0.000029328 148 6 0.000062198 -0.000261900 -0.000249319 149 8 -0.000034665 0.000101056 -0.000034496 150 6 -0.000046160 -0.000245024 -0.000003706 151 1 0.000060457 0.000066172 0.000036793 152 1 0.000048305 0.000071703 -0.000015786 153 1 -0.000014838 0.000108353 0.000056215 154 7 -0.000011544 0.000005333 0.000037821 155 1 -0.000022123 0.000027320 0.000004017 156 1 -0.000023013 0.000015363 0.000023165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652492 RMS 0.000096051 Leave Link 716 at Tue Apr 1 23:39:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333880 RMS 0.000165517 Search for a local minimum. Step number 89 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16552D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 DE= -3.54D-05 DEPred=-1.16D-05 R= 3.05D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 1.7933D+00 2.7051D-01 Trust test= 3.05D+00 RLast= 9.02D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 0 ITU= 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00049 0.00093 0.00106 0.00131 0.00154 Eigenvalues --- 0.00231 0.00238 0.00259 0.00268 0.00305 Eigenvalues --- 0.00333 0.00404 0.00413 0.00458 0.00485 Eigenvalues --- 0.00545 0.00581 0.00601 0.00663 0.00679 Eigenvalues --- 0.00710 0.00733 0.00782 0.00800 0.00828 Eigenvalues --- 0.00875 0.00899 0.00966 0.01043 0.01099 Eigenvalues --- 0.01158 0.01228 0.01242 0.01288 0.01321 Eigenvalues --- 0.01358 0.01398 0.01406 0.01418 0.01444 Eigenvalues --- 0.01465 0.01503 0.01529 0.01564 0.01578 Eigenvalues --- 0.01599 0.01612 0.01628 0.01648 0.01684 Eigenvalues --- 0.01711 0.01749 0.01809 0.01890 0.01904 Eigenvalues --- 0.01929 0.01940 0.01968 0.01977 0.01984 Eigenvalues --- 0.02013 0.02024 0.02060 0.02072 0.02081 Eigenvalues --- 0.02120 0.02142 0.02155 0.02165 0.02182 Eigenvalues --- 0.02196 0.02212 0.02246 0.02270 0.02315 Eigenvalues --- 0.02362 0.02472 0.02495 0.02576 0.02627 Eigenvalues --- 0.02818 0.02873 0.02904 0.03001 0.03029 Eigenvalues --- 0.03179 0.03313 0.03376 0.03450 0.03561 Eigenvalues --- 0.03645 0.03740 0.03805 0.03848 0.03923 Eigenvalues --- 0.04115 0.04208 0.04234 0.04361 0.04401 Eigenvalues --- 0.04630 0.04681 0.04752 0.04810 0.04830 Eigenvalues --- 0.04880 0.04990 0.05027 0.05045 0.05083 Eigenvalues --- 0.05174 0.05216 0.05345 0.05353 0.05358 Eigenvalues --- 0.05428 0.05476 0.05600 0.05670 0.05675 Eigenvalues --- 0.05680 0.05708 0.05767 0.05806 0.05854 Eigenvalues --- 0.05982 0.06071 0.06149 0.06275 0.06518 Eigenvalues --- 0.06596 0.06694 0.06832 0.06843 0.06968 Eigenvalues --- 0.06992 0.07011 0.07025 0.07071 0.07072 Eigenvalues --- 0.07079 0.07180 0.07185 0.07195 0.07212 Eigenvalues --- 0.07291 0.07368 0.07451 0.07491 0.07520 Eigenvalues --- 0.07644 0.07766 0.07939 0.08048 0.08356 Eigenvalues --- 0.08671 0.09015 0.09284 0.09312 0.09668 Eigenvalues --- 0.09777 0.09885 0.09940 0.09972 0.10445 Eigenvalues --- 0.10501 0.10917 0.11240 0.11647 0.11702 Eigenvalues --- 0.11883 0.12239 0.12705 0.13038 0.13179 Eigenvalues --- 0.13400 0.13623 0.13644 0.13704 0.13911 Eigenvalues --- 0.14061 0.14318 0.14327 0.14652 0.15258 Eigenvalues --- 0.15303 0.15508 0.15677 0.15787 0.15809 Eigenvalues --- 0.15835 0.15907 0.15927 0.15952 0.15969 Eigenvalues --- 0.15981 0.15982 0.15992 0.15993 0.15997 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16005 0.16006 0.16007 0.16009 0.16015 Eigenvalues --- 0.16018 0.16026 0.16035 0.16041 0.16060 Eigenvalues --- 0.16087 0.16111 0.16132 0.16136 0.16210 Eigenvalues --- 0.16220 0.16330 0.16368 0.16486 0.16509 Eigenvalues --- 0.16668 0.16956 0.17283 0.17640 0.17887 Eigenvalues --- 0.18050 0.18417 0.18456 0.18869 0.18949 Eigenvalues --- 0.19119 0.19343 0.19487 0.19643 0.20040 Eigenvalues --- 0.20197 0.20552 0.20725 0.21001 0.21335 Eigenvalues --- 0.21727 0.21900 0.22442 0.22635 0.22833 Eigenvalues --- 0.22891 0.22974 0.23115 0.23132 0.23375 Eigenvalues --- 0.23538 0.23587 0.23619 0.23689 0.23743 Eigenvalues --- 0.23779 0.23967 0.24037 0.24192 0.24265 Eigenvalues --- 0.24308 0.24450 0.24457 0.24684 0.24697 Eigenvalues --- 0.24758 0.24837 0.24875 0.24893 0.24919 Eigenvalues --- 0.24936 0.24964 0.24983 0.24990 0.25005 Eigenvalues --- 0.25024 0.25050 0.25074 0.25266 0.25345 Eigenvalues --- 0.25424 0.25569 0.25901 0.26324 0.26461 Eigenvalues --- 0.26636 0.27181 0.27486 0.27553 0.27826 Eigenvalues --- 0.28011 0.28153 0.28314 0.28446 0.28539 Eigenvalues --- 0.28697 0.28728 0.28752 0.29054 0.29605 Eigenvalues --- 0.29906 0.30184 0.30564 0.30650 0.30856 Eigenvalues --- 0.31384 0.31663 0.31805 0.31885 0.32018 Eigenvalues --- 0.32410 0.32467 0.32484 0.32521 0.32736 Eigenvalues --- 0.32850 0.33308 0.33469 0.33751 0.33818 Eigenvalues --- 0.33867 0.33885 0.33905 0.33914 0.33949 Eigenvalues --- 0.33955 0.33964 0.33978 0.33990 0.34010 Eigenvalues --- 0.34022 0.34066 0.34108 0.34147 0.34159 Eigenvalues --- 0.34168 0.34187 0.34212 0.34226 0.34238 Eigenvalues --- 0.34253 0.34270 0.34294 0.34329 0.34336 Eigenvalues --- 0.34342 0.34360 0.34363 0.34374 0.34380 Eigenvalues --- 0.34393 0.34406 0.34416 0.34426 0.34439 Eigenvalues --- 0.34443 0.34450 0.34453 0.34461 0.34496 Eigenvalues --- 0.34508 0.34527 0.34551 0.34566 0.34593 Eigenvalues --- 0.34604 0.34674 0.34694 0.34711 0.34724 Eigenvalues --- 0.34749 0.34854 0.34964 0.35053 0.35206 Eigenvalues --- 0.35316 0.35442 0.35571 0.35600 0.35647 Eigenvalues --- 0.35763 0.36143 0.36314 0.36382 0.37028 Eigenvalues --- 0.37450 0.37560 0.38183 0.38661 0.39182 Eigenvalues --- 0.39444 0.39593 0.40893 0.41094 0.41698 Eigenvalues --- 0.41920 0.42206 0.43031 0.43881 0.44181 Eigenvalues --- 0.44650 0.44790 0.45211 0.45272 0.45382 Eigenvalues --- 0.45471 0.45908 0.45946 0.46007 0.46039 Eigenvalues --- 0.46109 0.46364 0.47039 0.47768 0.48419 Eigenvalues --- 0.48507 0.48701 0.48929 0.49044 0.49334 Eigenvalues --- 0.50059 0.50648 0.51283 0.51362 0.52121 Eigenvalues --- 0.52470 0.52639 0.52785 0.53208 0.54339 Eigenvalues --- 0.55543 0.58548 0.58931 0.65151 0.72607 Eigenvalues --- 0.75064 0.75887 0.78806 0.82679 0.84126 Eigenvalues --- 0.85751 0.88178 0.89826 0.90664 0.91266 Eigenvalues --- 0.91939 0.92431 0.93182 1.49294 2.61775 Eigenvalues --- 5.04356 5.71743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.51814648D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.54D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4638383803D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.31D-06 Info= 0 Equed=N FErr= 6.39D-11 BErr= 9.27D-17 Old DIIS coefficients: 2.66577 0.03180 -3.17450 -0.71204 2.27461 Old DIIS coefficients: 1.56956 -0.77290 -1.31821 0.17063 0.26527 DidBck=F Rises=F RFO-DIIS coefs: 1.91575 0.02285 -2.00000 -0.51170 1.63464 RFO-DIIS coefs: 1.12796 -0.55544 -0.94733 0.12262 0.19064 Iteration 1 RMS(Cart)= 0.01188460 RMS(Int)= 0.00011230 Iteration 2 RMS(Cart)= 0.00014922 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001369 ITry= 1 IFail=0 DXMaxC= 8.88D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95887 -0.00042 -0.00138 -0.00012 -0.00149 1.95738 R2 2.74745 0.00011 0.00011 0.00028 0.00038 2.74783 R3 2.58676 0.00008 0.00063 0.00035 0.00098 2.58774 R4 2.06255 -0.00002 -0.00016 0.00003 -0.00013 2.06241 R5 2.92420 -0.00030 -0.00050 0.00003 -0.00047 2.92373 R6 2.92878 0.00014 0.00053 0.00003 0.00056 2.92933 R7 2.07166 -0.00001 0.00002 0.00014 0.00016 2.07182 R8 2.07227 0.00005 0.00030 0.00014 0.00044 2.07271 R9 2.89057 -0.00018 -0.00055 -0.00063 -0.00118 2.88939 R10 2.06296 0.00001 0.00008 -0.00019 -0.00011 2.06284 R11 2.06015 0.00002 0.00005 0.00021 0.00026 2.06041 R12 3.48477 0.00024 -0.00018 -0.00028 -0.00046 3.48431 R13 3.44999 -0.00003 -0.00017 -0.00022 -0.00039 3.44960 R14 4.80995 -0.00026 -0.00027 -0.00124 -0.00151 4.80844 R15 2.06589 -0.00000 -0.00003 0.00003 0.00000 2.06589 R16 2.06393 -0.00000 0.00004 -0.00000 0.00004 2.06397 R17 2.06599 0.00000 0.00002 0.00003 0.00005 2.06604 R18 2.32672 0.00017 0.00051 0.00014 0.00065 2.32737 R19 2.57565 -0.00001 -0.00088 -0.00044 -0.00132 2.57433 R20 1.91929 0.00001 -0.00007 -0.00005 -0.00013 1.91916 R21 2.76389 0.00001 0.00005 -0.00006 -0.00001 2.76388 R22 2.59881 0.00005 0.00006 0.00005 0.00011 2.59892 R23 2.06881 0.00000 0.00004 0.00000 0.00004 2.06885 R24 2.91684 -0.00001 -0.00040 -0.00004 -0.00044 2.91640 R25 2.90648 -0.00010 0.00034 -0.00007 0.00027 2.90675 R26 2.06936 0.00000 0.00005 -0.00000 0.00005 2.06941 R27 2.06742 -0.00000 0.00000 0.00002 0.00002 2.06744 R28 3.46200 -0.00016 0.00004 0.00004 0.00009 3.46208 R29 3.59032 0.00017 0.00123 0.00019 0.00143 3.59175 R30 2.33209 -0.00001 -0.00002 0.00015 0.00013 2.33222 R31 2.54792 -0.00008 -0.00009 -0.00015 -0.00024 2.54768 R32 1.91350 -0.00010 -0.00039 -0.00008 -0.00047 1.91303 R33 2.74533 0.00002 -0.00011 -0.00035 -0.00046 2.74487 R34 2.58669 -0.00007 -0.00016 -0.00015 -0.00031 2.58638 R35 2.07093 -0.00002 -0.00015 0.00000 -0.00015 2.07079 R36 2.90878 0.00008 0.00001 0.00022 0.00023 2.90901 R37 2.91004 0.00008 0.00022 -0.00028 -0.00006 2.90999 R38 2.06753 0.00000 0.00008 0.00004 0.00013 2.06765 R39 2.06579 0.00000 -0.00001 -0.00002 -0.00004 2.06575 R40 3.48115 0.00008 -0.00019 -0.00003 -0.00022 3.48093 R41 3.57661 0.00005 0.00010 -0.00048 -0.00038 3.57623 R42 2.33699 -0.00003 0.00013 0.00009 0.00021 2.33721 R43 2.56179 -0.00007 -0.00037 -0.00005 -0.00043 2.56136 R44 1.93197 0.00000 -0.00006 0.00003 -0.00003 1.93194 R45 2.75778 0.00003 0.00004 0.00008 0.00013 2.75791 R46 2.06795 -0.00001 -0.00001 0.00000 -0.00001 2.06794 R47 2.91324 0.00003 -0.00023 -0.00007 -0.00029 2.91295 R48 2.92069 -0.00004 -0.00012 0.00000 -0.00011 2.92058 R49 2.06192 0.00001 0.00007 0.00003 0.00010 2.06202 R50 2.07571 0.00000 0.00001 -0.00001 -0.00000 2.07571 R51 2.82759 -0.00002 -0.00005 0.00004 -0.00001 2.82758 R52 2.62400 -0.00009 0.00001 0.00005 0.00007 2.62407 R53 2.59468 0.00013 -0.00011 -0.00001 -0.00012 2.59456 R54 1.90668 0.00000 0.00001 -0.00000 0.00001 1.90669 R55 2.57154 -0.00014 -0.00008 0.00002 -0.00006 2.57148 R56 2.03995 -0.00000 0.00001 0.00001 0.00002 2.03998 R57 2.49438 -0.00000 -0.00006 -0.00003 -0.00009 2.49429 R58 2.60643 0.00008 0.00016 0.00003 0.00019 2.60662 R59 3.84572 0.00010 0.00080 0.00022 0.00102 3.84674 R60 2.03885 -0.00003 -0.00004 -0.00000 -0.00004 2.03881 R61 2.33222 -0.00009 -0.00014 0.00001 -0.00013 2.33209 R62 2.56817 0.00004 0.00024 0.00001 0.00025 2.56842 R63 3.82853 -0.00025 -0.00075 -0.00033 -0.00108 3.82744 R64 3.85876 0.00007 0.00028 0.00038 0.00066 3.85942 R65 3.84352 -0.00001 -0.00040 -0.00012 -0.00051 3.84301 R66 3.80944 0.00004 0.00041 -0.00008 0.00033 3.80976 R67 2.63858 -0.00016 0.00004 0.00010 0.00015 2.63873 R68 2.63350 -0.00026 -0.00022 -0.00009 -0.00030 2.63320 R69 2.06082 0.00003 0.00003 -0.00003 -0.00001 2.06082 R70 2.62074 0.00013 0.00008 0.00001 0.00009 2.62082 R71 2.64574 0.00006 -0.00012 0.00001 -0.00010 2.64563 R72 2.04974 0.00001 0.00011 -0.00002 0.00008 2.04983 R73 2.64041 0.00016 0.00057 0.00005 0.00062 2.64103 R74 2.63699 -0.00011 -0.00055 -0.00013 -0.00067 2.63632 R75 2.05082 -0.00002 -0.00005 0.00002 -0.00003 2.05079 R76 2.64388 -0.00004 -0.00024 -0.00005 -0.00029 2.64359 R77 2.62358 0.00003 0.00032 0.00016 0.00048 2.62406 R78 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0.00153 0.00345 0.00497 0.02483 D364 -0.78219 -0.00004 -0.00018 -0.01657 -0.01675 -0.79894 D365 1.30375 -0.00004 0.00015 -0.01764 -0.01749 1.28626 D366 -2.87082 -0.00007 -0.00065 -0.01704 -0.01769 -2.88851 D367 2.32415 -0.00003 -0.00128 -0.01957 -0.02084 2.30330 D368 -1.87310 -0.00002 -0.00095 -0.02063 -0.02158 -1.89468 D369 0.23552 -0.00005 -0.00175 -0.02004 -0.02178 0.21374 D370 3.09019 0.00001 -0.00058 0.00007 -0.00051 3.08968 D371 -0.01819 0.00006 -0.00025 0.00121 0.00096 -0.01724 D372 -0.02848 -0.00001 -0.00090 -0.00201 -0.00291 -0.03139 D373 -3.13686 0.00005 -0.00058 -0.00087 -0.00145 -3.13831 D374 -1.14720 -0.00018 -0.00120 -0.00015 -0.00136 -1.14856 D375 1.00179 -0.00011 -0.00154 -0.00042 -0.00197 0.99982 D376 3.10451 -0.00014 -0.00174 -0.00073 -0.00248 3.10202 D377 1.96582 -0.00016 -0.00080 0.00244 0.00163 1.96746 D378 -2.16837 -0.00009 -0.00114 0.00217 0.00102 -2.16735 D379 -0.06565 -0.00012 -0.00134 0.00185 0.00051 -0.06514 D380 1.15974 0.00003 -0.00052 -0.00014 -0.00066 1.15908 D381 -3.03921 0.00005 0.00007 -0.00027 -0.00019 -3.03940 D382 -0.95775 0.00004 -0.00040 -0.00010 -0.00050 -0.95825 D383 -1.05947 -0.00003 -0.00009 -0.00018 -0.00027 -1.05974 D384 1.02477 -0.00001 0.00050 -0.00031 0.00020 1.02497 D385 3.10622 -0.00002 0.00003 -0.00013 -0.00011 3.10612 D386 3.10395 -0.00003 -0.00005 0.00016 0.00011 3.10405 D387 -1.09500 -0.00001 0.00055 0.00003 0.00057 -1.09442 D388 0.98646 -0.00002 0.00007 0.00020 0.00027 0.98673 D389 0.05916 0.00000 0.00208 -0.00032 0.00176 0.06092 D390 -3.06964 0.00002 0.00213 0.00026 0.00239 -3.06726 D391 3.13851 0.00000 -0.00027 -0.00030 -0.00057 3.13794 D392 0.00971 0.00002 -0.00022 0.00028 0.00006 0.00977 D393 -0.11200 -0.00017 -0.00247 -0.00075 -0.00322 -0.11522 D394 3.05923 -0.00001 -0.00256 -0.00040 -0.00296 3.05627 D395 3.09286 -0.00017 -0.00011 -0.00079 -0.00090 3.09197 D396 -0.01910 -0.00001 -0.00021 -0.00043 -0.00064 -0.01974 D397 -3.12527 -0.00001 0.00063 0.00056 0.00119 -3.12408 D398 0.02429 0.00001 -0.00003 0.00026 0.00024 0.02453 D399 0.00369 -0.00003 0.00058 -0.00001 0.00057 0.00426 D400 -3.12994 -0.00001 -0.00007 -0.00031 -0.00038 -3.13032 D401 -0.01454 0.00002 -0.00066 -0.00024 -0.00090 -0.01544 D402 3.12144 0.00008 -0.00106 -0.00122 -0.00227 3.11917 D403 3.11865 -0.00000 0.00003 0.00007 0.00010 3.11875 D404 -0.02856 0.00006 -0.00037 -0.00091 -0.00127 -0.02983 D405 -0.98979 -0.00002 -0.00052 -0.00119 -0.00171 -0.99151 D406 1.10442 -0.00002 -0.00058 -0.00117 -0.00175 1.10267 D407 -3.09077 -0.00002 -0.00063 -0.00123 -0.00186 -3.09263 D408 2.16155 0.00001 -0.00132 -0.00155 -0.00288 2.15868 D409 -2.02742 0.00001 -0.00138 -0.00154 -0.00291 -2.03033 D410 0.06058 0.00001 -0.00143 -0.00160 -0.00303 0.05755 D411 -3.09061 0.00015 0.00049 0.00078 0.00127 -3.08934 D412 0.02163 -0.00001 0.00057 0.00043 0.00100 0.02263 D413 0.05637 0.00010 0.00086 0.00173 0.00259 0.05897 D414 -3.11457 -0.00006 0.00094 0.00137 0.00232 -3.11225 D415 1.89682 -0.00001 -0.00249 0.00026 -0.00223 1.89459 D416 -2.31498 -0.00009 -0.00218 0.00033 -0.00185 -2.31683 D417 -0.27120 -0.00003 -0.00255 0.00025 -0.00231 -0.27351 D418 -1.25143 0.00006 -0.00295 -0.00091 -0.00386 -1.25528 D419 0.81996 -0.00002 -0.00265 -0.00083 -0.00348 0.81648 D420 2.86373 0.00004 -0.00302 -0.00092 -0.00393 2.85980 D421 1.84592 -0.00011 -0.00831 -0.00234 -0.01065 1.83527 D422 -2.33558 -0.00005 -0.00993 -0.00266 -0.01259 -2.34817 D423 -0.30157 -0.00006 -0.01034 -0.00253 -0.01287 -0.31444 D424 -0.27135 -0.00003 -0.00853 -0.00242 -0.01095 -0.28229 D425 1.83034 0.00003 -0.01014 -0.00274 -0.01289 1.81745 D426 -2.41883 0.00002 -0.01055 -0.00262 -0.01317 -2.43200 D427 -2.28970 -0.00009 -0.00864 -0.00233 -0.01097 -2.30067 D428 -0.18801 -0.00003 -0.01026 -0.00266 -0.01291 -0.20092 D429 1.84600 -0.00004 -0.01067 -0.00253 -0.01319 1.83281 D430 -3.08029 0.00003 0.01036 0.00315 0.01352 -3.06678 D431 0.06420 0.00002 0.01157 0.00352 0.01509 0.07929 D432 1.07173 0.00002 0.01224 0.00358 0.01582 1.08755 D433 -2.06696 0.00001 0.01345 0.00394 0.01739 -2.04957 D434 -0.90340 0.00001 0.01196 0.00347 0.01543 -0.88797 D435 2.24110 -0.00000 0.01317 0.00383 0.01700 2.25810 D436 -3.06104 -0.00004 0.00012 -0.00627 -0.00615 -3.06719 D437 -0.97832 0.00004 0.00119 -0.00700 -0.00582 -0.98414 D438 1.10065 -0.00001 0.00093 -0.00709 -0.00615 1.09450 D439 0.07254 -0.00001 -0.00034 -0.00708 -0.00743 0.06511 D440 2.15527 0.00006 0.00072 -0.00782 -0.00709 2.14817 D441 -2.04895 0.00002 0.00047 -0.00790 -0.00743 -2.05638 D442 -2.51398 0.00004 -0.01361 -0.01534 -0.02895 -2.54293 D443 -0.38433 0.00002 -0.01384 -0.01547 -0.02931 -0.41364 D444 1.72126 0.00001 -0.01459 -0.01645 -0.03105 1.69021 D445 0.62362 -0.00003 -0.01316 -0.01584 -0.02900 0.59461 D446 2.75326 -0.00004 -0.01339 -0.01597 -0.02936 2.72390 D447 -1.42434 -0.00005 -0.01414 -0.01696 -0.03110 -1.45544 D448 -1.37127 -0.00010 -0.02802 -0.01663 -0.04465 -1.41592 D449 0.72465 -0.00002 -0.02747 -0.01598 -0.04345 0.68120 D450 2.83447 -0.00008 -0.02679 -0.01534 -0.04214 2.79234 D451 1.74309 -0.00004 -0.02674 -0.01646 -0.04321 1.69989 D452 -2.44417 0.00004 -0.02619 -0.01582 -0.04201 -2.48618 D453 -0.33435 -0.00002 -0.02551 -0.01518 -0.04070 -0.37505 Item Value Threshold Converged? Maximum Force 0.001334 0.002500 YES RMS Force 0.000166 0.001667 YES Maximum Displacement 0.088805 0.010000 NO RMS Displacement 0.011887 0.006667 NO Predicted change in Energy=-1.178892D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 23:39:45 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.705614 -1.593336 2.787085 2 1 0 16.339519 -2.143546 2.180191 3 6 0 14.914796 -0.581065 2.105695 4 1 0 14.408698 0.020464 2.862758 5 6 0 15.787216 0.285475 1.166690 6 1 0 16.114067 -0.362857 0.345205 7 1 0 15.148935 1.058379 0.721435 8 6 0 17.082723 0.871671 1.728719 9 1 0 17.565823 0.145844 2.385531 10 1 0 17.763487 1.071767 0.900878 11 16 0 17.027411 2.419716 2.728796 12 6 0 16.164820 3.539031 1.573227 13 1 0 15.116481 3.247533 1.467642 14 1 0 16.223048 4.541099 2.003785 15 1 0 16.658390 3.543211 0.597688 16 6 0 13.808788 -1.182979 1.201612 17 8 0 12.698117 -0.661303 1.096312 18 7 0 21.540022 10.752239 -0.007623 19 1 0 21.327807 10.680213 -0.998167 20 6 0 21.240081 9.539835 0.753466 21 1 0 20.254527 9.613498 1.224442 22 6 0 21.285112 8.320549 -0.191559 23 1 0 22.286743 8.230518 -0.624960 24 1 0 21.083029 7.406847 0.375225 25 16 0 20.097964 8.388738 -1.585278 26 6 0 22.228782 9.285116 1.903947 27 8 0 21.828484 8.709483 2.919600 28 7 0 21.304795 9.355145 6.143908 29 1 0 20.330711 9.317432 5.870869 30 6 0 21.777600 8.320077 7.046631 31 1 0 22.028651 8.758438 8.019060 32 6 0 20.717779 7.216706 7.217067 33 1 0 20.538147 6.715909 6.260976 34 1 0 21.098340 6.478939 7.928297 35 16 0 19.107281 7.898105 7.795913 36 6 0 23.088549 7.674769 6.560547 37 8 0 23.939628 7.295254 7.373749 38 7 0 23.209952 7.503425 5.221498 39 1 0 22.575232 7.982109 4.578717 40 6 0 24.435415 6.949057 4.655084 41 1 0 24.807628 6.215909 5.377204 42 6 0 24.199901 6.279026 3.286980 43 1 0 23.886805 7.041414 2.571861 44 1 0 25.172281 5.914754 2.928782 45 6 0 23.193592 5.171685 3.281597 46 7 0 23.503759 3.845938 3.554351 47 1 0 24.415245 3.477869 3.781836 48 6 0 22.366373 3.107823 3.439321 49 1 0 22.317343 2.039855 3.588911 50 7 0 21.347329 3.882218 3.116745 51 6 0 21.846434 5.164217 3.016664 52 1 0 21.207536 5.998707 2.772850 53 6 0 25.456619 8.104722 4.554293 54 8 0 25.652425 8.747725 3.519313 55 26 0 19.432475 3.239453 2.863981 56 6 0 20.381837 0.022573 3.594082 57 6 0 19.999743 2.636326 -0.447873 58 6 0 18.507813 6.466316 2.122602 59 6 0 18.881939 3.828443 6.168829 60 7 0 20.074178 1.649066 1.786434 61 6 0 20.316041 0.381343 2.246209 62 6 0 20.508555 -0.556613 1.137209 63 6 0 20.449361 0.195225 -0.004498 64 6 0 20.181765 1.568086 0.417671 65 6 0 20.567197 -0.291983 -1.420339 66 6 0 20.590511 -2.053276 1.277039 67 6 0 19.212185 -2.703556 1.544410 68 6 0 18.238978 -2.759085 0.340292 69 8 0 18.697379 -2.827379 -0.817956 70 8 0 16.996360 -2.781163 0.664842 71 7 0 19.285757 4.355634 1.159964 72 6 0 19.594306 3.932149 -0.106567 73 6 0 19.410839 4.999236 -1.064533 74 6 0 18.974509 6.094722 -0.345807 75 6 0 18.908739 5.668618 1.047363 76 6 0 19.661810 4.877513 -2.541018 77 6 0 18.616246 7.460969 -0.839419 78 6 0 17.512341 7.495421 -1.906063 79 7 0 18.759771 4.828865 3.939576 80 6 0 18.444286 6.077706 3.460956 81 6 0 18.068102 6.961202 4.545700 82 6 0 18.156279 6.213366 5.700218 83 6 0 18.604839 4.885177 5.295030 84 6 0 17.709146 8.410068 4.372690 85 6 0 17.893876 6.612658 7.120130 86 6 0 16.486189 7.166212 7.386748 87 7 0 19.603890 2.142818 4.546960 88 6 0 19.359525 2.570896 5.824338 89 6 0 19.687203 1.527236 6.789256 90 6 0 20.142355 0.454029 6.073797 91 6 0 20.064412 0.856491 4.664348 92 6 0 19.524272 1.661787 8.274324 93 6 0 20.636395 -0.871371 6.580744 94 6 0 19.695865 -2.077628 6.327918 95 6 0 20.161184 -3.048684 5.179607 96 8 0 19.356852 -3.972614 4.922956 97 8 0 21.283050 -2.803791 4.646024 98 1 0 20.079603 2.521667 8.675899 99 1 0 18.471120 1.801269 8.556255 100 1 0 19.882450 0.766293 8.790790 101 1 0 18.429039 8.916320 3.715789 102 1 0 16.715803 8.541670 3.919375 103 1 0 17.708495 8.940589 5.329011 104 1 0 20.521555 4.229447 -2.744998 105 1 0 18.802561 4.439731 -3.069762 106 1 0 19.872950 5.851363 -2.992211 107 1 0 20.111845 -1.286289 -1.498548 108 1 0 20.047218 0.370268 -2.122933 109 1 0 21.616757 -0.352078 -1.747538 110 1 0 19.612779 -2.683075 7.240957 111 1 0 18.676078 -1.745587 6.100930 112 1 0 16.282852 8.068337 6.803355 113 1 0 15.747244 6.407617 7.106510 114 1 0 16.351315 7.403973 8.448892 115 1 0 17.798806 6.942582 -2.804906 116 1 0 16.610504 7.026286 -1.498185 117 1 0 17.269242 8.525445 -2.194097 118 1 0 19.380177 -3.730798 1.893955 119 1 0 18.723738 -2.206180 2.387341 120 1 0 21.578933 -1.134368 6.082400 121 1 0 20.846991 -0.769124 7.653809 122 1 0 21.001815 -2.485387 0.358882 123 1 0 21.245808 -2.325273 2.113436 124 1 0 18.724730 3.999504 7.228502 125 1 0 18.220019 7.490605 1.908739 126 1 0 20.152454 2.435193 -1.502789 127 1 0 20.700683 -0.991735 3.836543 128 1 0 18.027556 5.742936 7.765529 129 1 0 18.289954 8.081865 -0.001911 130 6 0 15.282796 -2.136110 3.971063 131 8 0 14.372074 -1.653706 4.647888 132 6 0 16.023209 -3.401025 4.384490 133 1 0 15.559066 -3.788969 5.294575 134 1 0 15.948148 -4.153647 3.589664 135 1 0 17.096505 -3.254894 4.566348 136 7 0 14.186607 -2.284054 0.494022 137 1 0 15.171440 -2.578251 0.416954 138 1 0 13.533510 -2.597211 -0.210719 139 6 0 21.376259 11.993157 0.562221 140 8 0 21.254385 12.155767 1.768932 141 6 0 21.362655 13.158097 -0.418729 142 1 0 21.828543 14.024726 0.055732 143 1 0 21.878293 12.931557 -1.357553 144 1 0 20.323372 13.420365 -0.650756 145 7 0 23.515951 9.612925 1.673053 146 1 0 24.245140 9.386488 2.354419 147 1 0 23.752250 10.148495 0.850865 148 6 0 22.014035 10.513279 5.973844 149 8 0 23.147741 10.644813 6.430879 150 6 0 21.317243 11.589924 5.161494 151 1 0 21.422979 11.395208 4.088959 152 1 0 20.245799 11.643362 5.386111 153 1 0 21.784029 12.551477 5.384649 154 7 0 26.100996 8.362729 5.722841 155 1 0 25.663942 8.002517 6.572633 156 1 0 26.554114 9.266792 5.784206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336201 0.0149202 0.0133614 Leave Link 202 at Tue Apr 1 23:39:45 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18756.1664130756 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 23:39:45 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75136 LenP2D= 218415. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1311 1317 1319 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 23:39:49 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 23:39:49 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000234 0.001537 -0.002853 Rot= 1.000000 -0.000049 0.000032 0.000012 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98295831606 Leave Link 401 at Tue Apr 1 23:40:00 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88422241836 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88422241836 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-04 BMatP= 6.96D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.804 Goal= None Shift= 0.000 GapD= 0.804 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.50D-05 MaxDP=4.29D-03 OVMax= 4.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 1.00D+00 E= -5072.88557910733 Delta-E= -0.001356688976 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88557910733 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.96D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.697D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=6.01D-04 DE=-1.36D-03 OVMax= 2.88D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.26D-06 CP: 1.00D+00 1.08D+00 E= -5072.88557137950 Delta-E= 0.000007727835 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88557910733 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: -0.544D-01 0.712D+00 0.343D+00 Coeff-En: 0.000D+00 0.614D+00 0.386D+00 Coeff: -0.234D-01 0.656D+00 0.367D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=5.16D-04 DE= 7.73D-06 OVMax= 3.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 1.09D+00 2.19D-01 E= -5072.88559147378 Delta-E= -0.000020094285 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88559147378 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.255D-01 0.297D+00 0.300D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.264D+00 0.736D+00 Coeff: -0.255D-01 0.296D+00 0.300D+00 0.429D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=2.45D-04 DE=-2.01D-05 OVMax= 1.60D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.09D+00 4.56D-01 4.66D-01 E= -5072.88559776441 Delta-E= -0.000006290626 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88559776441 IErMin= 5 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-07 BMatP= 5.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.962D-01 0.161D+00 0.314D+00 0.438D+00 Coeff: -0.941D-02 0.962D-01 0.161D+00 0.314D+00 0.438D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=8.97D-05 DE=-6.29D-06 OVMax= 3.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.45D-07 CP: 1.00D+00 1.09D+00 4.34D-01 5.67D-01 6.25D-01 E= -5072.88559825300 Delta-E= -0.000000488595 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88559825300 IErMin= 6 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.304D-01 0.798D-01 0.179D+00 0.340D+00 0.374D+00 Coeff: -0.352D-02 0.304D-01 0.798D-01 0.179D+00 0.340D+00 0.374D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=8.34D-05 DE=-4.89D-07 OVMax= 1.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.09D+00 4.39D-01 5.83D-01 6.51D-01 CP: 5.72D-01 E= -5072.88559829682 Delta-E= -0.000000043816 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88559829682 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-03 0.102D-03 0.293D-01 0.808D-01 0.200D+00 0.374D+00 Coeff-Com: 0.316D+00 Coeff: -0.573D-03 0.102D-03 0.293D-01 0.808D-01 0.200D+00 0.374D+00 Coeff: 0.316D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.83D-05 DE=-4.38D-08 OVMax= 8.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.09D+00 4.45D-01 5.85D-01 6.82D-01 CP: 6.34D-01 4.10D-01 E= -5072.88559835042 Delta-E= -0.000000053602 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88559835042 IErMin= 8 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-09 BMatP= 8.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-03-0.779D-02 0.165D-02 0.153D-01 0.648D-01 0.182D+00 Coeff-Com: 0.240D+00 0.504D+00 Coeff: 0.453D-03-0.779D-02 0.165D-02 0.153D-01 0.648D-01 0.182D+00 Coeff: 0.240D+00 0.504D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.16D-08 MaxDP=1.85D-05 DE=-5.36D-08 OVMax= 3.26D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 1.09D+00 4.44D-01 5.89D-01 6.89D-01 CP: 6.84D-01 5.64D-01 8.96D-01 E= -5072.88559835852 Delta-E= -0.000000008098 Rises=F Damp=F DIIS: error= 9.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88559835852 IErMin= 9 ErrMin= 9.23D-07 ErrMax= 9.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 5.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.444D-02-0.331D-02-0.332D-02 0.718D-02 0.480D-01 Coeff-Com: 0.865D-01 0.282D+00 0.587D+00 Coeff: 0.338D-03-0.444D-02-0.331D-02-0.332D-02 0.718D-02 0.480D-01 Coeff: 0.865D-01 0.282D+00 0.587D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=1.46D-05 DE=-8.10D-09 OVMax= 2.75D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 1.09D+00 4.44D-01 5.89D-01 6.99D-01 CP: 7.11D-01 6.12D-01 1.15D+00 1.05D+00 E= -5072.88559836042 Delta-E= -0.000000001903 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88559836042 IErMin=10 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 6.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-04 0.137D-03-0.358D-02-0.103D-01-0.257D-01-0.494D-01 Coeff-Com: -0.455D-01-0.130D-01 0.477D+00 0.670D+00 Coeff: 0.597D-04 0.137D-03-0.358D-02-0.103D-01-0.257D-01-0.494D-01 Coeff: -0.455D-01-0.130D-01 0.477D+00 0.670D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=1.80D-05 DE=-1.90D-09 OVMax= 3.31D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.09D+00 4.45D-01 5.90D-01 7.05D-01 CP: 7.43D-01 6.81D-01 1.37D+00 1.59D+00 8.70D-01 E= -5072.88559836246 Delta-E= -0.000000002037 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88559836246 IErMin=11 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.308D-02-0.112D-02-0.734D-02-0.287D-01-0.767D-01 Coeff-Com: -0.994D-01-0.194D+00 0.737D-01 0.633D+00 0.697D+00 Coeff: -0.164D-03 0.308D-02-0.112D-02-0.734D-02-0.287D-01-0.767D-01 Coeff: -0.994D-01-0.194D+00 0.737D-01 0.633D+00 0.697D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=1.91D-05 DE=-2.04D-09 OVMax= 3.42D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.09D+00 4.45D-01 5.92D-01 7.11D-01 CP: 7.64D-01 7.51D-01 1.64D+00 1.98D+00 1.54D+00 CP: 9.05D-01 E= -5072.88559836264 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88559836264 IErMin=12 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.231D-02 0.408D-03-0.190D-02-0.127D-01-0.407D-01 Coeff-Com: -0.607D-01-0.144D+00-0.113D+00 0.239D+00 0.535D+00 0.597D+00 Coeff: -0.146D-03 0.231D-02 0.408D-03-0.190D-02-0.127D-01-0.407D-01 Coeff: -0.607D-01-0.144D+00-0.113D+00 0.239D+00 0.535D+00 0.597D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=9.62D-06 DE=-1.78D-10 OVMax= 1.68D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.80D-09 CP: 1.00D+00 1.09D+00 4.45D-01 5.92D-01 7.13D-01 CP: 7.80D-01 7.74D-01 1.77D+00 2.23D+00 1.72D+00 CP: 1.32D+00 8.38D-01 E= -5072.88559836371 Delta-E= -0.000000001070 Rises=F Damp=F DIIS: error= 8.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88559836371 IErMin=13 ErrMin= 8.11D-08 ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 8.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-04 0.633D-03 0.620D-03 0.962D-03 0.213D-03-0.458D-02 Coeff-Com: -0.103D-01-0.409D-01-0.101D+00-0.343D-01 0.150D+00 0.421D+00 Coeff-Com: 0.617D+00 Coeff: -0.503D-04 0.633D-03 0.620D-03 0.962D-03 0.213D-03-0.458D-02 Coeff: -0.103D-01-0.409D-01-0.101D+00-0.343D-01 0.150D+00 0.421D+00 Coeff: 0.617D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=4.24D-06 DE=-1.07D-09 OVMax= 6.93D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.53D-09 CP: 1.00D+00 1.09D+00 4.45D-01 5.92D-01 7.15D-01 CP: 7.84D-01 7.92D-01 1.82D+00 2.33D+00 1.85D+00 CP: 1.43D+00 1.11D+00 8.56D-01 E= -5072.88559836308 Delta-E= 0.000000000629 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88559836371 IErMin=14 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-05-0.159D-03 0.297D-03 0.110D-02 0.324D-02 0.721D-02 Coeff-Com: 0.807D-02 0.883D-02-0.373D-01-0.837D-01-0.361D-01 0.130D+00 Coeff-Com: 0.416D+00 0.582D+00 Coeff: 0.285D-05-0.159D-03 0.297D-03 0.110D-02 0.324D-02 0.721D-02 Coeff: 0.807D-02 0.883D-02-0.373D-01-0.837D-01-0.361D-01 0.130D+00 Coeff: 0.416D+00 0.582D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=1.57D-06 DE= 6.29D-10 OVMax= 3.02D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.44D-09 CP: 1.00D+00 1.09D+00 4.45D-01 5.92D-01 7.15D-01 CP: 7.86D-01 7.97D-01 1.84D+00 2.36D+00 1.90D+00 CP: 1.50D+00 1.19D+00 1.06D+00 8.66D-01 E= -5072.88559836294 Delta-E= 0.000000000135 Rises=F Damp=F DIIS: error= 2.30D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -5072.88559836371 IErMin=15 ErrMin= 2.30D-08 ErrMax= 2.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04-0.227D-03 0.659D-04 0.511D-03 0.201D-02 0.562D-02 Coeff-Com: 0.709D-02 0.141D-01-0.318D-02-0.465D-01-0.528D-01-0.291D-02 Coeff-Com: 0.139D+00 0.367D+00 0.571D+00 Coeff: 0.117D-04-0.227D-03 0.659D-04 0.511D-03 0.201D-02 0.562D-02 Coeff: 0.709D-02 0.141D-01-0.318D-02-0.465D-01-0.528D-01-0.291D-02 Coeff: 0.139D+00 0.367D+00 0.571D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=6.11D-07 DE= 1.35D-10 OVMax= 1.24D-06 SCF Done: E(RB3LYP) = -5072.88559836 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0158 KE= 4.994057251244D+03 PE=-4.949572172069D+04 EE= 2.067261245800D+04 Leave Link 502 at Tue Apr 1 23:45:49 2025, MaxMem= 4026531840 cpu: 6283.2 elap: 349.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:45:50 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75136 LenP2D= 218415. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:45:50 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:45:50 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 23:47:10 2025, MaxMem= 4026531840 cpu: 1425.1 elap: 79.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89926563D+01 1.00619791D+00-1.32088360D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000169717 -0.000079265 0.000160492 2 1 0.000036112 0.000021904 -0.000123440 3 6 0.000161587 -0.000194397 0.000039318 4 1 -0.000022368 0.000012767 -0.000007806 5 6 -0.000050066 0.000072220 0.000050825 6 1 0.000009087 -0.000026907 0.000022616 7 1 0.000005632 -0.000000961 0.000000907 8 6 0.000015094 0.000050177 -0.000006562 9 1 -0.000023880 -0.000019105 -0.000006637 10 1 0.000020194 0.000017085 -0.000017243 11 16 0.000131182 -0.000016382 -0.000002408 12 6 -0.000015168 -0.000002609 0.000029050 13 1 -0.000001604 0.000001894 -0.000010045 14 1 0.000002843 -0.000002811 -0.000004999 15 1 -0.000000645 -0.000002108 -0.000005053 16 6 -0.000172137 0.000237702 0.000020107 17 8 0.000066969 -0.000108927 0.000001505 18 7 0.000087068 -0.000003750 0.000017683 19 1 -0.000058766 -0.000024681 -0.000030463 20 6 0.000024398 0.000034546 0.000029489 21 1 -0.000005673 -0.000020738 -0.000018022 22 6 -0.000080126 -0.000109927 0.000041209 23 1 -0.000001773 0.000000930 -0.000002460 24 1 -0.000007098 0.000014151 0.000007439 25 16 0.000148268 0.000125517 -0.000088247 26 6 -0.000003922 0.000109211 -0.000036307 27 8 -0.000015120 -0.000008217 -0.000058525 28 7 0.000016158 0.000225483 0.000190184 29 1 0.000035331 -0.000039406 -0.000071332 30 6 -0.000029177 -0.000076445 -0.000035704 31 1 -0.000020646 0.000000853 0.000016645 32 6 -0.000041240 0.000017617 -0.000027403 33 1 0.000008793 -0.000002685 0.000011446 34 1 0.000000850 -0.000011258 -0.000000273 35 16 0.000017408 0.000019221 0.000028584 36 6 0.000185961 0.000050856 0.000067821 37 8 -0.000064941 -0.000012177 -0.000036113 38 7 -0.000014418 -0.000070540 0.000027893 39 1 0.000000851 -0.000015676 -0.000015818 40 6 0.000019835 0.000015586 0.000001687 41 1 0.000003148 0.000006465 0.000004810 42 6 0.000026311 0.000006036 -0.000021039 43 1 -0.000014910 -0.000016812 0.000015000 44 1 -0.000008382 -0.000000017 -0.000020449 45 6 0.000000388 -0.000019095 0.000097044 46 7 0.000014529 0.000024714 -0.000030808 47 1 0.000002828 -0.000013144 -0.000030530 48 6 -0.000025321 0.000020797 0.000040332 49 1 0.000000624 0.000000341 0.000016814 50 7 0.000023461 -0.000016054 0.000052634 51 6 -0.000006651 -0.000007897 -0.000117447 52 1 0.000006884 -0.000011451 0.000013202 53 6 0.000014244 -0.000001867 0.000109875 54 8 0.000029019 -0.000013626 -0.000022788 55 26 -0.000017239 -0.000010933 0.000035160 56 6 -0.000000974 -0.000011979 -0.000057746 57 6 0.000004723 0.000044310 -0.000036349 58 6 0.000009280 -0.000002900 -0.000013043 59 6 0.000002158 -0.000041555 -0.000025046 60 7 0.000055855 0.000070320 -0.000116055 61 6 -0.000058255 -0.000036363 0.000098827 62 6 0.000025838 0.000020085 -0.000072027 63 6 0.000025013 -0.000094631 0.000028302 64 6 -0.000077176 -0.000007402 0.000050662 65 6 -0.000074632 0.000028210 0.000002080 66 6 0.000018249 0.000018241 0.000037435 67 6 -0.000022535 -0.000086141 -0.000019582 68 6 0.000057529 0.000076435 -0.000000336 69 8 -0.000044426 -0.000056425 0.000034710 70 8 -0.000009446 -0.000056783 0.000005631 71 7 -0.000029883 0.000021492 -0.000018777 72 6 0.000004534 -0.000020324 -0.000036393 73 6 -0.000013647 0.000042116 0.000015060 74 6 0.000039521 0.000085639 -0.000042789 75 6 0.000056600 -0.000101420 0.000072880 76 6 0.000008846 -0.000018751 0.000005973 77 6 -0.000156221 -0.000167592 0.000066475 78 6 0.000051336 0.000011879 0.000002787 79 7 -0.000018926 0.000012494 0.000008372 80 6 -0.000145611 0.000062218 0.000062620 81 6 0.000083362 -0.000008149 -0.000068942 82 6 -0.000042067 -0.000039470 0.000031582 83 6 0.000088619 0.000042367 -0.000004427 84 6 0.000007051 -0.000016324 0.000070407 85 6 0.000015845 0.000018278 -0.000039448 86 6 -0.000028448 -0.000019081 0.000015739 87 7 -0.000122423 -0.000123514 -0.000039800 88 6 0.000009331 0.000058885 0.000056432 89 6 -0.000005676 -0.000050334 0.000009142 90 6 0.000038662 -0.000003286 -0.000075892 91 6 0.000014450 0.000117302 0.000017962 92 6 -0.000007379 0.000010914 0.000004614 93 6 0.000026226 -0.000000709 0.000035303 94 6 -0.000029367 0.000015582 -0.000054610 95 6 -0.000022028 0.000003386 -0.000060267 96 8 -0.000026506 0.000015726 0.000021669 97 8 -0.000002910 0.000011194 0.000050796 98 1 0.000003979 -0.000001847 -0.000001153 99 1 0.000001999 0.000003224 -0.000000967 100 1 -0.000005983 0.000001878 0.000004698 101 1 0.000029560 0.000036940 0.000005007 102 1 0.000004531 -0.000007055 -0.000046654 103 1 0.000016586 -0.000005179 -0.000057053 104 1 -0.000000918 0.000002497 0.000009337 105 1 -0.000000458 0.000003559 -0.000009317 106 1 0.000003241 0.000009051 -0.000002529 107 1 0.000042117 -0.000004908 0.000022932 108 1 0.000029938 0.000004106 -0.000013150 109 1 0.000003505 0.000004112 -0.000007451 110 1 0.000032721 -0.000013989 0.000005989 111 1 -0.000001206 -0.000007301 0.000007789 112 1 -0.000013877 -0.000017421 0.000021361 113 1 -0.000003315 0.000007378 -0.000002002 114 1 -0.000000091 0.000002507 0.000003738 115 1 -0.000004878 -0.000000431 -0.000006065 116 1 -0.000004763 -0.000002780 -0.000000753 117 1 0.000001107 0.000000175 0.000001745 118 1 0.000001652 -0.000003739 0.000011907 119 1 -0.000017988 -0.000000276 0.000036862 120 1 -0.000008106 -0.000009751 0.000003450 121 1 -0.000000397 0.000009662 -0.000002770 122 1 -0.000013631 0.000006065 -0.000011527 123 1 -0.000010888 -0.000003019 0.000004770 124 1 -0.000011454 0.000010485 0.000005240 125 1 -0.000010609 0.000005143 -0.000000366 126 1 -0.000004567 0.000014326 0.000017041 127 1 -0.000010427 -0.000007416 0.000008700 128 1 0.000015092 -0.000003927 0.000007163 129 1 0.000016467 0.000022551 -0.000025098 130 6 0.000060034 0.000130172 -0.000218930 131 8 -0.000047170 0.000020774 0.000103403 132 6 0.000033519 0.000031262 0.000025684 133 1 -0.000007396 0.000014609 0.000006997 134 1 0.000043255 -0.000004009 -0.000024876 135 1 0.000022134 0.000010669 -0.000002507 136 7 0.000121580 -0.000113062 -0.000003489 137 1 -0.000097617 0.000037357 -0.000041705 138 1 0.000029928 -0.000008495 -0.000025771 139 6 -0.000088440 0.000000913 0.000017482 140 8 0.000010101 0.000011773 -0.000016284 141 6 0.000006699 0.000026449 -0.000003412 142 1 0.000007931 -0.000000199 0.000000001 143 1 0.000005676 -0.000011126 0.000005628 144 1 0.000005965 -0.000002160 -0.000006358 145 7 -0.000065566 0.000068984 0.000049605 146 1 0.000008718 -0.000026288 -0.000038205 147 1 0.000005955 -0.000037739 -0.000014153 148 6 -0.000118085 -0.000214291 -0.000088959 149 8 0.000063860 0.000056493 0.000001564 150 6 -0.000018073 -0.000098820 -0.000103836 151 1 0.000023665 0.000039861 0.000041319 152 1 0.000006050 0.000036772 0.000023029 153 1 -0.000014368 0.000046816 0.000046006 154 7 -0.000019664 -0.000042278 -0.000051490 155 1 0.000010837 0.000019812 -0.000011561 156 1 -0.000017023 0.000000988 0.000014158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237702 RMS 0.000051184 Leave Link 716 at Tue Apr 1 23:47:10 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562518 RMS 0.000073589 Search for a local minimum. Step number 90 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73589D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 DE= -3.61D-05 DEPred=-1.18D-05 R= 3.06D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.7933D+00 5.1521D-01 Trust test= 3.06D+00 RLast= 1.72D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 -1 ITU= 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00046 0.00091 0.00106 0.00131 0.00151 Eigenvalues --- 0.00216 0.00233 0.00259 0.00268 0.00299 Eigenvalues --- 0.00333 0.00410 0.00412 0.00454 0.00484 Eigenvalues --- 0.00524 0.00551 0.00582 0.00664 0.00678 Eigenvalues --- 0.00705 0.00744 0.00782 0.00792 0.00832 Eigenvalues --- 0.00871 0.00897 0.00943 0.01036 0.01099 Eigenvalues --- 0.01156 0.01219 0.01240 0.01289 0.01320 Eigenvalues --- 0.01358 0.01399 0.01406 0.01415 0.01444 Eigenvalues --- 0.01463 0.01504 0.01529 0.01565 0.01571 Eigenvalues --- 0.01595 0.01612 0.01627 0.01650 0.01676 Eigenvalues --- 0.01722 0.01768 0.01805 0.01880 0.01902 Eigenvalues --- 0.01935 0.01946 0.01970 0.01977 0.01982 Eigenvalues --- 0.02007 0.02022 0.02060 0.02070 0.02075 Eigenvalues --- 0.02119 0.02140 0.02163 0.02171 0.02176 Eigenvalues --- 0.02188 0.02213 0.02262 0.02271 0.02307 Eigenvalues --- 0.02365 0.02455 0.02495 0.02576 0.02629 Eigenvalues --- 0.02817 0.02873 0.02906 0.02999 0.03027 Eigenvalues --- 0.03177 0.03323 0.03365 0.03439 0.03572 Eigenvalues --- 0.03645 0.03735 0.03803 0.03840 0.03890 Eigenvalues --- 0.04101 0.04158 0.04242 0.04362 0.04401 Eigenvalues --- 0.04624 0.04664 0.04750 0.04791 0.04835 Eigenvalues --- 0.04886 0.05001 0.05037 0.05054 0.05080 Eigenvalues --- 0.05172 0.05230 0.05349 0.05354 0.05360 Eigenvalues --- 0.05427 0.05482 0.05596 0.05662 0.05671 Eigenvalues --- 0.05681 0.05706 0.05761 0.05807 0.05853 Eigenvalues --- 0.05980 0.06076 0.06142 0.06267 0.06499 Eigenvalues --- 0.06566 0.06697 0.06831 0.06843 0.06975 Eigenvalues --- 0.06997 0.07010 0.07050 0.07070 0.07072 Eigenvalues --- 0.07081 0.07181 0.07184 0.07194 0.07209 Eigenvalues --- 0.07283 0.07337 0.07448 0.07504 0.07518 Eigenvalues --- 0.07634 0.07777 0.07952 0.08039 0.08398 Eigenvalues --- 0.08622 0.09022 0.09294 0.09323 0.09666 Eigenvalues --- 0.09774 0.09887 0.09936 0.09976 0.10443 Eigenvalues --- 0.10497 0.10922 0.11240 0.11642 0.11698 Eigenvalues --- 0.11853 0.12241 0.12697 0.13038 0.13119 Eigenvalues --- 0.13402 0.13602 0.13637 0.13707 0.13839 Eigenvalues --- 0.14035 0.14311 0.14330 0.14682 0.15286 Eigenvalues --- 0.15321 0.15479 0.15720 0.15764 0.15813 Eigenvalues --- 0.15848 0.15903 0.15913 0.15961 0.15974 Eigenvalues --- 0.15978 0.15982 0.15990 0.15992 0.15994 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16007 0.16010 0.16014 Eigenvalues --- 0.16020 0.16026 0.16031 0.16052 0.16058 Eigenvalues --- 0.16086 0.16103 0.16116 0.16135 0.16183 Eigenvalues --- 0.16231 0.16316 0.16371 0.16479 0.16508 Eigenvalues --- 0.16564 0.16953 0.17233 0.17619 0.17866 Eigenvalues --- 0.18051 0.18399 0.18502 0.18879 0.18978 Eigenvalues --- 0.19123 0.19310 0.19350 0.19643 0.20039 Eigenvalues --- 0.20182 0.20504 0.20716 0.20967 0.21300 Eigenvalues --- 0.21729 0.21857 0.22443 0.22640 0.22795 Eigenvalues --- 0.22889 0.22968 0.23113 0.23133 0.23336 Eigenvalues --- 0.23517 0.23574 0.23614 0.23689 0.23728 Eigenvalues --- 0.23782 0.23965 0.24046 0.24232 0.24295 Eigenvalues --- 0.24345 0.24454 0.24550 0.24678 0.24697 Eigenvalues --- 0.24745 0.24867 0.24871 0.24893 0.24915 Eigenvalues --- 0.24942 0.24962 0.24984 0.24993 0.24996 Eigenvalues --- 0.25030 0.25064 0.25083 0.25256 0.25354 Eigenvalues --- 0.25389 0.25491 0.25918 0.26357 0.26427 Eigenvalues --- 0.26629 0.27188 0.27487 0.27583 0.27797 Eigenvalues --- 0.27965 0.28106 0.28339 0.28463 0.28552 Eigenvalues --- 0.28687 0.28726 0.28749 0.29033 0.29677 Eigenvalues --- 0.29894 0.30142 0.30561 0.30630 0.30856 Eigenvalues --- 0.31386 0.31656 0.31830 0.31883 0.32045 Eigenvalues --- 0.32404 0.32458 0.32484 0.32520 0.32736 Eigenvalues --- 0.32849 0.33310 0.33442 0.33717 0.33801 Eigenvalues --- 0.33867 0.33879 0.33906 0.33912 0.33948 Eigenvalues --- 0.33954 0.33964 0.33978 0.33992 0.34010 Eigenvalues --- 0.34024 0.34065 0.34109 0.34148 0.34157 Eigenvalues --- 0.34168 0.34188 0.34212 0.34226 0.34239 Eigenvalues --- 0.34253 0.34270 0.34292 0.34328 0.34336 Eigenvalues --- 0.34343 0.34360 0.34362 0.34372 0.34380 Eigenvalues --- 0.34397 0.34411 0.34417 0.34425 0.34437 Eigenvalues --- 0.34443 0.34451 0.34454 0.34460 0.34496 Eigenvalues --- 0.34506 0.34530 0.34546 0.34567 0.34592 Eigenvalues --- 0.34603 0.34676 0.34680 0.34707 0.34725 Eigenvalues --- 0.34747 0.34869 0.34936 0.34969 0.35182 Eigenvalues --- 0.35333 0.35417 0.35574 0.35594 0.35669 Eigenvalues --- 0.35859 0.36143 0.36312 0.36393 0.37063 Eigenvalues --- 0.37444 0.37575 0.38127 0.38663 0.39236 Eigenvalues --- 0.39470 0.39589 0.40838 0.41079 0.41698 Eigenvalues --- 0.41915 0.42220 0.43034 0.43876 0.44171 Eigenvalues --- 0.44629 0.44798 0.45191 0.45352 0.45387 Eigenvalues --- 0.45464 0.45843 0.45933 0.45954 0.46032 Eigenvalues --- 0.46110 0.46377 0.47060 0.47763 0.48418 Eigenvalues --- 0.48505 0.48663 0.48960 0.49041 0.49319 Eigenvalues --- 0.50119 0.50622 0.51275 0.51363 0.52118 Eigenvalues --- 0.52571 0.52639 0.53016 0.53157 0.54339 Eigenvalues --- 0.55512 0.58548 0.60934 0.65158 0.73241 Eigenvalues --- 0.74516 0.75901 0.79242 0.82652 0.84074 Eigenvalues --- 0.85892 0.88191 0.89842 0.91083 0.91322 Eigenvalues --- 0.92132 0.92669 0.93188 1.48522 2.63645 Eigenvalues --- 5.08218 5.61163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.34436165D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.61D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2645301101D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 5.14D-07 Info= 0 Equed=N FErr= 1.28D-10 BErr= 5.81D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.66D-07 Info= 0 Equed=N FErr= 7.21D-11 BErr= 7.17D-17 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18241 0.70271 -1.85996 1.34578 0.24817 RFO-DIIS coefs: -0.52876 -0.39459 0.27759 0.02667 0.00000 Iteration 1 RMS(Cart)= 0.00482291 RMS(Int)= 0.00001764 Iteration 2 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 ITry= 1 IFail=0 DXMaxC= 3.62D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95738 0.00008 -0.00056 0.00036 -0.00020 1.95718 R2 2.74783 -0.00015 0.00044 -0.00032 0.00012 2.74795 R3 2.58774 -0.00021 0.00053 -0.00037 0.00016 2.58790 R4 2.06241 0.00001 -0.00004 0.00004 0.00001 2.06242 R5 2.92373 -0.00010 -0.00037 0.00021 -0.00015 2.92358 R6 2.92933 0.00005 0.00010 0.00002 0.00012 2.92945 R7 2.07182 0.00000 0.00009 -0.00001 0.00008 2.07190 R8 2.07271 -0.00000 0.00020 -0.00009 0.00011 2.07282 R9 2.88939 -0.00004 -0.00066 0.00030 -0.00035 2.88904 R10 2.06284 -0.00000 -0.00010 0.00006 -0.00004 2.06280 R11 2.06041 0.00003 0.00018 -0.00002 0.00016 2.06057 R12 3.48431 -0.00005 -0.00016 -0.00011 -0.00028 3.48403 R13 3.44960 -0.00000 -0.00017 0.00006 -0.00011 3.44950 R14 4.80844 -0.00017 -0.00084 -0.00108 -0.00191 4.80653 R15 2.06589 0.00000 0.00001 0.00000 0.00001 2.06590 R16 2.06397 -0.00000 0.00001 -0.00000 0.00001 2.06397 R17 2.06604 0.00000 0.00002 0.00001 0.00003 2.06607 R18 2.32737 -0.00011 0.00033 -0.00017 0.00015 2.32753 R19 2.57433 0.00012 -0.00070 0.00031 -0.00039 2.57394 R20 1.91916 0.00004 -0.00011 0.00011 0.00000 1.91917 R21 2.76388 0.00000 -0.00003 0.00000 -0.00002 2.76386 R22 2.59892 0.00003 0.00002 0.00006 0.00008 2.59900 R23 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R24 2.91640 0.00004 -0.00021 0.00017 -0.00004 2.91636 R25 2.90675 -0.00014 0.00011 -0.00011 -0.00000 2.90675 R26 2.06941 -0.00000 0.00003 -0.00002 0.00001 2.06941 R27 2.06744 -0.00001 0.00002 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3.12698 D333 -1.12752 0.00003 -0.00100 -0.00057 -0.00157 -1.12909 D334 0.99909 -0.00013 -0.00109 -0.00073 -0.00182 0.99727 D335 3.12182 -0.00019 -0.00093 -0.00047 -0.00140 3.12042 D336 2.02338 0.00016 -0.00135 -0.00002 -0.00137 2.02202 D337 -2.13320 -0.00000 -0.00143 -0.00018 -0.00161 -2.13481 D338 -0.01047 -0.00006 -0.00127 0.00008 -0.00120 -0.01166 D339 1.12727 0.00008 -0.00005 -0.00018 -0.00023 1.12704 D340 -3.07957 0.00008 -0.00005 -0.00014 -0.00019 -3.07976 D341 -0.99287 0.00008 -0.00005 -0.00014 -0.00019 -0.99306 D342 -1.06230 -0.00004 0.00004 -0.00004 -0.00001 -1.06230 D343 1.01405 -0.00004 0.00004 -0.00001 0.00003 1.01408 D344 3.10075 -0.00004 0.00004 -0.00001 0.00003 3.10078 D345 3.07962 -0.00004 -0.00009 -0.00039 -0.00047 3.07915 D346 -1.12722 -0.00004 -0.00008 -0.00035 -0.00044 -1.12765 D347 0.95949 -0.00004 -0.00009 -0.00035 -0.00044 0.95905 D348 0.02462 0.00009 0.00108 0.00030 0.00137 0.02600 D349 -3.08862 0.00008 0.00077 0.00095 0.00172 -3.08689 D350 3.10792 0.00009 0.00057 -0.00010 0.00047 3.10839 D351 -0.00533 0.00009 0.00026 0.00056 0.00082 -0.00450 D352 -0.00979 -0.00004 -0.00003 -0.00041 -0.00045 -0.01023 D353 3.09738 -0.00004 -0.00050 -0.00016 -0.00065 3.09673 D354 -3.09347 -0.00004 0.00050 -0.00004 0.00046 -3.09301 D355 0.01370 -0.00005 0.00004 0.00022 0.00026 0.01396 D356 -3.11901 -0.00010 -0.00079 -0.00050 -0.00129 -3.12030 D357 -0.00908 -0.00007 -0.00240 -0.00027 -0.00267 -0.01174 D358 -0.00537 -0.00009 -0.00048 -0.00115 -0.00163 -0.00700 D359 3.10456 -0.00006 -0.00208 -0.00092 -0.00300 3.10155 D360 0.01307 0.00006 0.00047 0.00121 0.00168 0.01475 D361 3.13258 0.00005 0.00100 0.00049 0.00149 3.13407 D362 -3.09467 0.00003 0.00222 0.00097 0.00319 -3.09148 D363 0.02483 0.00002 0.00275 0.00025 0.00301 0.02784 D364 -0.79894 -0.00004 -0.01033 -0.00176 -0.01208 -0.81102 D365 1.28626 -0.00005 -0.01088 -0.00189 -0.01277 1.27348 D366 -2.88851 -0.00002 -0.01068 -0.00144 -0.01212 -2.90063 D367 2.30330 -0.00000 -0.01235 -0.00148 -0.01382 2.28948 D368 -1.89468 -0.00001 -0.01290 -0.00161 -0.01451 -1.90919 D369 0.21374 0.00002 -0.01270 -0.00115 -0.01386 0.19988 D370 3.08968 -0.00001 -0.00080 -0.00068 -0.00148 3.08820 D371 -0.01724 -0.00001 -0.00033 -0.00094 -0.00127 -0.01851 D372 -0.03139 -0.00001 -0.00131 -0.00002 -0.00132 -0.03272 D373 -3.13831 -0.00001 -0.00084 -0.00028 -0.00112 -3.13943 D374 -1.14856 -0.00013 0.00079 0.00127 0.00206 -1.14650 D375 0.99982 -0.00003 0.00083 0.00193 0.00276 1.00258 D376 3.10202 -0.00007 0.00045 0.00171 0.00216 3.10418 D377 1.96746 -0.00013 0.00141 0.00044 0.00185 1.96931 D378 -2.16735 -0.00003 0.00145 0.00109 0.00255 -2.16480 D379 -0.06514 -0.00007 0.00107 0.00088 0.00195 -0.06319 D380 1.15908 0.00006 0.00002 0.00019 0.00021 1.15929 D381 -3.03940 0.00007 0.00011 0.00013 0.00024 -3.03916 D382 -0.95825 0.00006 0.00002 0.00018 0.00020 -0.95805 D383 -1.05974 -0.00005 -0.00005 -0.00036 -0.00042 -1.06016 D384 1.02497 -0.00005 0.00004 -0.00042 -0.00039 1.02458 D385 3.10612 -0.00005 -0.00006 -0.00037 -0.00043 3.10569 D386 3.10405 -0.00002 0.00031 -0.00011 0.00020 3.10426 D387 -1.09442 -0.00002 0.00040 -0.00017 0.00024 -1.09419 D388 0.98673 -0.00002 0.00031 -0.00011 0.00020 0.98692 D389 0.06092 -0.00000 -0.00001 0.00034 0.00034 0.06125 D390 -3.06726 0.00000 0.00023 0.00058 0.00081 -3.06645 D391 3.13794 -0.00002 -0.00025 -0.00017 -0.00042 3.13752 D392 0.00977 -0.00002 -0.00001 0.00006 0.00005 0.00982 D393 -0.11522 -0.00002 -0.00064 -0.00065 -0.00129 -0.11651 D394 3.05627 0.00001 -0.00056 -0.00055 -0.00111 3.05515 D395 3.09197 0.00000 -0.00041 -0.00012 -0.00053 3.09143 D396 -0.01974 0.00003 -0.00034 -0.00002 -0.00036 -0.02010 D397 -3.12408 0.00000 0.00060 0.00015 0.00075 -3.12332 D398 0.02453 0.00001 0.00009 0.00019 0.00028 0.02480 D399 0.00426 -0.00000 0.00037 -0.00008 0.00029 0.00455 D400 -3.13032 0.00001 -0.00015 -0.00004 -0.00019 -3.13051 D401 -0.01544 0.00002 -0.00054 0.00006 -0.00048 -0.01592 D402 3.11917 0.00004 -0.00134 0.00025 -0.00109 3.11808 D403 3.11875 0.00001 0.00001 0.00002 0.00003 3.11878 D404 -0.02983 0.00003 -0.00079 0.00021 -0.00059 -0.03041 D405 -0.99151 -0.00001 -0.00086 -0.00018 -0.00104 -0.99255 D406 1.10267 -0.00001 -0.00087 -0.00019 -0.00106 1.10162 D407 -3.09263 -0.00001 -0.00093 -0.00017 -0.00110 -3.09373 D408 2.15868 0.00000 -0.00149 -0.00013 -0.00162 2.15705 D409 -2.03033 0.00000 -0.00150 -0.00014 -0.00164 -2.03197 D410 0.05755 0.00000 -0.00156 -0.00012 -0.00168 0.05587 D411 -3.08934 -0.00000 0.00065 0.00007 0.00072 -3.08862 D412 0.02263 -0.00003 0.00057 -0.00003 0.00054 0.02317 D413 0.05897 -0.00003 0.00142 -0.00011 0.00131 0.06028 D414 -3.11225 -0.00005 0.00134 -0.00021 0.00113 -3.11111 D415 1.89459 -0.00003 -0.00106 0.00016 -0.00090 1.89369 D416 -2.31683 -0.00005 -0.00087 0.00005 -0.00082 -2.31765 D417 -0.27351 -0.00002 -0.00112 0.00014 -0.00098 -0.27449 D418 -1.25528 -0.00000 -0.00201 0.00038 -0.00163 -1.25692 D419 0.81648 -0.00002 -0.00182 0.00027 -0.00155 0.81494 D420 2.85980 0.00001 -0.00207 0.00036 -0.00171 2.85809 D421 1.83527 -0.00002 -0.00324 -0.00011 -0.00336 1.83191 D422 -2.34817 -0.00001 -0.00405 -0.00013 -0.00418 -2.35236 D423 -0.31444 -0.00001 -0.00406 -0.00001 -0.00407 -0.31851 D424 -0.28229 -0.00001 -0.00336 -0.00008 -0.00344 -0.28573 D425 1.81745 0.00000 -0.00417 -0.00009 -0.00426 1.81318 D426 -2.43200 0.00000 -0.00418 0.00003 -0.00415 -2.43616 D427 -2.30067 -0.00003 -0.00331 -0.00007 -0.00339 -2.30406 D428 -0.20092 -0.00002 -0.00413 -0.00009 -0.00422 -0.20514 D429 1.83281 -0.00002 -0.00413 0.00003 -0.00410 1.82870 D430 -3.06678 0.00001 0.00521 -0.00045 0.00476 -3.06201 D431 0.07929 0.00002 0.00537 -0.00031 0.00506 0.08435 D432 1.08755 0.00000 0.00619 -0.00051 0.00568 1.09322 D433 -2.04957 0.00002 0.00635 -0.00038 0.00597 -2.04360 D434 -0.88797 0.00000 0.00591 -0.00051 0.00539 -0.88257 D435 2.25810 0.00002 0.00607 -0.00038 0.00569 2.26379 D436 -3.06719 -0.00003 -0.00287 0.00210 -0.00076 -3.06796 D437 -0.98414 -0.00000 -0.00308 0.00222 -0.00086 -0.98499 D438 1.09450 -0.00002 -0.00304 0.00213 -0.00091 1.09359 D439 0.06511 0.00003 -0.00277 0.00210 -0.00067 0.06444 D440 2.14817 0.00006 -0.00298 0.00222 -0.00076 2.14741 D441 -2.05638 0.00004 -0.00294 0.00213 -0.00081 -2.05719 D442 -2.54293 0.00002 -0.01037 0.00008 -0.01029 -2.55322 D443 -0.41364 0.00001 -0.01055 0.00003 -0.01052 -0.42416 D444 1.69021 0.00000 -0.01118 0.00002 -0.01116 1.67905 D445 0.59461 -0.00000 -0.01015 -0.00033 -0.01048 0.58413 D446 2.72390 -0.00001 -0.01033 -0.00038 -0.01071 2.71319 D447 -1.45544 -0.00002 -0.01096 -0.00039 -0.01135 -1.46678 D448 -1.41592 -0.00005 -0.01368 -0.00143 -0.01510 -1.43102 D449 0.68120 0.00000 -0.01340 -0.00100 -0.01440 0.66680 D450 2.79234 -0.00005 -0.01279 -0.00142 -0.01422 2.77812 D451 1.69989 -0.00002 -0.01287 -0.00131 -0.01418 1.68571 D452 -2.48618 0.00003 -0.01259 -0.00088 -0.01347 -2.49965 D453 -0.37505 -0.00002 -0.01199 -0.00130 -0.01329 -0.38833 Item Value Threshold Converged? Maximum Force 0.000563 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.036197 0.010000 NO RMS Displacement 0.004824 0.006667 YES Predicted change in Energy=-5.893433D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 23:47:10 2025, MaxMem= 4026531840 cpu: 8.2 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.707729 -1.586559 2.785881 2 1 0 16.340474 -2.139116 2.180093 3 6 0 14.915855 -0.576486 2.102322 4 1 0 14.409967 0.026522 2.858353 5 6 0 15.787030 0.288454 1.160822 6 1 0 16.113028 -0.361053 0.339867 7 1 0 15.148186 1.060557 0.714840 8 6 0 17.083168 0.875923 1.719548 9 1 0 17.571180 0.148374 2.370765 10 1 0 17.759666 1.081866 0.889534 11 16 0 17.027888 2.418898 2.727165 12 6 0 16.162271 3.542363 1.577993 13 1 0 15.114331 3.249484 1.472220 14 1 0 16.219223 4.542515 2.013162 15 1 0 16.654722 3.551980 0.601907 16 6 0 13.809239 -1.181101 1.200682 17 8 0 12.697685 -0.660900 1.096473 18 7 0 21.540477 10.752395 -0.008051 19 1 0 21.328438 10.678946 -0.998530 20 6 0 21.238815 9.541657 0.754985 21 1 0 20.253225 9.617348 1.225559 22 6 0 21.282467 8.320736 -0.187954 23 1 0 22.284530 8.227800 -0.619751 24 1 0 21.077709 7.408451 0.380145 25 16 0 20.097192 8.389009 -1.583229 26 6 0 22.226931 9.287044 1.905990 27 8 0 21.826110 8.710999 2.921250 28 7 0 21.301006 9.353221 6.144272 29 1 0 20.327834 9.311806 5.868790 30 6 0 21.776267 8.319903 7.047582 31 1 0 22.027516 8.759982 8.019174 32 6 0 20.717899 7.215516 7.220467 33 1 0 20.538625 6.712735 6.265334 34 1 0 21.099719 6.479518 7.932847 35 16 0 19.106654 7.895838 7.798461 36 6 0 23.087613 7.675293 6.561459 37 8 0 23.938839 7.296279 7.374763 38 7 0 23.208866 7.503205 5.222506 39 1 0 22.573601 7.980913 4.579523 40 6 0 24.434236 6.948534 4.656093 41 1 0 24.806466 6.215465 5.378284 42 6 0 24.198431 6.278528 3.288037 43 1 0 23.884444 7.040863 2.573220 44 1 0 25.170810 5.914965 2.929122 45 6 0 23.192710 5.170653 3.282776 46 7 0 23.503507 3.845002 3.555341 47 1 0 24.415194 3.477272 3.782569 48 6 0 22.366433 3.106391 3.440254 49 1 0 22.317793 2.038432 3.590095 50 7 0 21.347176 3.880220 3.117090 51 6 0 21.845771 5.162429 3.016886 52 1 0 21.206570 5.996533 2.772593 53 6 0 25.455438 8.104121 4.554958 54 8 0 25.651276 8.746639 3.519689 55 26 0 19.432037 3.237907 2.863973 56 6 0 20.381059 0.021045 3.593542 57 6 0 19.999714 2.635426 -0.448060 58 6 0 18.508980 6.465292 2.123389 59 6 0 18.881540 3.826457 6.169060 60 7 0 20.073449 1.647786 1.786105 61 6 0 20.314791 0.379905 2.245718 62 6 0 20.507291 -0.557932 1.136705 63 6 0 20.448732 0.194097 -0.004918 64 6 0 20.181308 1.566969 0.417363 65 6 0 20.566839 -0.293117 -1.420746 66 6 0 20.589379 -2.054633 1.276472 67 6 0 19.211510 -2.705368 1.544867 68 6 0 18.236454 -2.759235 0.342245 69 8 0 18.692693 -2.824126 -0.817035 70 8 0 16.994481 -2.783837 0.669122 71 7 0 19.285818 4.354556 1.160014 72 6 0 19.594233 3.931217 -0.106684 73 6 0 19.410720 4.998446 -1.064395 74 6 0 18.974116 6.093752 -0.345490 75 6 0 18.908802 5.667492 1.047663 76 6 0 19.661486 4.877448 -2.540966 77 6 0 18.615127 7.459687 -0.839190 78 6 0 17.512707 7.493440 -1.907304 79 7 0 18.759847 4.827152 3.939986 80 6 0 18.445730 6.076400 3.461601 81 6 0 18.071653 6.960486 4.546698 82 6 0 18.157656 6.212008 5.700920 83 6 0 18.605069 4.883424 5.295444 84 6 0 17.718362 8.410700 4.373108 85 6 0 17.894580 6.610191 7.121124 86 6 0 16.486124 7.161817 7.388112 87 7 0 19.603181 2.141061 4.546846 88 6 0 19.359080 2.568906 5.824277 89 6 0 19.687521 1.525384 6.789057 90 6 0 20.143265 0.452532 6.073413 91 6 0 20.064264 0.854855 4.664009 92 6 0 19.525228 1.659915 8.274199 93 6 0 20.639336 -0.872053 6.580636 94 6 0 19.699680 -2.079455 6.330512 95 6 0 20.161724 -3.048373 5.179070 96 8 0 19.355434 -3.970179 4.921039 97 8 0 21.283508 -2.804126 4.645036 98 1 0 20.081311 2.519357 8.675687 99 1 0 18.472274 1.800139 8.556470 100 1 0 19.882893 0.764108 8.790463 101 1 0 18.448193 8.916656 3.726831 102 1 0 16.731564 8.545763 3.906766 103 1 0 17.706457 8.938987 5.330475 104 1 0 20.518507 4.226039 -2.745589 105 1 0 18.800511 4.444142 -3.070614 106 1 0 19.876838 5.851081 -2.990733 107 1 0 20.110767 -1.287099 -1.498997 108 1 0 20.047518 0.369401 -2.123558 109 1 0 21.616467 -0.353953 -1.747573 110 1 0 19.622489 -2.686221 7.243251 111 1 0 18.678174 -1.749106 6.108991 112 1 0 16.281648 8.064256 6.805657 113 1 0 15.748121 6.402612 7.107067 114 1 0 16.350835 7.398359 8.450478 115 1 0 17.800931 6.941201 -2.805959 116 1 0 16.610727 7.023323 -1.500854 117 1 0 17.269074 8.523340 -2.195293 118 1 0 19.379886 -3.733056 1.892901 119 1 0 18.724200 -2.209298 2.389248 120 1 0 21.581307 -1.134576 6.080998 121 1 0 20.851661 -0.768548 7.653249 122 1 0 21.000283 -2.486570 0.358053 123 1 0 21.245279 -2.326535 2.112443 124 1 0 18.724404 3.997343 7.228769 125 1 0 18.222281 7.490003 1.910056 126 1 0 20.152713 2.434393 -1.502946 127 1 0 20.699971 -0.993299 3.835740 128 1 0 18.028821 5.739919 7.765657 129 1 0 18.287410 8.080326 -0.002065 130 6 0 15.286638 -2.125753 3.972207 131 8 0 14.377688 -1.640800 4.649502 132 6 0 16.026942 -3.390106 4.387493 133 1 0 15.564855 -3.774958 5.299953 134 1 0 15.948982 -4.145002 3.595115 135 1 0 17.100844 -3.244565 4.566000 136 7 0 14.187289 -2.282725 0.494468 137 1 0 15.172284 -2.576917 0.417385 138 1 0 13.532859 -2.599203 -0.207549 139 6 0 21.378227 11.994624 0.559467 140 8 0 21.256999 12.159695 1.765894 141 6 0 21.365762 13.157417 -0.424047 142 1 0 21.823208 14.027589 0.052030 143 1 0 21.890191 12.931146 -1.358088 144 1 0 20.326999 13.413217 -0.665545 145 7 0 23.514122 9.615159 1.675968 146 1 0 24.243463 9.387340 2.356689 147 1 0 23.751069 10.149295 0.853042 148 6 0 22.007917 10.512200 5.971538 149 8 0 23.141303 10.647256 6.428392 150 6 0 21.308992 11.586202 5.157529 151 1 0 21.427623 11.397918 4.085227 152 1 0 20.234947 11.629329 5.371267 153 1 0 21.764905 12.550912 5.389808 154 7 0 26.099996 8.362347 5.723360 155 1 0 25.662823 8.002523 6.573267 156 1 0 26.553165 9.266402 5.784439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336207 0.0149264 0.0133648 Leave Link 202 at Tue Apr 1 23:47:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18757.8916607904 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 23:47:10 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75147 LenP2D= 218449. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1311 1317 1319 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 23:47:14 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 23:47:14 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000475 0.000592 0.000050 Rot= 1.000000 -0.000012 -0.000000 0.000006 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98294485341 Leave Link 401 at Tue Apr 1 23:47:25 2025, MaxMem= 4026531840 cpu: 187.7 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88538212636 DIIS: error= 3.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88538212636 IErMin= 1 ErrMin= 3.96D-04 ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.804 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.48D-03 OVMax= 1.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 E= -5072.88560137997 Delta-E= -0.000219253619 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88560137997 IErMin= 2 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-01 0.107D+01 Coeff: -0.715D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=2.13D-04 DE=-2.19D-04 OVMax= 1.15D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.92D-06 CP: 1.00D+00 1.07D+00 E= -5072.88560010339 Delta-E= 0.000001276589 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88560137997 IErMin= 2 ErrMin= 4.45D-05 ErrMax= 6.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-01 0.719D+00 0.336D+00 Coeff: -0.558D-01 0.719D+00 0.336D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.72D-04 DE= 1.28D-06 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.09D+00 3.13D-01 E= -5072.88560390398 Delta-E= -0.000003800596 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88560390398 IErMin= 4 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.318D+00 0.248D+00 0.461D+00 Coeff: -0.263D-01 0.318D+00 0.248D+00 0.461D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=7.08D-05 DE=-3.80D-06 OVMax= 4.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.75D-07 CP: 1.00D+00 1.09D+00 4.53D-01 5.20D-01 E= -5072.88560436640 Delta-E= -0.000000462416 Rises=F Damp=F DIIS: error= 8.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88560436640 IErMin= 5 ErrMin= 8.89D-06 ErrMax= 8.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 4.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.113D+00 0.130D+00 0.359D+00 0.408D+00 Coeff: -0.100D-01 0.113D+00 0.130D+00 0.359D+00 0.408D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=5.93D-05 DE=-4.62D-07 OVMax= 1.11D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 1.09D+00 4.38D-01 6.17D-01 6.32D-01 E= -5072.88560444306 Delta-E= -0.000000076659 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88560444306 IErMin= 6 ErrMin= 8.86D-06 ErrMax= 8.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.413D-01 0.692D-01 0.232D+00 0.358D+00 0.303D+00 Coeff: -0.404D-02 0.413D-01 0.692D-01 0.232D+00 0.358D+00 0.303D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=4.52D-05 DE=-7.67D-08 OVMax= 7.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.09D+00 4.36D-01 6.50D-01 6.58D-01 CP: 5.15D-01 E= -5072.88560446580 Delta-E= -0.000000022741 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88560446580 IErMin= 7 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 4.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-03 0.516D-03 0.206D-01 0.962D-01 0.197D+00 0.288D+00 Coeff-Com: 0.399D+00 Coeff: -0.424D-03 0.516D-03 0.206D-01 0.962D-01 0.197D+00 0.288D+00 Coeff: 0.399D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.82D-08 MaxDP=1.91D-05 DE=-2.27D-08 OVMax= 3.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.36D-08 CP: 1.00D+00 1.09D+00 4.46D-01 6.53D-01 6.95D-01 CP: 6.00D-01 6.12D-01 E= -5072.88560447623 Delta-E= -0.000000010430 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88560447623 IErMin= 8 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.861D-02-0.813D-03 0.155D-01 0.557D-01 0.123D+00 Coeff-Com: 0.259D+00 0.555D+00 Coeff: 0.565D-03-0.861D-02-0.813D-03 0.155D-01 0.557D-01 0.123D+00 Coeff: 0.259D+00 0.555D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=1.47D-05 DE=-1.04D-08 OVMax= 2.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 1.00D+00 1.09D+00 4.46D-01 6.60D-01 7.12D-01 CP: 6.63D-01 7.96D-01 1.12D+00 E= -5072.88560447763 Delta-E= -0.000000001397 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88560447763 IErMin= 9 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 8.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.531D-02-0.536D-02-0.140D-01-0.138D-01 0.461D-02 Coeff-Com: 0.581D-01 0.330D+00 0.646D+00 Coeff: 0.439D-03-0.531D-02-0.536D-02-0.140D-01-0.138D-01 0.461D-02 Coeff: 0.581D-01 0.330D+00 0.646D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=1.32D-05 DE=-1.40D-09 OVMax= 2.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.09D+00 4.46D-01 6.62D-01 7.33D-01 CP: 7.08D-01 9.16D-01 1.53D+00 1.03D+00 E= -5072.88560447915 Delta-E= -0.000000001521 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88560447915 IErMin=10 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 2.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-04 0.823D-03-0.473D-02-0.247D-01-0.522D-01-0.802D-01 Coeff-Com: -0.124D+00-0.630D-01 0.624D+00 0.724D+00 Coeff: 0.395D-04 0.823D-03-0.473D-02-0.247D-01-0.522D-01-0.802D-01 Coeff: -0.124D+00-0.630D-01 0.624D+00 0.724D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=1.78D-05 DE=-1.52D-09 OVMax= 2.96D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.09D+00 4.47D-01 6.66D-01 7.50D-01 CP: 7.75D-01 1.09D+00 1.98D+00 1.74D+00 8.15D-01 E= -5072.88560447898 Delta-E= 0.000000000171 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -5072.88560447915 IErMin=11 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.436D-02-0.930D-03-0.140D-01-0.407D-01-0.780D-01 Coeff-Com: -0.156D+00-0.274D+00 0.181D+00 0.695D+00 0.684D+00 Coeff: -0.249D-03 0.436D-02-0.930D-03-0.140D-01-0.407D-01-0.780D-01 Coeff: -0.156D+00-0.274D+00 0.181D+00 0.695D+00 0.684D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=1.60D-05 DE= 1.71D-10 OVMax= 2.65D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.44D-09 CP: 1.00D+00 1.09D+00 4.48D-01 6.70D-01 7.67D-01 CP: 8.21D-01 1.23D+00 2.43D+00 2.15D+00 1.45D+00 CP: 8.46D-01 E= -5072.88560448027 Delta-E= -0.000000001299 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88560448027 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 9.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.285D-02 0.480D-03-0.374D-02-0.156D-01-0.342D-01 Coeff-Com: -0.792D-01-0.178D+00-0.277D-01 0.301D+00 0.480D+00 0.554D+00 Coeff: -0.184D-03 0.285D-02 0.480D-03-0.374D-02-0.156D-01-0.342D-01 Coeff: -0.792D-01-0.178D+00-0.277D-01 0.301D+00 0.480D+00 0.554D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=5.34D-06 DE=-1.30D-09 OVMax= 8.88D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.96D-09 CP: 1.00D+00 1.09D+00 4.48D-01 6.71D-01 7.72D-01 CP: 8.40D-01 1.27D+00 2.57D+00 2.35D+00 1.55D+00 CP: 1.10D+00 7.58D-01 E= -5072.88560448093 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88560448093 IErMin=13 ErrMin= 5.34D-08 ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 2.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04 0.746D-03 0.488D-03 0.885D-03-0.280D-03-0.331D-02 Coeff-Com: -0.124D-01-0.484D-01-0.579D-01 0.259D-01 0.138D+00 0.349D+00 Coeff-Com: 0.607D+00 Coeff: -0.560D-04 0.746D-03 0.488D-03 0.885D-03-0.280D-03-0.331D-02 Coeff: -0.124D-01-0.484D-01-0.579D-01 0.259D-01 0.138D+00 0.349D+00 Coeff: 0.607D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=1.73D-06 DE=-6.58D-10 OVMax= 2.83D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.93D-09 CP: 1.00D+00 1.09D+00 4.48D-01 6.72D-01 7.73D-01 CP: 8.44D-01 1.28D+00 2.61D+00 2.40D+00 1.62D+00 CP: 1.14D+00 9.20D-01 8.27D-01 E= -5072.88560448075 Delta-E= 0.000000000182 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88560448093 IErMin=14 ErrMin= 2.33D-08 ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 3.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-07-0.857D-04 0.205D-03 0.128D-02 0.282D-02 0.476D-02 Coeff-Com: 0.756D-02 0.377D-02-0.310D-01-0.438D-01-0.774D-02 0.117D+00 Coeff-Com: 0.402D+00 0.544D+00 Coeff: -0.865D-07-0.857D-04 0.205D-03 0.128D-02 0.282D-02 0.476D-02 Coeff: 0.756D-02 0.377D-02-0.310D-01-0.438D-01-0.774D-02 0.117D+00 Coeff: 0.402D+00 0.544D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.71D-09 MaxDP=4.63D-07 DE= 1.82D-10 OVMax= 8.04D-07 SCF Done: E(RB3LYP) = -5072.88560448 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0158 KE= 4.994058638683D+03 PE=-4.949918188741D+04 EE= 2.067434598345D+04 Leave Link 502 at Tue Apr 1 23:52:48 2025, MaxMem= 4026531840 cpu: 5805.0 elap: 323.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:52:48 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75147 LenP2D= 218449. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:52:49 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:52:49 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 23:54:07 2025, MaxMem= 4026531840 cpu: 1414.8 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89867454D+01 9.85737951D-01-1.32108777D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000301778 -0.000026912 0.000268030 2 1 0.000057788 -0.000045942 -0.000189692 3 6 0.000196708 -0.000192608 0.000119321 4 1 -0.000015997 0.000020588 -0.000011366 5 6 -0.000074634 0.000091089 -0.000023873 6 1 0.000010705 -0.000026471 0.000022396 7 1 0.000002525 -0.000000966 0.000018868 8 6 0.000022156 0.000028491 0.000022869 9 1 -0.000039986 -0.000006146 -0.000006829 10 1 0.000005139 0.000001202 -0.000005365 11 16 0.000121027 -0.000051840 0.000041106 12 6 -0.000002935 0.000009754 0.000013804 13 1 -0.000001752 0.000005127 -0.000010630 14 1 0.000004783 -0.000003680 -0.000000838 15 1 -0.000002845 -0.000003456 -0.000003193 16 6 -0.000234956 0.000301876 0.000100882 17 8 0.000122617 -0.000134840 -0.000010687 18 7 0.000107115 0.000010760 0.000032649 19 1 -0.000062685 -0.000027410 -0.000032291 20 6 0.000010416 0.000049083 0.000041849 21 1 -0.000012581 -0.000015926 -0.000017814 22 6 -0.000031328 -0.000107956 0.000022449 23 1 -0.000001452 0.000009442 -0.000003574 24 1 -0.000002847 0.000016614 0.000002335 25 16 0.000110639 0.000077635 -0.000057176 26 6 0.000017969 0.000069301 -0.000059729 27 8 -0.000028533 0.000000285 -0.000033879 28 7 0.000087270 0.000166214 0.000098117 29 1 0.000005511 -0.000023131 -0.000035109 30 6 -0.000034926 -0.000034575 -0.000035262 31 1 -0.000013894 0.000000134 0.000014061 32 6 -0.000035726 -0.000006162 -0.000021613 33 1 0.000002692 -0.000002258 0.000009267 34 1 -0.000005684 -0.000012575 0.000003409 35 16 -0.000001223 0.000016897 0.000032430 36 6 0.000110823 -0.000003931 0.000069758 37 8 -0.000044879 0.000027390 -0.000040650 38 7 -0.000037183 -0.000076324 0.000009698 39 1 0.000017863 0.000014038 -0.000007030 40 6 -0.000002460 0.000035474 0.000002280 41 1 0.000003778 0.000001272 0.000003221 42 6 0.000013170 0.000006584 -0.000039331 43 1 -0.000010115 -0.000008103 0.000019790 44 1 -0.000004723 0.000000560 -0.000007390 45 6 0.000030165 -0.000040817 -0.000000320 46 7 0.000002424 0.000034530 0.000037985 47 1 -0.000001574 -0.000008456 -0.000007227 48 6 -0.000021663 -0.000005805 -0.000013029 49 1 0.000001798 -0.000000627 0.000012128 50 7 0.000001151 0.000038866 0.000059339 51 6 -0.000014850 -0.000012444 -0.000050917 52 1 0.000004340 -0.000004768 0.000021986 53 6 0.000054600 -0.000030154 0.000086265 54 8 0.000029323 0.000005168 -0.000008162 55 26 -0.000023787 0.000006614 -0.000011882 56 6 0.000001852 -0.000029895 -0.000063009 57 6 0.000011879 0.000015714 -0.000031255 58 6 0.000026539 -0.000019945 -0.000086614 59 6 0.000010154 -0.000084833 -0.000029252 60 7 0.000056144 0.000042041 -0.000116729 61 6 -0.000018107 -0.000007060 0.000115188 62 6 0.000031548 -0.000000408 -0.000089719 63 6 0.000009125 -0.000103189 0.000023998 64 6 -0.000044380 0.000009921 0.000045025 65 6 -0.000083842 0.000018227 0.000011379 66 6 0.000026692 0.000020160 0.000026892 67 6 -0.000045567 -0.000048711 -0.000014463 68 6 0.000099847 0.000054529 -0.000020142 69 8 -0.000038890 -0.000066884 0.000040523 70 8 0.000014017 -0.000053228 -0.000094352 71 7 -0.000036382 -0.000011832 -0.000039017 72 6 0.000023455 -0.000021328 0.000005233 73 6 -0.000052645 0.000048829 0.000002285 74 6 0.000033655 0.000066383 -0.000020550 75 6 0.000045419 -0.000041314 0.000106828 76 6 0.000016037 -0.000019467 0.000000546 77 6 -0.000113289 -0.000130433 0.000041827 78 6 0.000032223 0.000003224 0.000001026 79 7 -0.000029957 0.000010047 -0.000015938 80 6 -0.000034430 0.000106168 0.000138407 81 6 0.000001219 -0.000033450 -0.000121479 82 6 0.000033356 -0.000010636 0.000065638 83 6 -0.000003143 0.000032922 -0.000018316 84 6 -0.000031076 -0.000040653 0.000056482 85 6 0.000027469 0.000003773 -0.000025221 86 6 0.000003461 -0.000021733 0.000002163 87 7 -0.000096444 -0.000166092 -0.000049193 88 6 -0.000007676 0.000098605 0.000075143 89 6 0.000014468 -0.000051654 -0.000002987 90 6 0.000029560 -0.000008117 -0.000052817 91 6 -0.000000982 0.000152373 0.000027321 92 6 -0.000008731 0.000012663 0.000001740 93 6 0.000015629 0.000011692 0.000032696 94 6 -0.000004455 -0.000004775 -0.000037802 95 6 -0.000043501 0.000054204 -0.000029855 96 8 0.000009768 -0.000017840 0.000016104 97 8 0.000013793 -0.000025743 0.000027905 98 1 0.000003441 -0.000000879 -0.000000958 99 1 0.000000545 0.000001985 -0.000001575 100 1 -0.000003697 0.000000699 0.000004633 101 1 0.000022527 0.000024234 -0.000007000 102 1 0.000005224 0.000001508 -0.000029152 103 1 -0.000002298 -0.000007032 -0.000008945 104 1 0.000002147 0.000003044 0.000006915 105 1 0.000003655 0.000000713 -0.000003908 106 1 0.000003104 0.000001113 -0.000005225 107 1 0.000043664 0.000004246 0.000025645 108 1 0.000029991 0.000014988 -0.000015533 109 1 0.000005986 0.000006868 -0.000005663 110 1 0.000021072 -0.000012848 0.000000445 111 1 -0.000001767 -0.000001985 0.000011113 112 1 -0.000004511 0.000017304 -0.000015958 113 1 0.000002798 0.000004437 -0.000007092 114 1 0.000007887 0.000000026 0.000001225 115 1 -0.000008602 0.000007218 0.000001723 116 1 -0.000005295 0.000000516 -0.000002500 117 1 -0.000002248 0.000003295 -0.000000691 118 1 0.000010387 0.000002148 0.000007534 119 1 -0.000000524 0.000001033 0.000025248 120 1 -0.000006959 -0.000012028 0.000003462 121 1 -0.000008495 0.000009080 -0.000001605 122 1 -0.000011971 0.000008494 -0.000014693 123 1 -0.000010543 -0.000003359 0.000004045 124 1 -0.000007379 0.000001242 -0.000000425 125 1 -0.000011590 0.000009492 -0.000009339 126 1 -0.000008851 0.000012877 0.000012460 127 1 -0.000000888 0.000007253 0.000008380 128 1 0.000012363 0.000005952 0.000010489 129 1 0.000005432 0.000012823 -0.000010970 130 6 0.000122237 0.000160810 -0.000280900 131 8 -0.000119075 0.000035030 0.000131668 132 6 -0.000014815 0.000039069 0.000037947 133 1 0.000000861 0.000023999 0.000005655 134 1 0.000054408 -0.000003245 -0.000030582 135 1 0.000015311 -0.000015527 0.000001635 136 7 0.000157364 -0.000158252 -0.000064778 137 1 -0.000145794 0.000001389 -0.000008326 138 1 0.000046323 -0.000001378 -0.000033594 139 6 -0.000039659 -0.000001865 0.000026517 140 8 -0.000015227 0.000012353 -0.000014840 141 6 0.000007795 0.000013700 -0.000018327 142 1 0.000001752 -0.000002436 0.000003636 143 1 0.000000187 -0.000006419 0.000004812 144 1 0.000001627 0.000006050 -0.000001028 145 7 -0.000049517 0.000056915 0.000015905 146 1 -0.000007861 -0.000028858 -0.000017007 147 1 -0.000003467 -0.000027386 -0.000014973 148 6 -0.000134585 -0.000121947 -0.000018373 149 8 0.000084767 0.000013905 -0.000003102 150 6 0.000018364 -0.000052382 -0.000108187 151 1 0.000007814 0.000028670 0.000040142 152 1 -0.000012927 0.000014959 0.000025109 153 1 -0.000014596 0.000021937 0.000036557 154 7 -0.000036711 -0.000022186 -0.000047694 155 1 0.000015257 0.000013256 -0.000007044 156 1 -0.000005751 0.000002426 0.000010014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301876 RMS 0.000054442 Leave Link 716 at Tue Apr 1 23:54:08 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445270 RMS 0.000064789 Search for a local minimum. Step number 91 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64789D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 DE= -6.12D-06 DEPred=-5.89D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 1.7933D+00 2.0710D-01 Trust test= 1.04D+00 RLast= 6.90D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 1 ITU= -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00047 0.00087 0.00091 0.00130 0.00145 Eigenvalues --- 0.00193 0.00233 0.00259 0.00268 0.00300 Eigenvalues --- 0.00337 0.00409 0.00412 0.00451 0.00494 Eigenvalues --- 0.00496 0.00549 0.00581 0.00663 0.00683 Eigenvalues --- 0.00706 0.00736 0.00781 0.00788 0.00838 Eigenvalues --- 0.00868 0.00887 0.00934 0.01041 0.01100 Eigenvalues --- 0.01153 0.01217 0.01244 0.01295 0.01323 Eigenvalues --- 0.01357 0.01398 0.01406 0.01414 0.01444 Eigenvalues --- 0.01479 0.01505 0.01536 0.01562 0.01566 Eigenvalues --- 0.01601 0.01626 0.01630 0.01659 0.01679 Eigenvalues --- 0.01725 0.01762 0.01808 0.01879 0.01922 Eigenvalues --- 0.01938 0.01939 0.01970 0.01979 0.01986 Eigenvalues --- 0.02005 0.02026 0.02064 0.02070 0.02076 Eigenvalues --- 0.02119 0.02140 0.02160 0.02166 0.02179 Eigenvalues --- 0.02198 0.02219 0.02262 0.02269 0.02316 Eigenvalues --- 0.02392 0.02428 0.02494 0.02609 0.02637 Eigenvalues --- 0.02841 0.02870 0.02908 0.03004 0.03035 Eigenvalues --- 0.03198 0.03314 0.03397 0.03444 0.03563 Eigenvalues --- 0.03651 0.03724 0.03795 0.03821 0.03890 Eigenvalues --- 0.04097 0.04139 0.04250 0.04370 0.04405 Eigenvalues --- 0.04625 0.04686 0.04748 0.04796 0.04836 Eigenvalues --- 0.04886 0.05000 0.05034 0.05045 0.05079 Eigenvalues --- 0.05182 0.05217 0.05348 0.05353 0.05357 Eigenvalues --- 0.05425 0.05482 0.05597 0.05662 0.05671 Eigenvalues --- 0.05682 0.05706 0.05759 0.05813 0.05848 Eigenvalues --- 0.05978 0.06079 0.06136 0.06259 0.06498 Eigenvalues --- 0.06588 0.06710 0.06827 0.06850 0.06980 Eigenvalues --- 0.06999 0.07016 0.07045 0.07069 0.07073 Eigenvalues --- 0.07087 0.07181 0.07183 0.07195 0.07210 Eigenvalues --- 0.07262 0.07321 0.07452 0.07506 0.07514 Eigenvalues --- 0.07610 0.07781 0.07933 0.08039 0.08363 Eigenvalues --- 0.08640 0.09021 0.09299 0.09323 0.09666 Eigenvalues --- 0.09780 0.09889 0.09943 0.09988 0.10445 Eigenvalues --- 0.10493 0.10921 0.11243 0.11659 0.11697 Eigenvalues --- 0.11843 0.12245 0.12729 0.13035 0.13112 Eigenvalues --- 0.13402 0.13588 0.13678 0.13708 0.13836 Eigenvalues --- 0.14053 0.14303 0.14330 0.14670 0.15290 Eigenvalues --- 0.15322 0.15466 0.15718 0.15762 0.15805 Eigenvalues --- 0.15853 0.15905 0.15910 0.15964 0.15971 Eigenvalues --- 0.15976 0.15983 0.15991 0.15991 0.15993 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16003 Eigenvalues --- 0.16004 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16021 0.16025 0.16033 0.16048 0.16058 Eigenvalues --- 0.16065 0.16116 0.16118 0.16136 0.16185 Eigenvalues --- 0.16230 0.16314 0.16374 0.16479 0.16519 Eigenvalues --- 0.16658 0.16958 0.17243 0.17651 0.17860 Eigenvalues --- 0.18057 0.18423 0.18483 0.18881 0.18970 Eigenvalues --- 0.19143 0.19265 0.19366 0.19736 0.20064 Eigenvalues --- 0.20181 0.20485 0.20723 0.20993 0.21299 Eigenvalues --- 0.21793 0.21905 0.22449 0.22641 0.22799 Eigenvalues --- 0.22896 0.22986 0.23124 0.23154 0.23252 Eigenvalues --- 0.23524 0.23571 0.23610 0.23696 0.23726 Eigenvalues --- 0.23787 0.23967 0.24045 0.24229 0.24292 Eigenvalues --- 0.24354 0.24454 0.24555 0.24683 0.24737 Eigenvalues --- 0.24797 0.24862 0.24873 0.24886 0.24912 Eigenvalues --- 0.24931 0.24961 0.24983 0.24990 0.25000 Eigenvalues --- 0.25030 0.25056 0.25076 0.25234 0.25332 Eigenvalues --- 0.25445 0.25510 0.25904 0.26353 0.26455 Eigenvalues --- 0.26636 0.27207 0.27489 0.27553 0.27768 Eigenvalues --- 0.27888 0.28131 0.28341 0.28466 0.28536 Eigenvalues --- 0.28652 0.28744 0.28771 0.28998 0.29668 Eigenvalues --- 0.29872 0.30139 0.30562 0.30629 0.30847 Eigenvalues --- 0.31377 0.31654 0.31841 0.31880 0.32052 Eigenvalues --- 0.32401 0.32448 0.32481 0.32521 0.32742 Eigenvalues --- 0.32841 0.33341 0.33436 0.33715 0.33794 Eigenvalues --- 0.33867 0.33878 0.33902 0.33912 0.33948 Eigenvalues --- 0.33953 0.33964 0.33977 0.33995 0.34009 Eigenvalues --- 0.34026 0.34066 0.34109 0.34147 0.34159 Eigenvalues --- 0.34168 0.34188 0.34212 0.34225 0.34239 Eigenvalues --- 0.34253 0.34272 0.34290 0.34333 0.34337 Eigenvalues --- 0.34344 0.34357 0.34363 0.34372 0.34380 Eigenvalues --- 0.34401 0.34414 0.34417 0.34426 0.34435 Eigenvalues --- 0.34443 0.34451 0.34454 0.34466 0.34498 Eigenvalues --- 0.34506 0.34534 0.34551 0.34567 0.34592 Eigenvalues --- 0.34604 0.34667 0.34677 0.34708 0.34731 Eigenvalues --- 0.34758 0.34878 0.34896 0.34965 0.35179 Eigenvalues --- 0.35315 0.35377 0.35572 0.35595 0.35668 Eigenvalues --- 0.35815 0.36142 0.36306 0.36377 0.37063 Eigenvalues --- 0.37414 0.37578 0.38129 0.38684 0.39208 Eigenvalues --- 0.39459 0.39607 0.40853 0.41044 0.41701 Eigenvalues --- 0.41936 0.42213 0.43112 0.43872 0.44198 Eigenvalues --- 0.44685 0.44923 0.45192 0.45373 0.45452 Eigenvalues --- 0.45460 0.45895 0.45944 0.45997 0.46101 Eigenvalues --- 0.46162 0.46434 0.47205 0.47774 0.48421 Eigenvalues --- 0.48522 0.48675 0.48955 0.49037 0.49315 Eigenvalues --- 0.50027 0.50612 0.51287 0.51366 0.52117 Eigenvalues --- 0.52520 0.52633 0.53049 0.53190 0.54341 Eigenvalues --- 0.55466 0.58547 0.61075 0.65043 0.73373 Eigenvalues --- 0.74894 0.76048 0.79101 0.82644 0.84087 Eigenvalues --- 0.85983 0.88185 0.89855 0.91158 0.91295 Eigenvalues --- 0.92283 0.92671 0.93186 1.47225 2.58068 Eigenvalues --- 4.80155 5.76652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.21092932D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.12D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1565826505D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.38D-07 Info= 0 Equed=N FErr= 9.70D-11 BErr= 1.07D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.10149 0.09534 -0.06330 -0.56898 0.43966 RFO-DIIS coefs: 0.01498 0.23469 -0.36309 -0.08179 0.19100 Iteration 1 RMS(Cart)= 0.00290779 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 ITry= 1 IFail=0 DXMaxC= 1.98D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95718 0.00017 -0.00052 0.00038 -0.00014 1.95704 R2 2.74795 -0.00024 -0.00009 -0.00023 -0.00032 2.74764 R3 2.58790 -0.00023 0.00013 -0.00034 -0.00021 2.58769 R4 2.06242 0.00001 -0.00002 0.00004 0.00001 2.06244 R5 2.92358 0.00005 -0.00013 0.00017 0.00004 2.92362 R6 2.92945 0.00005 0.00027 0.00004 0.00031 2.92975 R7 2.07190 0.00000 -0.00002 0.00002 -0.00000 2.07190 R8 2.07282 -0.00001 0.00007 -0.00005 0.00002 2.07283 R9 2.88904 0.00006 -0.00014 0.00015 0.00001 2.88905 R10 2.06280 -0.00002 -0.00000 -0.00001 -0.00001 2.06279 R11 2.06057 0.00001 0.00002 -0.00000 0.00002 2.06059 R12 3.48403 -0.00011 -0.00015 -0.00004 -0.00019 3.48384 R13 3.44950 0.00001 -0.00008 0.00007 -0.00001 3.44948 R14 4.80653 -0.00001 -0.00046 -0.00077 -0.00123 4.80531 R15 2.06590 0.00000 -0.00001 -0.00000 -0.00001 2.06589 R16 2.06397 -0.00000 0.00000 -0.00001 -0.00001 2.06397 R17 2.06607 0.00000 0.00001 0.00000 0.00001 2.06608 R18 2.32753 -0.00017 0.00015 -0.00019 -0.00004 2.32748 R19 2.57394 0.00020 -0.00044 0.00046 0.00003 2.57397 R20 1.91917 0.00005 0.00002 0.00007 0.00009 1.91926 R21 2.76386 0.00000 -0.00004 0.00000 -0.00003 2.76382 R22 2.59900 0.00003 -0.00001 0.00008 0.00007 2.59907 R23 2.06885 0.00000 0.00002 -0.00001 0.00001 2.06886 R24 2.91636 0.00004 -0.00005 0.00018 0.00013 2.91649 R25 2.90675 -0.00014 0.00003 -0.00015 -0.00013 2.90662 R26 2.06941 -0.00000 0.00000 -0.00001 -0.00000 2.06941 R27 2.06744 -0.00001 0.00000 -0.00002 -0.00002 2.06741 R28 3.46203 -0.00012 -0.00004 -0.00004 -0.00008 3.46195 R29 3.59234 0.00009 0.00069 0.00019 0.00087 3.59322 R30 2.33229 -0.00002 0.00003 0.00000 0.00004 2.33233 R31 2.54758 -0.00006 -0.00005 0.00000 -0.00005 2.54753 R32 1.91289 0.00001 -0.00015 0.00004 -0.00011 1.91279 R33 2.74472 -0.00000 -0.00012 0.00007 -0.00005 2.74467 R34 2.58609 -0.00010 -0.00026 -0.00013 -0.00040 2.58569 R35 2.07077 0.00001 -0.00005 0.00004 -0.00001 2.07076 R36 2.90901 0.00004 -0.00001 0.00005 0.00003 2.90905 R37 2.91010 0.00008 0.00014 0.00001 0.00015 2.91025 R38 2.06768 -0.00001 0.00003 -0.00003 0.00000 2.06768 R39 2.06574 0.00001 0.00002 0.00001 0.00003 2.06577 R40 3.48091 0.00004 -0.00013 0.00003 -0.00010 3.48081 R41 3.57593 0.00003 -0.00017 0.00010 -0.00008 3.57585 R42 2.33723 -0.00007 -0.00002 -0.00006 -0.00008 2.33715 R43 2.56134 0.00003 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-3.08689 0.00005 0.00014 0.00026 0.00040 -3.08649 D350 3.10839 0.00008 0.00014 -0.00020 -0.00006 3.10833 D351 -0.00450 0.00005 0.00005 -0.00008 -0.00003 -0.00453 D352 -0.01023 -0.00001 -0.00012 -0.00023 -0.00035 -0.01059 D353 3.09673 -0.00004 -0.00024 -0.00028 -0.00052 3.09621 D354 -3.09301 -0.00002 -0.00002 0.00010 0.00007 -3.09293 D355 0.01396 -0.00005 -0.00015 0.00005 -0.00010 0.01386 D356 -3.12030 -0.00006 -0.00003 0.00021 0.00018 -3.12011 D357 -0.01174 -0.00004 -0.00089 0.00025 -0.00064 -0.01239 D358 -0.00700 -0.00003 0.00006 0.00009 0.00015 -0.00685 D359 3.10155 -0.00001 -0.00080 0.00013 -0.00067 3.10088 D360 0.01475 -0.00000 -0.00015 -0.00006 -0.00020 0.01455 D361 3.13407 0.00002 0.00022 -0.00012 0.00010 3.13417 D362 -3.09148 -0.00002 0.00079 -0.00009 0.00069 -3.09079 D363 0.02784 -0.00001 0.00115 -0.00016 0.00099 0.02883 D364 -0.81102 -0.00003 -0.00403 -0.00110 -0.00512 -0.81615 D365 1.27348 -0.00003 -0.00421 -0.00116 -0.00537 1.26812 D366 -2.90063 -0.00002 -0.00424 -0.00094 -0.00518 -2.90581 D367 2.28948 -0.00000 -0.00510 -0.00105 -0.00616 2.28332 D368 -1.90919 -0.00001 -0.00529 -0.00111 -0.00640 -1.91559 D369 0.19988 0.00000 -0.00532 -0.00090 -0.00622 0.19366 D370 3.08820 0.00000 0.00006 -0.00004 0.00002 3.08823 D371 -0.01851 0.00003 0.00019 0.00001 0.00019 -0.01831 D372 -0.03272 -0.00001 -0.00028 0.00002 -0.00026 -0.03298 D373 -3.13943 0.00002 -0.00016 0.00007 -0.00009 -3.13952 D374 -1.14650 -0.00013 -0.00015 0.00047 0.00032 -1.14618 D375 1.00258 -0.00007 -0.00020 0.00060 0.00040 1.00297 D376 3.10418 -0.00009 -0.00035 0.00061 0.00026 3.10444 D377 1.96931 -0.00011 0.00027 0.00039 0.00067 1.96998 D378 -2.16480 -0.00005 0.00023 0.00052 0.00075 -2.16405 D379 -0.06319 -0.00007 0.00008 0.00053 0.00061 -0.06258 D380 1.15929 0.00006 -0.00029 0.00015 -0.00014 1.15915 D381 -3.03916 0.00006 -0.00015 0.00006 -0.00009 -3.03925 D382 -0.95805 0.00006 -0.00023 0.00013 -0.00010 -0.95815 D383 -1.06016 -0.00005 -0.00026 -0.00003 -0.00030 -1.06046 D384 1.02458 -0.00005 -0.00013 -0.00012 -0.00025 1.02433 D385 3.10569 -0.00005 -0.00021 -0.00005 -0.00026 3.10543 D386 3.10426 -0.00002 -0.00016 -0.00002 -0.00018 3.10407 D387 -1.09419 -0.00002 -0.00002 -0.00011 -0.00014 -1.09433 D388 0.98692 -0.00002 -0.00010 -0.00004 -0.00014 0.98678 D389 0.06125 -0.00000 0.00062 0.00030 0.00092 0.06217 D390 -3.06645 0.00000 0.00084 0.00037 0.00121 -3.06523 D391 3.13752 -0.00003 -0.00035 -0.00027 -0.00062 3.13691 D392 0.00982 -0.00003 -0.00012 -0.00020 -0.00032 0.00950 D393 -0.11651 0.00003 -0.00124 -0.00045 -0.00168 -0.11819 D394 3.05515 -0.00001 -0.00101 -0.00046 -0.00147 3.05368 D395 3.09143 0.00007 -0.00027 0.00014 -0.00013 3.09130 D396 -0.02010 0.00003 -0.00004 0.00013 0.00008 -0.02001 D397 -3.12332 0.00003 0.00047 0.00027 0.00074 -3.12258 D398 0.02480 0.00002 0.00012 0.00026 0.00039 0.02519 D399 0.00455 0.00002 0.00025 0.00020 0.00045 0.00500 D400 -3.13051 0.00001 -0.00010 0.00019 0.00009 -3.13042 D401 -0.01592 -0.00001 -0.00026 -0.00011 -0.00037 -0.01628 D402 3.11808 -0.00001 -0.00052 0.00001 -0.00050 3.11757 D403 3.11878 0.00000 0.00011 -0.00010 0.00001 3.11879 D404 -0.03041 -0.00000 -0.00015 0.00002 -0.00013 -0.03054 D405 -0.99255 0.00000 -0.00061 -0.00014 -0.00074 -0.99329 D406 1.10162 0.00000 -0.00063 -0.00015 -0.00078 1.10084 D407 -3.09373 0.00000 -0.00065 -0.00013 -0.00079 -3.09452 D408 2.15705 -0.00001 -0.00103 -0.00014 -0.00118 2.15588 D409 -2.03197 -0.00001 -0.00106 -0.00016 -0.00122 -2.03319 D410 0.05587 -0.00001 -0.00108 -0.00014 -0.00122 0.05465 D411 -3.08862 -0.00005 0.00042 -0.00002 0.00041 -3.08822 D412 0.02317 -0.00001 0.00020 -0.00001 0.00019 0.02336 D413 0.06028 -0.00005 0.00068 -0.00014 0.00054 0.06082 D414 -3.11111 -0.00000 0.00045 -0.00013 0.00033 -3.11079 D415 1.89369 0.00000 -0.00154 -0.00018 -0.00172 1.89197 D416 -2.31765 0.00000 -0.00130 -0.00023 -0.00153 -2.31917 D417 -0.27449 0.00001 -0.00140 -0.00014 -0.00154 -0.27603 D418 -1.25692 -0.00001 -0.00185 -0.00003 -0.00188 -1.25880 D419 0.81494 -0.00001 -0.00161 -0.00008 -0.00169 0.81324 D420 2.85809 -0.00000 -0.00171 0.00001 -0.00170 2.85639 D421 1.83191 0.00001 -0.00387 -0.00008 -0.00395 1.82796 D422 -2.35236 -0.00000 -0.00481 -0.00008 -0.00489 -2.35725 D423 -0.31851 -0.00000 -0.00479 -0.00013 -0.00492 -0.32343 D424 -0.28573 0.00001 -0.00413 -0.00010 -0.00422 -0.28996 D425 1.81318 -0.00001 -0.00507 -0.00010 -0.00517 1.80802 D426 -2.43616 -0.00001 -0.00505 -0.00015 -0.00519 -2.44135 D427 -2.30406 0.00000 -0.00413 -0.00013 -0.00425 -2.30831 D428 -0.20514 -0.00001 -0.00507 -0.00013 -0.00520 -0.21034 D429 1.82870 -0.00001 -0.00505 -0.00017 -0.00522 1.82348 D430 -3.06201 -0.00002 0.00546 0.00002 0.00547 -3.05654 D431 0.08435 0.00002 0.00607 0.00030 0.00637 0.09072 D432 1.09322 -0.00002 0.00646 0.00000 0.00647 1.09969 D433 -2.04360 0.00003 0.00708 0.00028 0.00736 -2.03624 D434 -0.88257 -0.00001 0.00626 0.00001 0.00627 -0.87630 D435 2.26379 0.00003 0.00687 0.00029 0.00716 2.27095 D436 -3.06796 -0.00002 0.00139 0.00219 0.00358 -3.06438 D437 -0.98499 0.00001 0.00180 0.00225 0.00406 -0.98093 D438 1.09359 -0.00001 0.00170 0.00223 0.00393 1.09752 D439 0.06444 0.00001 0.00158 0.00253 0.00411 0.06856 D440 2.14741 0.00005 0.00199 0.00260 0.00459 2.15200 D441 -2.05719 0.00003 0.00189 0.00257 0.00446 -2.05273 D442 -2.55322 0.00000 -0.00063 -0.00008 -0.00072 -2.55393 D443 -0.42416 0.00000 -0.00071 -0.00016 -0.00086 -0.42502 D444 1.67905 0.00000 -0.00078 -0.00014 -0.00092 1.67813 D445 0.58413 0.00000 -0.00110 -0.00005 -0.00115 0.58298 D446 2.71319 -0.00000 -0.00118 -0.00012 -0.00130 2.71189 D447 -1.46678 0.00000 -0.00125 -0.00010 -0.00135 -1.46814 D448 -1.43102 -0.00002 -0.00786 -0.00040 -0.00826 -1.43928 D449 0.66680 0.00001 -0.00763 -0.00009 -0.00772 0.65908 D450 2.77812 -0.00004 -0.00765 -0.00042 -0.00807 2.77005 D451 1.68571 -0.00001 -0.00733 -0.00019 -0.00751 1.67820 D452 -2.49965 0.00002 -0.00710 0.00012 -0.00698 -2.50663 D453 -0.38833 -0.00002 -0.00712 -0.00020 -0.00733 -0.39566 Item Value Threshold Converged? Maximum Force 0.000445 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.019833 0.010000 NO RMS Displacement 0.002908 0.006667 YES Predicted change in Energy=-3.493193D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 23:54:08 2025, MaxMem= 4026531840 cpu: 8.1 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.704681 -1.585564 2.784399 2 1 0 16.337035 -2.140004 2.180048 3 6 0 14.914638 -0.575358 2.099274 4 1 0 14.408562 0.028487 2.854522 5 6 0 15.787449 0.288506 1.158267 6 1 0 16.113623 -0.361516 0.337793 7 1 0 15.149818 1.061108 0.711395 8 6 0 17.083661 0.874716 1.718159 9 1 0 17.570240 0.146433 2.369619 10 1 0 17.761146 1.080211 0.888826 11 16 0 17.028605 2.417290 2.726217 12 6 0 16.161992 3.541044 1.578087 13 1 0 15.113938 3.248266 1.473204 14 1 0 16.219385 4.541078 2.013458 15 1 0 16.653515 3.550919 0.601529 16 6 0 13.808189 -1.179625 1.196919 17 8 0 12.696501 -0.659742 1.092815 18 7 0 21.537143 10.753555 -0.005962 19 1 0 21.324270 10.679120 -0.996237 20 6 0 21.235901 9.543321 0.758004 21 1 0 20.250051 9.618687 1.228096 22 6 0 21.280773 8.321476 -0.183795 23 1 0 22.283681 8.227678 -0.613436 24 1 0 21.074435 7.409871 0.384800 25 16 0 20.098502 8.388943 -1.581596 26 6 0 22.223840 9.289885 1.909331 27 8 0 21.823380 8.713160 2.924370 28 7 0 21.302179 9.354047 6.146677 29 1 0 20.329945 9.311881 5.868220 30 6 0 21.777040 8.319299 7.048520 31 1 0 22.028179 8.758077 8.020721 32 6 0 20.718121 7.215146 7.219663 33 1 0 20.539242 6.713385 6.263918 34 1 0 21.099260 6.478163 7.931411 35 16 0 19.106858 7.895449 7.797466 36 6 0 23.088341 7.674803 6.561873 37 8 0 23.939602 7.295069 7.374739 38 7 0 23.208936 7.502823 5.222844 39 1 0 22.573536 7.980865 4.580225 40 6 0 24.433954 6.948113 4.655660 41 1 0 24.806343 6.214587 5.377309 42 6 0 24.197034 6.278995 3.287371 43 1 0 23.881406 7.041683 2.573635 44 1 0 25.169176 5.916502 2.926752 45 6 0 23.191997 5.170490 3.282597 46 7 0 23.503300 3.845157 3.556068 47 1 0 24.415137 3.477836 3.783361 48 6 0 22.366575 3.105969 3.440965 49 1 0 22.318337 2.038095 3.591579 50 7 0 21.347108 3.879114 3.116907 51 6 0 21.845170 5.161491 3.016182 52 1 0 21.205614 5.995187 2.771477 53 6 0 25.455320 8.103539 4.554719 54 8 0 25.650571 8.746693 3.519737 55 26 0 19.431931 3.236664 2.863246 56 6 0 20.381747 0.020250 3.593028 57 6 0 20.000405 2.634192 -0.448813 58 6 0 18.509044 6.464014 2.122418 59 6 0 18.881299 3.825473 6.168233 60 7 0 20.073812 1.646712 1.785402 61 6 0 20.314956 0.378843 2.245188 62 6 0 20.506830 -0.559264 1.136247 63 6 0 20.448420 0.192612 -0.005454 64 6 0 20.181355 1.565646 0.416673 65 6 0 20.566058 -0.294573 -1.421303 66 6 0 20.588053 -2.055990 1.276343 67 6 0 19.209705 -2.705650 1.544999 68 6 0 18.235206 -2.760952 0.341990 69 8 0 18.691819 -2.826561 -0.817081 70 8 0 16.993092 -2.785950 0.668418 71 7 0 19.286135 4.353254 1.159155 72 6 0 19.595110 3.930048 -0.107501 73 6 0 19.411967 4.997370 -1.065129 74 6 0 18.974699 6.092507 -0.346356 75 6 0 18.909017 5.666091 1.046791 76 6 0 19.664354 4.876743 -2.541458 77 6 0 18.615408 7.458174 -0.840241 78 6 0 17.514888 7.491728 -1.910227 79 7 0 18.759566 4.826025 3.939102 80 6 0 18.445722 6.075321 3.460666 81 6 0 18.071939 6.959564 4.545692 82 6 0 18.158011 6.211240 5.700014 83 6 0 18.604934 4.882425 5.294566 84 6 0 17.719841 8.410016 4.371882 85 6 0 17.895128 6.609465 7.120266 86 6 0 16.486539 7.160635 7.387507 87 7 0 19.602754 2.139880 4.546167 88 6 0 19.359086 2.567978 5.823586 89 6 0 19.688671 1.524943 6.788485 90 6 0 20.145218 0.452344 6.072938 91 6 0 20.065057 0.854138 4.663476 92 6 0 19.526942 1.659925 8.273654 93 6 0 20.643043 -0.871336 6.580973 94 6 0 19.703632 -2.079574 6.334345 95 6 0 20.160882 -3.046803 5.179626 96 8 0 19.351544 -3.965639 4.920582 97 8 0 21.282891 -2.804906 4.645009 98 1 0 20.083256 2.519444 8.674659 99 1 0 18.474102 1.800357 8.556220 100 1 0 19.884661 0.764255 8.790107 101 1 0 18.453276 8.916537 3.730048 102 1 0 16.735674 8.545738 3.900213 103 1 0 17.702822 8.937326 5.329673 104 1 0 20.521384 4.225080 -2.745208 105 1 0 18.803875 4.443965 -3.072338 106 1 0 19.880669 5.850440 -2.990650 107 1 0 20.110084 -1.288588 -1.499493 108 1 0 20.046628 0.368026 -2.123945 109 1 0 21.615594 -0.355465 -1.748458 110 1 0 19.632934 -2.687555 7.246875 111 1 0 18.680363 -1.750518 6.119282 112 1 0 16.281664 8.063131 6.805258 113 1 0 15.748708 6.401268 7.106461 114 1 0 16.351406 7.396955 8.449940 115 1 0 17.804964 6.940229 -2.808727 116 1 0 16.612492 7.020792 -1.505629 117 1 0 17.271066 8.521632 -2.198027 118 1 0 19.377259 -3.732807 1.894983 119 1 0 18.722151 -2.207990 2.388329 120 1 0 21.584265 -1.134087 6.080092 121 1 0 20.857171 -0.766077 7.653060 122 1 0 20.998566 -2.488389 0.357958 123 1 0 21.243853 -2.328093 2.112320 124 1 0 18.724325 3.996485 7.227939 125 1 0 18.222366 7.488700 1.908877 126 1 0 20.153591 2.433141 -1.503666 127 1 0 20.700943 -0.993962 3.835332 128 1 0 18.029683 5.739243 7.764799 129 1 0 18.286073 8.078556 -0.003577 130 6 0 15.285841 -2.119355 3.973832 131 8 0 14.379532 -1.630304 4.651771 132 6 0 16.025729 -3.382953 4.392209 133 1 0 15.563154 -3.765683 5.305316 134 1 0 15.948605 -4.139643 3.601507 135 1 0 17.099508 -3.236796 4.571110 136 7 0 14.186586 -2.280823 0.490197 137 1 0 15.171251 -2.576499 0.414423 138 1 0 13.532053 -2.598009 -0.211406 139 6 0 21.374491 11.996232 0.560556 140 8 0 21.253483 12.162364 1.766854 141 6 0 21.361902 13.158150 -0.424030 142 1 0 21.818401 14.029062 0.051599 143 1 0 21.887322 12.931272 -1.357370 144 1 0 20.323193 13.412990 -0.666754 145 7 0 23.510718 9.619429 1.679748 146 1 0 24.240649 9.389934 2.359227 147 1 0 23.747818 10.151688 0.855659 148 6 0 22.010219 10.511895 5.972650 149 8 0 23.144028 10.646240 6.428805 150 6 0 21.311935 11.586539 5.158899 151 1 0 21.436156 11.402505 4.086540 152 1 0 20.236823 11.626344 5.367701 153 1 0 21.764100 12.551754 5.396694 154 7 0 26.100356 8.361084 5.723005 155 1 0 25.663511 8.000808 6.572881 156 1 0 26.553169 9.265291 5.784513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336196 0.0149280 0.0133651 Leave Link 202 at Tue Apr 1 23:54:08 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.0928348578 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 23:54:08 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75155 LenP2D= 218463. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1311 1317 1319 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Tue Apr 1 23:54:12 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 23:54:12 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000301 0.001153 -0.001123 Rot= 1.000000 -0.000019 0.000009 0.000013 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 23:54:14 2025, MaxMem= 4026531840 cpu: 28.5 elap: 1.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88552535140 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88552535140 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-05 BMatP= 4.47D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.804 Goal= None Shift= 0.000 RMSDP=9.08D-06 MaxDP=1.00D-03 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.08D-06 CP: 1.00D+00 E= -5072.88560799150 Delta-E= -0.000082640101 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88560799150 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-07 BMatP= 4.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.106D+01 Coeff: -0.620D-01 0.106D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.96D-04 DE=-8.26D-05 OVMax= 5.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.07D+00 E= -5072.88560750265 Delta-E= 0.000000488850 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -5072.88560799150 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 7.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.697D+00 0.354D+00 Coeff: -0.513D-01 0.697D+00 0.354D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.76D-04 DE= 4.89D-07 OVMax= 6.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.81D-07 CP: 1.00D+00 1.08D+00 3.52D-01 E= -5072.88560899228 Delta-E= -0.000001489632 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88560899228 IErMin= 4 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 7.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.337D+00 0.267D+00 0.423D+00 Coeff: -0.266D-01 0.337D+00 0.267D+00 0.423D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=1.04D-04 DE=-1.49D-06 OVMax= 2.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 1.00D+00 1.09D+00 4.68D-01 4.91D-01 E= -5072.88560914832 Delta-E= -0.000000156037 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88560914832 IErMin= 5 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.150D+00 0.166D+00 0.395D+00 0.302D+00 Coeff: -0.125D-01 0.150D+00 0.166D+00 0.395D+00 0.302D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=6.73D-05 DE=-1.56D-07 OVMax= 1.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.09D+00 4.75D-01 5.60D-01 4.77D-01 E= -5072.88560924860 Delta-E= -0.000000100285 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88560924860 IErMin= 6 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.544D-01 0.832D-01 0.245D+00 0.259D+00 0.363D+00 Coeff: -0.490D-02 0.544D-01 0.832D-01 0.245D+00 0.259D+00 0.363D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.34D-05 DE=-1.00D-07 OVMax= 7.44D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.56D-08 CP: 1.00D+00 1.09D+00 4.62D-01 6.40D-01 4.83D-01 CP: 4.87D-01 E= -5072.88560926565 Delta-E= -0.000000017051 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88560926565 IErMin= 7 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-03 0.297D-02 0.229D-01 0.940D-01 0.131D+00 0.296D+00 Coeff-Com: 0.453D+00 Coeff: -0.620D-03 0.297D-02 0.229D-01 0.940D-01 0.131D+00 0.296D+00 Coeff: 0.453D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.96D-08 MaxDP=8.44D-06 DE=-1.71D-08 OVMax= 3.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.34D-08 CP: 1.00D+00 1.09D+00 4.76D-01 6.31D-01 5.32D-01 CP: 6.02D-01 6.11D-01 E= -5072.88560926972 Delta-E= -0.000000004071 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88560926972 IErMin= 8 ErrMin= 6.71D-07 ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 3.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-03-0.994D-02-0.279D-02 0.106D-01 0.311D-01 0.117D+00 Coeff-Com: 0.289D+00 0.564D+00 Coeff: 0.615D-03-0.994D-02-0.279D-02 0.106D-01 0.311D-01 0.117D+00 Coeff: 0.289D+00 0.564D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=7.40D-06 DE=-4.07D-09 OVMax= 1.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.09D+00 4.75D-01 6.39D-01 5.41D-01 CP: 6.40D-01 7.76D-01 1.06D+00 E= -5072.88560926968 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -5072.88560926972 IErMin= 9 ErrMin= 3.20D-07 ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-11 BMatP= 4.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-03-0.518D-02-0.545D-02-0.120D-01-0.946D-02 0.169D-02 Coeff-Com: 0.504D-01 0.262D+00 0.717D+00 Coeff: 0.393D-03-0.518D-02-0.545D-02-0.120D-01-0.946D-02 0.169D-02 Coeff: 0.504D-01 0.262D+00 0.717D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=7.26D-06 DE= 4.37D-11 OVMax= 1.24D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.09D+00 4.75D-01 6.42D-01 5.51D-01 CP: 6.71D-01 8.73D-01 1.42D+00 1.25D+00 E= -5072.88560927005 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88560927005 IErMin=10 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 7.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-04 0.175D-02-0.252D-02-0.151D-01-0.247D-01-0.646D-01 Coeff-Com: -0.125D+00-0.117D+00 0.551D+00 0.795D+00 Coeff: -0.428D-04 0.175D-02-0.252D-02-0.151D-01-0.247D-01-0.646D-01 Coeff: -0.125D+00-0.117D+00 0.551D+00 0.795D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=9.01D-06 DE=-3.71D-10 OVMax= 1.60D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.89D-09 CP: 1.00D+00 1.09D+00 4.76D-01 6.46D-01 5.60D-01 CP: 7.09D-01 9.82D-01 1.82D+00 1.94D+00 8.50D-01 E= -5072.88560927056 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88560927056 IErMin=11 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 4.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03 0.489D-02 0.722D-03-0.818D-02-0.193D-01-0.666D-01 Coeff-Com: -0.155D+00-0.274D+00 0.138D+00 0.802D+00 0.577D+00 Coeff: -0.274D-03 0.489D-02 0.722D-03-0.818D-02-0.193D-01-0.666D-01 Coeff: -0.155D+00-0.274D+00 0.138D+00 0.802D+00 0.577D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=7.37D-06 DE=-5.06D-10 OVMax= 1.28D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.70D-09 CP: 1.00D+00 1.09D+00 4.77D-01 6.49D-01 5.68D-01 CP: 7.33D-01 1.07D+00 2.16D+00 2.39D+00 1.55D+00 CP: 6.67D-01 E= -5072.88560927127 Delta-E= -0.000000000717 Rises=F Damp=F DIIS: error= 7.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88560927127 IErMin=12 ErrMin= 7.44D-08 ErrMax= 7.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-12 BMatP= 4.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.303D-02 0.141D-02-0.825D-03-0.572D-02-0.268D-01 Coeff-Com: -0.703D-01-0.164D+00-0.996D-01 0.307D+00 0.433D+00 0.623D+00 Coeff: -0.190D-03 0.303D-02 0.141D-02-0.825D-03-0.572D-02-0.268D-01 Coeff: -0.703D-01-0.164D+00-0.996D-01 0.307D+00 0.433D+00 0.623D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.78D-06 DE=-7.17D-10 OVMax= 6.62D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.60D-09 CP: 1.00D+00 1.09D+00 4.77D-01 6.50D-01 5.72D-01 CP: 7.45D-01 1.12D+00 2.32D+00 2.66D+00 1.72D+00 CP: 1.00D+00 8.34D-01 E= -5072.88560926987 Delta-E= 0.000000001401 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -5072.88560927127 IErMin=13 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 9.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-04 0.681D-03 0.698D-03 0.152D-02 0.102D-02-0.265D-03 Coeff-Com: -0.627D-02-0.359D-01-0.973D-01-0.456D-02 0.134D+00 0.399D+00 Coeff-Com: 0.608D+00 Coeff: -0.521D-04 0.681D-03 0.698D-03 0.152D-02 0.102D-02-0.265D-03 Coeff: -0.627D-02-0.359D-01-0.973D-01-0.456D-02 0.134D+00 0.399D+00 Coeff: 0.608D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.89D-09 MaxDP=1.22D-06 DE= 1.40D-09 OVMax= 2.20D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.29D-09 CP: 1.00D+00 1.09D+00 4.77D-01 6.50D-01 5.73D-01 CP: 7.50D-01 1.13D+00 2.38D+00 2.74D+00 1.81D+00 CP: 1.05D+00 1.02D+00 8.39D-01 E= -5072.88560927051 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -5072.88560927127 IErMin=14 ErrMin= 2.40D-08 ErrMax= 2.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-05-0.217D-03 0.129D-03 0.109D-02 0.188D-02 0.540D-02 Coeff-Com: 0.111D-01 0.122D-01-0.402D-01-0.693D-01-0.664D-02 0.121D+00 Coeff-Com: 0.393D+00 0.571D+00 Coeff: 0.682D-05-0.217D-03 0.129D-03 0.109D-02 0.188D-02 0.540D-02 Coeff: 0.111D-01 0.122D-01-0.402D-01-0.693D-01-0.664D-02 0.121D+00 Coeff: 0.393D+00 0.571D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.27D-09 MaxDP=3.54D-07 DE=-6.37D-10 OVMax= 6.88D-07 SCF Done: E(RB3LYP) = -5072.88560927 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0158 KE= 4.994057949859D+03 PE=-4.949958078181D+04 EE= 2.067454438782D+04 Leave Link 502 at Tue Apr 1 23:59:33 2025, MaxMem= 4026531840 cpu: 5739.0 elap: 319.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 23:59:33 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75155 LenP2D= 218463. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 23:59:34 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 23:59:34 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Apr 2 00:00:53 2025, MaxMem= 4026531840 cpu: 1418.7 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89858574D+01 9.74857654D-01-1.32061666D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000227630 -0.000066579 0.000209746 2 1 0.000057170 -0.000041745 -0.000222886 3 6 0.000099380 -0.000137752 0.000068881 4 1 -0.000018594 0.000010996 -0.000009281 5 6 -0.000044086 0.000060878 -0.000043183 6 1 0.000009392 -0.000030041 0.000024159 7 1 0.000005036 -0.000002517 0.000027021 8 6 -0.000005850 0.000013840 -0.000001181 9 1 -0.000018730 0.000000816 -0.000001888 10 1 -0.000022297 -0.000001661 0.000001152 11 16 0.000101549 -0.000011503 0.000065729 12 6 0.000009057 0.000017330 0.000002412 13 1 -0.000000590 0.000001759 -0.000009472 14 1 0.000007106 -0.000002286 0.000002292 15 1 -0.000000598 -0.000002941 -0.000003259 16 6 -0.000133065 0.000215909 0.000107715 17 8 0.000102222 -0.000100623 -0.000012109 18 7 0.000081546 0.000001978 0.000020592 19 1 -0.000043372 -0.000015115 -0.000022109 20 6 -0.000010978 0.000046426 0.000039414 21 1 -0.000012749 -0.000006750 -0.000013514 22 6 0.000008114 -0.000081322 0.000003839 23 1 -0.000000853 0.000010119 -0.000001502 24 1 0.000000864 0.000012279 -0.000000373 25 16 0.000037651 0.000025928 -0.000022938 26 6 0.000041676 0.000020867 -0.000082085 27 8 -0.000037934 0.000012743 -0.000008636 28 7 0.000091728 0.000088171 0.000031654 29 1 -0.000021923 -0.000004786 -0.000005208 30 6 -0.000016739 0.000000917 -0.000032311 31 1 -0.000013812 -0.000003351 0.000015911 32 6 -0.000007063 -0.000020101 -0.000016703 33 1 -0.000002002 0.000002617 0.000003330 34 1 -0.000004338 -0.000004076 0.000005052 35 16 -0.000014922 0.000010929 0.000023451 36 6 0.000021695 -0.000072600 0.000052660 37 8 -0.000012518 0.000052162 -0.000009474 38 7 -0.000025430 -0.000061375 -0.000010461 39 1 0.000018947 0.000025707 -0.000007695 40 6 0.000000897 0.000033294 0.000008218 41 1 -0.000000023 -0.000007225 -0.000001116 42 6 0.000006245 0.000003943 -0.000023676 43 1 -0.000004813 -0.000007845 0.000014187 44 1 -0.000000040 -0.000001246 0.000002493 45 6 0.000021375 -0.000020498 -0.000027794 46 7 0.000002455 0.000022215 0.000032903 47 1 -0.000002500 -0.000002968 0.000001297 48 6 -0.000019332 -0.000021022 -0.000020648 49 1 0.000002304 -0.000000388 0.000003196 50 7 -0.000023559 0.000077328 0.000067652 51 6 0.000005210 -0.000020690 -0.000030462 52 1 0.000003153 0.000000018 0.000014323 53 6 0.000017326 -0.000007758 0.000076264 54 8 0.000026970 0.000002378 -0.000018485 55 26 -0.000013240 -0.000007198 -0.000029491 56 6 0.000005317 -0.000027790 -0.000040109 57 6 0.000002966 -0.000002124 -0.000023828 58 6 0.000016726 -0.000015892 -0.000101639 59 6 0.000014646 -0.000067673 -0.000025810 60 7 0.000024345 0.000016460 -0.000086017 61 6 -0.000028585 -0.000006035 0.000073637 62 6 0.000049573 -0.000014238 -0.000065784 63 6 -0.000026252 -0.000049882 0.000015015 64 6 0.000021125 0.000020991 0.000034972 65 6 -0.000050226 -0.000005561 0.000006014 66 6 0.000024360 0.000027176 0.000016887 67 6 -0.000047156 -0.000049995 -0.000000524 68 6 0.000014033 0.000051241 0.000012737 69 8 0.000004899 -0.000054692 0.000006253 70 8 -0.000004168 -0.000016365 -0.000032526 71 7 -0.000028282 -0.000026428 -0.000035490 72 6 0.000012421 -0.000017938 0.000038350 73 6 -0.000030722 0.000042880 -0.000007327 74 6 0.000023800 0.000027465 -0.000010018 75 6 0.000023137 0.000016196 0.000081293 76 6 0.000005291 -0.000015311 -0.000002463 77 6 -0.000042327 -0.000054564 0.000016766 78 6 0.000010117 -0.000001392 -0.000000270 79 7 -0.000022847 -0.000004712 -0.000009107 80 6 -0.000032401 0.000067867 0.000121895 81 6 0.000023758 -0.000020891 -0.000082886 82 6 0.000016640 -0.000032583 0.000049091 83 6 -0.000006442 0.000041333 -0.000010297 84 6 -0.000040400 -0.000019328 0.000041582 85 6 0.000024024 0.000010402 -0.000022127 86 6 -0.000002990 -0.000014716 0.000007343 87 7 -0.000020339 -0.000133106 -0.000039930 88 6 -0.000029804 0.000082770 0.000053907 89 6 0.000023599 -0.000032074 -0.000011685 90 6 0.000013294 -0.000012663 -0.000013354 91 6 -0.000013111 0.000126998 0.000017496 92 6 -0.000005213 0.000007044 -0.000000407 93 6 -0.000002585 0.000013127 0.000009885 94 6 0.000003422 -0.000009690 -0.000015856 95 6 -0.000022612 0.000053080 -0.000003673 96 8 0.000006824 -0.000031774 0.000003754 97 8 0.000004828 -0.000011052 0.000020888 98 1 0.000002095 0.000000436 0.000001585 99 1 0.000000006 0.000001395 -0.000002345 100 1 -0.000001292 -0.000000870 0.000003539 101 1 0.000021951 0.000017204 -0.000006971 102 1 0.000007473 -0.000005244 -0.000023568 103 1 0.000010209 -0.000005673 -0.000013540 104 1 -0.000000217 0.000002661 0.000005063 105 1 0.000001836 0.000001115 -0.000003737 106 1 0.000001662 0.000001125 -0.000002948 107 1 0.000021169 0.000000131 0.000025105 108 1 0.000019360 0.000007473 -0.000016423 109 1 0.000004893 0.000012506 -0.000001581 110 1 0.000015354 -0.000009160 -0.000004559 111 1 -0.000004709 0.000000716 0.000008854 112 1 -0.000002190 0.000008826 -0.000012786 113 1 0.000003552 0.000003454 -0.000006803 114 1 0.000001472 0.000001186 0.000001944 115 1 -0.000003006 0.000003341 0.000000640 116 1 -0.000002901 0.000000588 -0.000001772 117 1 -0.000001434 0.000003421 -0.000000871 118 1 0.000015770 0.000002307 -0.000002756 119 1 0.000004130 -0.000003794 0.000017007 120 1 -0.000001150 -0.000011439 0.000002050 121 1 -0.000004922 0.000004750 -0.000000008 122 1 -0.000015455 0.000003647 -0.000008504 123 1 -0.000011337 -0.000002283 0.000006534 124 1 -0.000006193 0.000003117 0.000002844 125 1 -0.000006730 0.000010584 -0.000000035 126 1 -0.000009280 0.000009995 0.000010640 127 1 0.000000205 0.000001702 0.000002028 128 1 0.000015331 0.000003887 0.000008083 129 1 -0.000001982 0.000004460 -0.000002801 130 6 0.000117544 0.000144396 -0.000207571 131 8 -0.000110098 0.000018919 0.000098508 132 6 -0.000025894 0.000067548 0.000040053 133 1 -0.000001072 0.000016843 0.000003420 134 1 0.000050262 -0.000015575 -0.000027343 135 1 0.000009387 -0.000032282 -0.000012523 136 7 0.000142661 -0.000150887 -0.000041954 137 1 -0.000125791 0.000039684 -0.000000892 138 1 0.000047282 0.000011261 -0.000021923 139 6 0.000004198 0.000008488 0.000029950 140 8 -0.000025370 0.000003882 -0.000018431 141 6 0.000007463 -0.000000714 -0.000021408 142 1 -0.000004452 -0.000003475 0.000005275 143 1 -0.000003513 -0.000002873 0.000003527 144 1 -0.000002394 0.000008481 0.000002513 145 7 -0.000033699 0.000028715 0.000006493 146 1 -0.000002975 -0.000014293 0.000005320 147 1 -0.000009351 -0.000013348 -0.000009784 148 6 -0.000088914 -0.000041173 0.000010052 149 8 0.000066251 -0.000015347 0.000004108 150 6 0.000014602 0.000008690 -0.000061791 151 1 -0.000000464 0.000007704 0.000025424 152 1 -0.000017698 -0.000004835 0.000012005 153 1 -0.000008169 -0.000004117 0.000017690 154 7 -0.000015705 -0.000011726 -0.000043620 155 1 0.000007127 0.000009108 -0.000008195 156 1 0.000002941 0.000001219 0.000002944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227630 RMS 0.000041418 Leave Link 716 at Wed Apr 2 00:00:53 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311769 RMS 0.000040204 Search for a local minimum. Step number 92 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40204D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 DE= -4.79D-06 DEPred=-3.49D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 1.7933D+00 1.2463D-01 Trust test= 1.37D+00 RLast= 4.15D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 -1 ITU= 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00046 0.00089 0.00091 0.00130 0.00148 Eigenvalues --- 0.00175 0.00233 0.00259 0.00268 0.00303 Eigenvalues --- 0.00335 0.00415 0.00421 0.00439 0.00474 Eigenvalues --- 0.00493 0.00548 0.00584 0.00670 0.00689 Eigenvalues --- 0.00703 0.00738 0.00771 0.00785 0.00826 Eigenvalues --- 0.00862 0.00879 0.00932 0.01039 0.01100 Eigenvalues --- 0.01146 0.01208 0.01244 0.01293 0.01327 Eigenvalues --- 0.01359 0.01399 0.01407 0.01419 0.01445 Eigenvalues --- 0.01480 0.01503 0.01531 0.01555 0.01570 Eigenvalues --- 0.01599 0.01626 0.01628 0.01660 0.01677 Eigenvalues --- 0.01735 0.01757 0.01809 0.01893 0.01914 Eigenvalues --- 0.01936 0.01943 0.01971 0.01982 0.01986 Eigenvalues --- 0.02005 0.02024 0.02064 0.02070 0.02080 Eigenvalues --- 0.02119 0.02132 0.02143 0.02166 0.02189 Eigenvalues --- 0.02203 0.02241 0.02265 0.02297 0.02316 Eigenvalues --- 0.02383 0.02406 0.02495 0.02623 0.02636 Eigenvalues --- 0.02850 0.02870 0.02906 0.03011 0.03044 Eigenvalues --- 0.03200 0.03324 0.03387 0.03437 0.03574 Eigenvalues --- 0.03659 0.03727 0.03781 0.03808 0.03885 Eigenvalues --- 0.04116 0.04133 0.04255 0.04374 0.04402 Eigenvalues --- 0.04625 0.04691 0.04748 0.04812 0.04856 Eigenvalues --- 0.04886 0.05000 0.05028 0.05049 0.05080 Eigenvalues --- 0.05181 0.05215 0.05343 0.05352 0.05355 Eigenvalues --- 0.05426 0.05483 0.05600 0.05666 0.05671 Eigenvalues --- 0.05686 0.05706 0.05751 0.05821 0.05866 Eigenvalues --- 0.05978 0.06096 0.06133 0.06250 0.06499 Eigenvalues --- 0.06600 0.06710 0.06832 0.06850 0.06983 Eigenvalues --- 0.07000 0.07018 0.07046 0.07061 0.07072 Eigenvalues --- 0.07076 0.07180 0.07181 0.07196 0.07210 Eigenvalues --- 0.07244 0.07314 0.07447 0.07509 0.07543 Eigenvalues --- 0.07591 0.07741 0.07932 0.08043 0.08333 Eigenvalues --- 0.08668 0.09025 0.09297 0.09321 0.09667 Eigenvalues --- 0.09781 0.09889 0.09940 0.09992 0.10444 Eigenvalues --- 0.10496 0.10923 0.11244 0.11657 0.11698 Eigenvalues --- 0.11847 0.12247 0.12711 0.13036 0.13124 Eigenvalues --- 0.13409 0.13597 0.13672 0.13710 0.13826 Eigenvalues --- 0.14083 0.14318 0.14333 0.14704 0.15290 Eigenvalues --- 0.15331 0.15542 0.15670 0.15780 0.15811 Eigenvalues --- 0.15841 0.15907 0.15928 0.15947 0.15966 Eigenvalues --- 0.15976 0.15980 0.15991 0.15993 0.15994 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16007 0.16013 0.16016 Eigenvalues --- 0.16022 0.16026 0.16029 0.16042 0.16058 Eigenvalues --- 0.16068 0.16118 0.16120 0.16145 0.16180 Eigenvalues --- 0.16236 0.16310 0.16368 0.16482 0.16488 Eigenvalues --- 0.16651 0.16963 0.17248 0.17719 0.17890 Eigenvalues --- 0.18078 0.18442 0.18507 0.18870 0.18951 Eigenvalues --- 0.19154 0.19316 0.19364 0.19729 0.20063 Eigenvalues --- 0.20191 0.20462 0.20711 0.21031 0.21304 Eigenvalues --- 0.21774 0.21997 0.22449 0.22622 0.22825 Eigenvalues --- 0.22905 0.22992 0.23111 0.23167 0.23257 Eigenvalues --- 0.23532 0.23567 0.23609 0.23694 0.23733 Eigenvalues --- 0.23786 0.23968 0.24033 0.24212 0.24282 Eigenvalues --- 0.24372 0.24436 0.24465 0.24651 0.24711 Eigenvalues --- 0.24785 0.24851 0.24873 0.24893 0.24909 Eigenvalues --- 0.24919 0.24962 0.24980 0.24990 0.25001 Eigenvalues --- 0.25006 0.25054 0.25096 0.25253 0.25312 Eigenvalues --- 0.25428 0.25546 0.25947 0.26366 0.26469 Eigenvalues --- 0.26637 0.27220 0.27484 0.27558 0.27797 Eigenvalues --- 0.27896 0.28140 0.28316 0.28460 0.28524 Eigenvalues --- 0.28639 0.28745 0.28784 0.28971 0.29632 Eigenvalues --- 0.29886 0.30174 0.30564 0.30626 0.30854 Eigenvalues --- 0.31364 0.31650 0.31815 0.31869 0.32066 Eigenvalues --- 0.32404 0.32443 0.32486 0.32520 0.32742 Eigenvalues --- 0.32840 0.33378 0.33416 0.33723 0.33797 Eigenvalues --- 0.33867 0.33879 0.33900 0.33913 0.33947 Eigenvalues --- 0.33952 0.33964 0.33977 0.33997 0.34009 Eigenvalues --- 0.34028 0.34066 0.34108 0.34145 0.34161 Eigenvalues --- 0.34168 0.34187 0.34212 0.34225 0.34239 Eigenvalues --- 0.34253 0.34271 0.34288 0.34333 0.34337 Eigenvalues --- 0.34344 0.34354 0.34363 0.34372 0.34380 Eigenvalues --- 0.34407 0.34409 0.34418 0.34426 0.34440 Eigenvalues --- 0.34444 0.34451 0.34455 0.34477 0.34492 Eigenvalues --- 0.34509 0.34531 0.34556 0.34569 0.34593 Eigenvalues --- 0.34604 0.34670 0.34678 0.34710 0.34730 Eigenvalues --- 0.34757 0.34845 0.34913 0.34964 0.35204 Eigenvalues --- 0.35311 0.35368 0.35562 0.35593 0.35652 Eigenvalues --- 0.35703 0.36142 0.36303 0.36373 0.37031 Eigenvalues --- 0.37417 0.37578 0.38131 0.38705 0.39197 Eigenvalues --- 0.39446 0.39598 0.40864 0.41040 0.41715 Eigenvalues --- 0.41958 0.42214 0.43148 0.43849 0.44195 Eigenvalues --- 0.44693 0.45031 0.45199 0.45375 0.45426 Eigenvalues --- 0.45603 0.45930 0.45953 0.46002 0.46061 Eigenvalues --- 0.46109 0.46421 0.47147 0.47798 0.48415 Eigenvalues --- 0.48527 0.48716 0.48906 0.49037 0.49307 Eigenvalues --- 0.49711 0.50636 0.51311 0.51372 0.52112 Eigenvalues --- 0.52344 0.52628 0.52916 0.53203 0.54344 Eigenvalues --- 0.55369 0.58547 0.59861 0.65603 0.72636 Eigenvalues --- 0.74955 0.76076 0.78790 0.82654 0.83903 Eigenvalues --- 0.85739 0.88197 0.89830 0.91085 0.91233 Eigenvalues --- 0.92235 0.92411 0.93187 1.46422 2.60511 Eigenvalues --- 4.55275 5.69527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.10775090D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.79D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1659335292D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.46D-07 Info= 0 Equed=N FErr= 1.66D-10 BErr= 6.69D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.19D-06 Info= 0 Equed=N FErr= 3.46D-11 BErr= 6.25D-17 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02321 -0.60026 -0.47616 -0.33167 0.92971 RFO-DIIS coefs: -0.91218 0.19284 0.31884 -0.14434 0.00000 Iteration 1 RMS(Cart)= 0.00357657 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ITry= 1 IFail=0 DXMaxC= 2.19D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95704 0.00019 0.00009 0.00020 0.00029 1.95734 R2 2.74764 -0.00019 -0.00046 -0.00011 -0.00058 2.74706 R3 2.58769 -0.00018 -0.00035 -0.00007 -0.00042 2.58727 R4 2.06244 0.00001 0.00004 -0.00001 0.00003 2.06246 R5 2.92362 0.00000 0.00014 0.00014 0.00028 2.92390 R6 2.92975 -0.00005 0.00026 -0.00011 0.00014 2.92990 R7 2.07190 0.00000 0.00001 -0.00000 0.00001 2.07191 R8 2.07283 -0.00002 -0.00001 -0.00003 -0.00005 2.07279 R9 2.88905 0.00004 0.00011 0.00003 0.00013 2.88918 R10 2.06279 -0.00001 -0.00000 -0.00003 -0.00004 2.06276 R11 2.06059 -0.00001 0.00005 -0.00005 0.00000 2.06059 R12 3.48384 -0.00000 -0.00030 0.00017 -0.00013 3.48371 R13 3.44948 0.00001 -0.00001 0.00001 0.00000 3.44949 R14 4.80531 -0.00004 -0.00181 -0.00036 -0.00217 4.80313 R15 2.06589 0.00000 0.00001 -0.00001 -0.00000 2.06589 R16 2.06397 -0.00000 -0.00001 -0.00001 -0.00002 2.06395 R17 2.06608 0.00000 0.00002 0.00000 0.00002 2.06611 R18 2.32748 -0.00013 -0.00013 -0.00003 -0.00017 2.32732 R19 2.57397 0.00013 0.00018 0.00008 0.00025 2.57422 R20 1.91926 0.00003 0.00013 0.00003 0.00016 1.91942 R21 2.76382 0.00000 -0.00003 -0.00000 -0.00003 2.76379 R22 2.59907 0.00002 0.00010 0.00008 0.00018 2.59926 R23 2.06886 0.00001 0.00000 0.00002 0.00002 2.06888 R24 2.91649 0.00003 0.00022 0.00002 0.00025 2.91674 R25 2.90662 -0.00010 -0.00018 -0.00002 -0.00021 2.90641 R26 2.06941 -0.00000 -0.00001 -0.00001 -0.00002 2.06939 R27 2.06741 -0.00001 -0.00004 0.00000 -0.00004 2.06738 R28 3.46195 -0.00008 -0.00007 -0.00002 -0.00009 3.46186 R29 3.59322 0.00004 0.00102 -0.00006 0.00097 3.59418 R30 2.33233 -0.00000 0.00004 0.00003 0.00007 2.33239 R31 2.54753 -0.00004 -0.00006 -0.00001 -0.00006 2.54747 R32 1.91279 0.00002 -0.00008 0.00005 -0.00003 1.91276 R33 2.74467 -0.00001 -0.00003 0.00002 -0.00001 2.74466 R34 2.58569 -0.00006 -0.00049 0.00004 -0.00045 2.58525 R35 2.07076 0.00001 0.00001 -0.00000 0.00001 2.07077 R36 2.90905 0.00002 0.00004 -0.00000 0.00004 2.90909 R37 2.91025 0.00004 0.00019 -0.00007 0.00012 2.91036 R38 2.06768 -0.00000 -0.00000 -0.00000 -0.00000 2.06768 R39 2.06577 0.00000 0.00003 0.00000 0.00003 2.06580 R40 3.48081 0.00003 -0.00009 0.00004 -0.00006 3.48075 R41 3.57585 0.00001 -0.00010 -0.00001 -0.00011 3.57574 R42 2.33715 -0.00003 -0.00010 -0.00001 -0.00011 2.33704 R43 2.56134 0.00005 0.00006 0.00006 0.00012 2.56146 R44 1.93198 0.00001 0.00003 0.00003 0.00006 1.93204 R45 2.75801 0.00003 0.00007 -0.00004 0.00004 2.75805 R46 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0.00001 -0.00761 0.00003 -0.00758 0.18608 D370 3.08823 -0.00001 -0.00020 -0.00033 -0.00053 3.08770 D371 -0.01831 0.00001 -0.00015 -0.00005 -0.00020 -0.01851 D372 -0.03298 -0.00002 -0.00037 -0.00022 -0.00059 -0.03357 D373 -3.13952 -0.00000 -0.00032 0.00006 -0.00026 -3.13978 D374 -1.14618 -0.00009 0.00073 0.00029 0.00101 -1.14517 D375 1.00297 -0.00005 0.00103 0.00021 0.00124 1.00422 D376 3.10444 -0.00006 0.00085 0.00028 0.00113 3.10557 D377 1.96998 -0.00007 0.00093 0.00016 0.00109 1.97106 D378 -2.16405 -0.00003 0.00124 0.00008 0.00132 -2.16273 D379 -0.06258 -0.00004 0.00105 0.00015 0.00120 -0.06138 D380 1.15915 0.00005 -0.00004 0.00007 0.00003 1.15918 D381 -3.03925 0.00005 -0.00006 0.00004 -0.00002 -3.03927 D382 -0.95815 0.00005 -0.00002 0.00004 0.00003 -0.95812 D383 -1.06046 -0.00004 -0.00041 0.00019 -0.00022 -1.06068 D384 1.02433 -0.00004 -0.00043 0.00015 -0.00027 1.02405 D385 3.10543 -0.00004 -0.00039 0.00016 -0.00023 3.10520 D386 3.10407 -0.00001 -0.00023 0.00012 -0.00011 3.10397 D387 -1.09433 -0.00002 -0.00024 0.00009 -0.00016 -1.09448 D388 0.98678 -0.00001 -0.00020 0.00009 -0.00011 0.98667 D389 0.06217 -0.00000 0.00100 0.00013 0.00112 0.06329 D390 -3.06523 0.00001 0.00144 0.00015 0.00159 -3.06364 D391 3.13691 -0.00001 -0.00070 0.00002 -0.00068 3.13623 D392 0.00950 -0.00001 -0.00025 0.00005 -0.00021 0.00930 D393 -0.11819 -0.00000 -0.00194 -0.00019 -0.00214 -0.12032 D394 3.05368 -0.00002 -0.00166 -0.00020 -0.00186 3.05182 D395 3.09130 0.00001 -0.00023 -0.00008 -0.00031 3.09100 D396 -0.02001 0.00000 0.00005 -0.00009 -0.00003 -0.02004 D397 -3.12258 0.00002 0.00081 0.00004 0.00085 -3.12174 D398 0.02519 0.00001 0.00049 -0.00000 0.00049 0.02568 D399 0.00500 0.00001 0.00037 0.00001 0.00038 0.00538 D400 -3.13042 0.00000 0.00005 -0.00003 0.00002 -3.13039 D401 -0.01628 -0.00000 -0.00031 -0.00006 -0.00037 -0.01666 D402 3.11757 -0.00001 -0.00041 -0.00038 -0.00079 3.11678 D403 3.11879 0.00000 0.00003 -0.00002 0.00001 3.11879 D404 -0.03054 -0.00001 -0.00008 -0.00034 -0.00041 -0.03095 D405 -0.99329 0.00000 -0.00085 -0.00005 -0.00091 -0.99420 D406 1.10084 0.00000 -0.00089 -0.00006 -0.00095 1.09988 D407 -3.09452 0.00000 -0.00089 -0.00007 -0.00097 -3.09548 D408 2.15588 -0.00000 -0.00125 -0.00010 -0.00135 2.15453 D409 -2.03319 -0.00000 -0.00129 -0.00011 -0.00139 -2.03458 D410 0.05465 -0.00001 -0.00128 -0.00012 -0.00141 0.05324 D411 -3.08822 -0.00001 0.00045 0.00009 0.00054 -3.08768 D412 0.02336 0.00000 0.00017 0.00010 0.00027 0.02363 D413 0.06082 -0.00000 0.00056 0.00040 0.00095 0.06177 D414 -3.11079 0.00001 0.00028 0.00040 0.00068 -3.11011 D415 1.89197 0.00001 -0.00154 0.00026 -0.00128 1.89069 D416 -2.31917 0.00001 -0.00138 0.00029 -0.00109 -2.32027 D417 -0.27603 0.00000 -0.00136 0.00026 -0.00110 -0.27713 D418 -1.25880 -0.00000 -0.00167 -0.00011 -0.00178 -1.26058 D419 0.81324 -0.00000 -0.00151 -0.00009 -0.00160 0.81165 D420 2.85639 -0.00001 -0.00149 -0.00012 -0.00161 2.85478 D421 1.82796 0.00001 -0.00357 -0.00029 -0.00387 1.82410 D422 -2.35725 -0.00001 -0.00447 -0.00039 -0.00487 -2.36212 D423 -0.32343 0.00000 -0.00437 -0.00041 -0.00478 -0.32821 D424 -0.28996 0.00000 -0.00383 -0.00032 -0.00415 -0.29410 D425 1.80802 -0.00001 -0.00472 -0.00042 -0.00515 1.80287 D426 -2.44135 -0.00001 -0.00463 -0.00043 -0.00506 -2.44641 D427 -2.30831 0.00001 -0.00383 -0.00029 -0.00412 -2.31244 D428 -0.21034 -0.00001 -0.00473 -0.00040 -0.00513 -0.21546 D429 1.82348 0.00000 -0.00463 -0.00041 -0.00504 1.81844 D430 -3.05654 -0.00002 0.00482 -0.00040 0.00442 -3.05212 D431 0.09072 0.00001 0.00562 -0.00018 0.00544 0.09616 D432 1.09969 -0.00001 0.00570 -0.00027 0.00543 1.10512 D433 -2.03624 0.00002 0.00651 -0.00006 0.00645 -2.02978 D434 -0.87630 -0.00002 0.00547 -0.00028 0.00519 -0.87111 D435 2.27095 0.00002 0.00628 -0.00006 0.00621 2.27717 D436 -3.06438 -0.00001 0.00400 0.00212 0.00611 -3.05827 D437 -0.98093 0.00001 0.00438 0.00247 0.00685 -0.97409 D438 1.09752 -0.00001 0.00420 0.00241 0.00662 1.10414 D439 0.06856 0.00001 0.00445 0.00157 0.00602 0.07458 D440 2.15200 0.00003 0.00483 0.00192 0.00675 2.15875 D441 -2.05273 0.00000 0.00466 0.00186 0.00652 -2.04620 D442 -2.55393 -0.00001 -0.00267 0.00025 -0.00242 -2.55636 D443 -0.42502 -0.00000 -0.00286 0.00033 -0.00253 -0.42755 D444 1.67813 0.00000 -0.00302 0.00038 -0.00263 1.67550 D445 0.58298 0.00000 -0.00301 0.00007 -0.00294 0.58005 D446 2.71189 0.00001 -0.00319 0.00014 -0.00304 2.70885 D447 -1.46814 0.00001 -0.00335 0.00020 -0.00315 -1.47128 D448 -1.43928 -0.00001 -0.01016 0.00122 -0.00894 -1.44822 D449 0.65908 -0.00000 -0.00937 0.00098 -0.00839 0.65069 D450 2.77005 -0.00002 -0.00989 0.00111 -0.00878 2.76127 D451 1.67820 -0.00000 -0.00925 0.00065 -0.00860 1.66959 D452 -2.50663 0.00000 -0.00846 0.00041 -0.00805 -2.51468 D453 -0.39566 -0.00001 -0.00898 0.00054 -0.00844 -0.40410 Item Value Threshold Converged? Maximum Force 0.000312 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.021904 0.010000 NO RMS Displacement 0.003577 0.006667 YES Predicted change in Energy=-2.880146D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 2 00:00:54 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.702349 -1.584391 2.779687 2 1 0 16.334283 -2.139297 2.175059 3 6 0 14.912873 -0.573771 2.095165 4 1 0 14.406601 0.029545 2.850725 5 6 0 15.785436 0.291029 1.154546 6 1 0 16.110680 -0.358105 0.332994 7 1 0 15.147866 1.064572 0.709275 8 6 0 17.082638 0.875781 1.713862 9 1 0 17.570091 0.145612 2.362518 10 1 0 17.758664 1.083305 0.883842 11 16 0 17.029417 2.415657 2.726008 12 6 0 16.161718 3.542466 1.581698 13 1 0 15.113325 3.250575 1.477721 14 1 0 16.220411 4.541480 2.019205 15 1 0 16.651763 3.554209 0.604405 16 6 0 13.806610 -1.177817 1.192303 17 8 0 12.694373 -0.659155 1.089019 18 7 0 21.532975 10.753987 -0.004781 19 1 0 21.318744 10.678528 -0.994775 20 6 0 21.232700 9.544020 0.759961 21 1 0 20.246404 9.618382 1.229302 22 6 0 21.279693 8.321360 -0.180890 23 1 0 22.283406 8.227638 -0.608637 24 1 0 21.072571 7.410208 0.388108 25 16 0 20.100034 8.387662 -1.580891 26 6 0 22.220393 9.292220 1.911710 27 8 0 21.820130 8.715815 2.927052 28 7 0 21.304290 9.354992 6.149872 29 1 0 20.332576 9.313415 5.869571 30 6 0 21.777991 8.318256 7.050034 31 1 0 22.029126 8.755177 8.023080 32 6 0 20.717923 7.214827 7.218913 33 1 0 20.539294 6.714544 6.262350 34 1 0 21.097899 6.476422 7.929832 35 16 0 19.106844 7.895583 7.796602 36 6 0 23.088921 7.673318 6.562775 37 8 0 23.940527 7.293432 7.375118 38 7 0 23.208795 7.501728 5.223565 39 1 0 22.573437 7.980609 4.581479 40 6 0 24.433660 6.947596 4.655437 41 1 0 24.806700 6.213830 5.376520 42 6 0 24.195575 6.279006 3.287089 43 1 0 23.878309 7.041875 2.574264 44 1 0 25.167461 5.917435 2.924878 45 6 0 23.191102 5.169983 3.283103 46 7 0 23.502568 3.845089 3.558384 47 1 0 24.414419 3.478115 3.786185 48 6 0 22.366100 3.105452 3.443213 49 1 0 22.318096 2.037722 3.594966 50 7 0 21.346572 3.877988 3.117950 51 6 0 21.844405 5.160358 3.016061 52 1 0 21.204727 5.993714 2.770564 53 6 0 25.454754 8.103226 4.553967 54 8 0 25.649699 8.745841 3.518578 55 26 0 19.431491 3.235112 2.863196 56 6 0 20.381722 0.019120 3.593635 57 6 0 20.000796 2.632095 -0.448811 58 6 0 18.509748 6.462663 2.121650 59 6 0 18.880324 3.824586 6.167879 60 7 0 20.073816 1.645108 1.785551 61 6 0 20.314439 0.377250 2.245753 62 6 0 20.505829 -0.561314 1.137004 63 6 0 20.447460 0.190223 -0.004873 64 6 0 20.181209 1.563597 0.416899 65 6 0 20.564587 -0.297194 -1.420664 66 6 0 20.585874 -2.058058 1.277656 67 6 0 19.206653 -2.706690 1.544758 68 6 0 18.234515 -2.762757 0.339897 69 8 0 18.693604 -2.833009 -0.817926 70 8 0 16.991554 -2.783394 0.663458 71 7 0 19.286336 4.351419 1.158832 72 6 0 19.595806 3.928098 -0.107695 73 6 0 19.413126 4.995426 -1.065434 74 6 0 18.975677 6.090646 -0.346918 75 6 0 18.909635 5.664321 1.046322 76 6 0 19.666838 4.874778 -2.541543 77 6 0 18.616035 7.455889 -0.841302 78 6 0 17.517055 7.489027 -1.912790 79 7 0 18.758936 4.824827 3.938616 80 6 0 18.446017 6.074322 3.460028 81 6 0 18.073152 6.959006 4.544830 82 6 0 18.158405 6.210766 5.699332 83 6 0 18.604355 4.881548 5.294049 84 6 0 17.723611 8.409982 4.370486 85 6 0 17.895536 6.609226 7.119517 86 6 0 16.486706 7.159828 7.386741 87 7 0 19.601670 2.138505 4.546237 88 6 0 19.358366 2.567136 5.823612 89 6 0 19.689320 1.524793 6.788798 90 6 0 20.146753 0.452354 6.073560 91 6 0 20.065248 0.853366 4.663938 92 6 0 19.528245 1.660542 8.273973 93 6 0 20.646851 -0.870110 6.582663 94 6 0 19.708385 -2.079787 6.339758 95 6 0 20.161648 -3.045327 5.182077 96 8 0 19.350470 -3.962497 4.922842 97 8 0 21.283362 -2.804546 4.646356 98 1 0 20.084843 2.520197 8.674302 99 1 0 18.475532 1.801288 8.556819 100 1 0 19.885994 0.765104 8.790803 101 1 0 18.462190 8.916535 3.734442 102 1 0 16.743083 8.547142 3.891731 103 1 0 17.700378 8.936243 5.328652 104 1 0 20.523640 4.222553 -2.744392 105 1 0 18.806635 4.442719 -3.073458 106 1 0 19.884384 5.848379 -2.990379 107 1 0 20.110442 -1.292078 -1.498178 108 1 0 20.043449 0.364300 -2.123090 109 1 0 21.613942 -0.356293 -1.748792 110 1 0 19.644417 -2.688799 7.252146 111 1 0 18.683223 -1.752710 6.130873 112 1 0 16.281412 8.062218 6.804447 113 1 0 15.749190 6.400162 7.105702 114 1 0 16.351514 7.396141 8.449169 115 1 0 17.808634 6.938036 -2.811101 116 1 0 16.614335 7.017445 -1.509637 117 1 0 17.273030 8.518886 -2.200565 118 1 0 19.373172 -3.733554 1.896087 119 1 0 18.717930 -2.207829 2.386724 120 1 0 21.587478 -1.132748 6.080644 121 1 0 20.862644 -0.762812 7.654215 122 1 0 20.996904 -2.491079 0.359795 123 1 0 21.240512 -2.330401 2.114445 124 1 0 18.723450 3.995902 7.227555 125 1 0 18.223665 7.487476 1.907809 126 1 0 20.153917 2.430856 -1.503626 127 1 0 20.701193 -0.994930 3.836229 128 1 0 18.030464 5.739165 7.764197 129 1 0 18.285447 8.076374 -0.005218 130 6 0 15.288031 -2.113308 3.972621 131 8 0 14.384735 -1.621250 4.652554 132 6 0 16.028717 -3.375836 4.392711 133 1 0 15.565541 -3.758238 5.305659 134 1 0 15.954169 -4.133432 3.602644 135 1 0 17.102065 -3.228228 4.573013 136 7 0 14.186136 -2.277700 0.483883 137 1 0 15.170684 -2.573436 0.408584 138 1 0 13.532152 -2.594676 -0.218306 139 6 0 21.368490 11.996896 0.560932 140 8 0 21.247352 12.163772 1.767094 141 6 0 21.354777 13.158035 -0.424599 142 1 0 21.807733 14.030578 0.051400 143 1 0 21.883069 12.931719 -1.356454 144 1 0 20.315949 13.409729 -0.670115 145 7 0 23.506956 9.623092 1.682467 146 1 0 24.237470 9.392307 2.360851 147 1 0 23.744214 10.152816 0.856800 148 6 0 22.014524 10.510979 5.974290 149 8 0 23.149296 10.643288 6.428826 150 6 0 21.317444 11.587002 5.161200 151 1 0 21.447125 11.407479 4.088784 152 1 0 20.241325 11.624023 5.365175 153 1 0 21.766420 12.552317 5.404868 154 7 0 26.100002 8.361440 5.721928 155 1 0 25.663286 8.001716 6.572080 156 1 0 26.552557 9.265817 5.782924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336146 0.0149313 0.0133657 Leave Link 202 at Wed Apr 2 00:00:55 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.7 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.4372202836 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Apr 2 00:00:56 2025, MaxMem= 4026531840 cpu: 0.3 elap: 1.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75153 LenP2D= 218468. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1311 1317 1319 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Wed Apr 2 00:00:59 2025, MaxMem= 4026531840 cpu: 61.3 elap: 3.6 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 2 00:00:59 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000009 0.000165 -0.001619 Rot= 1.000000 -0.000008 0.000019 0.000005 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -5072.98300330400 Leave Link 401 at Wed Apr 2 00:01:10 2025, MaxMem= 4026531840 cpu: 187.9 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88548783918 DIIS: error= 1.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88548783918 IErMin= 1 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 6.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.805 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.07D-03 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -5072.88561126211 Delta-E= -0.000123422931 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88561126211 IErMin= 2 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 6.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-01 0.107D+01 Coeff: -0.685D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.23D-04 DE=-1.23D-04 OVMax= 7.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 1.07D+00 E= -5072.88561128128 Delta-E= -0.000000019165 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88561128128 IErMin= 2 ErrMin= 2.10D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.660D+00 0.389D+00 Coeff: -0.490D-01 0.660D+00 0.389D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.44D-04 DE=-1.92D-08 OVMax= 9.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.90D-07 CP: 1.00D+00 1.08D+00 3.11D-01 E= -5072.88561252175 Delta-E= -0.000001240474 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88561252175 IErMin= 2 ErrMin= 2.10D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.286D+00 0.320D+00 0.417D+00 Coeff: -0.226D-01 0.286D+00 0.320D+00 0.417D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.03D-04 DE=-1.24D-06 OVMax= 4.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 1.09D+00 4.97D-01 4.57D-01 E= -5072.88561296148 Delta-E= -0.000000439722 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88561296148 IErMin= 5 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 5.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.133D+00 0.210D+00 0.357D+00 0.311D+00 Coeff: -0.110D-01 0.133D+00 0.210D+00 0.357D+00 0.311D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=7.01D-05 DE=-4.40D-07 OVMax= 1.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.09D+00 5.09D-01 5.18D-01 5.17D-01 E= -5072.88561304936 Delta-E= -0.000000087886 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88561304936 IErMin= 6 ErrMin= 6.99D-06 ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-02 0.486D-01 0.109D+00 0.219D+00 0.287D+00 0.341D+00 Coeff: -0.435D-02 0.486D-01 0.109D+00 0.219D+00 0.287D+00 0.341D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=3.31D-05 DE=-8.79D-08 OVMax= 7.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 4.96D-01 5.90D-01 5.60D-01 CP: 5.05D-01 E= -5072.88561307529 Delta-E= -0.000000025924 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88561307529 IErMin= 7 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03-0.214D-02 0.255D-01 0.712D-01 0.141D+00 0.274D+00 Coeff-Com: 0.491D+00 Coeff: -0.187D-03-0.214D-02 0.255D-01 0.712D-01 0.141D+00 0.274D+00 Coeff: 0.491D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.56D-08 MaxDP=1.26D-05 DE=-2.59D-08 OVMax= 2.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 1.09D+00 5.11D-01 5.85D-01 6.13D-01 CP: 6.26D-01 7.81D-01 E= -5072.88561308261 Delta-E= -0.000000007327 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88561308261 IErMin= 8 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-10 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-03-0.118D-01-0.585D-02 0.172D-02 0.314D-01 0.109D+00 Coeff-Com: 0.313D+00 0.561D+00 Coeff: 0.757D-03-0.118D-01-0.585D-02 0.172D-02 0.314D-01 0.109D+00 Coeff: 0.313D+00 0.561D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=1.09D-05 DE=-7.33D-09 OVMax= 1.94D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.09D+00 5.10D-01 5.94D-01 6.36D-01 CP: 6.88D-01 9.96D-01 1.13D+00 E= -5072.88561308310 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88561308310 IErMin= 9 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 6.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.545D-02-0.993D-02-0.185D-01-0.221D-01-0.162D-01 Coeff-Com: 0.281D-01 0.290D+00 0.754D+00 Coeff: 0.440D-03-0.545D-02-0.993D-02-0.185D-01-0.221D-01-0.162D-01 Coeff: 0.281D-01 0.290D+00 0.754D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=1.20D-05 DE=-4.84D-10 OVMax= 2.09D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.09D+00 5.12D-01 6.00D-01 6.59D-01 CP: 7.44D-01 1.19D+00 1.59D+00 1.12D+00 E= -5072.88561308528 Delta-E= -0.000000002179 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88561308528 IErMin=10 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04 0.275D-02-0.545D-02-0.186D-01-0.418D-01-0.878D-01 Coeff-Com: -0.180D+00-0.951D-01 0.722D+00 0.704D+00 Coeff: -0.792D-04 0.275D-02-0.545D-02-0.186D-01-0.418D-01-0.878D-01 Coeff: -0.180D+00-0.951D-01 0.722D+00 0.704D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=1.40D-05 DE=-2.18D-09 OVMax= 2.52D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.09D+00 5.14D-01 6.05D-01 6.81D-01 CP: 8.10D-01 1.39D+00 2.05D+00 1.85D+00 7.11D-01 E= -5072.88561308508 Delta-E= 0.000000000196 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -5072.88561308528 IErMin=11 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03 0.574D-02 0.317D-03-0.748D-02-0.271D-01-0.752D-01 Coeff-Com: -0.186D+00-0.253D+00 0.267D+00 0.676D+00 0.600D+00 Coeff: -0.318D-03 0.574D-02 0.317D-03-0.748D-02-0.271D-01-0.752D-01 Coeff: -0.186D+00-0.253D+00 0.267D+00 0.676D+00 0.600D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=1.06D-05 DE= 1.96D-10 OVMax= 1.83D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.29D-09 CP: 1.00D+00 1.09D+00 5.15D-01 6.10D-01 6.99D-01 CP: 8.51D-01 1.55D+00 2.43D+00 2.22D+00 1.26D+00 CP: 7.31D-01 E= -5072.88561308461 Delta-E= 0.000000000473 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -5072.88561308528 IErMin=12 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 8.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.311D-02 0.151D-02-0.344D-03-0.761D-02-0.281D-01 Coeff-Com: -0.785D-01-0.145D+00-0.607D-02 0.272D+00 0.397D+00 0.591D+00 Coeff: -0.191D-03 0.311D-02 0.151D-02-0.344D-03-0.761D-02-0.281D-01 Coeff: -0.785D-01-0.145D+00-0.607D-02 0.272D+00 0.397D+00 0.591D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=3.80D-06 DE= 4.73D-10 OVMax= 6.61D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.61D-09 CP: 1.00D+00 1.09D+00 5.15D-01 6.12D-01 7.05D-01 CP: 8.64D-01 1.60D+00 2.56D+00 2.39D+00 1.35D+00 CP: 9.50D-01 8.30D-01 E= -5072.88561308587 Delta-E= -0.000000001259 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88561308587 IErMin=13 ErrMin= 4.97D-08 ErrMax= 4.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-04 0.532D-03 0.860D-03 0.168D-02 0.179D-02 0.104D-02 Coeff-Com: -0.385D-02-0.299D-01-0.725D-01 0.480D-02 0.108D+00 0.391D+00 Coeff-Com: 0.596D+00 Coeff: -0.436D-04 0.532D-03 0.860D-03 0.168D-02 0.179D-02 0.104D-02 Coeff: -0.385D-02-0.299D-01-0.725D-01 0.480D-02 0.108D+00 0.391D+00 Coeff: 0.596D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=1.37D-06 DE=-1.26D-09 OVMax= 2.45D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.78D-09 CP: 1.00D+00 1.09D+00 5.15D-01 6.12D-01 7.06D-01 CP: 8.70D-01 1.61D+00 2.60D+00 2.44D+00 1.41D+00 CP: 1.01D+00 1.01D+00 8.69D-01 E= -5072.88561308477 Delta-E= 0.000000001099 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -5072.88561308587 IErMin=14 ErrMin= 2.15D-08 ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-05-0.281D-03 0.247D-03 0.112D-02 0.270D-02 0.605D-02 Coeff-Com: 0.132D-01 0.933D-02-0.450D-01-0.511D-01-0.846D-02 0.135D+00 Coeff-Com: 0.378D+00 0.559D+00 Coeff: 0.977D-05-0.281D-03 0.247D-03 0.112D-02 0.270D-02 0.605D-02 Coeff: 0.132D-01 0.933D-02-0.450D-01-0.511D-01-0.846D-02 0.135D+00 Coeff: 0.378D+00 0.559D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.61D-09 MaxDP=4.31D-07 DE= 1.10D-09 OVMax= 8.07D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 9.68D-10 CP: 1.00D+00 1.09D+00 5.15D-01 6.12D-01 7.07D-01 CP: 8.71D-01 1.62D+00 2.61D+00 2.45D+00 1.42D+00 CP: 1.04D+00 1.08D+00 1.04D+00 9.80D-01 E= -5072.88561308496 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -5072.88561308587 IErMin=15 ErrMin= 1.82D-08 ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 8.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.269D-03-0.375D-04 0.266D-03 0.118D-02 0.307D-02 Coeff-Com: 0.827D-02 0.116D-01-0.951D-02-0.296D-01-0.279D-01-0.847D-02 Coeff-Com: 0.811D-01 0.315D+00 0.656D+00 Coeff: 0.147D-04-0.269D-03-0.375D-04 0.266D-03 0.118D-02 0.307D-02 Coeff: 0.827D-02 0.116D-01-0.951D-02-0.296D-01-0.279D-01-0.847D-02 Coeff: 0.811D-01 0.315D+00 0.656D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.90D-10 MaxDP=3.35D-07 DE=-1.89D-10 OVMax= 6.17D-07 SCF Done: E(RB3LYP) = -5072.88561308 A.U. after 15 cycles NFock= 15 Conv=0.99D-09 -V/T= 2.0158 KE= 4.994057232643D+03 PE=-4.950026170347D+04 EE= 2.067488163746D+04 Leave Link 502 at Wed Apr 2 00:06:51 2025, MaxMem= 4026531840 cpu: 6133.1 elap: 341.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Apr 2 00:06:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75153 LenP2D= 218468. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Apr 2 00:06:52 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 2 00:06:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Apr 2 00:08:11 2025, MaxMem= 4026531840 cpu: 1414.6 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89893397D+01 9.71576618D-01-1.32013837D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000042672 -0.000042547 0.000127051 2 1 -0.000002424 -0.000018790 -0.000116289 3 6 -0.000025654 -0.000038231 -0.000008928 4 1 0.000000116 -0.000000700 -0.000002295 5 6 0.000002169 0.000027177 -0.000005742 6 1 0.000005871 -0.000019448 0.000020485 7 1 -0.000006990 0.000005507 0.000013508 8 6 -0.000052668 -0.000021405 -0.000002546 9 1 -0.000002629 0.000002731 0.000004023 10 1 0.000007125 0.000004058 0.000000365 11 16 0.000050558 0.000015660 0.000046208 12 6 0.000005190 0.000017699 -0.000000665 13 1 -0.000001812 -0.000003201 -0.000006171 14 1 0.000002793 -0.000000043 0.000001274 15 1 -0.000000754 -0.000003076 0.000003367 16 6 0.000023278 0.000070387 0.000019690 17 8 0.000011016 -0.000029982 -0.000004864 18 7 0.000030021 0.000001861 -0.000000038 19 1 -0.000009476 0.000001085 0.000000253 20 6 -0.000020003 -0.000010204 0.000002077 21 1 0.000002930 0.000002088 0.000003238 22 6 0.000021343 -0.000003980 -0.000003334 23 1 0.000001973 0.000004393 -0.000000139 24 1 0.000001478 -0.000000553 -0.000009172 25 16 -0.000039606 -0.000044986 0.000014150 26 6 0.000003350 0.000027110 -0.000008043 27 8 -0.000001662 -0.000006669 0.000003190 28 7 0.000025747 -0.000013429 -0.000014636 29 1 -0.000024870 0.000009977 0.000023450 30 6 -0.000015841 -0.000010192 -0.000015645 31 1 -0.000007123 -0.000005493 0.000006766 32 6 0.000018630 -0.000010385 -0.000006427 33 1 -0.000006106 0.000007056 0.000000118 34 1 0.000000432 0.000003201 0.000005058 35 16 -0.000011832 0.000001793 0.000002407 36 6 0.000002791 0.000026271 -0.000001415 37 8 0.000003172 0.000015384 -0.000007331 38 7 -0.000013106 -0.000050436 -0.000006335 39 1 0.000011676 0.000010137 0.000007643 40 6 -0.000017043 0.000019892 0.000001088 41 1 0.000001960 0.000006408 0.000002897 42 6 -0.000006014 -0.000010240 -0.000003024 43 1 0.000003234 -0.000002540 0.000002177 44 1 0.000001482 -0.000000716 0.000004580 45 6 0.000003834 0.000005980 -0.000019217 46 7 0.000002752 -0.000005371 -0.000014428 47 1 -0.000000837 0.000001040 0.000000564 48 6 -0.000014012 -0.000020372 0.000022711 49 1 -0.000000310 0.000000131 -0.000002081 50 7 -0.000020712 0.000075448 0.000014433 51 6 0.000026056 -0.000019177 -0.000002886 52 1 -0.000001814 0.000002004 0.000000585 53 6 0.000005586 -0.000002678 0.000012186 54 8 0.000005742 0.000010407 -0.000011901 55 26 -0.000023500 -0.000019221 -0.000036930 56 6 -0.000005245 -0.000009342 -0.000006213 57 6 -0.000001445 -0.000013203 -0.000012408 58 6 0.000006799 -0.000008007 -0.000057070 59 6 0.000007348 -0.000014382 -0.000010671 60 7 -0.000002854 -0.000013308 -0.000026279 61 6 -0.000005598 -0.000003353 0.000009562 62 6 -0.000004200 -0.000015748 -0.000013168 63 6 -0.000016317 0.000020031 -0.000006854 64 6 0.000019554 0.000006960 0.000019680 65 6 -0.000000600 -0.000022840 0.000005886 66 6 0.000016845 0.000013052 0.000003974 67 6 -0.000030346 -0.000022644 0.000021323 68 6 -0.000015311 0.000050466 -0.000008957 69 8 0.000005057 -0.000033150 0.000017159 70 8 0.000035776 -0.000029285 -0.000000625 71 7 0.000013079 -0.000021579 -0.000019059 72 6 -0.000014289 -0.000004033 0.000042203 73 6 0.000005620 0.000009903 -0.000006364 74 6 -0.000004072 -0.000034315 0.000001423 75 6 -0.000014425 0.000061688 0.000018314 76 6 -0.000001651 -0.000000515 -0.000002188 77 6 0.000043712 0.000045265 -0.000019666 78 6 -0.000016478 -0.000006396 -0.000001110 79 7 -0.000026827 -0.000011826 -0.000010285 80 6 0.000028644 0.000005700 0.000045799 81 6 -0.000009932 -0.000008991 -0.000008263 82 6 0.000024219 -0.000021410 -0.000002719 83 6 -0.000023952 0.000015770 0.000011409 84 6 -0.000022448 0.000006459 0.000003525 85 6 0.000012180 0.000016969 0.000001363 86 6 -0.000001762 -0.000005239 0.000002114 87 7 0.000046957 -0.000036906 0.000009914 88 6 -0.000020344 0.000017016 -0.000002670 89 6 0.000016664 -0.000000790 -0.000010863 90 6 -0.000005079 -0.000002822 0.000001798 91 6 -0.000009524 0.000036724 0.000008999 92 6 -0.000000651 -0.000000349 -0.000000158 93 6 -0.000027409 -0.000001378 -0.000003437 94 6 0.000014289 -0.000010006 -0.000024604 95 6 -0.000020689 0.000000113 0.000041724 96 8 0.000016164 -0.000002396 -0.000011167 97 8 0.000008013 0.000001030 -0.000004439 98 1 -0.000000515 0.000001611 0.000002863 99 1 -0.000001119 0.000001348 0.000000152 100 1 0.000000090 -0.000001578 0.000000401 101 1 0.000009154 0.000000329 -0.000002610 102 1 0.000006536 -0.000004144 -0.000005826 103 1 0.000000809 -0.000003027 -0.000000405 104 1 -0.000001519 -0.000001465 -0.000000734 105 1 0.000000745 -0.000000419 0.000000277 106 1 -0.000001679 0.000000458 -0.000001630 107 1 0.000000486 0.000003960 -0.000002236 108 1 0.000000864 0.000000895 -0.000006812 109 1 0.000004294 0.000013537 0.000002198 110 1 0.000005811 -0.000006385 -0.000002415 111 1 -0.000002112 0.000004367 0.000011339 112 1 0.000003388 0.000004386 -0.000011134 113 1 0.000002376 0.000000129 -0.000003380 114 1 -0.000002263 0.000000811 0.000001231 115 1 0.000004118 -0.000001944 0.000000313 116 1 0.000001879 0.000001205 0.000000235 117 1 -0.000001182 0.000003061 -0.000002169 118 1 0.000022968 -0.000003880 -0.000010906 119 1 0.000012619 0.000000514 0.000006988 120 1 0.000001755 -0.000002941 0.000000175 121 1 -0.000000272 0.000002984 0.000002576 122 1 -0.000003343 -0.000003126 0.000000482 123 1 -0.000002346 -0.000003189 0.000005315 124 1 -0.000003988 0.000000210 0.000002148 125 1 0.000000225 0.000003556 0.000006461 126 1 -0.000000613 0.000001695 0.000002987 127 1 0.000006545 0.000007569 -0.000003937 128 1 0.000009375 0.000001509 0.000003178 129 1 -0.000005517 -0.000006988 0.000006080 130 6 0.000028374 0.000046691 -0.000122894 131 8 -0.000052797 0.000022567 0.000049521 132 6 0.000003207 0.000052309 0.000026240 133 1 0.000004311 0.000008741 -0.000005472 134 1 0.000015648 -0.000008729 -0.000018261 135 1 0.000003489 -0.000024989 0.000004634 136 7 0.000026531 -0.000071784 -0.000006969 137 1 -0.000051379 0.000033836 0.000000031 138 1 0.000012235 0.000014821 -0.000000954 139 6 0.000071562 0.000014801 0.000021749 140 8 -0.000033204 -0.000005171 -0.000013060 141 6 -0.000007699 -0.000013729 -0.000013792 142 1 -0.000004525 -0.000002781 0.000004064 143 1 -0.000006274 0.000000544 0.000001181 144 1 -0.000004748 0.000009486 0.000001492 145 7 0.000006920 -0.000003418 -0.000005382 146 1 -0.000009869 -0.000006320 0.000007949 147 1 -0.000006219 0.000001261 -0.000004493 148 6 -0.000005835 0.000041310 -0.000003033 149 8 0.000021545 -0.000024431 0.000012382 150 6 0.000014930 0.000055624 0.000028609 151 1 -0.000015970 -0.000018342 -0.000000436 152 1 -0.000010982 -0.000017581 -0.000014620 153 1 -0.000000690 -0.000019269 -0.000004238 154 7 -0.000014291 -0.000000811 0.000004709 155 1 0.000019905 -0.000015514 0.000002658 156 1 -0.000004053 0.000002080 -0.000004814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127051 RMS 0.000020017 Leave Link 716 at Wed Apr 2 00:08:11 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163033 RMS 0.000021961 Search for a local minimum. Step number 93 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21961D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 DE= -3.81D-06 DEPred=-2.88D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.7933D+00 1.4381D-01 Trust test= 1.32D+00 RLast= 4.79D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 1 ITU= -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00049 0.00081 0.00091 0.00126 0.00140 Eigenvalues --- 0.00179 0.00233 0.00259 0.00268 0.00306 Eigenvalues --- 0.00325 0.00410 0.00430 0.00457 0.00464 Eigenvalues --- 0.00518 0.00549 0.00580 0.00672 0.00684 Eigenvalues --- 0.00689 0.00734 0.00760 0.00785 0.00817 Eigenvalues --- 0.00857 0.00877 0.00930 0.01039 0.01102 Eigenvalues --- 0.01140 0.01210 0.01244 0.01291 0.01329 Eigenvalues --- 0.01359 0.01403 0.01406 0.01419 0.01442 Eigenvalues --- 0.01484 0.01497 0.01528 0.01555 0.01574 Eigenvalues --- 0.01599 0.01628 0.01630 0.01663 0.01670 Eigenvalues --- 0.01728 0.01759 0.01817 0.01864 0.01913 Eigenvalues --- 0.01934 0.01949 0.01974 0.01984 0.01993 Eigenvalues --- 0.02009 0.02030 0.02066 0.02070 0.02078 Eigenvalues --- 0.02103 0.02123 0.02142 0.02167 0.02185 Eigenvalues --- 0.02201 0.02221 0.02266 0.02304 0.02325 Eigenvalues --- 0.02382 0.02404 0.02495 0.02628 0.02635 Eigenvalues --- 0.02839 0.02870 0.02906 0.02996 0.03059 Eigenvalues --- 0.03204 0.03328 0.03366 0.03448 0.03590 Eigenvalues --- 0.03655 0.03719 0.03781 0.03814 0.03886 Eigenvalues --- 0.04116 0.04136 0.04259 0.04377 0.04404 Eigenvalues --- 0.04625 0.04679 0.04749 0.04801 0.04840 Eigenvalues --- 0.04887 0.04994 0.05029 0.05052 0.05079 Eigenvalues --- 0.05170 0.05222 0.05337 0.05351 0.05355 Eigenvalues --- 0.05425 0.05480 0.05600 0.05662 0.05670 Eigenvalues --- 0.05688 0.05706 0.05746 0.05821 0.05872 Eigenvalues --- 0.05981 0.06054 0.06141 0.06243 0.06483 Eigenvalues --- 0.06589 0.06708 0.06826 0.06848 0.06980 Eigenvalues --- 0.07000 0.07018 0.07024 0.07052 0.07072 Eigenvalues --- 0.07074 0.07179 0.07183 0.07196 0.07211 Eigenvalues --- 0.07289 0.07322 0.07444 0.07499 0.07527 Eigenvalues --- 0.07593 0.07719 0.07878 0.08040 0.08296 Eigenvalues --- 0.08644 0.09028 0.09296 0.09324 0.09665 Eigenvalues --- 0.09780 0.09890 0.09938 0.09977 0.10445 Eigenvalues --- 0.10516 0.10921 0.11243 0.11646 0.11701 Eigenvalues --- 0.11903 0.12240 0.12686 0.13037 0.13138 Eigenvalues --- 0.13394 0.13602 0.13660 0.13704 0.13865 Eigenvalues --- 0.14046 0.14316 0.14341 0.14645 0.15292 Eigenvalues --- 0.15329 0.15478 0.15642 0.15752 0.15799 Eigenvalues --- 0.15848 0.15907 0.15923 0.15945 0.15965 Eigenvalues --- 0.15976 0.15980 0.15991 0.15992 0.15995 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16006 0.16008 0.16009 0.16017 Eigenvalues --- 0.16021 0.16025 0.16029 0.16044 0.16058 Eigenvalues --- 0.16070 0.16118 0.16121 0.16144 0.16164 Eigenvalues --- 0.16225 0.16316 0.16358 0.16401 0.16483 Eigenvalues --- 0.16580 0.16964 0.17269 0.17669 0.17881 Eigenvalues --- 0.18063 0.18446 0.18513 0.18855 0.18945 Eigenvalues --- 0.19158 0.19335 0.19403 0.19733 0.20059 Eigenvalues --- 0.20183 0.20523 0.20675 0.21037 0.21292 Eigenvalues --- 0.21729 0.21965 0.22451 0.22618 0.22830 Eigenvalues --- 0.22857 0.22940 0.23118 0.23155 0.23359 Eigenvalues --- 0.23523 0.23559 0.23596 0.23694 0.23731 Eigenvalues --- 0.23787 0.23969 0.24032 0.24157 0.24261 Eigenvalues --- 0.24310 0.24418 0.24468 0.24607 0.24717 Eigenvalues --- 0.24774 0.24855 0.24868 0.24897 0.24910 Eigenvalues --- 0.24919 0.24963 0.24982 0.24989 0.24996 Eigenvalues --- 0.25014 0.25054 0.25096 0.25268 0.25324 Eigenvalues --- 0.25435 0.25535 0.25951 0.26368 0.26442 Eigenvalues --- 0.26655 0.27153 0.27470 0.27580 0.27807 Eigenvalues --- 0.27908 0.28130 0.28297 0.28455 0.28526 Eigenvalues --- 0.28661 0.28758 0.28787 0.29028 0.29639 Eigenvalues --- 0.29896 0.30165 0.30560 0.30611 0.30857 Eigenvalues --- 0.31378 0.31650 0.31793 0.31877 0.32035 Eigenvalues --- 0.32404 0.32447 0.32489 0.32519 0.32743 Eigenvalues --- 0.32841 0.33353 0.33377 0.33723 0.33806 Eigenvalues --- 0.33867 0.33877 0.33902 0.33914 0.33947 Eigenvalues --- 0.33952 0.33964 0.33978 0.33994 0.34009 Eigenvalues --- 0.34024 0.34066 0.34109 0.34151 0.34160 Eigenvalues --- 0.34168 0.34187 0.34212 0.34226 0.34238 Eigenvalues --- 0.34252 0.34271 0.34292 0.34332 0.34336 Eigenvalues --- 0.34343 0.34356 0.34364 0.34372 0.34380 Eigenvalues --- 0.34396 0.34409 0.34418 0.34429 0.34440 Eigenvalues --- 0.34448 0.34452 0.34456 0.34480 0.34485 Eigenvalues --- 0.34508 0.34529 0.34550 0.34567 0.34593 Eigenvalues --- 0.34604 0.34673 0.34677 0.34711 0.34729 Eigenvalues --- 0.34755 0.34831 0.34940 0.34960 0.35181 Eigenvalues --- 0.35317 0.35375 0.35532 0.35587 0.35623 Eigenvalues --- 0.35683 0.36142 0.36307 0.36382 0.37014 Eigenvalues --- 0.37419 0.37588 0.38133 0.38711 0.39145 Eigenvalues --- 0.39416 0.39596 0.40856 0.41039 0.41720 Eigenvalues --- 0.41923 0.42215 0.43181 0.43800 0.44193 Eigenvalues --- 0.44345 0.44695 0.45170 0.45206 0.45377 Eigenvalues --- 0.45470 0.45866 0.45939 0.45984 0.46047 Eigenvalues --- 0.46107 0.46368 0.46929 0.47763 0.48420 Eigenvalues --- 0.48492 0.48625 0.48940 0.49036 0.49294 Eigenvalues --- 0.49594 0.50623 0.51311 0.51371 0.52016 Eigenvalues --- 0.52126 0.52633 0.52772 0.53196 0.54354 Eigenvalues --- 0.55332 0.58507 0.58573 0.65162 0.72196 Eigenvalues --- 0.74951 0.75940 0.78734 0.82653 0.83819 Eigenvalues --- 0.85729 0.88208 0.89810 0.90752 0.91215 Eigenvalues --- 0.91929 0.92397 0.93187 1.46860 2.64266 Eigenvalues --- 4.58562 5.90089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.99523106D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.81D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7785131769D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.17D-06 Info= 0 Equed=N FErr= 5.85D-11 BErr= 7.94D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.98494 1.14829 -1.18675 -0.13410 -0.05378 RFO-DIIS coefs: 0.94166 -1.04387 0.25787 0.18776 -0.10201 Iteration 1 RMS(Cart)= 0.00227029 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 ITry= 1 IFail=0 DXMaxC= 1.45D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95734 0.00008 0.00051 -0.00013 0.00038 1.95771 R2 2.74706 -0.00007 -0.00024 0.00009 -0.00015 2.74691 R3 2.58727 -0.00010 -0.00034 0.00011 -0.00023 2.58704 R4 2.06246 -0.00000 0.00006 -0.00005 0.00001 2.06247 R5 2.92390 -0.00002 0.00015 -0.00002 0.00013 2.92402 R6 2.92990 -0.00003 -0.00003 -0.00007 -0.00010 2.92980 R7 2.07191 -0.00000 0.00003 -0.00001 0.00002 2.07193 R8 2.07279 0.00000 -0.00007 0.00005 -0.00002 2.07277 R9 2.88918 0.00004 0.00018 -0.00014 0.00004 2.88922 R10 2.06276 -0.00000 -0.00003 0.00000 -0.00003 2.06273 R11 2.06059 0.00001 0.00004 -0.00000 0.00003 2.06063 R12 3.48371 0.00001 -0.00011 0.00014 0.00003 3.48374 R13 3.44949 0.00001 0.00006 -0.00004 0.00003 3.44951 R14 4.80313 0.00002 -0.00112 -0.00003 -0.00114 4.80199 R15 2.06589 0.00000 0.00001 -0.00000 0.00001 2.06591 R16 2.06395 0.00000 -0.00002 0.00001 -0.00001 2.06393 R17 2.06611 -0.00000 0.00001 -0.00001 0.00000 2.06611 R18 2.32732 -0.00002 -0.00022 0.00010 -0.00012 2.32720 R19 2.57422 0.00002 0.00043 -0.00015 0.00027 2.57449 R20 1.91942 0.00000 0.00009 -0.00003 0.00005 1.91948 R21 2.76379 0.00001 -0.00002 0.00004 0.00002 2.76381 R22 2.59926 0.00000 0.00006 0.00001 0.00007 2.59933 R23 2.06888 -0.00000 -0.00002 0.00001 -0.00001 2.06887 R24 2.91674 0.00001 0.00024 -0.00010 0.00014 2.91688 R25 2.90641 -0.00001 -0.00017 0.00008 -0.00009 2.90632 R26 2.06939 0.00000 -0.00001 0.00001 -0.00001 2.06939 R27 2.06738 -0.00000 -0.00003 0.00001 -0.00002 2.06736 R28 3.46186 0.00001 -0.00002 0.00004 0.00002 3.46188 R29 3.59418 -0.00003 0.00018 -0.00024 -0.00006 3.59412 R30 2.33239 0.00001 0.00002 -0.00001 0.00002 2.33241 R31 2.54747 -0.00001 -0.00001 0.00001 -0.00000 2.54747 R32 1.91276 0.00002 0.00007 0.00001 0.00008 1.91284 R33 2.74466 -0.00001 0.00004 0.00002 0.00005 2.74472 R34 2.58525 0.00001 -0.00020 0.00016 -0.00004 2.58520 R35 2.07077 0.00000 0.00004 -0.00002 0.00002 2.07079 R36 2.90909 -0.00001 0.00003 -0.00007 -0.00005 2.90904 R37 2.91036 0.00001 0.00004 -0.00004 0.00000 2.91037 R38 2.06768 -0.00000 -0.00002 -0.00000 -0.00002 2.06766 R39 2.06580 0.00000 0.00001 -0.00000 0.00001 2.06581 R40 3.48075 -0.00000 0.00001 0.00003 0.00004 3.48079 R41 3.57574 -0.00001 -0.00007 0.00002 -0.00005 3.57569 R42 2.33704 -0.00001 -0.00008 0.00003 -0.00006 2.33698 R43 2.56146 0.00001 0.00012 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-0.00303 -2.91540 D367 2.27562 -0.00000 -0.00455 0.00095 -0.00360 2.27202 D368 -1.92367 -0.00001 -0.00482 0.00105 -0.00377 -1.92744 D369 0.18608 -0.00000 -0.00439 0.00092 -0.00347 0.18261 D370 3.08770 -0.00001 0.00012 -0.00036 -0.00024 3.08746 D371 -0.01851 0.00000 0.00017 -0.00020 -0.00003 -0.01854 D372 -0.03357 -0.00001 -0.00008 -0.00015 -0.00023 -0.03380 D373 -3.13978 -0.00000 -0.00003 0.00000 -0.00003 -3.13980 D374 -1.14517 -0.00001 0.00061 0.00024 0.00086 -1.14431 D375 1.00422 -0.00000 0.00073 0.00032 0.00105 1.00527 D376 3.10557 -0.00000 0.00076 0.00027 0.00103 3.10660 D377 1.97106 -0.00000 0.00086 -0.00001 0.00085 1.97192 D378 -2.16273 0.00000 0.00098 0.00006 0.00104 -2.16169 D379 -0.06138 0.00000 0.00101 0.00001 0.00102 -0.06036 D380 1.15918 0.00001 0.00026 0.00004 0.00030 1.15948 D381 -3.03927 0.00001 0.00008 0.00008 0.00016 -3.03911 D382 -0.95812 0.00001 0.00022 0.00002 0.00024 -0.95789 D383 -1.06068 -0.00001 0.00007 0.00004 0.00011 -1.06057 D384 1.02405 -0.00001 -0.00012 0.00008 -0.00003 1.02402 D385 3.10520 -0.00001 0.00003 0.00002 0.00004 3.10525 D386 3.10397 0.00000 0.00008 0.00009 0.00017 3.10414 D387 -1.09448 -0.00000 -0.00011 0.00013 0.00002 -1.09446 D388 0.98667 0.00000 0.00004 0.00006 0.00010 0.98677 D389 0.06329 -0.00000 0.00006 -0.00017 -0.00012 0.06318 D390 -3.06364 -0.00000 0.00031 -0.00019 0.00012 -3.06352 D391 3.13623 -0.00000 -0.00033 0.00017 -0.00017 3.13607 D392 0.00930 -0.00000 -0.00008 0.00015 0.00007 0.00937 D393 -0.12032 0.00002 -0.00040 0.00015 -0.00025 -0.12058 D394 3.05182 -0.00000 -0.00032 0.00021 -0.00011 3.05171 D395 3.09100 0.00002 -0.00001 -0.00019 -0.00020 3.09080 D396 -0.02004 -0.00000 0.00008 -0.00013 -0.00006 -0.02010 D397 -3.12174 0.00001 0.00031 -0.00013 0.00017 -3.12156 D398 0.02568 0.00000 0.00033 -0.00014 0.00020 0.02587 D399 0.00538 0.00001 0.00006 -0.00012 -0.00006 0.00532 D400 -3.13039 0.00000 0.00009 -0.00012 -0.00004 -3.13043 D401 -0.01666 -0.00001 -0.00001 0.00003 0.00002 -0.01663 D402 3.11678 -0.00002 -0.00003 -0.00027 -0.00030 3.11648 D403 3.11879 -0.00000 -0.00004 0.00004 -0.00000 3.11879 D404 -0.03095 -0.00001 -0.00006 -0.00026 -0.00032 -0.03127 D405 -0.99420 0.00000 -0.00042 0.00004 -0.00038 -0.99458 D406 1.09988 0.00000 -0.00043 0.00004 -0.00039 1.09949 D407 -3.09548 0.00000 -0.00042 0.00002 -0.00040 -3.09589 D408 2.15453 -0.00000 -0.00039 0.00003 -0.00035 2.15417 D409 -2.03458 -0.00000 -0.00040 0.00004 -0.00036 -2.03494 D410 0.05324 -0.00000 -0.00039 0.00001 -0.00038 0.05286 D411 -3.08768 -0.00002 0.00004 0.00012 0.00016 -3.08751 D412 0.02363 0.00001 -0.00004 0.00006 0.00002 0.02365 D413 0.06177 -0.00000 0.00006 0.00041 0.00047 0.06224 D414 -3.11011 0.00002 -0.00002 0.00035 0.00033 -3.10978 D415 1.89069 0.00002 -0.00043 0.00067 0.00024 1.89093 D416 -2.32027 0.00002 -0.00039 0.00057 0.00018 -2.32008 D417 -0.27713 0.00000 -0.00031 0.00043 0.00012 -0.27701 D418 -1.26058 0.00001 -0.00046 0.00032 -0.00014 -1.26072 D419 0.81165 0.00001 -0.00042 0.00022 -0.00020 0.81145 D420 2.85478 -0.00001 -0.00033 0.00007 -0.00026 2.85453 D421 1.82410 0.00001 0.00018 -0.00086 -0.00068 1.82342 D422 -2.36212 -0.00001 0.00012 -0.00095 -0.00083 -2.36294 D423 -0.32821 -0.00000 0.00023 -0.00105 -0.00082 -0.32903 D424 -0.29410 0.00001 0.00009 -0.00073 -0.00065 -0.29475 D425 1.80287 -0.00001 0.00003 -0.00082 -0.00079 1.80208 D426 -2.44641 -0.00001 0.00014 -0.00092 -0.00078 -2.44719 D427 -2.31244 0.00002 0.00010 -0.00068 -0.00057 -2.31301 D428 -0.21546 0.00000 0.00005 -0.00077 -0.00072 -0.21618 D429 1.81844 0.00001 0.00016 -0.00087 -0.00071 1.81773 D430 -3.05212 -0.00001 -0.00022 0.00100 0.00078 -3.05134 D431 0.09616 -0.00000 -0.00008 0.00097 0.00089 0.09705 D432 1.10512 0.00000 -0.00023 0.00114 0.00090 1.10602 D433 -2.02978 0.00000 -0.00009 0.00111 0.00102 -2.02877 D434 -0.87111 -0.00000 -0.00030 0.00113 0.00082 -0.87029 D435 2.27717 -0.00000 -0.00016 0.00110 0.00094 2.27811 D436 -3.05827 -0.00000 0.00265 0.00041 0.00306 -3.05520 D437 -0.97409 0.00000 0.00257 0.00066 0.00323 -0.97086 D438 1.10414 -0.00000 0.00253 0.00058 0.00311 1.10725 D439 0.07458 0.00001 0.00294 0.00025 0.00320 0.07777 D440 2.15875 0.00001 0.00286 0.00051 0.00336 2.16212 D441 -2.04620 0.00001 0.00281 0.00042 0.00324 -2.04296 D442 -2.55636 -0.00001 0.00069 -0.00049 0.00020 -2.55616 D443 -0.42755 -0.00001 0.00061 -0.00037 0.00024 -0.42731 D444 1.67550 -0.00001 0.00067 -0.00037 0.00030 1.67580 D445 0.58005 0.00001 0.00073 0.00023 0.00096 0.58101 D446 2.70885 0.00001 0.00065 0.00035 0.00100 2.70985 D447 -1.47128 0.00002 0.00071 0.00035 0.00106 -1.47022 D448 -1.44822 0.00001 0.00161 0.00183 0.00343 -1.44479 D449 0.65069 -0.00001 0.00192 0.00137 0.00328 0.65397 D450 2.76127 0.00000 0.00144 0.00174 0.00318 2.76445 D451 1.66959 0.00001 0.00193 0.00139 0.00333 1.67292 D452 -2.51468 -0.00001 0.00224 0.00093 0.00318 -2.51150 D453 -0.40410 0.00000 0.00177 0.00131 0.00308 -0.40102 Item Value Threshold Converged? Maximum Force 0.000163 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.014496 0.010000 NO RMS Displacement 0.002270 0.006667 YES Predicted change in Energy=-7.383528D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 2 00:08:12 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.701685 -1.583317 2.776304 2 1 0 16.333902 -2.137759 2.171205 3 6 0 14.911887 -0.572867 2.092076 4 1 0 14.404986 0.029803 2.847738 5 6 0 15.784120 0.293081 1.152095 6 1 0 16.109190 -0.355307 0.329871 7 1 0 15.146397 1.067113 0.707925 8 6 0 17.081744 0.877111 1.711244 9 1 0 17.570112 0.145621 2.357696 10 1 0 17.756740 1.086559 0.880845 11 16 0 17.029580 2.414842 2.726729 12 6 0 16.160959 3.543948 1.585363 13 1 0 15.112513 3.252184 1.481504 14 1 0 16.219948 4.542081 2.024820 15 1 0 16.650326 3.557637 0.607754 16 6 0 13.806399 -1.177183 1.188535 17 8 0 12.693978 -0.659187 1.084648 18 7 0 21.530687 10.753618 -0.004006 19 1 0 21.316396 10.678282 -0.994025 20 6 0 21.231048 9.543150 0.760211 21 1 0 20.244398 9.616376 1.228980 22 6 0 21.279912 8.320688 -0.180927 23 1 0 22.283888 8.228393 -0.608361 24 1 0 21.073721 7.409162 0.387794 25 16 0 20.100796 8.385808 -1.581454 26 6 0 22.218381 9.292170 1.912385 27 8 0 21.818311 8.715215 2.927500 28 7 0 21.306404 9.356808 6.151236 29 1 0 20.334173 9.316959 5.872328 30 6 0 21.779347 8.318807 7.050383 31 1 0 22.030549 8.754396 8.024024 32 6 0 20.718585 7.215852 7.217776 33 1 0 20.539933 6.716672 6.260654 34 1 0 21.097809 6.476511 7.928132 35 16 0 19.107678 7.896997 7.795548 36 6 0 23.090003 7.673727 6.562572 37 8 0 23.942074 7.294124 7.374514 38 7 0 23.208804 7.501167 5.223339 39 1 0 22.573399 7.980332 4.581484 40 6 0 24.433557 6.947227 4.654792 41 1 0 24.806915 6.213534 5.375778 42 6 0 24.195190 6.278526 3.286503 43 1 0 23.877800 7.041365 2.573704 44 1 0 25.167023 5.916934 2.924171 45 6 0 23.190714 5.169506 3.282754 46 7 0 23.502066 3.844673 3.558459 47 1 0 24.413893 3.477666 3.786294 48 6 0 22.365428 3.105164 3.443979 49 1 0 22.317310 2.037507 3.596208 50 7 0 21.345967 3.877697 3.118477 51 6 0 21.844008 5.159910 3.015772 52 1 0 21.204420 5.993271 2.770057 53 6 0 25.454576 8.102901 4.553035 54 8 0 25.648349 8.746305 3.517900 55 26 0 19.430994 3.234416 2.863549 56 6 0 20.381220 0.018592 3.594751 57 6 0 20.000269 2.630518 -0.448353 58 6 0 18.510229 6.462106 2.121237 59 6 0 18.879833 3.824710 6.168030 60 7 0 20.073304 1.644105 1.786226 61 6 0 20.313872 0.376365 2.246798 62 6 0 20.505510 -0.562466 1.138267 63 6 0 20.447188 0.188788 -0.003782 64 6 0 20.180830 1.562274 0.417644 65 6 0 20.564930 -0.298847 -1.419456 66 6 0 20.585857 -2.059131 1.279402 67 6 0 19.206523 -2.708122 1.545325 68 6 0 18.235840 -2.764196 0.339259 69 8 0 18.696750 -2.837999 -0.817624 70 8 0 16.992296 -2.781464 0.660719 71 7 0 19.285943 4.350302 1.158887 72 6 0 19.595303 3.926622 -0.107512 73 6 0 19.412737 4.993778 -1.065535 74 6 0 18.975782 6.089307 -0.347216 75 6 0 18.909685 5.663353 1.046133 76 6 0 19.666119 4.872692 -2.541673 77 6 0 18.616506 7.454530 -0.841910 78 6 0 17.517679 7.487686 -1.913572 79 7 0 18.758544 4.824483 3.938570 80 6 0 18.446366 6.074086 3.459771 81 6 0 18.074170 6.959196 4.544334 82 6 0 18.159059 6.211162 5.699043 83 6 0 18.604152 4.881618 5.294012 84 6 0 17.725973 8.410433 4.369453 85 6 0 17.896550 6.610150 7.119146 86 6 0 16.487554 7.160314 7.386440 87 7 0 19.601191 2.138182 4.546828 88 6 0 19.357807 2.567180 5.824096 89 6 0 19.688945 1.525115 6.789539 90 6 0 20.146468 0.452528 6.074596 91 6 0 20.064859 0.853190 4.664859 92 6 0 19.527895 1.661275 8.274684 93 6 0 20.647056 -0.869576 6.584153 94 6 0 19.709245 -2.079877 6.341893 95 6 0 20.162476 -3.045118 5.183994 96 8 0 19.351460 -3.962372 4.924583 97 8 0 21.284186 -2.804104 4.648322 98 1 0 20.084692 2.520890 8.674837 99 1 0 18.475207 1.802358 8.557459 100 1 0 19.885399 0.765871 8.791748 101 1 0 18.466979 8.916730 3.735957 102 1 0 16.747148 8.548225 3.887440 103 1 0 17.700026 8.936448 5.327647 104 1 0 20.522049 4.219361 -2.744574 105 1 0 18.805298 4.441736 -3.073485 106 1 0 19.884848 5.846000 -2.990599 107 1 0 20.112637 -1.294578 -1.496747 108 1 0 20.042542 0.361520 -2.122030 109 1 0 21.614371 -0.355965 -1.747709 110 1 0 19.646385 -2.688938 7.254320 111 1 0 18.683713 -1.753462 6.133763 112 1 0 16.281797 8.062280 6.803633 113 1 0 15.750314 6.400201 7.105899 114 1 0 16.352435 7.397162 8.448763 115 1 0 17.809319 6.936510 -2.811751 116 1 0 16.614817 7.016318 -1.510488 117 1 0 17.273875 8.517547 -2.201543 118 1 0 19.373386 -3.735104 1.896167 119 1 0 18.717070 -2.209668 2.387104 120 1 0 21.587720 -1.132031 6.082103 121 1 0 20.862965 -0.761738 7.655632 122 1 0 20.997653 -2.492362 0.361986 123 1 0 21.239806 -2.331112 2.116841 124 1 0 18.722953 3.996296 7.227672 125 1 0 18.224690 7.487048 1.907260 126 1 0 20.153300 2.429019 -1.503119 127 1 0 20.700789 -0.995364 3.837625 128 1 0 18.032024 5.740403 7.764151 129 1 0 18.285874 8.075214 -0.005983 130 6 0 15.288124 -2.111801 3.969553 131 8 0 14.384516 -1.620138 4.649466 132 6 0 16.030076 -3.373302 4.390392 133 1 0 15.565397 -3.757257 5.301920 134 1 0 15.959054 -4.130488 3.599581 135 1 0 17.102706 -3.224169 4.573479 136 7 0 14.186629 -2.277210 0.480441 137 1 0 15.171200 -2.572437 0.405528 138 1 0 13.533529 -2.593848 -0.222706 139 6 0 21.364369 11.996115 0.562167 140 8 0 21.241975 12.162295 1.768290 141 6 0 21.349250 13.157617 -0.422928 142 1 0 21.801094 14.030520 0.053467 143 1 0 21.877824 12.932328 -1.354861 144 1 0 20.310112 13.408172 -0.668320 145 7 0 23.504731 9.624210 1.683636 146 1 0 24.235325 9.393230 2.361858 147 1 0 23.741868 10.153875 0.857894 148 6 0 22.018026 10.511912 5.975642 149 8 0 23.153502 10.642384 6.428998 150 6 0 21.321442 11.589337 5.163885 151 1 0 21.446799 11.408363 4.091202 152 1 0 20.246144 11.629641 5.371629 153 1 0 21.774091 12.553505 5.405191 154 7 0 26.100921 8.360459 5.720513 155 1 0 25.665134 8.000120 6.570868 156 1 0 26.553294 9.264920 5.781655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336128 0.0149319 0.0133655 Leave Link 202 at Wed Apr 2 00:08:12 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.4430853860 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Apr 2 00:08:12 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75157 LenP2D= 218466. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1311 1317 1319 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Wed Apr 2 00:08:15 2025, MaxMem= 4026531840 cpu: 61.5 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 2 00:08:16 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000261 -0.000736 -0.001433 Rot= 1.000000 0.000013 0.000020 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Apr 2 00:08:17 2025, MaxMem= 4026531840 cpu: 28.5 elap: 1.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88557192700 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88557192700 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.805 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=7.27D-04 OVMax= 7.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.14D-06 CP: 1.00D+00 E= -5072.88561368559 Delta-E= -0.000041758598 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88561368559 IErMin= 2 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 2.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-01 0.107D+01 Coeff: -0.681D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=9.82D-05 DE=-4.18D-05 OVMax= 1.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.52D-07 CP: 1.00D+00 1.07D+00 E= -5072.88561388446 Delta-E= -0.000000198863 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88561388446 IErMin= 2 ErrMin= 1.51D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.616D+00 0.430D+00 Coeff: -0.456D-01 0.616D+00 0.430D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=8.48D-05 DE=-1.99D-07 OVMax= 2.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 1.08D+00 4.13D-01 E= -5072.88561416446 Delta-E= -0.000000280004 Rises=F Damp=F DIIS: error= 9.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88561416446 IErMin= 4 ErrMin= 9.77D-06 ErrMax= 9.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.242D+00 0.324D+00 0.453D+00 Coeff: -0.191D-01 0.242D+00 0.324D+00 0.453D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=4.72D-05 DE=-2.80D-07 OVMax= 1.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.09D+00 5.64D-01 4.57D-01 E= -5072.88561424215 Delta-E= -0.000000077689 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88561424215 IErMin= 5 ErrMin= 7.18D-06 ErrMax= 7.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-02 0.116D+00 0.213D+00 0.381D+00 0.300D+00 Coeff: -0.960D-02 0.116D+00 0.213D+00 0.381D+00 0.300D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=3.69D-05 DE=-7.77D-08 OVMax= 7.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 5.61D-01 5.68D-01 4.87D-01 E= -5072.88561427078 Delta-E= -0.000000028627 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88561427078 IErMin= 6 ErrMin= 3.73D-06 ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-09 BMatP= 4.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.395D-01 0.104D+00 0.221D+00 0.274D+00 0.366D+00 Coeff: -0.357D-02 0.395D-01 0.104D+00 0.221D+00 0.274D+00 0.366D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.29D-08 MaxDP=1.77D-05 DE=-2.86D-08 OVMax= 3.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 1.00D+00 1.09D+00 5.60D-01 6.31D-01 4.96D-01 CP: 5.11D-01 E= -5072.88561427610 Delta-E= -0.000000005326 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88561427610 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 8.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-03-0.754D-03 0.287D-01 0.834D-01 0.153D+00 0.321D+00 Coeff-Com: 0.415D+00 Coeff: -0.294D-03-0.754D-03 0.287D-01 0.834D-01 0.153D+00 0.321D+00 Coeff: 0.415D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=8.90D-06 DE=-5.33D-09 OVMax= 2.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.09D+00 5.75D-01 6.12D-01 5.73D-01 CP: 6.16D-01 5.57D-01 E= -5072.88561427763 Delta-E= -0.000000001524 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88561427763 IErMin= 8 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-03-0.108D-01-0.458D-02 0.739D-02 0.452D-01 0.148D+00 Coeff-Com: 0.301D+00 0.514D+00 Coeff: 0.675D-03-0.108D-01-0.458D-02 0.739D-02 0.452D-01 0.148D+00 Coeff: 0.301D+00 0.514D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=6.00D-06 DE=-1.52D-09 OVMax= 1.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.09D+00 5.74D-01 6.25D-01 5.79D-01 CP: 6.79D-01 7.72D-01 9.75D-01 E= -5072.88561427753 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -5072.88561427763 IErMin= 9 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.560D-02-0.864D-02-0.141D-01-0.956D-02 0.108D-01 Coeff-Com: 0.703D-01 0.277D+00 0.679D+00 Coeff: 0.419D-03-0.560D-02-0.864D-02-0.141D-01-0.956D-02 0.108D-01 Coeff: 0.703D-01 0.277D+00 0.679D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=6.34D-06 DE= 9.46D-11 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.89D-09 CP: 1.00D+00 1.09D+00 5.74D-01 6.29D-01 5.98D-01 CP: 7.22D-01 8.78D-01 1.30D+00 1.08D+00 E= -5072.88561427816 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88561427816 IErMin=10 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 4.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-04 0.239D-02-0.437D-02-0.170D-01-0.379D-01-0.872D-01 Coeff-Com: -0.136D+00-0.967D-01 0.596D+00 0.781D+00 Coeff: -0.774D-04 0.239D-02-0.437D-02-0.170D-01-0.379D-01-0.872D-01 Coeff: -0.136D+00-0.967D-01 0.596D+00 0.781D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=8.10D-06 DE=-6.29D-10 OVMax= 1.49D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.44D-09 CP: 1.00D+00 1.09D+00 5.76D-01 6.33D-01 6.14D-01 CP: 7.78D-01 1.02D+00 1.66D+00 1.74D+00 9.37D-01 E= -5072.88561427804 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -5072.88561427816 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03 0.470D-02 0.175D-03-0.830D-02-0.281D-01-0.805D-01 Coeff-Com: -0.149D+00-0.209D+00 0.208D+00 0.678D+00 0.584D+00 Coeff: -0.257D-03 0.470D-02 0.175D-03-0.830D-02-0.281D-01-0.805D-01 Coeff: -0.149D+00-0.209D+00 0.208D+00 0.678D+00 0.584D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=5.12D-06 DE= 1.24D-10 OVMax= 9.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.65D-09 CP: 1.00D+00 1.09D+00 5.77D-01 6.37D-01 6.24D-01 CP: 8.05D-01 1.11D+00 1.91D+00 2.05D+00 1.43D+00 CP: 6.64D-01 E= -5072.88561427852 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88561427852 IErMin=12 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.287D-02 0.124D-02-0.181D-02-0.111D-01-0.372D-01 Coeff-Com: -0.759D-01-0.131D+00-0.268D-02 0.299D+00 0.432D+00 0.525D+00 Coeff: -0.170D-03 0.287D-02 0.124D-02-0.181D-02-0.111D-01-0.372D-01 Coeff: -0.759D-01-0.131D+00-0.268D-02 0.299D+00 0.432D+00 0.525D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=1.90D-06 DE=-4.84D-10 OVMax= 3.29D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.06D-09 CP: 1.00D+00 1.09D+00 5.77D-01 6.38D-01 6.28D-01 CP: 8.15D-01 1.14D+00 2.00D+00 2.20D+00 1.49D+00 CP: 9.38D-01 6.79D-01 E= -5072.88561427860 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88561427860 IErMin=13 ErrMin= 2.97D-08 ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 4.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04 0.618D-03 0.825D-03 0.128D-02 0.621D-03-0.162D-02 Coeff-Com: -0.897D-02-0.306D-01-0.718D-01 0.460D-02 0.138D+00 0.409D+00 Coeff-Com: 0.559D+00 Coeff: -0.455D-04 0.618D-03 0.825D-03 0.128D-02 0.621D-03-0.162D-02 Coeff: -0.897D-02-0.306D-01-0.718D-01 0.460D-02 0.138D+00 0.409D+00 Coeff: 0.559D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.43D-09 MaxDP=9.03D-07 DE=-7.64D-11 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -5072.88561428 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0158 KE= 4.994056693698D+03 PE=-4.950027068721D+04 EE= 2.067488529384D+04 Leave Link 502 at Wed Apr 2 00:13:13 2025, MaxMem= 4026531840 cpu: 5317.8 elap: 296.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Apr 2 00:13:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75157 LenP2D= 218466. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Apr 2 00:13:14 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 2 00:13:14 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Apr 2 00:14:33 2025, MaxMem= 4026531840 cpu: 1412.9 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89923011D+01 9.79286494D-01-1.31976976D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000028880 -0.000028800 -0.000011141 2 1 -0.000038123 0.000008035 0.000001885 3 6 -0.000032966 0.000029307 -0.000014896 4 1 0.000002148 -0.000010816 0.000000739 5 6 0.000029214 -0.000001419 0.000015503 6 1 -0.000003870 -0.000004248 -0.000000782 7 1 -0.000008928 0.000001701 -0.000001430 8 6 -0.000044410 -0.000024459 0.000003009 9 1 0.000000125 0.000001968 0.000008206 10 1 0.000010711 0.000004067 0.000003670 11 16 0.000006629 0.000014730 0.000018046 12 6 0.000003166 0.000007422 -0.000002912 13 1 -0.000000323 -0.000000843 0.000000787 14 1 -0.000000245 0.000000625 0.000001288 15 1 -0.000001935 -0.000000770 0.000003819 16 6 0.000047901 -0.000088227 0.000000039 17 8 -0.000031640 0.000038534 -0.000015847 18 7 0.000006384 -0.000003729 -0.000013259 19 1 0.000006959 0.000005468 0.000005039 20 6 -0.000008237 -0.000027443 -0.000006466 21 1 0.000000920 0.000006128 0.000001881 22 6 0.000005475 0.000021575 0.000005366 23 1 0.000001683 -0.000001654 0.000000493 24 1 -0.000000644 -0.000004263 -0.000003739 25 16 -0.000031274 -0.000023907 0.000014289 26 6 0.000022191 -0.000009345 -0.000006871 27 8 -0.000002241 0.000003331 0.000013539 28 7 -0.000022927 -0.000025272 -0.000018707 29 1 -0.000004304 0.000007903 0.000015375 30 6 0.000004599 0.000010816 -0.000001185 31 1 -0.000003186 -0.000003391 0.000002247 32 6 0.000011682 -0.000002639 -0.000004403 33 1 -0.000002538 0.000001750 -0.000000691 34 1 0.000001100 0.000002060 0.000001775 35 16 -0.000005918 -0.000005014 -0.000004285 36 6 -0.000023026 -0.000009290 -0.000007536 37 8 0.000007512 0.000002128 0.000007425 38 7 0.000006235 0.000003067 -0.000005245 39 1 0.000000242 0.000000138 0.000002644 40 6 0.000003279 -0.000011001 -0.000005483 41 1 -0.000001816 -0.000003882 -0.000002154 42 6 -0.000007123 -0.000005379 0.000007420 43 1 0.000003331 0.000005330 -0.000002987 44 1 0.000003766 0.000000958 0.000001389 45 6 0.000004040 0.000001689 -0.000036969 46 7 -0.000006918 -0.000006103 0.000016875 47 1 -0.000000248 0.000001392 0.000005876 48 6 0.000003147 -0.000009008 0.000002849 49 1 0.000000764 -0.000000096 -0.000003581 50 7 -0.000000481 0.000038046 -0.000019292 51 6 0.000011513 -0.000002739 0.000027324 52 1 -0.000002590 0.000001306 0.000000969 53 6 -0.000028102 0.000032569 0.000007122 54 8 0.000011622 -0.000009182 -0.000004013 55 26 -0.000031809 -0.000015299 -0.000028283 56 6 -0.000009889 0.000003461 0.000004150 57 6 -0.000002529 0.000002924 -0.000000603 58 6 -0.000005405 -0.000002699 0.000017174 59 6 -0.000003165 0.000015269 0.000004313 60 7 -0.000000335 0.000000533 0.000004196 61 6 0.000009583 -0.000009237 -0.000011525 62 6 -0.000010564 -0.000009096 0.000013964 63 6 -0.000009144 0.000028439 -0.000011445 64 6 0.000009488 -0.000010373 0.000005102 65 6 0.000014631 -0.000011744 0.000005646 66 6 -0.000000937 0.000006037 -0.000002913 67 6 -0.000006232 -0.000010912 0.000006385 68 6 0.000008789 0.000008263 -0.000011902 69 8 -0.000006651 -0.000000669 0.000013092 70 8 0.000033971 -0.000014130 0.000020999 71 7 0.000020205 -0.000000831 0.000005202 72 6 -0.000024125 -0.000004788 0.000005203 73 6 0.000018552 -0.000005016 0.000002285 74 6 -0.000013632 -0.000034098 -0.000000996 75 6 -0.000000564 0.000029143 -0.000019006 76 6 -0.000000568 0.000007913 0.000002662 77 6 0.000040552 0.000047882 -0.000016578 78 6 -0.000011113 -0.000002650 -0.000001585 79 7 -0.000024076 -0.000008172 -0.000002240 80 6 0.000041598 -0.000021177 -0.000026180 81 6 -0.000024493 0.000005586 0.000030315 82 6 0.000023186 0.000015155 -0.000025168 83 6 -0.000011852 -0.000014306 0.000009227 84 6 0.000007122 0.000008131 -0.000011756 85 6 0.000000453 0.000006287 0.000013985 86 6 0.000003363 0.000003378 -0.000004628 87 7 0.000036134 0.000015746 0.000019185 88 6 0.000005784 -0.000016899 -0.000017014 89 6 -0.000003616 0.000010811 0.000001258 90 6 -0.000005905 0.000003557 -0.000006188 91 6 -0.000006182 -0.000024785 0.000008135 92 6 0.000000004 -0.000002776 0.000000868 93 6 -0.000008534 -0.000012666 0.000002775 94 6 -0.000003624 0.000013685 -0.000028044 95 6 -0.000010003 -0.000023647 0.000020451 96 8 0.000008162 0.000014682 0.000002391 97 8 0.000004423 0.000002575 -0.000005850 98 1 -0.000001120 0.000000333 0.000000121 99 1 -0.000000823 0.000001049 0.000001121 100 1 -0.000000221 0.000000467 -0.000000794 101 1 -0.000000706 -0.000007663 0.000002876 102 1 0.000000517 0.000000083 0.000002733 103 1 -0.000009038 -0.000002913 0.000007231 104 1 0.000001386 -0.000000593 -0.000003223 105 1 0.000000706 -0.000002382 0.000002726 106 1 -0.000000208 -0.000001337 -0.000000558 107 1 -0.000002931 0.000006974 -0.000009867 108 1 -0.000009342 -0.000001931 0.000001444 109 1 -0.000000646 0.000003698 0.000002214 110 1 0.000005270 -0.000004920 0.000005428 111 1 -0.000001052 -0.000003266 0.000010391 112 1 0.000002458 0.000004077 -0.000005650 113 1 0.000000538 -0.000000953 0.000000077 114 1 0.000000109 -0.000000393 -0.000000585 115 1 0.000001094 -0.000000156 0.000000577 116 1 0.000002586 -0.000000067 0.000000768 117 1 -0.000000118 -0.000000524 -0.000001435 118 1 0.000003189 -0.000001112 -0.000000826 119 1 0.000005956 -0.000001489 0.000000083 120 1 0.000006168 -0.000000479 0.000003672 121 1 -0.000001604 0.000003426 0.000000845 122 1 0.000005318 -0.000001775 0.000004868 123 1 0.000002428 -0.000003267 0.000001021 124 1 -0.000001670 -0.000003233 -0.000002111 125 1 0.000002252 -0.000000899 0.000002814 126 1 0.000003143 -0.000002866 -0.000002682 127 1 0.000007232 0.000015357 -0.000006047 128 1 0.000000912 0.000001994 -0.000000288 129 1 -0.000001539 -0.000005058 0.000002162 130 6 -0.000001987 0.000022321 -0.000031150 131 8 -0.000003475 0.000009706 0.000012097 132 6 -0.000012008 -0.000017030 -0.000001656 133 1 0.000004454 0.000008554 -0.000003098 134 1 0.000005856 0.000002990 -0.000004430 135 1 0.000010382 0.000004293 0.000002524 136 7 -0.000039221 0.000030588 0.000017214 137 1 0.000029323 0.000009032 -0.000007531 138 1 -0.000013546 0.000010993 0.000006305 139 6 -0.000037798 0.000006794 -0.000004810 140 8 0.000011044 -0.000000883 -0.000004884 141 6 0.000019325 -0.000011277 0.000001894 142 1 0.000000433 0.000003177 -0.000002320 143 1 -0.000002148 0.000003741 -0.000001482 144 1 -0.000001996 -0.000001082 0.000006260 145 7 -0.000002654 -0.000003003 -0.000001668 146 1 0.000001382 -0.000002758 0.000005650 147 1 -0.000002241 -0.000000491 -0.000000592 148 6 0.000023989 0.000050558 -0.000005353 149 8 -0.000004383 -0.000021292 0.000001158 150 6 0.000021448 0.000033096 0.000048858 151 1 -0.000016626 -0.000016736 -0.000012671 152 1 -0.000005913 -0.000013780 -0.000018715 153 1 0.000000344 -0.000013185 -0.000005231 154 7 0.000017007 -0.000005770 0.000000951 155 1 -0.000001773 -0.000001190 -0.000000424 156 1 -0.000001720 -0.000000157 -0.000006079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088227 RMS 0.000013643 Leave Link 716 at Wed Apr 2 00:14:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139731 RMS 0.000018672 Search for a local minimum. Step number 94 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18672D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 DE= -1.19D-06 DEPred=-7.38D-07 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 1.7933D+00 6.8940D-02 Trust test= 1.62D+00 RLast= 2.30D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 -1 ITU= 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00048 0.00082 0.00091 0.00119 0.00138 Eigenvalues --- 0.00174 0.00232 0.00259 0.00268 0.00293 Eigenvalues --- 0.00307 0.00413 0.00423 0.00455 0.00462 Eigenvalues --- 0.00516 0.00548 0.00584 0.00657 0.00694 Eigenvalues --- 0.00708 0.00738 0.00758 0.00785 0.00812 Eigenvalues --- 0.00857 0.00874 0.00942 0.01040 0.01092 Eigenvalues --- 0.01128 0.01202 0.01244 0.01289 0.01334 Eigenvalues --- 0.01361 0.01397 0.01406 0.01421 0.01445 Eigenvalues --- 0.01495 0.01498 0.01528 0.01544 0.01571 Eigenvalues --- 0.01601 0.01620 0.01629 0.01661 0.01675 Eigenvalues --- 0.01718 0.01783 0.01817 0.01854 0.01913 Eigenvalues --- 0.01937 0.01956 0.01972 0.01984 0.01993 Eigenvalues --- 0.02009 0.02024 0.02064 0.02069 0.02071 Eigenvalues --- 0.02081 0.02138 0.02145 0.02167 0.02188 Eigenvalues --- 0.02197 0.02216 0.02268 0.02289 0.02357 Eigenvalues --- 0.02404 0.02475 0.02495 0.02606 0.02636 Eigenvalues --- 0.02829 0.02884 0.02923 0.02991 0.03094 Eigenvalues --- 0.03204 0.03351 0.03359 0.03448 0.03580 Eigenvalues --- 0.03648 0.03720 0.03799 0.03815 0.03939 Eigenvalues --- 0.04075 0.04136 0.04275 0.04375 0.04408 Eigenvalues --- 0.04617 0.04674 0.04753 0.04792 0.04840 Eigenvalues --- 0.04888 0.04994 0.05037 0.05053 0.05079 Eigenvalues --- 0.05169 0.05226 0.05331 0.05351 0.05355 Eigenvalues --- 0.05421 0.05482 0.05597 0.05663 0.05670 Eigenvalues --- 0.05691 0.05706 0.05751 0.05808 0.05844 Eigenvalues --- 0.05979 0.06027 0.06137 0.06241 0.06460 Eigenvalues --- 0.06603 0.06712 0.06827 0.06843 0.06981 Eigenvalues --- 0.07001 0.07017 0.07023 0.07070 0.07073 Eigenvalues --- 0.07109 0.07180 0.07183 0.07196 0.07214 Eigenvalues --- 0.07276 0.07330 0.07445 0.07485 0.07515 Eigenvalues --- 0.07602 0.07748 0.07958 0.08026 0.08259 Eigenvalues --- 0.08678 0.09025 0.09296 0.09323 0.09662 Eigenvalues --- 0.09777 0.09892 0.09924 0.09985 0.10449 Eigenvalues --- 0.10520 0.10937 0.11241 0.11631 0.11696 Eigenvalues --- 0.11850 0.12237 0.12711 0.13016 0.13100 Eigenvalues --- 0.13367 0.13589 0.13656 0.13716 0.13845 Eigenvalues --- 0.14002 0.14281 0.14326 0.14733 0.15276 Eigenvalues --- 0.15332 0.15366 0.15681 0.15710 0.15802 Eigenvalues --- 0.15844 0.15892 0.15915 0.15963 0.15964 Eigenvalues --- 0.15972 0.15980 0.15984 0.15992 0.15993 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16008 0.16016 Eigenvalues --- 0.16022 0.16025 0.16029 0.16048 0.16060 Eigenvalues --- 0.16066 0.16114 0.16121 0.16145 0.16172 Eigenvalues --- 0.16234 0.16333 0.16358 0.16424 0.16492 Eigenvalues --- 0.16585 0.16964 0.17314 0.17628 0.17870 Eigenvalues --- 0.18076 0.18425 0.18522 0.18849 0.18950 Eigenvalues --- 0.19162 0.19246 0.19362 0.19733 0.20051 Eigenvalues --- 0.20163 0.20523 0.20651 0.20973 0.21326 Eigenvalues --- 0.21666 0.21887 0.22463 0.22628 0.22661 Eigenvalues --- 0.22856 0.22939 0.23116 0.23137 0.23280 Eigenvalues --- 0.23509 0.23560 0.23619 0.23695 0.23727 Eigenvalues --- 0.23780 0.23976 0.24048 0.24220 0.24285 Eigenvalues --- 0.24306 0.24450 0.24477 0.24607 0.24716 Eigenvalues --- 0.24763 0.24856 0.24860 0.24885 0.24909 Eigenvalues --- 0.24927 0.24966 0.24980 0.24986 0.25001 Eigenvalues --- 0.25024 0.25055 0.25091 0.25248 0.25345 Eigenvalues --- 0.25441 0.25472 0.25937 0.26376 0.26467 Eigenvalues --- 0.26650 0.27117 0.27468 0.27585 0.27776 Eigenvalues --- 0.27885 0.28129 0.28347 0.28465 0.28526 Eigenvalues --- 0.28655 0.28755 0.28792 0.29016 0.29672 Eigenvalues --- 0.29911 0.30203 0.30569 0.30701 0.30863 Eigenvalues --- 0.31385 0.31647 0.31798 0.31878 0.32007 Eigenvalues --- 0.32403 0.32450 0.32493 0.32519 0.32742 Eigenvalues --- 0.32840 0.33253 0.33375 0.33703 0.33789 Eigenvalues --- 0.33866 0.33876 0.33906 0.33907 0.33947 Eigenvalues --- 0.33952 0.33963 0.33978 0.33994 0.34011 Eigenvalues --- 0.34023 0.34067 0.34107 0.34148 0.34158 Eigenvalues --- 0.34169 0.34187 0.34212 0.34226 0.34239 Eigenvalues --- 0.34252 0.34272 0.34291 0.34333 0.34335 Eigenvalues --- 0.34350 0.34356 0.34364 0.34372 0.34380 Eigenvalues --- 0.34407 0.34418 0.34419 0.34426 0.34442 Eigenvalues --- 0.34448 0.34451 0.34457 0.34474 0.34490 Eigenvalues --- 0.34510 0.34536 0.34558 0.34566 0.34593 Eigenvalues --- 0.34604 0.34662 0.34676 0.34710 0.34731 Eigenvalues --- 0.34750 0.34809 0.34901 0.34977 0.35117 Eigenvalues --- 0.35318 0.35361 0.35559 0.35591 0.35666 Eigenvalues --- 0.35741 0.36142 0.36306 0.36380 0.37031 Eigenvalues --- 0.37413 0.37591 0.38120 0.38716 0.39113 Eigenvalues --- 0.39404 0.39596 0.40775 0.40916 0.41711 Eigenvalues --- 0.41898 0.42215 0.43024 0.43819 0.44143 Eigenvalues --- 0.44201 0.44694 0.45182 0.45237 0.45378 Eigenvalues --- 0.45458 0.45898 0.45941 0.45991 0.46066 Eigenvalues --- 0.46105 0.46358 0.47046 0.47766 0.48425 Eigenvalues --- 0.48468 0.48592 0.48966 0.49035 0.49285 Eigenvalues --- 0.49607 0.50589 0.51258 0.51370 0.51992 Eigenvalues --- 0.52120 0.52637 0.52839 0.53228 0.54372 Eigenvalues --- 0.55373 0.58548 0.58839 0.65302 0.72097 Eigenvalues --- 0.75065 0.75865 0.78768 0.82654 0.83985 Eigenvalues --- 0.85870 0.88219 0.89824 0.90997 0.91261 Eigenvalues --- 0.91880 0.92404 0.93186 1.46772 2.60867 Eigenvalues --- 4.63955 5.66725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.11249346D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.19D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6300769694D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.48D-07 Info= 0 Equed=N FErr= 9.68D-12 BErr= 1.50D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.17460 0.00805 0.11002 -0.50781 0.10056 RFO-DIIS coefs: 0.21564 0.08586 -0.33848 0.16015 -0.00860 Iteration 1 RMS(Cart)= 0.00178306 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 ITry= 1 IFail=0 DXMaxC= 1.73D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95771 -0.00003 0.00022 -0.00018 0.00004 1.95775 R2 2.74691 -0.00002 -0.00007 -0.00000 -0.00007 2.74684 R3 2.58704 -0.00004 -0.00015 0.00004 -0.00011 2.58693 R4 2.06247 -0.00001 0.00002 -0.00003 -0.00001 2.06246 R5 2.92402 -0.00002 0.00008 -0.00007 0.00000 2.92403 R6 2.92980 0.00000 -0.00007 0.00003 -0.00004 2.92976 R7 2.07193 0.00000 -0.00000 0.00001 0.00001 2.07194 R8 2.07277 0.00001 -0.00004 0.00004 -0.00000 2.07276 R9 2.88922 0.00003 0.00008 -0.00010 -0.00002 2.88920 R10 2.06273 0.00000 -0.00002 0.00002 0.00000 2.06273 R11 2.06063 0.00000 -0.00000 0.00002 0.00001 2.06064 R12 3.48374 0.00001 0.00003 -0.00000 0.00003 3.48377 R13 3.44951 0.00000 0.00004 -0.00003 0.00002 3.44953 R14 4.80199 0.00004 -0.00059 0.00005 -0.00054 4.80145 R15 2.06591 0.00000 0.00000 -0.00000 0.00000 2.06591 R16 2.06393 0.00000 -0.00001 0.00001 -0.00000 2.06393 R17 2.06611 -0.00000 -0.00000 -0.00001 -0.00001 2.06610 R18 2.32720 0.00005 -0.00008 0.00007 -0.00000 2.32720 R19 2.57449 -0.00005 0.00016 -0.00013 0.00003 2.57453 R20 1.91948 -0.00001 0.00003 -0.00002 0.00002 1.91949 R21 2.76381 0.00001 -0.00001 0.00003 0.00002 2.76383 R22 2.59933 0.00000 0.00004 -0.00001 0.00003 2.59935 R23 2.06887 0.00000 -0.00001 0.00000 -0.00000 2.06887 R24 2.91688 -0.00002 0.00012 -0.00011 0.00000 2.91689 R25 2.90632 0.00002 -0.00007 0.00008 0.00001 2.90633 R26 2.06939 0.00000 -0.00001 0.00001 -0.00000 2.06939 R27 2.06736 0.00000 -0.00001 0.00001 -0.00000 2.06736 R28 3.46188 0.00001 -0.00002 0.00001 -0.00001 3.46187 R29 3.59412 -0.00004 -0.00003 -0.00013 -0.00016 3.59395 R30 2.33241 0.00001 0.00002 -0.00001 0.00001 2.33241 R31 2.54747 -0.00001 0.00000 -0.00001 -0.00000 2.54746 R32 1.91284 -0.00000 0.00005 -0.00002 0.00003 1.91287 R33 2.74472 -0.00000 0.00004 0.00001 0.00005 2.74477 R34 2.58520 0.00002 -0.00005 0.00006 0.00001 2.58521 R35 2.07079 0.00000 0.00001 0.00000 0.00001 2.07081 R36 2.90904 -0.00001 -0.00003 -0.00002 -0.00005 2.90899 R37 2.91037 -0.00000 0.00001 0.00000 0.00001 2.91038 R38 2.06766 0.00000 -0.00001 -0.00000 -0.00001 2.06764 R39 2.06581 0.00000 0.00001 0.00000 0.00001 2.06582 R40 3.48079 -0.00001 0.00002 -0.00001 0.00002 3.48081 R41 3.57569 -0.00001 -0.00004 0.00000 -0.00004 3.57565 R42 2.33698 0.00001 -0.00005 0.00002 -0.00003 2.33695 R43 2.56156 0.00000 0.00008 -0.00002 0.00006 2.56162 R44 1.93207 -0.00000 0.00003 -0.00001 0.00002 1.93208 R45 2.75804 0.00000 -0.00001 0.00002 0.00001 2.75805 R46 2.06795 0.00000 -0.00000 -0.00000 -0.00001 2.06795 R47 2.91300 -0.00001 0.00004 -0.00003 0.00000 2.91300 R48 2.92048 0.00001 0.00000 0.00002 0.00003 2.92050 R49 2.06209 0.00000 -0.00000 0.00001 0.00001 2.06210 R50 2.07568 0.00000 0.00000 0.00000 0.00001 2.07569 R51 2.82760 0.00000 0.00000 -0.00001 -0.00000 2.82759 R52 2.62402 0.00001 -0.00000 0.00001 0.00001 2.62403 R53 2.59450 -0.00001 0.00001 -0.00001 -0.00000 2.59449 R54 1.90669 0.00000 -0.00000 0.00000 -0.00000 1.90669 R55 2.57164 0.00000 0.00002 -0.00002 0.00000 2.57164 R56 2.04001 -0.00000 0.00000 -0.00000 -0.00000 2.04001 R57 2.49419 0.00001 0.00000 0.00001 0.00001 2.49420 R58 2.60663 -0.00000 -0.00001 0.00001 -0.00001 2.60663 R59 3.84777 0.00001 -0.00001 0.00015 0.00014 3.84791 R60 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R61 2.33213 0.00000 0.00002 -0.00001 0.00001 2.33213 R62 2.56829 0.00000 -0.00003 0.00002 -0.00000 2.56829 R63 3.82747 0.00001 0.00012 -0.00008 0.00004 3.82751 R64 3.85991 -0.00001 -0.00000 0.00003 0.00003 3.85994 R65 3.84325 -0.00001 0.00004 -0.00007 -0.00003 3.84322 R66 3.80963 0.00002 -0.00004 0.00010 0.00006 3.80969 R67 2.63853 -0.00000 -0.00003 0.00001 -0.00002 2.63851 R68 2.63328 -0.00001 0.00006 -0.00003 0.00003 2.63331 R69 2.06077 -0.00001 -0.00001 -0.00001 -0.00002 2.06075 R70 2.62100 0.00001 -0.00000 0.00002 0.00001 2.62102 R71 2.64566 0.00001 0.00001 -0.00001 -0.00000 2.64565 R72 2.04977 0.00000 -0.00001 0.00001 -0.00000 2.04976 R73 2.64117 0.00001 -0.00008 0.00005 -0.00003 2.64114 R74 2.63636 -0.00001 0.00008 -0.00006 0.00002 2.63638 R75 2.05088 -0.00000 0.00001 -0.00001 -0.00000 2.05087 R76 2.64357 -0.00001 0.00003 -0.00003 -0.00000 2.64357 R77 2.62402 0.00001 -0.00004 0.00004 -0.00001 2.62401 R78 2.05007 -0.00000 0.00001 -0.00001 0.00000 2.05007 R79 2.58911 0.00001 0.00002 0.00001 0.00003 2.58913 R80 2.59882 -0.00001 -0.00004 0.00000 -0.00004 2.59878 R81 2.76893 -0.00002 0.00006 -0.00004 0.00002 2.76895 R82 2.58559 0.00004 -0.00003 0.00004 0.00001 2.58560 R83 2.84489 0.00002 -0.00002 0.00001 -0.00001 2.84488 R84 2.76121 0.00001 0.00001 -0.00002 -0.00000 2.76120 R85 2.83823 0.00000 0.00000 -0.00000 0.00000 2.83823 R86 2.07184 -0.00000 0.00000 -0.00002 -0.00002 2.07182 R87 2.07232 0.00000 0.00001 -0.00000 0.00001 2.07233 R88 2.08071 -0.00000 0.00002 -0.00001 0.00001 2.08072 R89 2.92417 -0.00002 0.00007 -0.00003 0.00005 2.92422 R90 2.06916 -0.00000 -0.00000 -0.00000 -0.00001 2.06915 R91 2.07262 0.00000 -0.00001 0.00001 0.00000 2.07262 R92 2.92753 -0.00004 0.00004 -0.00002 0.00002 2.92755 R93 2.07494 0.00000 0.00001 -0.00000 0.00001 2.07495 R94 2.06717 -0.00000 -0.00000 -0.00001 -0.00001 2.06716 R95 2.35744 -0.00001 0.00002 -0.00002 0.00001 2.35744 R96 2.42742 -0.00003 -0.00002 0.00001 -0.00002 2.42741 R97 2.59035 0.00000 -0.00003 0.00001 -0.00002 2.59033 R98 2.58995 -0.00000 0.00004 -0.00001 0.00003 2.58998 R99 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-0.00038 0.81108 D420 2.85453 -0.00001 -0.00042 -0.00001 -0.00043 2.85410 D421 1.82342 0.00001 -0.00006 -0.00041 -0.00047 1.82294 D422 -2.36294 0.00000 -0.00016 -0.00049 -0.00065 -2.36359 D423 -0.32903 -0.00000 -0.00011 -0.00058 -0.00069 -0.32972 D424 -0.29475 0.00000 -0.00012 -0.00045 -0.00056 -0.29531 D425 1.80208 -0.00001 -0.00021 -0.00052 -0.00074 1.80134 D426 -2.44719 -0.00001 -0.00016 -0.00062 -0.00078 -2.44797 D427 -2.31301 0.00001 -0.00009 -0.00044 -0.00053 -2.31354 D428 -0.21618 -0.00000 -0.00019 -0.00051 -0.00070 -0.21688 D429 1.81773 -0.00000 -0.00013 -0.00061 -0.00075 1.81699 D430 -3.05134 -0.00000 0.00003 0.00057 0.00061 -3.05074 D431 0.09705 -0.00001 0.00009 0.00058 0.00067 0.09772 D432 1.10602 0.00000 0.00012 0.00066 0.00078 1.10680 D433 -2.02877 -0.00000 0.00017 0.00066 0.00084 -2.02793 D434 -0.87029 0.00001 0.00005 0.00073 0.00078 -0.86951 D435 2.27811 0.00000 0.00011 0.00074 0.00084 2.27895 D436 -3.05520 -0.00001 0.00251 -0.00039 0.00212 -3.05308 D437 -0.97086 0.00000 0.00258 -0.00019 0.00240 -0.96846 D438 1.10725 -0.00000 0.00258 -0.00027 0.00231 1.10955 D439 0.07777 -0.00000 0.00264 -0.00026 0.00238 0.08015 D440 2.16212 0.00001 0.00271 -0.00006 0.00265 2.16477 D441 -2.04296 0.00000 0.00270 -0.00014 0.00256 -2.04040 D442 -2.55616 0.00000 0.00251 -0.00011 0.00240 -2.55377 D443 -0.42731 0.00001 0.00251 -0.00005 0.00246 -0.42486 D444 1.67580 0.00001 0.00267 -0.00009 0.00258 1.67838 D445 0.58101 -0.00001 0.00259 -0.00043 0.00216 0.58317 D446 2.70985 -0.00000 0.00259 -0.00037 0.00222 2.71208 D447 -1.47022 -0.00000 0.00276 -0.00041 0.00235 -1.46787 D448 -1.44479 0.00001 0.00402 0.00071 0.00473 -1.44006 D449 0.65397 -0.00001 0.00390 0.00052 0.00443 0.65840 D450 2.76445 0.00001 0.00375 0.00065 0.00440 2.76885 D451 1.67292 0.00001 0.00409 0.00077 0.00486 1.67778 D452 -2.51150 -0.00001 0.00398 0.00058 0.00456 -2.50695 D453 -0.40102 0.00000 0.00383 0.00070 0.00453 -0.39649 Item Value Threshold Converged? Maximum Force 0.000140 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.017307 0.010000 NO RMS Displacement 0.001783 0.006667 YES Predicted change in Energy=-3.777379D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 2 00:14:34 2025, MaxMem= 4026531840 cpu: 8.3 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.700735 -1.583108 2.774318 2 1 0 16.333232 -2.137455 2.169386 3 6 0 14.911385 -0.572451 2.089957 4 1 0 14.404022 0.029967 2.845500 5 6 0 15.784290 0.293745 1.150827 6 1 0 16.109704 -0.354448 0.328578 7 1 0 15.146966 1.068072 0.706600 8 6 0 17.081791 0.877154 1.710875 9 1 0 17.569673 0.145177 2.357144 10 1 0 17.757247 1.086880 0.880911 11 16 0 17.029696 2.414396 2.727131 12 6 0 16.160813 3.544022 1.586464 13 1 0 15.112328 3.252339 1.482756 14 1 0 16.219972 4.541963 2.026332 15 1 0 16.649928 3.558089 0.608740 16 6 0 13.806553 -1.176431 1.185428 17 8 0 12.694338 -0.658181 1.080617 18 7 0 21.527823 10.753235 -0.003240 19 1 0 21.313266 10.678103 -0.993226 20 6 0 21.229512 9.542137 0.760514 21 1 0 20.242814 9.614129 1.229371 22 6 0 21.279643 8.320123 -0.181141 23 1 0 22.283761 8.228934 -0.608476 24 1 0 21.074159 7.408155 0.387123 25 16 0 20.100782 8.384828 -1.581898 26 6 0 22.217213 9.291846 1.912529 27 8 0 21.817666 8.715081 2.927962 28 7 0 21.308457 9.357745 6.152358 29 1 0 20.335873 9.319562 5.874391 30 6 0 21.780547 8.318526 7.050590 31 1 0 22.031850 8.752863 8.024772 32 6 0 20.719060 7.216095 7.216593 33 1 0 20.540180 6.718094 6.258908 34 1 0 21.097671 6.475729 7.926215 35 16 0 19.108520 7.897659 7.794918 36 6 0 23.090884 7.673152 6.562293 37 8 0 23.943210 7.293432 7.373889 38 7 0 23.209178 7.500720 5.222968 39 1 0 22.573650 7.980153 4.581423 40 6 0 24.433872 6.947149 4.653917 41 1 0 24.807689 6.213526 5.374732 42 6 0 24.195148 6.278384 3.285720 43 1 0 23.877656 7.041217 2.572950 44 1 0 25.166892 5.916724 2.923206 45 6 0 23.190608 5.169424 3.282306 46 7 0 23.501835 3.844672 3.558554 47 1 0 24.413634 3.477664 3.786500 48 6 0 22.365128 3.105225 3.444355 49 1 0 22.316945 2.037608 3.596843 50 7 0 21.345695 3.877756 3.118745 51 6 0 21.843836 5.159897 3.015664 52 1 0 21.204276 5.993268 2.769904 53 6 0 25.454556 8.103100 4.551745 54 8 0 25.647913 8.746374 3.516445 55 26 0 19.430746 3.234178 2.863805 56 6 0 20.380994 0.018451 3.595530 57 6 0 20.000417 2.629839 -0.447956 58 6 0 18.510329 6.461838 2.120992 59 6 0 18.879470 3.824948 6.168173 60 7 0 20.073255 1.643730 1.786759 61 6 0 20.313820 0.376047 2.247532 62 6 0 20.505774 -0.562894 1.139136 63 6 0 20.447589 0.188243 -0.003006 64 6 0 20.181016 1.561743 0.418227 65 6 0 20.565873 -0.299430 -1.418623 66 6 0 20.586404 -2.059520 1.280493 67 6 0 19.207072 -2.708882 1.545657 68 6 0 18.237075 -2.764937 0.339024 69 8 0 18.698807 -2.839579 -0.817481 70 8 0 16.993298 -2.781577 0.659575 71 7 0 19.285790 4.349813 1.158952 72 6 0 19.595258 3.925943 -0.107345 73 6 0 19.412830 4.992983 -1.065541 74 6 0 18.975724 6.088578 -0.347434 75 6 0 18.909614 5.662887 1.045990 76 6 0 19.666399 4.871744 -2.541634 77 6 0 18.616477 7.453743 -0.842364 78 6 0 17.517698 7.486684 -1.914099 79 7 0 18.758263 4.824386 3.938569 80 6 0 18.446491 6.074020 3.459597 81 6 0 18.074583 6.959405 4.544026 82 6 0 18.159361 6.211547 5.698850 83 6 0 18.603954 4.881783 5.294014 84 6 0 17.727041 8.410764 4.368872 85 6 0 17.897089 6.610931 7.118895 86 6 0 16.488193 7.161392 7.386103 87 7 0 19.600989 2.138178 4.547273 88 6 0 19.357446 2.567364 5.824453 89 6 0 19.688467 1.525422 6.790058 90 6 0 20.146057 0.452725 6.075319 91 6 0 20.064572 0.853203 4.665519 92 6 0 19.527242 1.661771 8.275171 93 6 0 20.646694 -0.869238 6.585220 94 6 0 19.708840 -2.079642 6.343701 95 6 0 20.161342 -3.045010 5.185633 96 8 0 19.349905 -3.961932 4.926428 97 8 0 21.283025 -2.804446 4.649678 98 1 0 20.084139 2.521327 8.675319 99 1 0 18.474541 1.803080 8.557785 100 1 0 19.884506 0.766352 8.792374 101 1 0 18.469156 8.916902 3.736543 102 1 0 16.748967 8.548866 3.885441 103 1 0 17.699878 8.936654 5.327092 104 1 0 20.522195 4.218196 -2.744387 105 1 0 18.805547 4.440970 -3.073540 106 1 0 19.885422 5.844975 -2.990594 107 1 0 20.114642 -1.295632 -1.495908 108 1 0 20.042759 0.360302 -2.121263 109 1 0 21.615392 -0.355359 -1.746858 110 1 0 19.646832 -2.688640 7.256240 111 1 0 18.683087 -1.753388 6.136410 112 1 0 16.282549 8.063158 6.802939 113 1 0 15.750840 6.401277 7.105869 114 1 0 16.353153 7.398657 8.448344 115 1 0 17.809423 6.935394 -2.812181 116 1 0 16.614850 7.015320 -1.510986 117 1 0 17.273848 8.516489 -2.202237 118 1 0 19.374204 -3.735954 1.896122 119 1 0 18.717182 -2.210831 2.387413 120 1 0 21.587258 -1.131914 6.083095 121 1 0 20.862832 -0.760968 7.656613 122 1 0 20.998813 -2.492785 0.363373 123 1 0 21.239929 -2.331262 2.118343 124 1 0 18.722495 3.996673 7.227781 125 1 0 18.224981 7.486816 1.906938 126 1 0 20.153643 2.428206 -1.502667 127 1 0 20.700571 -0.995452 3.838575 128 1 0 18.032527 5.741338 7.764119 129 1 0 18.285723 8.074512 -0.006550 130 6 0 15.287254 -2.111166 3.967714 131 8 0 14.383649 -1.619333 4.647549 132 6 0 16.029566 -3.372291 4.389031 133 1 0 15.563607 -3.757252 5.299475 134 1 0 15.960961 -4.129039 3.597596 135 1 0 17.101698 -3.222192 4.574273 136 7 0 14.187128 -2.276433 0.477447 137 1 0 15.171725 -2.571598 0.403055 138 1 0 13.534667 -2.592448 -0.226568 139 6 0 21.360129 11.995273 0.563569 140 8 0 21.237619 12.160714 1.769778 141 6 0 21.343948 13.157319 -0.420854 142 1 0 21.797041 14.029740 0.055267 143 1 0 21.870755 12.932393 -1.353866 144 1 0 20.304492 13.408583 -0.664149 145 7 0 23.503338 9.624505 1.683430 146 1 0 24.234272 9.393588 2.361310 147 1 0 23.740097 10.153744 0.857307 148 6 0 22.021728 10.511831 5.976724 149 8 0 23.157772 10.640320 6.429237 150 6 0 21.325986 11.590703 5.166159 151 1 0 21.445971 11.407482 4.093231 152 1 0 20.251720 11.635274 5.378413 153 1 0 21.783249 12.553498 5.404089 154 7 0 26.101381 8.360860 5.718909 155 1 0 25.665926 8.000632 6.569473 156 1 0 26.553422 9.265508 5.779759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336118 0.0149328 0.0133656 Leave Link 202 at Wed Apr 2 00:14:34 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.5237725550 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Apr 2 00:14:34 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75153 LenP2D= 218468. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1311 1317 1319 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Wed Apr 2 00:14:37 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 2 00:14:37 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= -0.000012 0.000137 -0.000749 Rot= 1.000000 0.000004 0.000010 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Apr 2 00:14:39 2025, MaxMem= 4026531840 cpu: 28.6 elap: 1.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88559387040 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88559387040 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.805 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=5.77D-04 OVMax= 6.33D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 1.00D+00 E= -5072.88561441113 Delta-E= -0.000020540730 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88561441113 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-01 0.107D+01 Coeff: -0.691D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.66D-07 MaxDP=1.15D-04 DE=-2.05D-05 OVMax= 1.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.95D-07 CP: 1.00D+00 1.08D+00 E= -5072.88561441233 Delta-E= -0.000000001193 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88561441233 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.692D+00 0.360D+00 Coeff: -0.524D-01 0.692D+00 0.360D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=8.44D-05 DE=-1.19D-09 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 1.09D+00 4.17D-01 E= -5072.88561465597 Delta-E= -0.000000243639 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88561465597 IErMin= 4 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-01 0.330D+00 0.253D+00 0.443D+00 Coeff: -0.262D-01 0.330D+00 0.253D+00 0.443D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=4.90D-05 DE=-2.44D-07 OVMax= 9.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.09D+00 5.00D-01 5.70D-01 E= -5072.88561466111 Delta-E= -0.000000005148 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88561466111 IErMin= 4 ErrMin= 6.12D-06 ErrMax= 8.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-08 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.130D+00 0.149D+00 0.441D+00 0.290D+00 Coeff: -0.110D-01 0.130D+00 0.149D+00 0.441D+00 0.290D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.15D-05 DE=-5.15D-09 OVMax= 4.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.46D-08 CP: 1.00D+00 1.09D+00 5.07D-01 6.73D-01 4.41D-01 E= -5072.88561468428 Delta-E= -0.000000023163 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88561468428 IErMin= 6 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.355D-01 0.637D-01 0.249D+00 0.224D+00 0.432D+00 Coeff: -0.336D-02 0.355D-01 0.637D-01 0.249D+00 0.224D+00 0.432D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=1.10D-05 DE=-2.32D-08 OVMax= 3.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.09D+00 5.02D-01 7.49D-01 4.59D-01 CP: 5.52D-01 E= -5072.88561468600 Delta-E= -0.000000001724 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88561468600 IErMin= 7 ErrMin= 7.27D-07 ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03-0.263D-02 0.163D-01 0.990D-01 0.115D+00 0.355D+00 Coeff-Com: 0.418D+00 Coeff: -0.128D-03-0.263D-02 0.163D-01 0.990D-01 0.115D+00 0.355D+00 Coeff: 0.418D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=5.87D-06 DE=-1.72D-09 OVMax= 1.77D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.09D+00 5.14D-01 7.39D-01 5.11D-01 CP: 7.44D-01 6.33D-01 E= -5072.88561468818 Delta-E= -0.000000002183 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88561468818 IErMin= 8 ErrMin= 2.78D-07 ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-11 BMatP= 7.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-03-0.115D-01-0.564D-02 0.356D-02 0.211D-01 0.134D+00 Coeff-Com: 0.287D+00 0.571D+00 Coeff: 0.802D-03-0.115D-01-0.564D-02 0.356D-02 0.211D-01 0.134D+00 Coeff: 0.287D+00 0.571D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=6.35D-06 DE=-2.18D-09 OVMax= 9.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.74D-09 CP: 1.00D+00 1.09D+00 5.14D-01 7.54D-01 5.24D-01 CP: 8.03D-01 8.99D-01 1.13D+00 E= -5072.88561468897 Delta-E= -0.000000000789 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -5072.88561468897 IErMin= 9 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 9.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.502D-02-0.801D-02-0.291D-01-0.262D-01-0.417D-01 Coeff-Com: 0.153D-01 0.296D+00 0.798D+00 Coeff: 0.447D-03-0.502D-02-0.801D-02-0.291D-01-0.262D-01-0.417D-01 Coeff: 0.153D-01 0.296D+00 0.798D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=7.16D-06 DE=-7.89D-10 OVMax= 9.94D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.77D-09 CP: 1.00D+00 1.09D+00 5.16D-01 7.62D-01 5.46D-01 CP: 8.92D-01 1.08D+00 1.59D+00 1.15D+00 E= -5072.88561468911 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88561468911 IErMin=10 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.364D-02-0.347D-02-0.303D-01-0.406D-01-0.137D+00 Coeff-Com: -0.196D+00-0.136D+00 0.771D+00 0.769D+00 Coeff: -0.147D-03 0.364D-02-0.347D-02-0.303D-01-0.406D-01-0.137D+00 Coeff: -0.196D+00-0.136D+00 0.771D+00 0.769D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=8.66D-06 DE=-1.38D-10 OVMax= 1.16D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.89D-09 CP: 1.00D+00 1.09D+00 5.18D-01 7.73D-01 5.66D-01 CP: 9.87D-01 1.30D+00 2.10D+00 1.92D+00 7.95D-01 E= -5072.88561468869 Delta-E= 0.000000000418 Rises=F Damp=F DIIS: error= 8.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -5072.88561468911 IErMin=11 ErrMin= 8.63D-08 ErrMax= 8.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.480D-02-0.118D-03-0.152D-01-0.245D-01-0.994D-01 Coeff-Com: -0.167D+00-0.214D+00 0.364D+00 0.638D+00 0.514D+00 Coeff: -0.275D-03 0.480D-02-0.118D-03-0.152D-01-0.245D-01-0.994D-01 Coeff: -0.167D+00-0.214D+00 0.364D+00 0.638D+00 0.514D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=4.01D-06 DE= 4.18D-10 OVMax= 4.88D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.54D-09 CP: 1.00D+00 1.09D+00 5.19D-01 7.77D-01 5.75D-01 CP: 1.02D+00 1.41D+00 2.35D+00 2.14D+00 1.23D+00 CP: 5.85D-01 E= -5072.88561468944 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88561468944 IErMin=12 ErrMin= 4.08D-08 ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 9.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.272D-02 0.742D-03-0.407D-02-0.862D-02-0.415D-01 Coeff-Com: -0.782D-01-0.127D+00 0.872D-01 0.291D+00 0.378D+00 0.500D+00 Coeff: -0.170D-03 0.272D-02 0.742D-03-0.407D-02-0.862D-02-0.415D-01 Coeff: -0.782D-01-0.127D+00 0.872D-01 0.291D+00 0.378D+00 0.500D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=1.39D-06 DE=-7.49D-10 OVMax= 1.67D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.30D-09 CP: 1.00D+00 1.09D+00 5.20D-01 7.79D-01 5.78D-01 CP: 1.03D+00 1.43D+00 2.42D+00 2.26D+00 1.24D+00 CP: 8.34D-01 7.21D-01 E= -5072.88561468969 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.61D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -5072.88561468969 IErMin=13 ErrMin= 1.61D-08 ErrMax= 1.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.603D-03 0.538D-03 0.121D-02 0.456D-03-0.218D-02 Coeff-Com: -0.987D-02-0.313D-01-0.381D-01 0.327D-01 0.129D+00 0.361D+00 Coeff-Com: 0.556D+00 Coeff: -0.448D-04 0.603D-03 0.538D-03 0.121D-02 0.456D-03-0.218D-02 Coeff: -0.987D-02-0.313D-01-0.381D-01 0.327D-01 0.129D+00 0.361D+00 Coeff: 0.556D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.36D-09 MaxDP=6.10D-07 DE=-2.51D-10 OVMax= 7.72D-07 SCF Done: E(RB3LYP) = -5072.88561469 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0158 KE= 4.994056456000D+03 PE=-4.950043200103D+04 EE= 2.067496615778D+04 Leave Link 502 at Wed Apr 2 00:19:32 2025, MaxMem= 4026531840 cpu: 5269.0 elap: 293.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Apr 2 00:19:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75153 LenP2D= 218468. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Apr 2 00:19:33 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 2 00:19:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Apr 2 00:20:52 2025, MaxMem= 4026531840 cpu: 1420.2 elap: 79.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89935479D+01 9.85028249D-01-1.31959376D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000041468 -0.000017136 -0.000068854 2 1 -0.000029802 0.000002238 0.000027696 3 6 -0.000031090 0.000029509 -0.000009930 4 1 -0.000000091 -0.000009192 0.000003630 5 6 0.000032049 -0.000008599 0.000011908 6 1 -0.000005298 0.000002224 -0.000008889 7 1 -0.000002146 0.000000696 -0.000004444 8 6 -0.000029658 -0.000012346 0.000000284 9 1 0.000000417 0.000002200 0.000008508 10 1 -0.000003492 -0.000001671 0.000005168 11 16 -0.000009671 0.000018891 0.000009297 12 6 0.000002164 0.000003305 -0.000000158 13 1 0.000000508 -0.000000046 0.000001796 14 1 -0.000000413 0.000000407 0.000000734 15 1 -0.000001489 0.000000776 0.000001638 16 6 0.000042342 -0.000081495 -0.000010091 17 8 -0.000030968 0.000037690 -0.000007279 18 7 -0.000007722 0.000002714 -0.000004101 19 1 0.000008077 0.000002629 0.000004605 20 6 -0.000004484 -0.000024394 -0.000014579 21 1 0.000003691 0.000004835 0.000004208 22 6 0.000004214 0.000021647 0.000002486 23 1 0.000000608 -0.000003647 -0.000001045 24 1 -0.000000205 -0.000005308 -0.000002242 25 16 -0.000022072 -0.000013586 0.000012545 26 6 0.000004145 0.000007122 0.000014241 27 8 0.000000741 -0.000004429 0.000003174 28 7 -0.000021314 -0.000026374 -0.000016374 29 1 -0.000000280 0.000005351 0.000008194 30 6 0.000001939 0.000001060 -0.000001454 31 1 0.000000532 -0.000001712 -0.000000632 32 6 0.000007577 0.000002758 0.000004521 33 1 0.000000665 0.000001058 -0.000000064 34 1 0.000000962 0.000000659 -0.000000096 35 16 0.000001712 -0.000004332 -0.000012370 36 6 -0.000003515 0.000019950 -0.000018775 37 8 0.000006869 -0.000009801 0.000000408 38 7 0.000007259 0.000007743 0.000007080 39 1 0.000000838 -0.000006933 0.000004361 40 6 -0.000007980 -0.000006747 -0.000001428 41 1 0.000001487 0.000001016 0.000001120 42 6 -0.000004665 -0.000002219 0.000008021 43 1 0.000002008 0.000000843 -0.000002621 44 1 0.000000932 0.000000900 -0.000001516 45 6 -0.000000978 0.000005101 0.000001218 46 7 -0.000002260 -0.000006788 -0.000007419 47 1 0.000001230 0.000000320 0.000000049 48 6 0.000000211 -0.000002309 0.000012691 49 1 0.000000653 0.000000210 -0.000002056 50 7 0.000006557 0.000019420 -0.000017763 51 6 0.000009468 -0.000003784 0.000003704 52 1 -0.000001320 0.000000091 -0.000003940 53 6 -0.000007776 0.000007653 -0.000011645 54 8 -0.000002341 -0.000001423 0.000002262 55 26 -0.000021243 -0.000015414 -0.000018314 56 6 -0.000002114 0.000009907 0.000011773 57 6 -0.000001112 0.000003694 0.000004154 58 6 -0.000008112 -0.000000035 0.000029636 59 6 -0.000005926 0.000022510 0.000007360 60 7 0.000000483 -0.000000035 0.000019301 61 6 0.000010841 -0.000004481 -0.000017851 62 6 -0.000009310 -0.000002913 0.000017852 63 6 -0.000004137 0.000020103 -0.000009164 64 6 0.000008951 -0.000010128 -0.000008226 65 6 0.000015761 -0.000004941 0.000002530 66 6 -0.000010247 0.000003883 -0.000005404 67 6 0.000010366 -0.000005643 0.000001139 68 6 0.000004452 -0.000015833 -0.000002306 69 8 -0.000006189 0.000012567 0.000003485 70 8 -0.000000029 0.000017291 0.000035714 71 7 0.000016830 0.000005252 0.000011684 72 6 -0.000010043 0.000000232 -0.000002913 73 6 0.000007043 -0.000011379 0.000000164 74 6 -0.000002656 -0.000017472 0.000004909 75 6 -0.000005506 0.000005251 -0.000026669 76 6 -0.000004140 0.000006754 0.000000146 77 6 0.000030341 0.000032610 -0.000014945 78 6 -0.000007248 -0.000001940 0.000000164 79 7 -0.000016019 -0.000003207 -0.000002355 80 6 0.000025803 -0.000024560 -0.000034029 81 6 -0.000016513 0.000007288 0.000027433 82 6 0.000008005 0.000019361 -0.000019610 83 6 0.000001616 -0.000018400 0.000007276 84 6 0.000014058 0.000004635 -0.000006078 85 6 -0.000006034 0.000002473 0.000010614 86 6 0.000002347 0.000002805 -0.000004681 87 7 0.000022363 0.000035769 0.000016821 88 6 0.000007387 -0.000024913 -0.000021038 89 6 -0.000008223 0.000009709 0.000008629 90 6 -0.000005244 0.000004139 -0.000010694 91 6 0.000002186 -0.000042759 0.000004503 92 6 0.000000963 -0.000002039 0.000001087 93 6 -0.000003371 -0.000012946 0.000004524 94 6 -0.000003678 0.000012130 -0.000018009 95 6 -0.000000378 -0.000009631 0.000001428 96 8 0.000002399 0.000008446 0.000005488 97 8 0.000001385 0.000008509 0.000003123 98 1 -0.000001088 0.000000141 -0.000000563 99 1 -0.000000086 0.000000244 0.000000473 100 1 -0.000000443 0.000001340 -0.000000461 101 1 -0.000002026 -0.000005031 0.000000813 102 1 -0.000000097 0.000001140 0.000001722 103 1 -0.000006449 -0.000001199 0.000002770 104 1 0.000001842 -0.000000637 -0.000001636 105 1 0.000000682 -0.000003235 0.000001479 106 1 -0.000001409 -0.000003081 0.000001040 107 1 -0.000004234 0.000004915 -0.000006656 108 1 -0.000008713 -0.000001277 0.000003225 109 1 -0.000003002 0.000000788 0.000001834 110 1 0.000003880 -0.000003075 0.000005879 111 1 -0.000000353 -0.000002871 0.000005974 112 1 0.000000292 0.000000225 0.000001318 113 1 -0.000000866 -0.000000304 0.000001493 114 1 0.000000617 -0.000000085 -0.000000693 115 1 0.000001069 -0.000001115 -0.000000230 116 1 0.000001521 -0.000000219 -0.000000066 117 1 0.000000347 -0.000001112 -0.000000863 118 1 -0.000007721 0.000000945 0.000005265 119 1 -0.000000377 -0.000003253 -0.000001064 120 1 0.000003418 0.000000675 0.000002636 121 1 -0.000000451 0.000002184 -0.000000122 122 1 0.000007349 0.000000220 0.000002016 123 1 -0.000000045 -0.000002314 -0.000000833 124 1 -0.000000332 -0.000002456 -0.000002101 125 1 0.000001720 0.000000493 -0.000000255 126 1 0.000001313 -0.000003202 -0.000003416 127 1 -0.000000270 0.000002948 -0.000002246 128 1 -0.000004181 0.000000099 -0.000002474 129 1 -0.000000067 -0.000002757 0.000003010 130 6 -0.000005118 0.000005728 0.000017638 131 8 0.000012065 0.000002129 -0.000010149 132 6 -0.000012361 -0.000020895 -0.000008420 133 1 0.000002595 0.000003318 -0.000001385 134 1 0.000001968 0.000003741 0.000001120 135 1 0.000004452 0.000004095 0.000000986 136 7 -0.000030658 0.000044849 0.000016746 137 1 0.000042909 -0.000011934 -0.000001849 138 1 -0.000014563 0.000002813 0.000003398 139 6 -0.000001708 -0.000001238 -0.000008150 140 8 0.000001553 -0.000001751 0.000001708 141 6 0.000004876 -0.000007255 0.000001155 142 1 0.000001017 0.000001202 -0.000001980 143 1 -0.000001118 0.000002455 -0.000001348 144 1 -0.000000236 0.000000441 0.000002995 145 7 0.000000100 -0.000008927 -0.000006806 146 1 0.000001845 -0.000000601 0.000002621 147 1 0.000000598 0.000002210 0.000000503 148 6 0.000010802 0.000050753 0.000017724 149 8 -0.000003798 -0.000016509 -0.000009096 150 6 0.000018525 0.000014611 0.000027569 151 1 -0.000010478 -0.000009696 -0.000013738 152 1 -0.000003236 -0.000009608 -0.000011579 153 1 0.000000910 -0.000007730 -0.000003224 154 7 0.000001784 -0.000000609 0.000011452 155 1 0.000000661 -0.000004668 0.000002856 156 1 -0.000001628 0.000000548 -0.000002446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081495 RMS 0.000012117 Leave Link 716 at Wed Apr 2 00:20:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077804 RMS 0.000014092 Search for a local minimum. Step number 95 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14092D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 DE= -4.11D-07 DEPred=-3.78D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.74D-02 DXMaxT set to 1.07D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 -1 ITU= -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00042 0.00082 0.00090 0.00115 0.00138 Eigenvalues --- 0.00163 0.00233 0.00259 0.00267 0.00283 Eigenvalues --- 0.00306 0.00400 0.00421 0.00456 0.00458 Eigenvalues --- 0.00521 0.00556 0.00589 0.00651 0.00692 Eigenvalues --- 0.00706 0.00744 0.00762 0.00785 0.00804 Eigenvalues --- 0.00849 0.00877 0.00939 0.01046 0.01087 Eigenvalues --- 0.01125 0.01219 0.01245 0.01283 0.01338 Eigenvalues --- 0.01361 0.01383 0.01407 0.01420 0.01445 Eigenvalues --- 0.01496 0.01500 0.01529 0.01542 0.01568 Eigenvalues --- 0.01601 0.01616 0.01629 0.01666 0.01685 Eigenvalues --- 0.01754 0.01776 0.01815 0.01872 0.01916 Eigenvalues --- 0.01946 0.01957 0.01966 0.01984 0.01994 Eigenvalues --- 0.02011 0.02019 0.02067 0.02069 0.02080 Eigenvalues --- 0.02091 0.02139 0.02148 0.02169 0.02188 Eigenvalues --- 0.02206 0.02235 0.02270 0.02300 0.02369 Eigenvalues --- 0.02423 0.02473 0.02494 0.02614 0.02704 Eigenvalues --- 0.02837 0.02888 0.02929 0.03006 0.03110 Eigenvalues --- 0.03208 0.03348 0.03363 0.03472 0.03611 Eigenvalues --- 0.03667 0.03715 0.03796 0.03810 0.03919 Eigenvalues --- 0.04064 0.04145 0.04287 0.04399 0.04411 Eigenvalues --- 0.04611 0.04676 0.04762 0.04796 0.04843 Eigenvalues --- 0.04889 0.05002 0.05040 0.05050 0.05080 Eigenvalues --- 0.05179 0.05215 0.05332 0.05351 0.05355 Eigenvalues --- 0.05420 0.05486 0.05597 0.05670 0.05675 Eigenvalues --- 0.05684 0.05710 0.05750 0.05809 0.05838 Eigenvalues --- 0.05969 0.06027 0.06136 0.06261 0.06471 Eigenvalues --- 0.06629 0.06710 0.06811 0.06860 0.06980 Eigenvalues --- 0.07002 0.07015 0.07023 0.07071 0.07073 Eigenvalues --- 0.07089 0.07180 0.07181 0.07185 0.07209 Eigenvalues --- 0.07252 0.07324 0.07447 0.07486 0.07511 Eigenvalues --- 0.07591 0.07821 0.07949 0.08023 0.08314 Eigenvalues --- 0.08664 0.09015 0.09297 0.09324 0.09666 Eigenvalues --- 0.09788 0.09891 0.09943 0.10007 0.10462 Eigenvalues --- 0.10502 0.10917 0.11242 0.11619 0.11679 Eigenvalues --- 0.11763 0.12238 0.12710 0.12965 0.13103 Eigenvalues --- 0.13371 0.13581 0.13663 0.13721 0.13809 Eigenvalues --- 0.14044 0.14277 0.14323 0.14710 0.15278 Eigenvalues --- 0.15339 0.15408 0.15667 0.15705 0.15808 Eigenvalues --- 0.15845 0.15891 0.15912 0.15946 0.15968 Eigenvalues --- 0.15973 0.15979 0.15985 0.15992 0.15994 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16007 0.16009 0.16015 Eigenvalues --- 0.16023 0.16025 0.16028 0.16051 0.16062 Eigenvalues --- 0.16065 0.16115 0.16122 0.16147 0.16183 Eigenvalues --- 0.16233 0.16335 0.16361 0.16452 0.16490 Eigenvalues --- 0.16633 0.16968 0.17290 0.17621 0.17837 Eigenvalues --- 0.18107 0.18447 0.18525 0.18854 0.18952 Eigenvalues --- 0.19091 0.19182 0.19385 0.19777 0.20081 Eigenvalues --- 0.20195 0.20521 0.20670 0.20938 0.21314 Eigenvalues --- 0.21662 0.21921 0.22467 0.22556 0.22690 Eigenvalues --- 0.22875 0.22944 0.23066 0.23150 0.23221 Eigenvalues --- 0.23509 0.23566 0.23615 0.23690 0.23728 Eigenvalues --- 0.23797 0.23973 0.24055 0.24228 0.24289 Eigenvalues --- 0.24343 0.24454 0.24494 0.24682 0.24730 Eigenvalues --- 0.24743 0.24852 0.24883 0.24887 0.24907 Eigenvalues --- 0.24924 0.24961 0.24980 0.24990 0.24995 Eigenvalues --- 0.25009 0.25066 0.25107 0.25215 0.25344 Eigenvalues --- 0.25434 0.25475 0.25926 0.26369 0.26458 Eigenvalues --- 0.26651 0.27114 0.27472 0.27533 0.27766 Eigenvalues --- 0.27877 0.28135 0.28335 0.28476 0.28527 Eigenvalues --- 0.28640 0.28760 0.28796 0.29007 0.29658 Eigenvalues --- 0.29939 0.30204 0.30571 0.30668 0.30870 Eigenvalues --- 0.31372 0.31653 0.31844 0.31894 0.32059 Eigenvalues --- 0.32401 0.32447 0.32491 0.32518 0.32743 Eigenvalues --- 0.32835 0.33294 0.33357 0.33697 0.33774 Eigenvalues --- 0.33867 0.33876 0.33900 0.33907 0.33947 Eigenvalues --- 0.33952 0.33964 0.33978 0.33994 0.34010 Eigenvalues --- 0.34023 0.34066 0.34105 0.34146 0.34158 Eigenvalues --- 0.34168 0.34188 0.34212 0.34225 0.34239 Eigenvalues --- 0.34252 0.34270 0.34285 0.34332 0.34335 Eigenvalues --- 0.34346 0.34355 0.34363 0.34372 0.34377 Eigenvalues --- 0.34408 0.34410 0.34418 0.34424 0.34439 Eigenvalues --- 0.34450 0.34455 0.34461 0.34476 0.34497 Eigenvalues --- 0.34518 0.34531 0.34553 0.34568 0.34594 Eigenvalues --- 0.34604 0.34660 0.34679 0.34702 0.34729 Eigenvalues --- 0.34761 0.34823 0.34879 0.34978 0.35145 Eigenvalues --- 0.35295 0.35359 0.35570 0.35593 0.35652 Eigenvalues --- 0.35707 0.36142 0.36302 0.36375 0.37053 Eigenvalues --- 0.37416 0.37587 0.38122 0.38712 0.39153 Eigenvalues --- 0.39405 0.39597 0.40876 0.41030 0.41729 Eigenvalues --- 0.41906 0.42218 0.42988 0.43842 0.44184 Eigenvalues --- 0.44437 0.44692 0.45182 0.45234 0.45379 Eigenvalues --- 0.45458 0.45902 0.45943 0.46003 0.46101 Eigenvalues --- 0.46247 0.46399 0.47228 0.47767 0.48419 Eigenvalues --- 0.48520 0.48633 0.48939 0.49038 0.49273 Eigenvalues --- 0.49587 0.50409 0.51275 0.51365 0.52112 Eigenvalues --- 0.52178 0.52728 0.52905 0.53127 0.54416 Eigenvalues --- 0.55348 0.58544 0.59267 0.65423 0.73198 Eigenvalues --- 0.75804 0.76019 0.79398 0.82647 0.84619 Eigenvalues --- 0.86736 0.88231 0.89848 0.91127 0.91170 Eigenvalues --- 0.91901 0.92419 0.93190 1.46619 2.44760 Eigenvalues --- 4.60375 6.19464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.61702159D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.11D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4828863676D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.14D-07 Info= 0 Equed=N FErr= 2.41D-12 BErr= 9.80D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.43496 -0.15786 -0.32756 0.03859 -0.10013 RFO-DIIS coefs: 0.11649 0.06842 -0.10229 0.00830 0.02108 Iteration 1 RMS(Cart)= 0.00149620 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ITry= 1 IFail=0 DXMaxC= 1.38D-02 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95775 -0.00004 0.00003 -0.00007 -0.00004 1.95772 R2 2.74684 0.00000 -0.00001 -0.00000 -0.00001 2.74683 R3 2.58693 -0.00000 -0.00006 0.00002 -0.00004 2.58689 R4 2.06246 -0.00000 -0.00001 0.00000 -0.00001 2.06245 R5 2.92403 -0.00003 0.00000 0.00002 0.00002 2.92405 R6 2.92976 -0.00000 -0.00005 0.00001 -0.00004 2.92971 R7 2.07194 0.00000 -0.00000 0.00001 0.00001 2.07195 R8 2.07276 0.00000 0.00000 -0.00000 -0.00000 2.07276 R9 2.88920 0.00001 -0.00002 -0.00003 -0.00005 2.88915 R10 2.06273 0.00000 -0.00000 0.00001 0.00001 2.06274 R11 2.06064 -0.00001 0.00000 -0.00002 -0.00002 2.06062 R12 3.48377 0.00004 0.00005 0.00000 0.00006 3.48382 R13 3.44953 -0.00000 0.00002 -0.00001 0.00001 3.44954 R14 4.80145 0.00002 -0.00027 0.00017 -0.00010 4.80135 R15 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R16 2.06393 0.00000 -0.00000 0.00000 0.00000 2.06393 R17 2.06610 -0.00000 -0.00001 -0.00000 -0.00001 2.06609 R18 2.32720 0.00004 0.00000 0.00004 0.00004 2.32724 R19 2.57453 -0.00004 0.00003 -0.00006 -0.00003 2.57449 R20 1.91949 -0.00001 0.00000 -0.00001 -0.00001 1.91949 R21 2.76383 0.00000 0.00001 -0.00000 0.00001 2.76384 R22 2.59935 -0.00001 0.00001 -0.00002 -0.00001 2.59935 R23 2.06887 -0.00000 -0.00000 -0.00000 -0.00000 2.06887 R24 2.91689 -0.00001 0.00001 -0.00004 -0.00003 2.91685 R25 2.90633 0.00002 0.00001 0.00002 0.00003 2.90636 R26 2.06939 0.00000 0.00000 0.00000 0.00000 2.06939 R27 2.06736 0.00000 -0.00000 0.00001 0.00001 2.06737 R28 3.46187 0.00001 0.00001 -0.00001 -0.00000 3.46187 R29 3.59395 -0.00003 -0.00017 -0.00007 -0.00024 3.59372 R30 2.33241 0.00000 0.00000 -0.00000 -0.00000 2.33241 R31 2.54746 0.00000 0.00001 -0.00000 0.00000 2.54747 R32 1.91287 -0.00000 0.00003 -0.00001 0.00002 1.91289 R33 2.74477 0.00000 0.00004 0.00001 0.00005 2.74482 R34 2.58521 0.00002 0.00004 0.00001 0.00005 2.58526 R35 2.07081 -0.00000 0.00000 0.00001 0.00001 2.07082 R36 2.90899 -0.00001 -0.00004 0.00000 -0.00004 2.90895 R37 2.91038 -0.00000 -0.00000 -0.00000 -0.00001 2.91037 R38 2.06764 -0.00000 -0.00001 -0.00001 -0.00001 2.06763 R39 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R40 3.48081 -0.00001 0.00002 -0.00000 0.00002 3.48082 R41 3.57565 -0.00000 -0.00001 0.00001 -0.00000 3.57565 R42 2.33695 0.00001 -0.00002 0.00001 -0.00001 2.33695 R43 2.56162 -0.00002 0.00003 -0.00003 0.00000 2.56162 R44 1.93208 -0.00001 0.00001 -0.00001 -0.00000 1.93208 R45 2.75805 -0.00001 -0.00000 -0.00001 -0.00002 2.75803 R46 2.06795 0.00000 -0.00001 0.00000 -0.00000 2.06794 R47 2.91300 -0.00000 0.00001 -0.00001 0.00000 2.91300 R48 2.92050 -0.00001 0.00001 -0.00001 -0.00001 2.92050 R49 2.06210 0.00000 0.00001 -0.00000 0.00001 2.06211 R50 2.07569 0.00000 0.00001 0.00000 0.00001 2.07570 R51 2.82759 0.00000 -0.00001 -0.00000 -0.00001 2.82758 R52 2.62403 0.00001 0.00001 0.00000 0.00001 2.62404 R53 2.59449 -0.00001 -0.00000 0.00000 -0.00000 2.59449 R54 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 R55 2.57164 0.00000 -0.00000 -0.00000 -0.00001 2.57164 R56 2.04001 -0.00000 -0.00000 -0.00000 -0.00000 2.04001 R57 2.49420 0.00000 0.00001 0.00000 0.00001 2.49421 R58 2.60663 -0.00000 -0.00000 -0.00001 -0.00001 2.60662 R59 3.84791 0.00001 0.00006 0.00008 0.00015 3.84806 R60 2.03875 0.00000 0.00000 0.00000 0.00000 2.03876 R61 2.33213 -0.00000 0.00001 -0.00000 0.00000 2.33214 R62 2.56829 0.00001 0.00001 0.00001 0.00002 2.56830 R63 3.82751 -0.00002 0.00003 -0.00003 0.00000 3.82751 R64 3.85994 -0.00001 0.00001 0.00000 0.00002 3.85995 R65 3.84322 -0.00001 -0.00004 -0.00003 -0.00006 3.84315 R66 3.80969 0.00002 0.00005 0.00003 0.00008 3.80977 R67 2.63851 0.00000 -0.00001 0.00002 0.00002 2.63853 R68 2.63331 -0.00002 0.00002 -0.00001 0.00001 2.63332 R69 2.06075 -0.00000 -0.00001 -0.00000 -0.00001 2.06075 R70 2.62102 0.00001 0.00000 -0.00000 0.00000 2.62102 R71 2.64565 0.00001 -0.00000 -0.00001 -0.00001 2.64564 R72 2.04976 0.00000 0.00000 0.00000 0.00000 2.04977 R73 2.64114 0.00001 -0.00003 0.00001 -0.00002 2.64113 R74 2.63638 -0.00002 0.00002 -0.00003 -0.00002 2.63637 R75 2.05087 0.00000 -0.00000 0.00001 0.00000 2.05088 R76 2.64357 -0.00001 0.00000 -0.00002 -0.00002 2.64354 R77 2.62401 0.00001 0.00000 0.00003 0.00003 2.62404 R78 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R79 2.58913 -0.00000 0.00001 0.00000 0.00001 2.58914 R80 2.59878 -0.00000 -0.00002 0.00002 0.00000 2.59878 R81 2.76895 -0.00004 0.00001 0.00001 0.00002 2.76896 R82 2.58560 0.00003 0.00002 0.00000 0.00002 2.58562 R83 2.84488 -0.00001 -0.00002 0.00002 -0.00000 2.84488 R84 2.76120 -0.00000 -0.00002 -0.00002 -0.00004 2.76116 R85 2.83823 0.00000 0.00001 -0.00001 -0.00000 2.83823 R86 2.07182 -0.00000 -0.00000 -0.00001 -0.00002 2.07180 R87 2.07233 0.00000 0.00001 0.00001 0.00001 2.07234 R88 2.08072 -0.00000 0.00001 -0.00001 -0.00001 2.08071 R89 2.92422 0.00000 0.00002 0.00000 0.00002 2.92424 R90 2.06915 0.00000 -0.00000 0.00000 0.00000 2.06915 R91 2.07262 -0.00000 0.00000 -0.00000 -0.00000 2.07262 R92 2.92755 -0.00003 0.00002 -0.00001 0.00001 2.92756 R93 2.07495 -0.00000 0.00001 -0.00000 0.00000 2.07495 R94 2.06716 -0.00000 -0.00002 -0.00000 -0.00002 2.06714 R95 2.35744 -0.00001 0.00000 -0.00001 -0.00000 2.35744 R96 2.42741 0.00001 -0.00001 0.00001 -0.00000 2.42740 R97 2.59033 0.00001 -0.00002 0.00000 -0.00002 2.59031 R98 2.58998 -0.00001 0.00003 -0.00000 0.00003 2.59001 R99 2.73194 0.00000 0.00002 -0.00002 0.00001 2.73195 R100 2.60965 0.00001 -0.00001 0.00001 -0.00000 2.60965 R101 2.83953 -0.00000 0.00000 -0.00001 -0.00000 2.83952 R102 2.75616 -0.00002 -0.00002 -0.00001 -0.00003 2.75613 R103 2.82682 0.00000 0.00004 0.00002 0.00007 2.82689 R104 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 R105 2.07832 0.00000 -0.00000 0.00000 0.00000 2.07832 R106 2.06726 -0.00000 0.00000 -0.00001 -0.00001 2.06725 R107 2.90122 0.00000 0.00003 0.00000 0.00003 2.90125 R108 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R109 2.06627 0.00000 -0.00000 0.00000 0.00000 2.06627 R110 2.06993 -0.00000 -0.00001 -0.00000 -0.00001 2.06993 R111 2.07266 -0.00000 0.00000 -0.00000 0.00000 2.07267 R112 2.59671 -0.00001 -0.00001 -0.00001 -0.00002 2.59669 R113 2.58025 0.00000 0.00001 0.00001 0.00002 2.58026 R114 2.73731 0.00002 0.00001 0.00002 0.00003 2.73734 R115 2.60487 -0.00002 -0.00002 -0.00001 -0.00003 2.60484 R116 2.83957 -0.00000 0.00001 -0.00001 -0.00000 2.83956 R117 2.75785 0.00001 -0.00002 0.00002 0.00001 2.75786 R118 2.83133 0.00000 0.00001 0.00000 0.00001 2.83134 R119 2.07591 -0.00000 -0.00001 -0.00000 -0.00001 2.07589 R120 2.07819 -0.00000 -0.00001 0.00001 -0.00001 2.07818 R121 2.06619 0.00000 0.00000 -0.00000 -0.00000 2.06619 R122 2.90268 -0.00000 -0.00001 0.00001 -0.00001 2.90267 R123 2.06218 -0.00000 0.00000 -0.00000 0.00000 2.06218 R124 2.06625 -0.00000 0.00000 -0.00001 -0.00000 2.06625 R125 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R126 2.07258 -0.00000 0.00000 0.00000 0.00000 2.07258 R127 2.58741 -0.00001 0.00000 -0.00003 -0.00003 2.58738 R128 2.59110 0.00001 -0.00003 0.00006 0.00003 2.59113 R129 2.75642 -0.00000 -0.00001 -0.00001 -0.00002 2.75640 R130 2.58480 0.00000 0.00001 0.00000 0.00001 2.58481 R131 2.83468 -0.00000 0.00000 -0.00000 0.00000 2.83468 R132 2.77382 -0.00000 0.00000 0.00001 0.00001 2.77383 R133 2.83976 0.00000 0.00001 0.00001 0.00002 2.83979 R134 2.07792 -0.00000 0.00000 -0.00000 0.00000 2.07792 R135 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 R136 2.06743 -0.00000 0.00000 -0.00000 -0.00000 2.06743 R137 2.92937 -0.00001 -0.00002 -0.00002 -0.00003 2.92933 R138 2.07508 0.00000 0.00000 0.00000 0.00001 2.07508 R139 2.07554 -0.00000 0.00001 -0.00000 0.00001 2.07554 R140 2.97463 -0.00001 -0.00002 -0.00002 -0.00004 2.97459 R141 2.07651 0.00001 0.00001 0.00001 0.00002 2.07653 R142 2.07145 -0.00000 -0.00000 -0.00000 -0.00000 2.07145 R143 2.36508 -0.00001 -0.00002 -0.00000 -0.00002 2.36505 R144 2.39279 0.00000 0.00002 0.00001 0.00002 2.39282 R145 2.33025 -0.00001 0.00003 -0.00002 0.00001 2.33026 R146 2.87771 0.00001 -0.00000 0.00002 0.00002 2.87772 R147 2.06510 -0.00000 -0.00001 0.00000 -0.00001 2.06509 R148 2.07332 -0.00000 -0.00001 -0.00002 -0.00003 2.07329 R149 2.07553 0.00001 0.00001 0.00000 0.00001 2.07554 R150 1.94751 0.00004 -0.00003 0.00008 0.00006 1.94756 R151 1.90966 0.00001 -0.00000 0.00001 0.00001 1.90967 R152 2.31236 0.00000 -0.00000 0.00001 0.00000 2.31237 R153 2.87816 -0.00000 -0.00001 -0.00001 -0.00002 2.87814 R154 2.06413 0.00000 0.00002 -0.00000 0.00002 2.06415 R155 2.06891 -0.00000 -0.00001 0.00000 -0.00001 2.06890 R156 2.07250 0.00000 -0.00001 0.00000 -0.00001 2.07249 R157 1.93372 0.00000 0.00000 0.00001 0.00001 1.93374 R158 1.90725 0.00000 0.00000 -0.00000 0.00000 1.90725 R159 2.32357 -0.00001 0.00000 -0.00001 -0.00000 2.32357 R160 2.86905 -0.00001 0.00000 -0.00002 -0.00002 2.86903 R161 2.06935 0.00001 0.00002 0.00002 0.00004 2.06940 R162 2.07103 0.00000 0.00003 0.00001 0.00003 2.07106 R163 2.06376 -0.00001 -0.00005 -0.00001 -0.00006 2.06371 R164 1.92978 0.00000 -0.00001 0.00001 -0.00000 1.92978 R165 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A1 2.01381 0.00000 0.00001 0.00009 0.00011 2.01392 A2 2.07949 -0.00001 0.00012 -0.00007 0.00006 2.07954 A3 2.11136 0.00001 0.00006 0.00002 0.00008 2.11144 A4 1.88630 0.00002 -0.00004 -0.00002 -0.00006 1.88624 A5 1.94833 -0.00002 -0.00001 0.00003 0.00002 1.94835 A6 1.97231 -0.00001 -0.00001 0.00002 0.00001 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1.10955 0.00000 0.00170 -0.00017 0.00153 1.11109 D439 0.08015 -0.00000 0.00175 -0.00029 0.00146 0.08160 D440 2.16477 0.00000 0.00191 -0.00024 0.00167 2.16644 D441 -2.04040 -0.00000 0.00186 -0.00026 0.00160 -2.03880 D442 -2.55377 0.00000 0.00213 0.00004 0.00217 -2.55160 D443 -0.42486 0.00000 0.00219 0.00004 0.00222 -0.42263 D444 1.67838 0.00000 0.00231 0.00002 0.00234 1.68072 D445 0.58317 -0.00000 0.00225 -0.00021 0.00204 0.58521 D446 2.71208 0.00000 0.00231 -0.00021 0.00210 2.71418 D447 -1.46787 0.00000 0.00244 -0.00022 0.00221 -1.46566 D448 -1.44006 0.00001 0.00430 0.00022 0.00453 -1.43553 D449 0.65840 -0.00000 0.00401 0.00020 0.00421 0.66260 D450 2.76885 0.00001 0.00403 0.00021 0.00424 2.77309 D451 1.67778 0.00000 0.00431 0.00005 0.00436 1.68214 D452 -2.50695 -0.00001 0.00402 0.00003 0.00404 -2.50290 D453 -0.39649 -0.00000 0.00404 0.00004 0.00407 -0.39242 Item Value Threshold Converged? Maximum Force 0.000078 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.013750 0.010000 NO RMS Displacement 0.001496 0.006667 YES Predicted change in Energy=-1.746949D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 2 00:20:53 2025, MaxMem= 4026531840 cpu: 8.4 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.699807 -1.583131 2.772638 2 1 0 16.332650 -2.137375 2.168010 3 6 0 14.910900 -0.572243 2.088118 4 1 0 14.402992 0.029809 2.843580 5 6 0 15.784409 0.294370 1.149914 6 1 0 16.110064 -0.353416 0.327430 7 1 0 15.147425 1.069054 0.705823 8 6 0 17.081787 0.877148 1.710826 9 1 0 17.569156 0.144786 2.357055 10 1 0 17.757687 1.086993 0.881268 11 16 0 17.029801 2.414070 2.727626 12 6 0 16.160699 3.544137 1.587557 13 1 0 15.112145 3.252609 1.484122 14 1 0 16.220131 4.541936 2.027709 15 1 0 16.649492 3.558429 0.609681 16 6 0 13.806782 -1.175887 1.182534 17 8 0 12.694850 -0.657190 1.076672 18 7 0 21.525467 10.752841 -0.002480 19 1 0 21.310939 10.678108 -0.992499 20 6 0 21.228211 9.541064 0.760616 21 1 0 20.241484 9.612004 1.229570 22 6 0 21.279367 8.319616 -0.181690 23 1 0 22.283531 8.229512 -0.609150 24 1 0 21.074683 7.407138 0.386051 25 16 0 20.100448 8.384063 -1.582410 26 6 0 22.216177 9.291164 1.912508 27 8 0 21.817020 8.714360 2.928070 28 7 0 21.310075 9.358668 6.153172 29 1 0 20.337159 9.321758 5.876152 30 6 0 21.781646 8.318622 7.050760 31 1 0 22.033031 8.752077 8.025319 32 6 0 20.719712 7.216508 7.215806 33 1 0 20.540835 6.719199 6.257770 34 1 0 21.097827 6.475542 7.925071 35 16 0 19.109317 7.898402 7.794173 36 6 0 23.091773 7.673124 6.562073 37 8 0 23.944345 7.293377 7.373393 38 7 0 23.209536 7.500485 5.222727 39 1 0 22.573784 7.979870 4.581368 40 6 0 24.434180 6.947188 4.653325 41 1 0 24.808393 6.213674 5.374043 42 6 0 24.195300 6.278363 3.285183 43 1 0 23.877809 7.041176 2.572385 44 1 0 25.167013 5.916658 2.922622 45 6 0 23.190733 5.169435 3.281889 46 7 0 23.501935 3.844698 3.558271 47 1 0 24.413740 3.477691 3.786196 48 6 0 22.365155 3.105313 3.444438 49 1 0 22.316937 2.037722 3.597085 50 7 0 21.345729 3.877839 3.118773 51 6 0 21.843936 5.159924 3.015383 52 1 0 21.204388 5.993285 2.769547 53 6 0 25.454484 8.103448 4.550908 54 8 0 25.647229 8.746938 3.515627 55 26 0 19.430764 3.233991 2.864023 56 6 0 20.381043 0.018345 3.596287 57 6 0 20.000790 2.629229 -0.447579 58 6 0 18.510448 6.461539 2.120700 59 6 0 18.879481 3.825277 6.168307 60 7 0 20.073491 1.643414 1.787295 61 6 0 20.314061 0.375784 2.248227 62 6 0 20.506190 -0.563259 1.139937 63 6 0 20.448213 0.187801 -0.002280 64 6 0 20.181501 1.561301 0.418789 65 6 0 20.566842 -0.299899 -1.417857 66 6 0 20.586767 -2.059879 1.281373 67 6 0 19.207308 -2.709246 1.545929 68 6 0 18.237783 -2.765130 0.338901 69 8 0 18.700006 -2.840118 -0.817382 70 8 0 16.993856 -2.781274 0.658887 71 7 0 19.285813 4.349362 1.158986 72 6 0 19.595353 3.925306 -0.107219 73 6 0 19.412808 4.992143 -1.065623 74 6 0 18.975667 6.087846 -0.347704 75 6 0 18.909594 5.662418 1.045783 76 6 0 19.666210 4.870630 -2.541719 77 6 0 18.616345 7.452968 -0.842807 78 6 0 17.517471 7.485640 -1.914475 79 7 0 18.758269 4.824321 3.938535 80 6 0 18.446727 6.073923 3.459360 81 6 0 18.075092 6.959601 4.543667 82 6 0 18.159734 6.211918 5.698594 83 6 0 18.604054 4.881988 5.293989 84 6 0 17.728105 8.411062 4.368278 85 6 0 17.897652 6.611671 7.118577 86 6 0 16.488843 7.162354 7.385771 87 7 0 19.601178 2.138272 4.547709 88 6 0 19.357455 2.567622 5.824782 89 6 0 19.688224 1.525776 6.790563 90 6 0 20.145825 0.452938 6.076032 91 6 0 20.064586 0.853238 4.666162 92 6 0 19.526787 1.662303 8.275638 93 6 0 20.646352 -0.868944 6.586287 94 6 0 19.708493 -2.079392 6.345119 95 6 0 20.160621 -3.044708 5.186891 96 8 0 19.348978 -3.961429 4.927677 97 8 0 21.282349 -2.804333 4.650916 98 1 0 20.083709 2.521844 8.675785 99 1 0 18.474057 1.803755 8.558079 100 1 0 19.883877 0.766900 8.792988 101 1 0 18.470611 8.916854 3.736144 102 1 0 16.750220 8.549444 3.884552 103 1 0 17.700844 8.937040 5.326445 104 1 0 20.522121 4.217223 -2.744458 105 1 0 18.805378 4.439531 -3.073396 106 1 0 19.884947 5.843802 -2.990938 107 1 0 20.116120 -1.296319 -1.495179 108 1 0 20.043358 0.359515 -2.120531 109 1 0 21.616405 -0.355216 -1.746043 110 1 0 19.647068 -2.688439 7.257679 111 1 0 18.682584 -1.753284 6.138390 112 1 0 16.283227 8.063951 6.802339 113 1 0 15.751387 6.402216 7.105861 114 1 0 16.353934 7.399963 8.447952 115 1 0 17.809201 6.934246 -2.812493 116 1 0 16.614717 7.014228 -1.511217 117 1 0 17.273480 8.515373 -2.202755 118 1 0 19.374352 -3.736393 1.896221 119 1 0 18.717156 -2.211351 2.387613 120 1 0 21.586943 -1.131792 6.084296 121 1 0 20.862453 -0.760363 7.657659 122 1 0 20.999620 -2.493182 0.364470 123 1 0 21.239891 -2.331607 2.119540 124 1 0 18.722404 3.997130 7.227879 125 1 0 18.225195 7.486526 1.906558 126 1 0 20.154140 2.427437 -1.502243 127 1 0 20.700530 -0.995548 3.839474 128 1 0 18.033070 5.742224 7.764002 129 1 0 18.285502 8.073733 -0.007021 130 6 0 15.286077 -2.111045 3.965989 131 8 0 14.382380 -1.619110 4.645635 132 6 0 16.028340 -3.372130 4.387545 133 1 0 15.561339 -3.757834 5.297135 134 1 0 15.961362 -4.128436 3.595567 135 1 0 17.100127 -3.221529 4.574411 136 7 0 14.187666 -2.275873 0.474727 137 1 0 15.172311 -2.571127 0.400923 138 1 0 13.535742 -2.591336 -0.230038 139 6 0 21.356735 11.994372 0.565120 140 8 0 21.234068 12.158923 1.771436 141 6 0 21.339768 13.157104 -0.418466 142 1 0 21.794130 14.028927 0.057565 143 1 0 21.864923 12.932621 -1.352507 144 1 0 20.300063 13.409214 -0.659799 145 7 0 23.502112 9.624439 1.683226 146 1 0 24.233278 9.393752 2.360942 147 1 0 23.738523 10.153678 0.857003 148 6 0 22.024490 10.512082 5.977551 149 8 0 23.160976 10.639107 6.429362 150 6 0 21.329362 11.591897 5.167738 151 1 0 21.444636 11.406411 4.094658 152 1 0 20.256016 11.640103 5.383913 153 1 0 21.790526 12.553604 5.402383 154 7 0 26.101713 8.361234 5.717854 155 1 0 25.666672 8.000767 6.568528 156 1 0 26.553275 9.266127 5.778662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336113 0.0149335 0.0133658 Leave Link 202 at Wed Apr 2 00:20:53 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.5809598480 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Wed Apr 2 00:20:53 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75154 LenP2D= 218474. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1311 1317 1319 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Wed Apr 2 00:20:57 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 2 00:20:57 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000091 -0.000034 -0.000718 Rot= 1.000000 0.000004 0.000009 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Apr 2 00:20:58 2025, MaxMem= 4026531840 cpu: 28.6 elap: 1.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88560051123 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88560051123 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 7.63D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.805 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=5.06D-04 OVMax= 5.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 E= -5072.88561470927 Delta-E= -0.000014198045 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5072.88561470927 IErMin= 2 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-01 0.107D+01 Coeff: -0.707D-01 0.107D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.43D-07 MaxDP=9.33D-05 DE=-1.42D-05 OVMax= 1.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 1.08D+00 E= -5072.88561472199 Delta-E= -0.000000012715 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5072.88561472199 IErMin= 2 ErrMin= 1.63D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.689D+00 0.363D+00 Coeff: -0.527D-01 0.689D+00 0.363D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.11D-07 MaxDP=7.04D-05 DE=-1.27D-08 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.09D+00 4.36D-01 E= -5072.88561487808 Delta-E= -0.000000156087 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -5072.88561487808 IErMin= 4 ErrMin= 5.34D-06 ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-01 0.335D+00 0.264D+00 0.428D+00 Coeff: -0.269D-01 0.335D+00 0.264D+00 0.428D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=4.20D-05 DE=-1.56D-07 OVMax= 7.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.09D+00 5.02D-01 5.81D-01 E= -5072.88561488532 Delta-E= -0.000000007243 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5072.88561488532 IErMin= 4 ErrMin= 5.34D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.133D+00 0.156D+00 0.426D+00 0.296D+00 Coeff: -0.114D-01 0.133D+00 0.156D+00 0.426D+00 0.296D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=2.66D-05 DE=-7.24D-09 OVMax= 4.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.63D-08 CP: 1.00D+00 1.09D+00 5.20D-01 6.73D-01 4.63D-01 E= -5072.88561490078 Delta-E= -0.000000015461 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -5072.88561490078 IErMin= 6 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.304D-01 0.625D-01 0.233D+00 0.228D+00 0.450D+00 Coeff: -0.300D-02 0.304D-01 0.625D-01 0.233D+00 0.228D+00 0.450D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=9.76D-06 DE=-1.55D-08 OVMax= 2.58D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 1.00D+00 1.09D+00 5.19D-01 7.52D-01 5.06D-01 CP: 6.37D-01 E= -5072.88561490200 Delta-E= -0.000000001219 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -5072.88561490200 IErMin= 7 ErrMin= 8.17D-07 ErrMax= 8.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.582D-02 0.149D-01 0.921D-01 0.117D+00 0.365D+00 Coeff-Com: 0.417D+00 Coeff: 0.122D-03-0.582D-02 0.149D-01 0.921D-01 0.117D+00 0.365D+00 Coeff: 0.417D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=5.93D-06 DE=-1.22D-09 OVMax= 1.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.09D+00 5.31D-01 7.48D-01 5.64D-01 CP: 8.38D-01 6.98D-01 E= -5072.88561490280 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -5072.88561490280 IErMin= 8 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-11 BMatP= 5.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.146D-01-0.100D-01-0.988D-02 0.957D-02 0.115D+00 Coeff-Com: 0.295D+00 0.614D+00 Coeff: 0.108D-02-0.146D-01-0.100D-01-0.988D-02 0.957D-02 0.115D+00 Coeff: 0.295D+00 0.614D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=6.35D-06 DE=-7.97D-10 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.67D-09 CP: 1.00D+00 1.10D+00 5.33D-01 7.71D-01 5.88D-01 CP: 9.43D-01 1.03D+00 1.16D+00 E= -5072.88561490212 Delta-E= 0.000000000680 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -5072.88561490280 IErMin= 9 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 9.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-03-0.631D-02-0.119D-01-0.431D-01-0.423D-01-0.793D-01 Coeff-Com: 0.797D-02 0.368D+00 0.806D+00 Coeff: 0.596D-03-0.631D-02-0.119D-01-0.431D-01-0.423D-01-0.793D-01 Coeff: 0.797D-02 0.368D+00 0.806D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=7.17D-06 DE= 6.80D-10 OVMax= 1.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.71D-09 CP: 1.00D+00 1.10D+00 5.36D-01 7.84D-01 6.28D-01 CP: 1.08D+00 1.28D+00 1.69D+00 1.05D+00 E= -5072.88561490380 Delta-E= -0.000000001684 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -5072.88561490380 IErMin=10 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.502D-02-0.407D-02-0.350D-01-0.496D-01-0.164D+00 Coeff-Com: -0.217D+00-0.110D+00 0.797D+00 0.778D+00 Coeff: -0.228D-03 0.502D-02-0.407D-02-0.350D-01-0.496D-01-0.164D+00 Coeff: -0.217D+00-0.110D+00 0.797D+00 0.778D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=8.21D-06 DE=-1.68D-09 OVMax= 1.25D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.93D-09 CP: 1.00D+00 1.10D+00 5.40D-01 8.03D-01 6.62D-01 CP: 1.22D+00 1.59D+00 2.23D+00 1.77D+00 8.96D-01 E= -5072.88561490403 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -5072.88561490403 IErMin=11 ErrMin= 5.16D-08 ErrMax= 5.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 2.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03 0.501D-02 0.206D-03-0.128D-01-0.228D-01-0.903D-01 Coeff-Com: -0.149D+00-0.162D+00 0.341D+00 0.518D+00 0.573D+00 Coeff: -0.299D-03 0.501D-02 0.206D-03-0.128D-01-0.228D-01-0.903D-01 Coeff: -0.149D+00-0.162D+00 0.341D+00 0.518D+00 0.573D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=2.71D-06 DE=-2.26D-10 OVMax= 4.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.03D-09 CP: 1.00D+00 1.10D+00 5.41D-01 8.09D-01 6.74D-01 CP: 1.26D+00 1.68D+00 2.42D+00 1.94D+00 1.15D+00 CP: 7.51D-01 E= -5072.88561490446 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -5072.88561490446 IErMin=12 ErrMin= 2.36D-08 ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.235D-02 0.845D-03-0.210D-02-0.602D-02-0.291D-01 Coeff-Com: -0.581D-01-0.845D-01 0.794D-01 0.195D+00 0.370D+00 0.532D+00 Coeff: -0.153D-03 0.235D-02 0.845D-03-0.210D-02-0.602D-02-0.291D-01 Coeff: -0.581D-01-0.845D-01 0.794D-01 0.195D+00 0.370D+00 0.532D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.08D-09 MaxDP=7.32D-07 DE=-4.29D-10 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -5072.88561490 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0158 KE= 4.994056495625D+03 PE=-4.950054926565D+04 EE= 2.067502619527D+04 Leave Link 502 at Wed Apr 2 00:25:32 2025, MaxMem= 4026531840 cpu: 4911.7 elap: 273.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Apr 2 00:25:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75154 LenP2D= 218474. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Apr 2 00:25:33 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 2 00:25:33 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Apr 2 00:26:52 2025, MaxMem= 4026531840 cpu: 1414.1 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89939910D+01 9.88238142D-01-1.31942531D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000028554 -0.000001793 -0.000055720 2 1 -0.000015509 -0.000003019 0.000017965 3 6 -0.000018789 0.000011285 0.000002182 4 1 -0.000000752 -0.000003783 0.000003208 5 6 0.000021476 -0.000016448 0.000002098 6 1 -0.000005869 0.000002695 -0.000006770 7 1 0.000000306 -0.000000637 -0.000003436 8 6 -0.000014472 0.000001452 0.000006633 9 1 0.000000649 0.000001467 0.000006234 10 1 -0.000001192 -0.000002223 0.000001718 11 16 -0.000011386 0.000018016 0.000004446 12 6 0.000000350 -0.000000674 0.000003724 13 1 0.000000026 0.000000644 -0.000000240 14 1 0.000000251 -0.000000782 0.000000178 15 1 -0.000000155 0.000001411 -0.000000956 16 6 0.000024154 -0.000034867 -0.000018520 17 8 -0.000016373 0.000015695 0.000002473 18 7 -0.000013699 0.000005206 -0.000000669 19 1 0.000004832 0.000000148 0.000002247 20 6 0.000001549 -0.000016523 -0.000011801 21 1 0.000003693 0.000000593 0.000002556 22 6 0.000000272 0.000011720 -0.000000280 23 1 0.000000091 -0.000002535 -0.000000871 24 1 -0.000000503 -0.000002181 0.000000084 25 16 -0.000005917 -0.000004294 0.000001911 26 6 -0.000008513 0.000023584 0.000024058 27 8 0.000006290 -0.000011058 -0.000001315 28 7 -0.000008848 -0.000012710 -0.000008226 29 1 0.000000780 0.000001578 0.000000354 30 6 0.000002667 0.000005160 0.000000896 31 1 0.000001416 0.000000310 -0.000001713 32 6 -0.000004372 0.000001958 0.000003477 33 1 0.000000539 -0.000001650 -0.000001471 34 1 0.000000802 0.000000497 -0.000001161 35 16 0.000001129 -0.000004962 -0.000003007 36 6 -0.000005890 0.000005812 -0.000008956 37 8 0.000003152 -0.000006895 0.000000738 38 7 0.000004475 0.000013329 0.000005464 39 1 -0.000000524 -0.000005040 0.000001048 40 6 -0.000002244 -0.000007843 -0.000005542 41 1 -0.000000681 -0.000000157 0.000000146 42 6 -0.000001734 0.000000894 0.000001755 43 1 0.000000569 0.000000283 0.000000063 44 1 0.000000359 0.000000661 -0.000001369 45 6 0.000003188 -0.000001808 -0.000001470 46 7 -0.000004302 0.000000431 0.000006789 47 1 0.000000172 0.000000170 0.000001917 48 6 0.000001020 -0.000001563 -0.000002644 49 1 0.000000513 0.000000028 -0.000001149 50 7 0.000009740 0.000002342 -0.000013254 51 6 -0.000000961 0.000000252 0.000005577 52 1 0.000000080 0.000000258 -0.000001498 53 6 0.000001420 0.000003682 -0.000008028 54 8 -0.000001842 -0.000001176 0.000004754 55 26 0.000001209 -0.000011655 -0.000004947 56 6 -0.000000384 0.000011259 0.000007286 57 6 -0.000001328 0.000004716 0.000004048 58 6 -0.000006173 0.000004186 0.000026368 59 6 -0.000005544 0.000015346 0.000004664 60 7 0.000003823 0.000002862 0.000012232 61 6 -0.000003098 -0.000003766 -0.000010291 62 6 -0.000006099 0.000003982 0.000011309 63 6 -0.000000337 0.000006755 -0.000003664 64 6 -0.000003316 -0.000006590 -0.000008599 65 6 0.000008167 0.000001197 0.000000178 66 6 -0.000010176 0.000001853 -0.000000840 67 6 0.000015652 -0.000010192 -0.000003924 68 6 0.000008148 -0.000010269 0.000001534 69 8 -0.000006966 0.000010928 0.000001674 70 8 -0.000009650 0.000013601 0.000028688 71 7 0.000010291 0.000013273 0.000011481 72 6 -0.000010017 -0.000003463 -0.000011593 73 6 0.000005591 -0.000004459 0.000000982 74 6 -0.000003775 -0.000002297 0.000002069 75 6 0.000001328 -0.000013799 -0.000016937 76 6 -0.000000434 0.000003411 0.000000434 77 6 0.000008317 0.000007679 -0.000004369 78 6 -0.000000760 -0.000000486 0.000000456 79 7 -0.000011498 -0.000001354 -0.000000222 80 6 0.000016007 -0.000009638 -0.000022438 81 6 -0.000014093 0.000001966 0.000014419 82 6 0.000011850 0.000020681 -0.000007299 83 6 0.000001122 -0.000015729 0.000000452 84 6 0.000007961 -0.000000187 -0.000001208 85 6 -0.000002373 -0.000000826 0.000003546 86 6 0.000002303 0.000002610 -0.000001573 87 7 0.000009505 0.000029719 0.000005477 88 6 0.000002223 -0.000018154 -0.000012032 89 6 -0.000005343 0.000004051 0.000009123 90 6 -0.000002936 0.000001147 -0.000012811 91 6 0.000002781 -0.000032703 0.000001625 92 6 0.000000357 -0.000000044 0.000000665 93 6 0.000001705 -0.000005590 0.000006340 94 6 -0.000003243 0.000008786 -0.000006417 95 6 0.000006194 -0.000003836 -0.000002172 96 8 -0.000002341 0.000005099 0.000000053 97 8 -0.000003448 -0.000001120 0.000000582 98 1 -0.000000624 0.000000144 -0.000000858 99 1 0.000000159 -0.000000174 0.000000064 100 1 -0.000000581 0.000001728 0.000000236 101 1 -0.000000278 -0.000003272 0.000000900 102 1 -0.000000818 0.000002663 -0.000000769 103 1 -0.000005433 -0.000001298 0.000000676 104 1 0.000001932 0.000000379 -0.000001019 105 1 0.000000838 -0.000002263 0.000001488 106 1 -0.000000352 -0.000001520 0.000000113 107 1 -0.000002613 0.000001678 -0.000003583 108 1 -0.000003676 -0.000002602 0.000003668 109 1 -0.000001238 -0.000000890 -0.000000278 110 1 0.000002127 -0.000000694 0.000003860 111 1 0.000000585 -0.000000799 0.000002675 112 1 -0.000000421 0.000001002 0.000000486 113 1 -0.000000211 0.000000494 0.000000391 114 1 0.000000866 0.000000347 -0.000000818 115 1 -0.000000096 -0.000000194 -0.000000196 116 1 0.000000466 -0.000000130 -0.000000441 117 1 0.000000599 -0.000001012 -0.000000339 118 1 -0.000009426 0.000000654 0.000007573 119 1 -0.000005241 -0.000001331 0.000001294 120 1 -0.000001744 0.000001128 0.000001476 121 1 -0.000001243 0.000001605 -0.000000099 122 1 0.000005068 0.000001478 0.000000819 123 1 -0.000000244 -0.000001056 -0.000000226 124 1 0.000000381 -0.000001077 -0.000001175 125 1 0.000000981 -0.000000865 -0.000000685 126 1 0.000001226 -0.000001327 -0.000001490 127 1 -0.000001397 -0.000002141 0.000001644 128 1 -0.000003199 -0.000000632 -0.000001283 129 1 0.000000685 -0.000000433 0.000000168 130 6 -0.000006867 0.000004176 0.000014718 131 8 0.000011531 -0.000002059 -0.000008209 132 6 0.000000603 -0.000013400 -0.000007125 133 1 0.000000423 0.000000799 -0.000000421 134 1 -0.000002784 0.000001648 0.000000726 135 1 0.000002633 0.000004592 0.000001969 136 7 -0.000014292 0.000028936 0.000008471 137 1 0.000025446 -0.000009032 0.000005956 138 1 -0.000008643 -0.000002737 0.000000297 139 6 0.000017558 -0.000006542 -0.000010742 140 8 -0.000004885 0.000000244 0.000002607 141 6 -0.000004934 -0.000002690 -0.000000086 142 1 0.000001666 -0.000000160 -0.000001268 143 1 0.000000069 0.000000639 -0.000000955 144 1 0.000001451 0.000001263 0.000000821 145 7 0.000002452 -0.000014154 -0.000008441 146 1 0.000000383 0.000000122 0.000001636 147 1 0.000001064 0.000002794 0.000001101 148 6 0.000004737 0.000023552 0.000011230 149 8 -0.000001463 -0.000006208 -0.000006725 150 6 0.000007874 -0.000003249 0.000005770 151 1 -0.000003511 -0.000002155 -0.000004949 152 1 -0.000000276 -0.000002505 -0.000003839 153 1 0.000000629 -0.000000269 0.000000709 154 7 0.000002511 0.000000970 0.000001923 155 1 -0.000001649 -0.000000204 0.000001472 156 1 0.000000005 0.000000141 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055720 RMS 0.000007872 Leave Link 716 at Wed Apr 2 00:26:52 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104843 RMS 0.000012821 Search for a local minimum. Step number 96 out of a maximum of 936 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12821D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -2.15D-07 DEPred=-1.75D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.45D-02 DXMaxT set to 1.07D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 -1 0 0 -1 1 0 ITU= -1 -1 1 -1 1 -1 0 1 -1 1 0 -1 1 -1 -1 0 Eigenvalues --- 0.00040 0.00083 0.00092 0.00114 0.00142 Eigenvalues --- 0.00163 0.00233 0.00259 0.00267 0.00281 Eigenvalues --- 0.00311 0.00402 0.00424 0.00456 0.00475 Eigenvalues --- 0.00521 0.00551 0.00600 0.00643 0.00690 Eigenvalues --- 0.00712 0.00739 0.00757 0.00782 0.00822 Eigenvalues --- 0.00844 0.00876 0.00941 0.01047 0.01078 Eigenvalues --- 0.01127 0.01215 0.01246 0.01280 0.01340 Eigenvalues --- 0.01357 0.01367 0.01407 0.01422 0.01445 Eigenvalues --- 0.01497 0.01501 0.01502 0.01545 0.01565 Eigenvalues --- 0.01600 0.01609 0.01630 0.01657 0.01687 Eigenvalues --- 0.01742 0.01772 0.01818 0.01876 0.01908 Eigenvalues --- 0.01945 0.01958 0.01961 0.01983 0.01995 Eigenvalues --- 0.02012 0.02019 0.02066 0.02069 0.02080 Eigenvalues --- 0.02101 0.02140 0.02148 0.02173 0.02192 Eigenvalues --- 0.02206 0.02236 0.02271 0.02300 0.02410 Eigenvalues --- 0.02481 0.02497 0.02506 0.02615 0.02715 Eigenvalues --- 0.02824 0.02889 0.02925 0.02997 0.03126 Eigenvalues --- 0.03216 0.03354 0.03362 0.03473 0.03612 Eigenvalues --- 0.03660 0.03710 0.03799 0.03812 0.03939 Eigenvalues --- 0.04105 0.04158 0.04304 0.04403 0.04416 Eigenvalues --- 0.04628 0.04687 0.04770 0.04802 0.04846 Eigenvalues --- 0.04887 0.05002 0.05013 0.05051 0.05080 Eigenvalues --- 0.05174 0.05210 0.05346 0.05352 0.05356 Eigenvalues --- 0.05428 0.05489 0.05605 0.05668 0.05671 Eigenvalues --- 0.05685 0.05709 0.05750 0.05810 0.05838 Eigenvalues --- 0.05969 0.06024 0.06131 0.06259 0.06459 Eigenvalues --- 0.06629 0.06716 0.06759 0.06858 0.06982 Eigenvalues --- 0.06995 0.07017 0.07021 0.07028 0.07071 Eigenvalues --- 0.07074 0.07180 0.07184 0.07184 0.07205 Eigenvalues --- 0.07249 0.07333 0.07441 0.07479 0.07509 Eigenvalues --- 0.07583 0.07778 0.07958 0.08030 0.08301 Eigenvalues --- 0.08651 0.09003 0.09296 0.09323 0.09668 Eigenvalues --- 0.09789 0.09889 0.09945 0.10014 0.10453 Eigenvalues --- 0.10471 0.10872 0.11244 0.11642 0.11663 Eigenvalues --- 0.11737 0.12237 0.12703 0.12931 0.13107 Eigenvalues --- 0.13377 0.13584 0.13663 0.13721 0.13796 Eigenvalues --- 0.14048 0.14292 0.14326 0.14606 0.15279 Eigenvalues --- 0.15335 0.15435 0.15583 0.15693 0.15800 Eigenvalues --- 0.15841 0.15895 0.15908 0.15925 0.15967 Eigenvalues --- 0.15972 0.15979 0.15986 0.15992 0.15994 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16006 0.16008 0.16009 0.16014 Eigenvalues --- 0.16022 0.16025 0.16032 0.16049 0.16065 Eigenvalues --- 0.16071 0.16115 0.16123 0.16148 0.16166 Eigenvalues --- 0.16220 0.16336 0.16364 0.16412 0.16497 Eigenvalues --- 0.16598 0.16967 0.17366 0.17606 0.17799 Eigenvalues --- 0.18102 0.18494 0.18514 0.18859 0.18941 Eigenvalues --- 0.18985 0.19193 0.19389 0.19796 0.20086 Eigenvalues --- 0.20202 0.20529 0.20697 0.20929 0.21324 Eigenvalues --- 0.21663 0.21951 0.22386 0.22508 0.22685 Eigenvalues --- 0.22882 0.22937 0.22975 0.23157 0.23259 Eigenvalues --- 0.23515 0.23563 0.23597 0.23684 0.23730 Eigenvalues --- 0.23802 0.23974 0.24018 0.24169 0.24271 Eigenvalues --- 0.24295 0.24365 0.24465 0.24610 0.24731 Eigenvalues --- 0.24738 0.24841 0.24866 0.24880 0.24911 Eigenvalues --- 0.24922 0.24952 0.24978 0.24989 0.25000 Eigenvalues --- 0.25016 0.25070 0.25116 0.25231 0.25367 Eigenvalues --- 0.25440 0.25470 0.25967 0.26362 0.26529 Eigenvalues --- 0.26729 0.27127 0.27470 0.27502 0.27770 Eigenvalues --- 0.27899 0.28132 0.28314 0.28466 0.28525 Eigenvalues --- 0.28644 0.28764 0.28811 0.29028 0.29623 Eigenvalues --- 0.29948 0.30196 0.30570 0.30594 0.30869 Eigenvalues --- 0.31364 0.31653 0.31836 0.31903 0.32048 Eigenvalues --- 0.32404 0.32449 0.32485 0.32518 0.32744 Eigenvalues --- 0.32834 0.33269 0.33353 0.33702 0.33764 Eigenvalues --- 0.33867 0.33876 0.33899 0.33907 0.33947 Eigenvalues --- 0.33953 0.33964 0.33978 0.33992 0.34007 Eigenvalues --- 0.34024 0.34067 0.34103 0.34145 0.34158 Eigenvalues --- 0.34167 0.34188 0.34212 0.34225 0.34238 Eigenvalues --- 0.34252 0.34263 0.34280 0.34318 0.34335 Eigenvalues --- 0.34343 0.34355 0.34363 0.34371 0.34373 Eigenvalues --- 0.34391 0.34410 0.34418 0.34425 0.34438 Eigenvalues --- 0.34450 0.34455 0.34466 0.34480 0.34491 Eigenvalues --- 0.34509 0.34526 0.34556 0.34568 0.34594 Eigenvalues --- 0.34604 0.34660 0.34679 0.34688 0.34727 Eigenvalues --- 0.34762 0.34816 0.34880 0.34977 0.35142 Eigenvalues --- 0.35297 0.35355 0.35527 0.35586 0.35607 Eigenvalues --- 0.35686 0.36142 0.36298 0.36369 0.37009 Eigenvalues --- 0.37414 0.37587 0.38117 0.38717 0.39097 Eigenvalues --- 0.39397 0.39587 0.40889 0.41073 0.41722 Eigenvalues --- 0.41898 0.42205 0.42993 0.43775 0.44138 Eigenvalues --- 0.44222 0.44693 0.45182 0.45190 0.45379 Eigenvalues --- 0.45458 0.45838 0.45941 0.45998 0.46077 Eigenvalues --- 0.46143 0.46369 0.46927 0.47761 0.48440 Eigenvalues --- 0.48506 0.48612 0.48893 0.49037 0.49270 Eigenvalues --- 0.49598 0.50202 0.51298 0.51366 0.52055 Eigenvalues --- 0.52127 0.52685 0.52794 0.53053 0.54420 Eigenvalues --- 0.55345 0.58543 0.58655 0.65315 0.73053 Eigenvalues --- 0.75728 0.75912 0.79279 0.82678 0.84494 Eigenvalues --- 0.86665 0.88236 0.89826 0.90583 0.91160 Eigenvalues --- 0.91996 0.92420 0.93188 1.46542 2.27420 Eigenvalues --- 4.56993 6.41667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.75095606D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.15D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2562571579D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.93D-07 Info= 0 Equed=N FErr= 2.35D-12 BErr= 6.70D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.93107 0.59105 -0.47480 -0.18842 0.13469 RFO-DIIS coefs: 0.01967 0.02549 -0.05326 -0.01233 0.02685 Iteration 1 RMS(Cart)= 0.00053521 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000040 ITry= 1 IFail=0 DXMaxC= 5.43D-03 DCOld= 1.00D+10 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95772 -0.00002 -0.00007 0.00002 -0.00005 1.95766 R2 2.74683 0.00000 0.00001 -0.00001 0.00001 2.74683 R3 2.58689 -0.00000 0.00000 0.00000 0.00001 2.58690 R4 2.06245 0.00000 -0.00001 0.00001 -0.00000 2.06245 R5 2.92405 -0.00003 -0.00004 0.00003 -0.00001 2.92404 R6 2.92971 -0.00001 -0.00000 -0.00002 -0.00002 2.92969 R7 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R8 2.07276 0.00000 0.00002 -0.00002 0.00000 2.07277 R9 2.88915 -0.00000 -0.00005 0.00001 -0.00004 2.88911 R10 2.06274 0.00000 0.00001 0.00000 0.00001 2.06275 R11 2.06062 -0.00000 0.00001 -0.00003 -0.00002 2.06060 R12 3.48382 0.00003 0.00001 0.00004 0.00005 3.48388 R13 3.44954 -0.00000 -0.00000 -0.00000 -0.00001 3.44953 R14 4.80135 -0.00000 -0.00006 0.00012 0.00006 4.80142 R15 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R16 2.06393 -0.00000 0.00000 -0.00000 0.00000 2.06393 R17 2.06609 0.00000 -0.00001 0.00000 -0.00000 2.06609 R18 2.32724 0.00002 0.00003 0.00002 0.00005 2.32729 R19 2.57449 -0.00002 -0.00004 -0.00004 -0.00008 2.57441 R20 1.91949 -0.00000 -0.00001 -0.00000 -0.00001 1.91947 R21 2.76384 0.00000 0.00001 -0.00001 0.00001 2.76384 R22 2.59935 -0.00001 -0.00000 -0.00002 -0.00002 2.59932 R23 2.06887 -0.00000 0.00000 -0.00000 -0.00000 2.06886 R24 2.91685 -0.00001 -0.00003 -0.00001 -0.00004 2.91681 R25 2.90636 0.00001 0.00003 0.00001 0.00004 2.90640 R26 2.06939 0.00000 0.00000 -0.00000 0.00000 2.06939 R27 2.06737 0.00000 0.00000 0.00001 0.00001 2.06737 R28 3.46187 0.00001 0.00001 -0.00000 0.00001 3.46188 R29 3.59372 -0.00001 -0.00010 -0.00006 -0.00015 3.59356 R30 2.33241 0.00000 -0.00000 0.00000 -0.00000 2.33241 R31 2.54747 0.00000 -0.00000 0.00000 -0.00000 2.54747 R32 1.91289 -0.00000 -0.00000 0.00001 0.00001 1.91290 R33 2.74482 0.00000 0.00002 -0.00000 0.00001 2.74483 R34 2.58526 0.00001 0.00003 0.00001 0.00004 2.58531 R35 2.07082 -0.00000 -0.00000 0.00000 0.00000 2.07082 R36 2.90895 0.00000 -0.00002 0.00002 0.00000 2.90895 R37 2.91037 -0.00000 0.00000 -0.00002 -0.00002 2.91035 R38 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R39 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06582 R40 3.48082 -0.00000 0.00000 0.00000 0.00000 3.48082 R41 3.57565 -0.00000 -0.00001 -0.00001 -0.00002 3.57563 R42 2.33695 0.00000 -0.00000 0.00001 0.00001 2.33696 R43 2.56162 -0.00001 0.00000 -0.00002 -0.00001 2.56161 R44 1.93208 -0.00000 -0.00000 -0.00000 -0.00000 1.93208 R45 2.75803 -0.00000 0.00001 -0.00001 -0.00001 2.75803 R46 2.06794 -0.00000 -0.00001 0.00000 -0.00000 2.06794 R47 2.91300 -0.00001 -0.00001 -0.00000 -0.00001 2.91299 R48 2.92050 0.00000 0.00001 0.00000 0.00001 2.92051 R49 2.06211 0.00000 0.00001 -0.00001 0.00000 2.06211 R50 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R51 2.82758 0.00000 -0.00000 -0.00000 -0.00000 2.82758 R52 2.62404 0.00000 0.00001 0.00000 0.00001 2.62405 R53 2.59449 -0.00000 -0.00001 0.00000 -0.00000 2.59449 R54 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 R55 2.57164 0.00000 -0.00001 0.00000 -0.00001 2.57163 R56 2.04001 -0.00000 -0.00000 0.00000 -0.00000 2.04001 R57 2.49421 0.00000 0.00000 -0.00000 0.00000 2.49422 R58 2.60662 -0.00000 0.00000 -0.00001 -0.00000 2.60661 R59 3.84806 0.00001 0.00006 0.00004 0.00010 3.84816 R60 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R61 2.33214 -0.00000 -0.00000 0.00000 -0.00000 2.33214 R62 2.56830 0.00000 0.00002 -0.00001 0.00001 2.56831 R63 3.82751 -0.00002 -0.00002 -0.00002 -0.00004 3.82747 R64 3.85995 -0.00001 0.00002 -0.00001 0.00001 3.85997 R65 3.84315 0.00000 -0.00004 -0.00001 -0.00005 3.84311 R66 3.80977 0.00001 0.00005 -0.00000 0.00005 3.80982 R67 2.63853 -0.00001 0.00000 0.00001 0.00001 2.63854 R68 2.63332 -0.00003 -0.00001 -0.00002 -0.00002 2.63330 R69 2.06075 0.00000 -0.00001 0.00001 -0.00000 2.06075 R70 2.62102 0.00001 0.00000 0.00000 0.00000 2.62102 R71 2.64564 0.00001 -0.00000 -0.00001 -0.00001 2.64563 R72 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R73 2.64113 0.00001 0.00001 0.00001 0.00002 2.64115 R74 2.63637 -0.00002 -0.00002 -0.00002 -0.00003 2.63633 R75 2.05088 -0.00000 -0.00001 0.00000 -0.00000 2.05087 R76 2.64354 -0.00001 -0.00001 -0.00001 -0.00002 2.64352 R77 2.62404 0.00001 0.00002 0.00002 0.00003 2.62408 R78 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R79 2.58914 -0.00001 0.00000 -0.00000 0.00000 2.58915 R80 2.59878 -0.00000 -0.00000 0.00001 0.00001 2.59879 R81 2.76896 -0.00004 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2.73194 R100 2.60965 0.00000 -0.00000 0.00001 0.00001 2.60965 R101 2.83952 -0.00000 -0.00000 -0.00000 -0.00000 2.83952 R102 2.75613 -0.00001 -0.00001 -0.00001 -0.00003 2.75610 R103 2.82689 -0.00000 0.00003 0.00001 0.00004 2.82693 R104 2.07063 0.00000 0.00000 0.00000 0.00000 2.07064 R105 2.07832 -0.00000 -0.00000 0.00000 -0.00000 2.07832 R106 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 R107 2.90125 0.00000 0.00001 0.00001 0.00002 2.90126 R108 2.06434 0.00000 -0.00000 0.00001 0.00000 2.06435 R109 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 R110 2.06993 -0.00000 -0.00000 -0.00000 -0.00000 2.06992 R111 2.07267 -0.00000 0.00000 -0.00000 0.00000 2.07267 R112 2.59669 -0.00000 -0.00001 -0.00001 -0.00002 2.59667 R113 2.58026 -0.00000 0.00001 -0.00000 0.00001 2.58027 R114 2.73734 0.00001 0.00005 0.00000 0.00005 2.73739 R115 2.60484 -0.00001 -0.00003 -0.00001 -0.00004 2.60480 R116 2.83956 -0.00000 0.00000 -0.00001 -0.00000 2.83956 R117 2.75786 0.00001 0.00000 0.00002 0.00003 2.75789 R118 2.83134 -0.00000 0.00002 -0.00000 0.00001 2.83135 R119 2.07589 -0.00000 -0.00002 0.00001 -0.00001 2.07588 R120 2.07818 0.00000 -0.00001 0.00001 -0.00000 2.07818 R121 2.06619 0.00000 0.00001 -0.00001 0.00000 2.06619 R122 2.90267 -0.00000 -0.00001 0.00000 -0.00000 2.90267 R123 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R124 2.06625 0.00000 -0.00000 -0.00000 -0.00000 2.06625 R125 2.07009 -0.00000 0.00000 -0.00000 0.00000 2.07009 R126 2.07258 -0.00000 -0.00000 0.00000 0.00000 2.07258 R127 2.58738 -0.00000 -0.00002 -0.00001 -0.00003 2.58735 R128 2.59113 0.00000 0.00002 0.00003 0.00004 2.59117 R129 2.75640 0.00000 -0.00001 -0.00000 -0.00001 2.75639 R130 2.58481 0.00000 0.00001 0.00001 0.00001 2.58482 R131 2.83468 -0.00000 0.00000 -0.00000 0.00000 2.83468 R132 2.77383 -0.00001 -0.00001 -0.00000 -0.00001 2.77382 R133 2.83979 -0.00000 0.00002 0.00000 0.00002 2.83980 R134 2.07792 -0.00000 0.00000 -0.00000 -0.00000 2.07792 R135 2.07700 -0.00000 0.00000 -0.00000 0.00000 2.07700 R136 2.06743 -0.00000 -0.00000 -0.00000 -0.00000 2.06742 R137 2.92933 -0.00001 -0.00001 -0.00001 -0.00003 2.92931 R138 2.07508 -0.00000 -0.00000 -0.00000 -0.00000 2.07508 R139 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 R140 2.97459 0.00000 -0.00000 0.00001 0.00001 2.97461 R141 2.07653 0.00000 0.00002 -0.00000 0.00002 2.07655 R142 2.07145 -0.00000 -0.00001 -0.00000 -0.00001 2.07144 R143 2.36505 -0.00000 -0.00002 0.00001 -0.00001 2.36505 R144 2.39282 -0.00000 0.00001 -0.00001 0.00000 2.39282 R145 2.33026 -0.00001 -0.00000 -0.00001 -0.00001 2.33025 R146 2.87772 0.00001 0.00002 -0.00000 0.00001 2.87774 R147 2.06509 -0.00000 -0.00001 0.00001 -0.00001 2.06509 R148 2.07329 -0.00000 -0.00002 0.00001 -0.00001 2.07328 R149 2.07554 0.00000 0.00002 0.00001 0.00002 2.07556 R150 1.94756 0.00003 0.00006 0.00003 0.00008 1.94764 R151 1.90967 0.00001 0.00000 0.00001 0.00001 1.90968 R152 2.31237 0.00000 0.00000 0.00001 0.00001 2.31237 R153 2.87814 -0.00000 -0.00001 0.00000 -0.00001 2.87813 R154 2.06415 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0.00004 1.95358 A8 1.86260 -0.00000 0.00004 -0.00001 0.00003 1.86263 A9 1.83997 0.00001 -0.00001 -0.00002 -0.00004 1.83994 A10 1.86671 -0.00003 -0.00001 -0.00001 -0.00001 1.86670 A11 1.88937 0.00002 0.00000 0.00001 0.00001 1.88938 A12 2.06018 0.00002 -0.00001 0.00003 0.00002 2.06020 A13 1.86090 -0.00000 -0.00003 -0.00004 -0.00007 1.86082 A14 1.82180 0.00001 -0.00000 0.00003 0.00003 1.82183 A15 1.95209 -0.00002 0.00004 -0.00003 0.00001 1.95210 A16 1.91807 -0.00002 0.00001 0.00001 0.00002 1.91810 A17 1.89678 -0.00003 0.00006 -0.00009 -0.00003 1.89675 A18 2.09001 0.00010 -0.00000 0.00010 0.00010 2.09011 A19 1.87837 0.00001 -0.00003 0.00004 0.00000 1.87837 A20 1.81873 -0.00001 -0.00003 -0.00001 -0.00004 1.81869 A21 1.85109 -0.00006 -0.00002 -0.00004 -0.00006 1.85103 A22 1.75693 0.00001 0.00003 0.00002 0.00006 1.75699 A23 1.84626 -0.00010 -0.00008 -0.00004 -0.00012 1.84614 A24 1.85841 0.00003 0.00003 -0.00005 -0.00001 1.85839 A25 1.92907 0.00000 -0.00001 -0.00000 -0.00001 1.92906 A26 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0.00012 0.00024 0.02892 D349 -3.08414 -0.00000 0.00002 0.00010 0.00012 -3.08402 D350 3.10839 -0.00000 0.00004 0.00006 0.00010 3.10849 D351 -0.00443 -0.00000 -0.00006 0.00004 -0.00002 -0.00445 D352 -0.01203 -0.00000 -0.00005 -0.00007 -0.00012 -0.01214 D353 3.09403 -0.00000 -0.00011 -0.00006 -0.00017 3.09386 D354 -3.09214 0.00000 0.00003 -0.00001 0.00003 -3.09212 D355 0.01392 0.00000 -0.00003 0.00000 -0.00002 0.01389 D356 -3.12030 0.00000 0.00003 -0.00009 -0.00007 -3.12037 D357 -0.01414 0.00000 -0.00006 -0.00014 -0.00021 -0.01435 D358 -0.00708 0.00000 0.00013 -0.00007 0.00006 -0.00702 D359 3.09908 0.00000 0.00004 -0.00012 -0.00009 3.09900 D360 0.01480 -0.00000 -0.00014 0.00007 -0.00007 0.01473 D361 3.13443 -0.00000 -0.00006 0.00005 -0.00001 3.13443 D362 -3.08883 -0.00000 -0.00004 0.00012 0.00009 -3.08875 D363 0.03080 -0.00000 0.00004 0.00011 0.00015 0.03095 D364 -0.82768 0.00000 -0.00010 -0.00017 -0.00027 -0.82795 D365 1.25607 0.00000 -0.00006 -0.00020 -0.00025 1.25582 D366 -2.91701 -0.00000 -0.00012 -0.00015 -0.00027 -2.91729 D367 2.26983 -0.00000 -0.00021 -0.00023 -0.00044 2.26938 D368 -1.92960 -0.00000 -0.00017 -0.00026 -0.00043 -1.93004 D369 0.18050 -0.00000 -0.00023 -0.00022 -0.00045 0.18005 D370 3.08728 0.00000 0.00004 -0.00004 0.00001 3.08729 D371 -0.01852 0.00000 0.00011 -0.00005 0.00006 -0.01846 D372 -0.03393 0.00000 -0.00003 -0.00002 -0.00005 -0.03398 D373 -3.13973 0.00000 0.00004 -0.00003 0.00000 -3.13972 D374 -1.14405 0.00001 -0.00016 0.00008 -0.00009 -1.14414 D375 1.00559 0.00000 -0.00018 0.00008 -0.00011 1.00548 D376 3.10698 0.00000 -0.00016 0.00005 -0.00010 3.10687 D377 1.97211 0.00001 -0.00007 0.00006 -0.00002 1.97210 D378 -2.16143 0.00000 -0.00009 0.00006 -0.00004 -2.16146 D379 -0.06004 0.00000 -0.00007 0.00004 -0.00003 -0.06007 D380 1.15974 -0.00000 0.00003 -0.00001 0.00002 1.15976 D381 -3.03892 -0.00000 0.00003 0.00000 0.00004 -3.03888 D382 -0.95768 -0.00000 0.00002 0.00000 0.00002 -0.95765 D383 -1.06035 0.00000 0.00005 -0.00001 0.00004 -1.06031 D384 1.02418 0.00000 0.00005 0.00000 0.00005 1.02423 D385 3.10542 0.00000 0.00004 0.00000 0.00004 3.10546 D386 3.10432 0.00000 0.00003 0.00001 0.00004 3.10437 D387 -1.09433 0.00000 0.00003 0.00002 0.00005 -1.09427 D388 0.98691 0.00000 0.00002 0.00002 0.00004 0.98695 D389 0.06268 -0.00000 -0.00010 -0.00016 -0.00026 0.06243 D390 -3.06402 0.00000 -0.00012 -0.00014 -0.00025 -3.06427 D391 3.13616 0.00000 0.00005 0.00001 0.00006 3.13622 D392 0.00946 0.00000 0.00003 0.00004 0.00006 0.00952 D393 -0.12007 -0.00001 0.00014 0.00013 0.00027 -0.11980 D394 3.05219 0.00000 0.00012 0.00011 0.00023 3.05242 D395 3.09071 -0.00001 -0.00001 -0.00005 -0.00005 3.09066 D396 -0.02021 -0.00000 -0.00002 -0.00006 -0.00009 -0.02030 D397 -3.12160 -0.00000 -0.00004 0.00003 -0.00001 -3.12161 D398 0.02585 -0.00000 -0.00002 -0.00003 -0.00006 0.02579 D399 0.00528 -0.00000 -0.00002 0.00001 -0.00001 0.00527 D400 -3.13045 -0.00000 -0.00001 -0.00006 -0.00006 -3.13052 D401 -0.01667 0.00000 0.00000 -0.00004 -0.00004 -0.01671 D402 3.11626 0.00000 -0.00001 -0.00011 -0.00012 3.11614 D403 3.11874 -0.00000 -0.00001 0.00002 0.00001 3.11876 D404 -0.03152 0.00000 -0.00003 -0.00004 -0.00006 -0.03158 D405 -0.99477 -0.00000 -0.00003 0.00010 0.00007 -0.99470 D406 1.09929 -0.00000 -0.00003 0.00010 0.00006 1.09936 D407 -3.09609 -0.00000 -0.00003 0.00010 0.00007 -3.09602 D408 2.15400 0.00000 -0.00001 0.00002 0.00000 2.15401 D409 -2.03512 0.00000 -0.00001 0.00002 0.00000 -2.03512 D410 0.05268 0.00000 -0.00002 0.00002 0.00000 0.05268 D411 -3.08745 0.00001 -0.00001 0.00005 0.00005 -3.08740 D412 0.02374 0.00000 0.00001 0.00007 0.00008 0.02383 D413 0.06249 0.00001 0.00001 0.00011 0.00012 0.06261 D414 -3.10950 -0.00000 0.00003 0.00013 0.00016 -3.10935 D415 1.89050 -0.00000 -0.00013 0.00019 0.00007 1.89056 D416 -2.32037 -0.00000 -0.00010 0.00019 0.00009 -2.32027 D417 -0.27740 -0.00000 -0.00013 0.00020 0.00006 -0.27733 D418 -1.26138 0.00000 -0.00015 0.00012 -0.00003 -1.26141 D419 0.81094 0.00000 -0.00012 0.00012 0.00000 0.81094 D420 2.85391 0.00000 -0.00015 0.00012 -0.00003 2.85388 D421 1.82245 -0.00000 -0.00026 -0.00010 -0.00037 1.82208 D422 -2.36425 -0.00000 -0.00032 -0.00016 -0.00048 -2.36473 D423 -0.33039 -0.00000 -0.00037 -0.00011 -0.00048 -0.33087 D424 -0.29586 -0.00000 -0.00029 -0.00010 -0.00039 -0.29625 D425 1.80062 0.00000 -0.00035 -0.00015 -0.00050 1.80012 D426 -2.44870 0.00000 -0.00039 -0.00011 -0.00050 -2.44920 D427 -2.31405 -0.00000 -0.00028 -0.00010 -0.00038 -2.31444 D428 -0.21757 -0.00000 -0.00033 -0.00016 -0.00049 -0.21806 D429 1.81629 -0.00000 -0.00038 -0.00011 -0.00049 1.81580 D430 -3.05036 0.00000 0.00043 0.00011 0.00055 -3.04981 D431 0.09820 -0.00000 0.00043 0.00014 0.00057 0.09877 D432 1.10735 0.00000 0.00050 0.00016 0.00066 1.10802 D433 -2.02728 -0.00000 0.00050 0.00019 0.00069 -2.02659 D434 -0.86896 0.00000 0.00051 0.00014 0.00066 -0.86830 D435 2.27959 -0.00000 0.00051 0.00017 0.00068 2.28028 D436 -3.05169 0.00000 0.00036 -0.00010 0.00025 -3.05144 D437 -0.96686 0.00000 0.00046 -0.00010 0.00036 -0.96650 D438 1.11109 0.00000 0.00042 -0.00009 0.00033 1.11142 D439 0.08160 -0.00000 0.00050 -0.00019 0.00031 0.08191 D440 2.16644 -0.00000 0.00060 -0.00019 0.00041 2.16685 D441 -2.03880 -0.00000 0.00056 -0.00018 0.00038 -2.03842 D442 -2.55160 -0.00000 0.00085 -0.00011 0.00074 -2.55086 D443 -0.42263 -0.00000 0.00089 -0.00013 0.00076 -0.42188 D444 1.68072 0.00000 0.00093 -0.00013 0.00080 1.68152 D445 0.58521 0.00000 0.00081 0.00007 0.00087 0.58608 D446 2.71418 0.00000 0.00084 0.00005 0.00089 2.71507 D447 -1.46566 0.00000 0.00088 0.00006 0.00093 -1.46473 D448 -1.43553 0.00000 0.00178 0.00015 0.00193 -1.43361 D449 0.66260 0.00000 0.00161 0.00014 0.00175 0.66436 D450 2.77309 0.00000 0.00166 0.00014 0.00180 2.77490 D451 1.68214 -0.00000 0.00188 -0.00015 0.00172 1.68387 D452 -2.50290 -0.00000 0.00171 -0.00016 0.00155 -2.50135 D453 -0.39242 -0.00000 0.00176 -0.00016 0.00160 -0.39081 Item Value Threshold Converged? Maximum Force 0.000105 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.005431 0.010000 YES RMS Displacement 0.000535 0.006667 YES Predicted change in Energy=-8.109921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4536 -DE/DX = 0.0 ! ! R3 R(1,130) 1.3689 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5473 -DE/DX = 0.0 ! ! R6 R(3,16) 1.5503 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0969 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5289 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,11) 1.8436 -DE/DX = 0.0 ! ! R13 R(11,12) 1.8254 -DE/DX = 0.0 ! ! R14 R(11,55) 2.5408 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0932 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0922 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0933 -DE/DX = 0.0 ! ! R18 R(16,17) 1.2315 -DE/DX = 0.0 ! ! R19 R(16,136) 1.3624 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0157 -DE/DX = 0.0 ! ! R21 R(18,20) 1.4626 -DE/DX = 0.0 ! ! R22 R(18,139) 1.3755 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0948 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5435 -DE/DX = 0.0 ! ! R25 R(20,26) 1.538 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0951 -DE/DX = 0.0 ! ! R27 R(22,24) 1.094 -DE/DX = 0.0 ! ! R28 R(22,25) 1.8319 -DE/DX = 0.0 ! ! R29 R(25,77) 1.9017 -DE/DX = 0.0 ! ! R30 R(26,27) 1.2343 -DE/DX = 0.0 ! ! R31 R(26,145) 1.3481 -DE/DX = 0.0 ! ! R32 R(28,29) 1.0123 -DE/DX = 0.0 ! ! R33 R(28,30) 1.4525 -DE/DX = 0.0 ! ! R34 R(28,148) 1.3681 -DE/DX = 0.0 ! ! R35 R(30,31) 1.0958 -DE/DX = 0.0 ! ! R36 R(30,32) 1.5394 -DE/DX = 0.0 ! ! R37 R(30,36) 1.5401 -DE/DX = 0.0 ! ! R38 R(32,33) 1.0941 -DE/DX = 0.0 ! ! R39 R(32,34) 1.0932 -DE/DX = 0.0 ! ! R40 R(32,35) 1.842 -DE/DX = 0.0 ! ! R41 R(35,85) 1.8922 -DE/DX = 0.0 ! ! R42 R(36,37) 1.2367 -DE/DX = 0.0 ! ! R43 R(36,38) 1.3556 -DE/DX = 0.0 ! ! R44 R(38,39) 1.0224 -DE/DX = 0.0 ! ! R45 R(38,40) 1.4595 -DE/DX = 0.0 ! ! R46 R(40,41) 1.0943 -DE/DX = 0.0 ! ! R47 R(40,42) 1.5415 -DE/DX = 0.0 ! ! R48 R(40,53) 1.5455 -DE/DX = 0.0 ! ! R49 R(42,43) 1.0912 -DE/DX = 0.0 ! ! R50 R(42,44) 1.0984 -DE/DX = 0.0 ! ! R51 R(42,45) 1.4963 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3886 -DE/DX = 0.0 ! ! R53 R(45,51) 1.3729 -DE/DX = 0.0 ! ! R54 R(46,47) 1.009 -DE/DX = 0.0 ! ! R55 R(46,48) 1.3609 -DE/DX = 0.0 ! ! R56 R(48,49) 1.0795 -DE/DX = 0.0 ! ! R57 R(48,50) 1.3199 -DE/DX = 0.0 ! ! R58 R(50,51) 1.3794 -DE/DX = 0.0 ! ! R59 R(50,55) 2.0363 -DE/DX = 0.0 ! ! R60 R(51,52) 1.0789 -DE/DX = 0.0 ! ! R61 R(53,54) 1.2341 -DE/DX = 0.0 ! ! R62 R(53,154) 1.3591 -DE/DX = 0.0 ! ! R63 R(55,60) 2.0254 -DE/DX = 0.0 ! ! R64 R(55,71) 2.0426 -DE/DX = 0.0 ! ! R65 R(55,79) 2.0337 -DE/DX = 0.0 ! ! R66 R(55,87) 2.016 -DE/DX = 0.0 ! ! R67 R(56,61) 1.3962 -DE/DX = 0.0 ! ! R68 R(56,91) 1.3935 -DE/DX = 0.0 ! ! R69 R(56,127) 1.0905 -DE/DX = 0.0 ! ! R70 R(57,64) 1.387 -DE/DX = 0.0 ! ! R71 R(57,72) 1.4 -DE/DX = 0.0 ! ! R72 R(57,126) 1.0847 -DE/DX = 0.0 ! ! R73 R(58,75) 1.3976 -DE/DX = 0.0 ! ! R74 R(58,80) 1.3951 -DE/DX = 0.0 ! ! R75 R(58,125) 1.0853 -DE/DX = 0.0 ! ! R76 R(59,83) 1.3989 -DE/DX = 0.0 ! ! R77 R(59,88) 1.3886 -DE/DX = 0.0 ! ! R78 R(59,124) 1.0848 -DE/DX = 0.0 ! ! R79 R(60,61) 1.3701 -DE/DX = 0.0 ! ! R80 R(60,64) 1.3752 -DE/DX = 0.0 ! ! R81 R(61,62) 1.4653 -DE/DX = 0.0 ! ! R82 R(62,63) 1.3683 -DE/DX = 0.0 ! ! R83 R(62,66) 1.5054 -DE/DX = 0.0 ! ! R84 R(63,64) 1.4611 -DE/DX = 0.0 ! ! R85 R(63,65) 1.5019 -DE/DX = 0.0 ! ! R86 R(65,107) 1.0963 -DE/DX = 0.0 ! ! R87 R(65,108) 1.0966 -DE/DX = 0.0 ! ! R88 R(65,109) 1.1011 -DE/DX = 0.0 ! ! R89 R(66,67) 1.5474 -DE/DX = 0.0 ! ! R90 R(66,122) 1.0949 -DE/DX = 0.0 ! ! R91 R(66,123) 1.0968 -DE/DX = 0.0 ! ! R92 R(67,68) 1.5492 -DE/DX = 0.0 ! ! R93 R(67,118) 1.098 -DE/DX = 0.0 ! ! R94 R(67,119) 1.0939 -DE/DX = 0.0 ! ! R95 R(68,69) 1.2475 -DE/DX = 0.0 ! ! R96 R(68,70) 1.2845 -DE/DX = 0.0 ! ! R97 R(71,72) 1.3707 -DE/DX = 0.0 ! ! R98 R(71,75) 1.3706 -DE/DX = 0.0 ! ! R99 R(72,73) 1.4457 -DE/DX = 0.0 ! ! R100 R(73,74) 1.381 -DE/DX = 0.0 ! ! R101 R(73,76) 1.5026 -DE/DX = 0.0 ! ! R102 R(74,75) 1.4585 -DE/DX = 0.0 ! ! R103 R(74,77) 1.4959 -DE/DX = 0.0 ! ! R104 R(76,104) 1.0957 -DE/DX = 0.0 ! ! R105 R(76,105) 1.0998 -DE/DX = 0.0 ! ! R106 R(76,106) 1.0939 -DE/DX = 0.0 ! ! R107 R(77,78) 1.5353 -DE/DX = 0.0 ! ! R108 R(77,129) 1.0924 -DE/DX = 0.0 ! ! R109 R(78,115) 1.0934 -DE/DX = 0.0 ! ! R110 R(78,116) 1.0954 -DE/DX = 0.0 ! ! R111 R(78,117) 1.0968 -DE/DX = 0.0 ! ! R112 R(79,80) 1.3741 -DE/DX = 0.0 ! ! R113 R(79,83) 1.3654 -DE/DX = 0.0 ! ! R114 R(80,81) 1.4485 -DE/DX = 0.0 ! ! R115 R(81,82) 1.3784 -DE/DX = 0.0 ! ! R116 R(81,84) 1.5026 -DE/DX = 0.0 ! ! R117 R(82,83) 1.4594 -DE/DX = 0.0 ! ! R118 R(82,85) 1.4983 -DE/DX = 0.0 ! ! R119 R(84,101) 1.0985 -DE/DX = 0.0 ! ! R120 R(84,102) 1.0997 -DE/DX = 0.0 ! ! R121 R(84,103) 1.0934 -DE/DX = 0.0 ! ! R122 R(85,86) 1.536 -DE/DX = 0.0 ! ! R123 R(85,128) 1.0913 -DE/DX = 0.0 ! ! R124 R(86,112) 1.0934 -DE/DX = 0.0 ! ! R125 R(86,113) 1.0954 -DE/DX = 0.0 ! ! R126 R(86,114) 1.0968 -DE/DX = 0.0 ! ! R127 R(87,88) 1.3692 -DE/DX = 0.0 ! ! R128 R(87,91) 1.3712 -DE/DX = 0.0 ! ! R129 R(88,89) 1.4586 -DE/DX = 0.0 ! ! R130 R(89,90) 1.3678 -DE/DX = 0.0 ! ! R131 R(89,92) 1.5 -DE/DX = 0.0 ! ! R132 R(90,91) 1.4678 -DE/DX = 0.0 ! ! R133 R(90,93) 1.5028 -DE/DX = 0.0 ! ! R134 R(92,98) 1.0996 -DE/DX = 0.0 ! ! R135 R(92,99) 1.0991 -DE/DX = 0.0 ! ! R136 R(92,100) 1.094 -DE/DX = 0.0 ! ! R137 R(93,94) 1.5501 -DE/DX = 0.0 ! ! R138 R(93,120) 1.0981 -DE/DX = 0.0 ! ! R139 R(93,121) 1.0983 -DE/DX = 0.0 ! ! R140 R(94,95) 1.5741 -DE/DX = 0.0 ! ! R141 R(94,110) 1.0989 -DE/DX = 0.0 ! ! R142 R(94,111) 1.0962 -DE/DX = 0.0 ! ! R143 R(95,96) 1.2515 -DE/DX = 0.0 ! ! R144 R(95,97) 1.2662 -DE/DX = 0.0 ! ! R145 R(130,131) 1.2331 -DE/DX = 0.0 ! ! R146 R(130,132) 1.5228 -DE/DX = 0.0 ! ! R147 R(132,133) 1.0928 -DE/DX = 0.0 ! ! R148 R(132,134) 1.0971 -DE/DX = 0.0 ! ! R149 R(132,135) 1.0983 -DE/DX = 0.0 ! ! R150 R(136,137) 1.0306 -DE/DX = 0.0 ! ! R151 R(136,138) 1.0106 -DE/DX = 0.0 ! ! R152 R(139,140) 1.2237 -DE/DX = 0.0 ! ! R153 R(139,141) 1.523 -DE/DX = 0.0 ! ! R154 R(141,142) 1.0923 -DE/DX = 0.0 ! ! R155 R(141,143) 1.0948 -DE/DX = 0.0 ! ! R156 R(141,144) 1.0967 -DE/DX = 0.0 ! ! R157 R(145,146) 1.0233 -DE/DX = 0.0 ! ! R158 R(145,147) 1.0093 -DE/DX = 0.0 ! ! R159 R(148,149) 1.2296 -DE/DX = 0.0 ! ! R160 R(148,150) 1.5182 -DE/DX = 0.0 ! ! R161 R(150,151) 1.0951 -DE/DX = 0.0 ! ! R162 R(150,152) 1.096 -DE/DX = 0.0 ! ! R163 R(150,153) 1.0921 -DE/DX = 0.0 ! ! R164 R(154,155) 1.0212 -DE/DX = 0.0 ! ! R165 R(154,156) 1.0131 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3889 -DE/DX = 0.0 ! ! A2 A(2,1,130) 119.1489 -DE/DX = 0.0 ! ! A3 A(3,1,130) 120.9769 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.0737 -DE/DX = 0.0 ! ! A5 A(1,3,5) 111.6324 -DE/DX = 0.0 ! ! A6 A(1,3,16) 113.0057 -DE/DX = 0.0 ! ! A7 A(4,3,5) 111.9293 -DE/DX = 0.0 ! ! A8 A(4,3,16) 106.7192 -DE/DX = 0.0 ! ! A9 A(5,3,16) 105.4227 -DE/DX = 0.0 ! ! A10 A(3,5,6) 106.9547 -DE/DX = 0.0 ! ! A11 A(3,5,7) 108.253 -DE/DX = 0.0 ! ! A12 A(3,5,8) 118.0396 -DE/DX = 0.0 ! ! A13 A(6,5,7) 106.6214 -DE/DX = 0.0 ! ! A14 A(6,5,8) 104.3817 -DE/DX = 0.0 ! ! A15 A(7,5,8) 111.8466 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.8976 -DE/DX = 0.0 ! ! A17 A(5,8,10) 108.6775 -DE/DX = 0.0 ! ! A18 A(5,8,11) 119.749 -DE/DX = 0.0001 ! ! A19 A(9,8,10) 107.6228 -DE/DX = 0.0 ! ! A20 A(9,8,11) 104.2056 -DE/DX = 0.0 ! ! A21 A(10,8,11) 106.0596 -DE/DX = -0.0001 ! ! A22 A(8,11,12) 100.6648 -DE/DX = 0.0 ! ! A23 A(8,11,55) 105.7828 -DE/DX = -0.0001 ! ! A24 A(12,11,55) 106.4789 -DE/DX = 0.0 ! ! A25 A(11,12,13) 110.5277 -DE/DX = 0.0 ! ! A26 A(11,12,14) 106.7365 -DE/DX = 0.0 ! ! A27 A(11,12,15) 110.7224 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.5082 -DE/DX = 0.0 ! ! A29 A(13,12,15) 110.3444 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9157 -DE/DX = 0.0 ! ! A31 A(3,16,17) 121.9541 -DE/DX = 0.0 ! ! A32 A(3,16,136) 114.7553 -DE/DX = 0.0 ! ! A33 A(17,16,136) 123.2186 -DE/DX = 0.0 ! ! A34 A(19,18,20) 113.8694 -DE/DX = 0.0 ! ! A35 A(19,18,139) 116.2758 -DE/DX = 0.0 ! ! A36 A(20,18,139) 120.5039 -DE/DX = 0.0 ! ! A37 A(18,20,21) 110.6701 -DE/DX = 0.0 ! ! A38 A(18,20,22) 109.2921 -DE/DX = 0.0 ! ! A39 A(18,20,26) 113.256 -DE/DX = 0.0 ! ! A40 A(21,20,22) 110.0382 -DE/DX = 0.0 ! ! A41 A(21,20,26) 105.5858 -DE/DX = 0.0 ! ! A42 A(22,20,26) 107.9003 -DE/DX = 0.0 ! ! A43 A(20,22,23) 109.4999 -DE/DX = 0.0 ! ! A44 A(20,22,24) 109.6949 -DE/DX = 0.0 ! ! A45 A(20,22,25) 114.6842 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.7888 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.1301 -DE/DX = 0.0 ! ! A48 A(24,22,25) 107.8026 -DE/DX = 0.0 ! ! A49 A(22,25,77) 100.8142 -DE/DX = 0.0 ! ! A50 A(20,26,27) 118.9762 -DE/DX = 0.0 ! ! A51 A(20,26,145) 116.4373 -DE/DX = 0.0 ! ! A52 A(27,26,145) 124.3312 -DE/DX = 0.0 ! ! A53 A(29,28,30) 117.0682 -DE/DX = 0.0 ! ! A54 A(29,28,148) 119.8363 -DE/DX = 0.0 ! ! A55 A(30,28,148) 120.896 -DE/DX = 0.0 ! ! A56 A(28,30,31) 109.9271 -DE/DX = 0.0 ! ! A57 A(28,30,32) 110.79 -DE/DX = 0.0 ! ! A58 A(28,30,36) 112.3467 -DE/DX = 0.0 ! ! A59 A(31,30,32) 110.249 -DE/DX = 0.0 ! ! A60 A(31,30,36) 104.6451 -DE/DX = 0.0 ! ! A61 A(32,30,36) 108.7106 -DE/DX = 0.0 ! ! A62 A(30,32,33) 110.1402 -DE/DX = 0.0 ! ! A63 A(30,32,34) 108.4353 -DE/DX = 0.0 ! ! A64 A(30,32,35) 111.8233 -DE/DX = 0.0 ! ! A65 A(33,32,34) 108.4556 -DE/DX = 0.0 ! ! A66 A(33,32,35) 107.4735 -DE/DX = 0.0 ! ! A67 A(34,32,35) 110.4628 -DE/DX = 0.0 ! ! A68 A(32,35,85) 101.3029 -DE/DX = 0.0 ! ! A69 A(30,36,37) 120.4642 -DE/DX = 0.0 ! ! A70 A(30,36,38) 116.1546 -DE/DX = 0.0 ! ! A71 A(37,36,38) 123.3131 -DE/DX = 0.0 ! ! A72 A(36,38,39) 120.402 -DE/DX = 0.0 ! ! A73 A(36,38,40) 120.441 -DE/DX = 0.0 ! ! A74 A(39,38,40) 117.0507 -DE/DX = 0.0 ! ! A75 A(38,40,41) 106.5053 -DE/DX = 0.0 ! ! A76 A(38,40,42) 112.3782 -DE/DX = 0.0 ! ! A77 A(38,40,53) 107.2286 -DE/DX = 0.0 ! ! A78 A(41,40,42) 110.2858 -DE/DX = 0.0 ! ! A79 A(41,40,53) 108.6253 -DE/DX = 0.0 ! ! A80 A(42,40,53) 111.5988 -DE/DX = 0.0 ! ! A81 A(40,42,43) 108.756 -DE/DX = 0.0 ! ! A82 A(40,42,44) 107.3821 -DE/DX = 0.0 ! ! A83 A(40,42,45) 115.3122 -DE/DX = 0.0 ! ! A84 A(43,42,44) 105.7817 -DE/DX = 0.0 ! ! A85 A(43,42,45) 108.7416 -DE/DX = 0.0 ! ! A86 A(44,42,45) 110.4356 -DE/DX = 0.0 ! ! A87 A(42,45,46) 123.7892 -DE/DX = 0.0 ! ! A88 A(42,45,51) 131.6168 -DE/DX = 0.0 ! ! A89 A(46,45,51) 104.5885 -DE/DX = 0.0 ! ! A90 A(45,46,47) 126.4778 -DE/DX = 0.0 ! ! A91 A(45,46,48) 108.3295 -DE/DX = 0.0 ! ! A92 A(47,46,48) 125.181 -DE/DX = 0.0 ! ! A93 A(46,48,49) 124.2498 -DE/DX = 0.0 ! ! A94 A(46,48,50) 110.354 -DE/DX = 0.0 ! ! A95 A(49,48,50) 125.3957 -DE/DX = 0.0 ! ! A96 A(48,50,51) 106.4722 -DE/DX = 0.0 ! ! A97 A(48,50,55) 124.8999 -DE/DX = 0.0 ! ! A98 A(51,50,55) 128.6215 -DE/DX = 0.0 ! ! A99 A(45,51,50) 110.2548 -DE/DX = 0.0 ! ! A100 A(45,51,52) 128.3445 -DE/DX = 0.0 ! ! A101 A(50,51,52) 121.3951 -DE/DX = 0.0 ! ! A102 A(40,53,54) 123.2854 -DE/DX = 0.0 ! ! A103 A(40,53,154) 113.5412 -DE/DX = 0.0 ! ! A104 A(54,53,154) 123.1622 -DE/DX = 0.0 ! ! A105 A(11,55,60) 91.0261 -DE/DX = -0.0001 ! ! A106 A(11,55,71) 93.6892 -DE/DX = 0.0 ! ! A107 A(11,55,79) 88.1797 -DE/DX = 0.0 ! ! A108 A(11,55,87) 87.095 -DE/DX = 0.0 ! ! A109 A(50,55,60) 90.939 -DE/DX = 0.0 ! ! A110 A(50,55,71) 89.9147 -DE/DX = 0.0 ! ! A111 A(50,55,79) 89.8636 -DE/DX = 0.0 ! ! A112 A(50,55,87) 89.3052 -DE/DX = 0.0 ! ! A113 A(60,55,71) 90.4347 -DE/DX = 0.0 ! ! A114 A(60,55,87) 89.446 -DE/DX = 0.0 ! ! A115 A(71,55,79) 89.4593 -DE/DX = 0.0 ! ! A116 A(79,55,87) 90.671 -DE/DX = 0.0 ! ! A117 A(61,56,91) 125.2394 -DE/DX = 0.0 ! ! A118 A(61,56,127) 117.8643 -DE/DX = 0.0 ! ! A119 A(91,56,127) 116.8955 -DE/DX = 0.0 ! ! A120 A(64,57,72) 126.7751 -DE/DX = 0.0 ! ! A121 A(64,57,126) 116.4675 -DE/DX = 0.0 ! ! A122 A(72,57,126) 116.7148 -DE/DX = 0.0 ! ! A123 A(75,58,80) 126.311 -DE/DX = 0.0 ! ! A124 A(75,58,125) 117.6013 -DE/DX = 0.0 ! ! A125 A(80,58,125) 116.0868 -DE/DX = 0.0 ! ! A126 A(83,59,88) 126.6776 -DE/DX = 0.0 ! ! A127 A(83,59,124) 117.5337 -DE/DX = 0.0 ! ! A128 A(88,59,124) 115.7816 -DE/DX = 0.0 ! ! A129 A(55,60,61) 127.1165 -DE/DX = 0.0 ! ! A130 A(55,60,64) 126.9288 -DE/DX = 0.0 ! ! A131 A(61,60,64) 105.4112 -DE/DX = 0.0 ! ! A132 A(56,61,60) 124.7559 -DE/DX = 0.0 ! ! A133 A(56,61,62) 124.0499 -DE/DX = 0.0 ! ! A134 A(60,61,62) 111.1919 -DE/DX = 0.0 ! ! A135 A(61,62,63) 105.9072 -DE/DX = 0.0 ! ! A136 A(61,62,66) 124.9643 -DE/DX = -0.0001 ! ! A137 A(63,62,66) 128.7849 -DE/DX = 0.0 ! ! A138 A(62,63,64) 106.4488 -DE/DX = 0.0 ! ! A139 A(62,63,65) 127.2444 -DE/DX = 0.0 ! ! A140 A(64,63,65) 126.247 -DE/DX = 0.0 ! ! A141 A(57,64,60) 124.4293 -DE/DX = 0.0 ! ! A142 A(57,64,63) 124.58 -DE/DX = 0.0 ! ! A143 A(60,64,63) 110.9305 -DE/DX = 0.0 ! ! A144 A(63,65,107) 109.2153 -DE/DX = 0.0 ! ! A145 A(63,65,108) 111.7747 -DE/DX = 0.0 ! ! A146 A(63,65,109) 111.8717 -DE/DX = 0.0 ! ! A147 A(107,65,108) 107.7619 -DE/DX = 0.0 ! ! A148 A(107,65,109) 108.9777 -DE/DX = 0.0 ! ! A149 A(108,65,109) 107.1126 -DE/DX = 0.0 ! ! A150 A(62,66,67) 112.6765 -DE/DX = 0.0 ! ! A151 A(62,66,122) 109.5675 -DE/DX = 0.0 ! ! A152 A(62,66,123) 110.4854 -DE/DX = 0.0 ! ! A153 A(67,66,122) 108.2535 -DE/DX = 0.0001 ! ! A154 A(67,66,123) 107.2314 -DE/DX = 0.0 ! ! A155 A(122,66,123) 108.5038 -DE/DX = 0.0 ! ! A156 A(66,67,68) 116.0926 -DE/DX = 0.0001 ! ! A157 A(66,67,118) 108.1483 -DE/DX = 0.0 ! ! A158 A(66,67,119) 109.876 -DE/DX = 0.0 ! ! A159 A(68,67,118) 108.0607 -DE/DX = 0.0 ! ! A160 A(68,67,119) 109.6027 -DE/DX = 0.0 ! ! A161 A(118,67,119) 104.3878 -DE/DX = 0.0 ! ! A162 A(67,68,69) 119.5016 -DE/DX = 0.0 ! ! A163 A(67,68,70) 114.3563 -DE/DX = 0.0 ! ! A164 A(69,68,70) 126.0822 -DE/DX = 0.0 ! ! A165 A(55,71,72) 125.8827 -DE/DX = 0.0 ! ! A166 A(55,71,75) 127.7026 -DE/DX = 0.0 ! ! A167 A(72,71,75) 106.3839 -DE/DX = 0.0 ! ! A168 A(57,72,71) 125.1954 -DE/DX = 0.0 ! ! A169 A(57,72,73) 123.9562 -DE/DX = 0.0 ! ! A170 A(71,72,73) 110.8289 -DE/DX = 0.0 ! ! A171 A(72,73,74) 106.3103 -DE/DX = 0.0 ! ! A172 A(72,73,76) 124.7693 -DE/DX = 0.0 ! ! A173 A(74,73,76) 128.9204 -DE/DX = 0.0 ! ! A174 A(73,74,75) 106.2365 -DE/DX = 0.0 ! ! A175 A(73,74,77) 128.9049 -DE/DX = 0.0 ! ! A176 A(75,74,77) 124.8566 -DE/DX = 0.0 ! ! A177 A(58,75,71) 124.2389 -DE/DX = 0.0 ! ! A178 A(58,75,74) 125.5199 -DE/DX = 0.0 ! ! A179 A(71,75,74) 110.2386 -DE/DX = 0.0 ! ! A180 A(73,76,104) 111.2056 -DE/DX = 0.0 ! ! A181 A(73,76,105) 111.9996 -DE/DX = 0.0 ! ! A182 A(73,76,106) 111.4184 -DE/DX = 0.0 ! ! A183 A(104,76,105) 106.751 -DE/DX = 0.0 ! ! A184 A(104,76,106) 107.3567 -DE/DX = 0.0 ! ! A185 A(105,76,106) 107.8602 -DE/DX = 0.0 ! ! A186 A(25,77,74) 112.8339 -DE/DX = 0.0 ! ! A187 A(25,77,78) 106.0622 -DE/DX = 0.0 ! ! A188 A(25,77,129) 104.814 -DE/DX = 0.0 ! ! A189 A(74,77,78) 114.9843 -DE/DX = 0.0 ! ! A190 A(74,77,129) 109.7608 -DE/DX = 0.0 ! ! A191 A(78,77,129) 107.7697 -DE/DX = 0.0 ! ! A192 A(77,78,115) 111.8137 -DE/DX = 0.0 ! ! A193 A(77,78,116) 108.8902 -DE/DX = 0.0 ! ! A194 A(77,78,117) 111.2642 -DE/DX = 0.0 ! ! A195 A(115,78,116) 107.7714 -DE/DX = 0.0 ! ! A196 A(115,78,117) 108.4774 -DE/DX = 0.0 ! ! A197 A(116,78,117) 108.5103 -DE/DX = 0.0 ! ! A198 A(55,79,80) 127.003 -DE/DX = 0.0 ! ! A199 A(55,79,83) 126.5033 -DE/DX = 0.0 ! ! A200 A(80,79,83) 106.3891 -DE/DX = 0.0 ! ! A201 A(58,80,79) 125.2341 -DE/DX = 0.0 ! ! A202 A(58,80,81) 124.0631 -DE/DX = 0.0 ! ! A203 A(79,80,81) 110.6809 -DE/DX = 0.0 ! ! A204 A(80,81,82) 106.247 -DE/DX = 0.0 ! ! A205 A(80,81,84) 124.2275 -DE/DX = 0.0 ! ! A206 A(82,81,84) 129.4885 -DE/DX = 0.0 ! ! A207 A(81,82,83) 106.3023 -DE/DX = 0.0 ! ! A208 A(81,82,85) 129.6885 -DE/DX = 0.0 ! ! A209 A(83,82,85) 123.9969 -DE/DX = 0.0 ! ! A210 A(59,83,79) 124.4927 -DE/DX = 0.0 ! ! A211 A(59,83,82) 125.1024 -DE/DX = 0.0 ! ! A212 A(79,83,82) 110.3707 -DE/DX = 0.0 ! ! A213 A(81,84,101) 110.8448 -DE/DX = 0.0 ! ! A214 A(81,84,102) 112.2238 -DE/DX = 0.0 ! ! A215 A(81,84,103) 111.6013 -DE/DX = 0.0 ! ! A216 A(101,84,102) 106.8567 -DE/DX = 0.0 ! ! A217 A(101,84,103) 107.436 -DE/DX = 0.0 ! ! A218 A(102,84,103) 107.6235 -DE/DX = 0.0 ! ! A219 A(35,85,82) 114.0679 -DE/DX = 0.0 ! ! A220 A(35,85,86) 106.3448 -DE/DX = 0.0 ! ! A221 A(35,85,128) 104.5466 -DE/DX = 0.0 ! ! A222 A(82,85,86) 114.8944 -DE/DX = 0.0 ! ! A223 A(82,85,128) 109.0419 -DE/DX = 0.0 ! ! A224 A(86,85,128) 107.2517 -DE/DX = 0.0 ! ! A225 A(85,86,112) 112.0413 -DE/DX = 0.0 ! ! A226 A(85,86,113) 108.9186 -DE/DX = 0.0 ! ! A227 A(85,86,114) 111.036 -DE/DX = 0.0 ! ! A228 A(112,86,113) 108.0133 -DE/DX = 0.0 ! ! A229 A(112,86,114) 108.3603 -DE/DX = 0.0 ! ! A230 A(113,86,114) 108.3601 -DE/DX = 0.0 ! ! A231 A(55,87,88) 126.4046 -DE/DX = 0.0 ! ! A232 A(55,87,91) 127.5948 -DE/DX = 0.0 ! ! A233 A(88,87,91) 105.8707 -DE/DX = 0.0 ! ! A234 A(59,88,87) 125.1722 -DE/DX = 0.0 ! ! A235 A(59,88,89) 124.137 -DE/DX = 0.0 ! ! A236 A(87,88,89) 110.6849 -DE/DX = 0.0 ! ! A237 A(88,89,90) 106.8706 -DE/DX = 0.0 ! ! A238 A(88,89,92) 124.4783 -DE/DX = 0.0 ! ! A239 A(90,89,92) 128.6501 -DE/DX = 0.0 ! ! A240 A(89,90,91) 105.6249 -DE/DX = 0.0 ! ! A241 A(89,90,93) 128.6083 -DE/DX = 0.0 ! ! A242 A(91,90,93) 125.7648 -DE/DX = 0.0 ! ! A243 A(56,91,87) 124.8846 -DE/DX = 0.0 ! ! A244 A(56,91,90) 124.1582 -DE/DX = 0.0 ! ! A245 A(87,91,90) 110.9322 -DE/DX = 0.0 ! ! A246 A(89,92,98) 112.1425 -DE/DX = 0.0 ! ! A247 A(89,92,99) 111.6665 -DE/DX = 0.0 ! ! A248 A(89,92,100) 111.0108 -DE/DX = 0.0 ! ! A249 A(98,92,99) 106.9177 -DE/DX = 0.0 ! ! A250 A(98,92,100) 107.6001 -DE/DX = 0.0 ! ! A251 A(99,92,100) 107.2439 -DE/DX = 0.0 ! ! A252 A(90,93,94) 115.6289 -DE/DX = 0.0 ! ! A253 A(90,93,120) 109.9156 -DE/DX = 0.0 ! ! A254 A(90,93,121) 108.0463 -DE/DX = 0.0 ! ! A255 A(94,93,120) 105.0821 -DE/DX = 0.0 ! ! A256 A(94,93,121) 110.3648 -DE/DX = 0.0 ! ! A257 A(120,93,121) 107.5213 -DE/DX = 0.0 ! ! A258 A(93,94,95) 114.8071 -DE/DX = 0.0 ! ! A259 A(93,94,110) 109.7197 -DE/DX = 0.0 ! ! A260 A(93,94,111) 111.3014 -DE/DX = 0.0 ! ! A261 A(95,94,110) 106.6916 -DE/DX = 0.0 ! ! A262 A(95,94,111) 108.2098 -DE/DX = 0.0 ! ! A263 A(110,94,111) 105.6164 -DE/DX = 0.0 ! ! A264 A(94,95,96) 114.5394 -DE/DX = 0.0 ! ! A265 A(94,95,97) 116.7113 -DE/DX = 0.0 ! ! A266 A(96,95,97) 128.7479 -DE/DX = 0.0 ! ! A267 A(1,130,131) 123.2377 -DE/DX = 0.0 ! ! A268 A(1,130,132) 114.4163 -DE/DX = 0.0 ! ! A269 A(131,130,132) 122.3442 -DE/DX = 0.0 ! ! A270 A(130,132,133) 108.3247 -DE/DX = 0.0 ! ! A271 A(130,132,134) 109.9547 -DE/DX = 0.0 ! ! A272 A(130,132,135) 114.1542 -DE/DX = 0.0 ! ! A273 A(133,132,134) 109.3565 -DE/DX = 0.0 ! ! A274 A(133,132,135) 108.8928 -DE/DX = 0.0 ! ! A275 A(134,132,135) 106.0758 -DE/DX = 0.0 ! ! A276 A(16,136,137) 122.3863 -DE/DX = 0.0 ! ! A277 A(16,136,138) 115.7231 -DE/DX = 0.0 ! ! A278 A(137,136,138) 118.4879 -DE/DX = 0.0 ! ! A279 A(18,139,140) 122.7159 -DE/DX = 0.0 ! ! A280 A(18,139,141) 115.0837 -DE/DX = 0.0 ! ! A281 A(140,139,141) 122.1998 -DE/DX = 0.0 ! ! A282 A(139,141,142) 108.8597 -DE/DX = 0.0 ! ! A283 A(139,141,143) 112.8978 -DE/DX = 0.0 ! ! A284 A(139,141,144) 109.1573 -DE/DX = 0.0 ! ! A285 A(142,141,143) 109.6293 -DE/DX = 0.0 ! ! A286 A(142,141,144) 107.8645 -DE/DX = 0.0 ! ! A287 A(143,141,144) 108.3088 -DE/DX = 0.0 ! ! A288 A(26,145,146) 120.8784 -DE/DX = 0.0 ! ! A289 A(26,145,147) 119.4931 -DE/DX = 0.0 ! ! A290 A(146,145,147) 119.5392 -DE/DX = 0.0 ! ! A291 A(28,148,149) 121.5068 -DE/DX = 0.0 ! ! A292 A(28,148,150) 115.4054 -DE/DX = 0.0 ! ! A293 A(149,148,150) 123.0733 -DE/DX = 0.0 ! ! A294 A(148,150,151) 110.733 -DE/DX = 0.0 ! ! A295 A(148,150,152) 111.9923 -DE/DX = 0.0 ! ! A296 A(148,150,153) 108.5652 -DE/DX = 0.0 ! ! A297 A(151,150,152) 107.6877 -DE/DX = 0.0 ! ! A298 A(151,150,153) 108.3764 -DE/DX = 0.0 ! ! A299 A(152,150,153) 109.4179 -DE/DX = 0.0 ! ! A300 A(53,154,155) 116.4502 -DE/DX = 0.0 ! ! A301 A(53,154,156) 115.671 -DE/DX = 0.0 ! ! A302 A(155,154,156) 117.0747 -DE/DX = 0.0 ! ! A303 L(11,55,50,60,-1) 181.965 -DE/DX = 0.0 ! ! A304 L(60,55,79,11,-1) 179.2058 -DE/DX = 0.0 ! ! A305 L(71,55,87,11,-1) 180.7843 -DE/DX = 0.0 ! ! A306 L(11,55,50,60,-2) 183.6195 -DE/DX = 0.0 ! ! A307 L(60,55,79,11,-2) 180.1577 -DE/DX = 0.0 ! ! A308 L(71,55,87,11,-2) 179.8949 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -171.9437 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -48.437 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) 70.1958 -DE/DX = 0.0 ! ! D4 D(130,1,3,4) 32.0277 -DE/DX = 0.0 ! ! D5 D(130,1,3,5) 155.5343 -DE/DX = 0.0 ! ! D6 D(130,1,3,16) -85.8329 -DE/DX = 0.0 ! ! D7 D(2,1,130,131) -168.4945 -DE/DX = 0.0 ! ! D8 D(2,1,130,132) 11.0254 -DE/DX = 0.0 ! ! D9 D(3,1,130,131) -13.3457 -DE/DX = 0.0 ! ! D10 D(3,1,130,132) 166.1742 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 68.469 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -176.9841 -DE/DX = 0.0 ! ! D13 D(1,3,5,8) -48.6969 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -170.2363 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -55.6895 -DE/DX = 0.0 ! ! D16 D(4,3,5,8) 72.5977 -DE/DX = 0.0 ! ! D17 D(16,3,5,6) -54.593 -DE/DX = 0.0 ! ! D18 D(16,3,5,7) 59.9539 -DE/DX = 0.0 ! ! D19 D(16,3,5,8) -171.7589 -DE/DX = 0.0 ! ! D20 D(1,3,16,17) 142.1391 -DE/DX = 0.0 ! ! D21 D(1,3,16,136) -40.8538 -DE/DX = 0.0 ! ! D22 D(4,3,16,17) 23.4889 -DE/DX = 0.0 ! ! D23 D(4,3,16,136) -159.5041 -DE/DX = 0.0 ! ! D24 D(5,3,16,17) -95.6797 -DE/DX = 0.0 ! ! D25 D(5,3,16,136) 81.3274 -DE/DX = 0.0 ! ! D26 D(3,5,8,9) 39.2531 -DE/DX = 0.0 ! ! D27 D(3,5,8,10) 156.7837 -DE/DX = 0.0 ! ! D28 D(3,5,8,11) -81.2417 -DE/DX = -0.0001 ! ! D29 D(6,5,8,9) -79.2791 -DE/DX = 0.0 ! ! D30 D(6,5,8,10) 38.2516 -DE/DX = 0.0 ! ! D31 D(6,5,8,11) 160.2261 -DE/DX = 0.0 ! ! D32 D(7,5,8,9) 165.8263 -DE/DX = 0.0 ! ! D33 D(7,5,8,10) -76.643 -DE/DX = 0.0 ! ! D34 D(7,5,8,11) 45.3315 -DE/DX = 0.0 ! ! D35 D(5,8,11,12) -55.0308 -DE/DX = 0.0 ! ! D36 D(5,8,11,55) -165.713 -DE/DX = 0.0 ! ! D37 D(9,8,11,12) -178.3323 -DE/DX = 0.0 ! ! D38 D(9,8,11,55) 70.9855 -DE/DX = 0.0 ! ! D39 D(10,8,11,12) 68.2236 -DE/DX = 0.0 ! ! D40 D(10,8,11,55) -42.4586 -DE/DX = 0.0 ! ! D41 D(8,11,12,13) 70.1607 -DE/DX = 0.0001 ! ! D42 D(8,11,12,14) -170.8298 -DE/DX = 0.0001 ! ! D43 D(8,11,12,15) -52.4254 -DE/DX = 0.0001 ! ! D44 D(55,11,12,13) -179.6981 -DE/DX = -0.0001 ! ! D45 D(55,11,12,14) -60.6887 -DE/DX = -0.0001 ! ! D46 D(55,11,12,15) 57.7158 -DE/DX = -0.0001 ! ! D47 D(8,11,55,60) -1.7348 -DE/DX = 0.0 ! ! D48 D(8,11,55,71) 88.767 -DE/DX = 0.0 ! ! D49 D(8,11,55,79) 178.1075 -DE/DX = 0.0 ! ! D50 D(8,11,55,87) -91.1279 -DE/DX = 0.0 ! ! D51 D(12,11,55,60) -108.2435 -DE/DX = 0.0 ! ! D52 D(12,11,55,71) -17.7417 -DE/DX = 0.0 ! ! D53 D(12,11,55,79) 71.5988 -DE/DX = 0.0 ! ! D54 D(12,11,55,87) 162.3634 -DE/DX = 0.0 ! ! D55 D(3,16,136,137) -11.5475 -DE/DX = 0.0 ! ! D56 D(3,16,136,138) -170.3809 -DE/DX = 0.0 ! ! D57 D(17,16,136,137) 165.417 -DE/DX = 0.0 ! ! D58 D(17,16,136,138) 6.5836 -DE/DX = 0.0 ! ! D59 D(19,18,20,21) -95.9757 -DE/DX = 0.0 ! ! D60 D(19,18,20,22) 25.3613 -DE/DX = 0.0 ! ! D61 D(19,18,20,26) 145.6847 -DE/DX = 0.0 ! ! D62 D(139,18,20,21) 49.3658 -DE/DX = 0.0 ! ! D63 D(139,18,20,22) 170.7028 -DE/DX = 0.0 ! ! D64 D(139,18,20,26) -68.9738 -DE/DX = 0.0 ! ! D65 D(19,18,139,140) 160.3111 -DE/DX = 0.0 ! ! D66 D(19,18,139,141) -19.9645 -DE/DX = 0.0 ! ! D67 D(20,18,139,140) 15.7597 -DE/DX = 0.0 ! ! D68 D(20,18,139,141) -164.516 -DE/DX = 0.0 ! ! D69 D(18,20,22,23) 60.9405 -DE/DX = 0.0 ! ! D70 D(18,20,22,24) 179.0392 -DE/DX = 0.0 ! ! D71 D(18,20,22,25) -59.5001 -DE/DX = 0.0 ! ! D72 D(21,20,22,23) -177.3404 -DE/DX = 0.0 ! ! D73 D(21,20,22,24) -59.2417 -DE/DX = 0.0 ! ! D74 D(21,20,22,25) 62.219 -DE/DX = 0.0 ! ! D75 D(26,20,22,23) -62.6101 -DE/DX = 0.0 ! ! D76 D(26,20,22,24) 55.4886 -DE/DX = 0.0 ! ! D77 D(26,20,22,25) 176.9493 -DE/DX = 0.0 ! ! D78 D(18,20,26,27) 149.2793 -DE/DX = 0.0 ! ! D79 D(18,20,26,145) -36.2729 -DE/DX = 0.0 ! ! D80 D(21,20,26,27) 28.0311 -DE/DX = 0.0 ! ! D81 D(21,20,26,145) -157.521 -DE/DX = 0.0 ! ! D82 D(22,20,26,27) -89.6092 -DE/DX = 0.0 ! ! D83 D(22,20,26,145) 84.8386 -DE/DX = 0.0 ! ! D84 D(20,22,25,77) -92.9413 -DE/DX = 0.0 ! ! D85 D(23,22,25,77) 145.3171 -DE/DX = 0.0 ! ! D86 D(24,22,25,77) 29.5483 -DE/DX = 0.0 ! ! D87 D(22,25,77,74) -55.5152 -DE/DX = 0.0 ! ! D88 D(22,25,77,78) 177.7486 -DE/DX = 0.0 ! ! D89 D(22,25,77,129) 63.879 -DE/DX = 0.0 ! ! D90 D(20,26,145,146) -173.2434 -DE/DX = 0.0 ! ! D91 D(20,26,145,147) 10.209 -DE/DX = 0.0 ! ! D92 D(27,26,145,146) 0.8737 -DE/DX = 0.0 ! ! D93 D(27,26,145,147) -175.674 -DE/DX = 0.0 ! ! D94 D(29,28,30,31) -112.71 -DE/DX = 0.0 ! ! D95 D(29,28,30,32) 9.3916 -DE/DX = 0.0 ! ! D96 D(29,28,30,36) 131.1989 -DE/DX = 0.0 ! ! D97 D(148,28,30,31) 50.4091 -DE/DX = 0.0 ! ! D98 D(148,28,30,32) 172.5107 -DE/DX = 0.0 ! ! D99 D(148,28,30,36) -65.682 -DE/DX = 0.0 ! ! D100 D(29,28,148,149) 172.1754 -DE/DX = 0.0 ! ! D101 D(29,28,148,150) -9.1714 -DE/DX = 0.0 ! ! D102 D(30,28,148,149) 9.5182 -DE/DX = 0.0 ! ! D103 D(30,28,148,150) -171.8286 -DE/DX = 0.0 ! ! D104 D(28,30,32,33) 63.5517 -DE/DX = 0.0 ! ! D105 D(28,30,32,34) -177.9145 -DE/DX = 0.0 ! ! D106 D(28,30,32,35) -55.8791 -DE/DX = 0.0 ! ! D107 D(31,30,32,33) -174.5351 -DE/DX = 0.0 ! ! D108 D(31,30,32,34) -56.0012 -DE/DX = 0.0 ! ! D109 D(31,30,32,35) 66.0342 -DE/DX = 0.0 ! ! D110 D(36,30,32,33) -60.3639 -DE/DX = 0.0 ! ! D111 D(36,30,32,34) 58.17 -DE/DX = 0.0 ! ! D112 D(36,30,32,35) -179.7946 -DE/DX = 0.0 ! ! D113 D(28,30,36,37) 145.4181 -DE/DX = 0.0 ! ! D114 D(28,30,36,38) -37.4849 -DE/DX = 0.0 ! ! D115 D(31,30,36,37) 26.1893 -DE/DX = 0.0 ! ! D116 D(31,30,36,38) -156.7137 -DE/DX = 0.0 ! ! D117 D(32,30,36,37) -91.5979 -DE/DX = 0.0 ! ! D118 D(32,30,36,38) 85.4991 -DE/DX = 0.0 ! ! D119 D(30,32,35,85) 153.8993 -DE/DX = 0.0 ! ! D120 D(33,32,35,85) 32.9087 -DE/DX = 0.0 ! ! D121 D(34,32,35,85) -85.236 -DE/DX = 0.0 ! ! D122 D(32,35,85,82) -45.3513 -DE/DX = 0.0 ! ! D123 D(32,35,85,86) -173.0445 -DE/DX = 0.0 ! ! D124 D(32,35,85,128) 73.6649 -DE/DX = 0.0 ! ! D125 D(30,36,38,39) 14.5055 -DE/DX = 0.0 ! ! D126 D(30,36,38,40) 177.523 -DE/DX = 0.0 ! ! D127 D(37,36,38,39) -168.4888 -DE/DX = 0.0 ! ! D128 D(37,36,38,40) -5.4713 -DE/DX = 0.0 ! ! D129 D(36,38,40,41) 34.7008 -DE/DX = 0.0 ! ! D130 D(36,38,40,42) 155.5683 -DE/DX = 0.0 ! ! D131 D(36,38,40,53) -81.4438 -DE/DX = 0.0 ! ! D132 D(39,38,40,41) -161.7303 -DE/DX = 0.0 ! ! D133 D(39,38,40,42) -40.8628 -DE/DX = 0.0 ! ! D134 D(39,38,40,53) 82.1251 -DE/DX = 0.0 ! ! D135 D(38,40,42,43) 64.5169 -DE/DX = 0.0 ! ! D136 D(38,40,42,44) 178.5503 -DE/DX = 0.0 ! ! D137 D(38,40,42,45) -57.8922 -DE/DX = 0.0 ! ! D138 D(41,40,42,43) -176.8143 -DE/DX = 0.0 ! ! D139 D(41,40,42,44) -62.7809 -DE/DX = 0.0 ! ! D140 D(41,40,42,45) 60.7766 -DE/DX = 0.0 ! ! D141 D(53,40,42,43) -55.9806 -DE/DX = 0.0 ! ! D142 D(53,40,42,44) 58.0528 -DE/DX = 0.0 ! ! D143 D(53,40,42,45) -178.3897 -DE/DX = 0.0 ! ! D144 D(38,40,53,54) -97.0582 -DE/DX = 0.0 ! ! D145 D(38,40,53,154) 81.7536 -DE/DX = 0.0 ! ! D146 D(41,40,53,54) 148.2081 -DE/DX = 0.0 ! ! D147 D(41,40,53,154) -32.9802 -DE/DX = 0.0 ! ! D148 D(42,40,53,54) 26.4101 -DE/DX = 0.0 ! ! D149 D(42,40,53,154) -154.7781 -DE/DX = 0.0 ! ! D150 D(40,42,45,46) -87.3121 -DE/DX = 0.0 ! ! D151 D(40,42,45,51) 93.6774 -DE/DX = 0.0 ! ! D152 D(43,42,45,46) 150.2711 -DE/DX = 0.0 ! ! D153 D(43,42,45,51) -28.7393 -DE/DX = 0.0 ! ! D154 D(44,42,45,46) 34.6186 -DE/DX = 0.0 ! ! D155 D(44,42,45,51) -144.3919 -DE/DX = 0.0 ! ! D156 D(42,45,46,47) -0.1219 -DE/DX = 0.0 ! ! D157 D(42,45,46,48) -178.923 -DE/DX = 0.0 ! ! D158 D(51,45,46,47) 179.1137 -DE/DX = 0.0 ! ! D159 D(51,45,46,48) 0.3126 -DE/DX = 0.0 ! ! D160 D(42,45,51,50) 178.9359 -DE/DX = 0.0 ! ! D161 D(42,45,51,52) -1.9223 -DE/DX = 0.0 ! ! D162 D(46,45,51,50) -0.2143 -DE/DX = 0.0 ! ! D163 D(46,45,51,52) 178.9275 -DE/DX = 0.0 ! ! D164 D(45,46,48,49) 179.4459 -DE/DX = 0.0 ! ! D165 D(45,46,48,50) -0.3106 -DE/DX = 0.0 ! ! D166 D(47,46,48,49) 0.6254 -DE/DX = 0.0 ! ! D167 D(47,46,48,50) -179.1312 -DE/DX = 0.0 ! ! D168 D(46,48,50,51) 0.1708 -DE/DX = 0.0 ! ! D169 D(46,48,50,55) -178.9788 -DE/DX = 0.0 ! ! D170 D(49,48,50,51) -179.5824 -DE/DX = 0.0 ! ! D171 D(49,48,50,55) 1.2681 -DE/DX = 0.0 ! ! D172 D(48,50,51,45) 0.0337 -DE/DX = 0.0 ! ! D173 D(48,50,51,52) -179.1778 -DE/DX = 0.0 ! ! D174 D(55,50,51,45) 179.1409 -DE/DX = 0.0 ! ! D175 D(55,50,51,52) -0.0705 -DE/DX = 0.0 ! ! D176 D(48,50,55,60) -44.6947 -DE/DX = 0.0 ! ! D177 D(48,50,55,71) -135.1281 -DE/DX = 0.0 ! ! D178 D(48,50,55,79) 135.4124 -DE/DX = 0.0 ! ! D179 D(48,50,55,87) 44.7397 -DE/DX = 0.0 ! ! D180 D(51,50,55,60) 136.3491 -DE/DX = 0.0 ! ! D181 D(51,50,55,71) 45.9158 -DE/DX = 0.0 ! ! D182 D(51,50,55,79) -43.5437 -DE/DX = 0.0 ! ! D183 D(51,50,55,87) -134.2164 -DE/DX = 0.0 ! ! D184 D(40,53,154,155) -18.4873 -DE/DX = 0.0 ! ! D185 D(40,53,154,156) -161.9201 -DE/DX = 0.0 ! ! D186 D(54,53,154,155) 160.3261 -DE/DX = 0.0 ! ! D187 D(54,53,154,156) 16.8933 -DE/DX = 0.0 ! ! D188 D(11,55,60,61) -80.9513 -DE/DX = 0.0 ! ! D189 D(11,55,60,64) 89.3383 -DE/DX = 0.0 ! ! D190 D(50,55,60,61) 95.4292 -DE/DX = 0.0 ! ! D191 D(50,55,60,64) -94.2812 -DE/DX = 0.0 ! ! D192 D(71,55,60,61) -174.6491 -DE/DX = 0.0 ! ! D193 D(71,55,60,64) -4.3594 -DE/DX = 0.0 ! ! D194 D(87,55,60,61) 6.1332 -DE/DX = 0.0 ! ! D195 D(87,55,60,64) 176.4228 -DE/DX = 0.0 ! ! D196 D(61,60,79,80) -176.0622 -DE/DX = 0.0 ! ! D197 D(61,60,79,83) 7.5727 -DE/DX = 0.0 ! ! D198 D(64,60,79,80) -6.3772 -DE/DX = 0.0 ! ! D199 D(64,60,79,83) 177.2578 -DE/DX = 0.0 ! ! D200 D(11,55,71,72) -91.861 -DE/DX = 0.0 ! ! D201 D(11,55,71,75) 90.4343 -DE/DX = 0.0 ! ! D202 D(50,55,71,72) 90.1336 -DE/DX = 0.0 ! ! D203 D(50,55,71,75) -87.5711 -DE/DX = 0.0 ! ! D204 D(60,55,71,72) -0.8047 -DE/DX = 0.0 ! ! D205 D(60,55,71,75) -178.5094 -DE/DX = 0.0 ! ! D206 D(79,55,71,72) 179.998 -DE/DX = 0.0 ! ! D207 D(79,55,71,75) 2.2933 -DE/DX = 0.0 ! ! D208 D(72,71,87,88) 176.6249 -DE/DX = 0.0 ! ! D209 D(72,71,87,91) 1.9563 -DE/DX = 0.0 ! ! D210 D(75,71,87,88) -0.498 -DE/DX = 0.0 ! ! D211 D(75,71,87,91) -175.1666 -DE/DX = 0.0 ! ! D212 D(11,55,79,80) -95.7244 -DE/DX = 0.0 ! ! D213 D(11,55,79,83) 88.5084 -DE/DX = 0.0 ! ! D214 D(50,55,79,80) 87.9 -DE/DX = 0.0 ! ! D215 D(50,55,79,83) -87.8671 -DE/DX = 0.0 ! ! D216 D(71,55,79,80) -2.016 -DE/DX = 0.0 ! ! D217 D(71,55,79,83) -177.7831 -DE/DX = 0.0 ! ! D218 D(87,55,79,80) 177.2036 -DE/DX = 0.0 ! ! D219 D(87,55,79,83) 1.4364 -DE/DX = 0.0 ! ! D220 D(11,55,87,88) -90.9361 -DE/DX = 0.0 ! ! D221 D(11,55,87,91) 93.8034 -DE/DX = 0.0 ! ! D222 D(50,55,87,88) 87.0625 -DE/DX = 0.0 ! ! D223 D(50,55,87,91) -88.198 -DE/DX = 0.0 ! ! D224 D(60,55,87,88) 178.0083 -DE/DX = 0.0 ! ! D225 D(60,55,87,91) 2.7478 -DE/DX = 0.0 ! ! D226 D(79,55,87,88) -2.7929 -DE/DX = 0.0 ! ! D227 D(79,55,87,91) -178.0534 -DE/DX = 0.0 ! ! D228 D(91,56,61,60) 7.7912 -DE/DX = 0.0 ! ! D229 D(91,56,61,62) -172.8071 -DE/DX = 0.0 ! ! D230 D(127,56,61,60) -172.565 -DE/DX = 0.0 ! ! D231 D(127,56,61,62) 6.8367 -DE/DX = 0.0 ! ! D232 D(61,56,91,87) 2.0924 -DE/DX = 0.0 ! ! D233 D(61,56,91,90) -179.8908 -DE/DX = 0.0 ! ! D234 D(127,56,91,87) -177.5545 -DE/DX = 0.0 ! ! D235 D(127,56,91,90) 0.4623 -DE/DX = 0.0 ! ! D236 D(72,57,64,60) -4.726 -DE/DX = 0.0 ! ! D237 D(72,57,64,63) 172.1921 -DE/DX = 0.0 ! ! D238 D(126,57,64,60) 177.7402 -DE/DX = 0.0 ! ! D239 D(126,57,64,63) -5.3417 -DE/DX = 0.0 ! ! D240 D(64,57,72,71) -1.0977 -DE/DX = 0.0 ! ! D241 D(64,57,72,73) -179.3404 -DE/DX = 0.0 ! ! D242 D(126,57,72,71) 176.4307 -DE/DX = 0.0 ! ! D243 D(126,57,72,73) -1.8121 -DE/DX = 0.0 ! ! D244 D(80,58,75,71) 0.9386 -DE/DX = 0.0 ! ! D245 D(80,58,75,74) -179.6978 -DE/DX = 0.0 ! ! D246 D(125,58,75,71) -179.4189 -DE/DX = 0.0 ! ! D247 D(125,58,75,74) -0.0553 -DE/DX = 0.0 ! ! D248 D(75,58,80,79) -0.6655 -DE/DX = 0.0 ! ! D249 D(75,58,80,81) 177.4726 -DE/DX = 0.0 ! ! D250 D(125,58,80,79) 179.6872 -DE/DX = 0.0 ! ! D251 D(125,58,80,81) -2.1747 -DE/DX = 0.0 ! ! D252 D(88,59,83,79) 0.6241 -DE/DX = 0.0 ! ! D253 D(88,59,83,82) -177.0429 -DE/DX = 0.0 ! ! D254 D(124,59,83,79) 179.6117 -DE/DX = 0.0 ! ! D255 D(124,59,83,82) 1.9447 -DE/DX = 0.0 ! ! D256 D(83,59,88,87) -2.1772 -DE/DX = 0.0 ! ! D257 D(83,59,88,89) 176.8585 -DE/DX = 0.0 ! ! D258 D(124,59,88,87) 178.8198 -DE/DX = 0.0 ! ! D259 D(124,59,88,89) -2.1445 -DE/DX = 0.0 ! ! D260 D(55,60,61,56) -11.9253 -DE/DX = 0.0 ! ! D261 D(55,60,61,62) 168.6064 -DE/DX = 0.0 ! ! D262 D(64,60,61,56) 176.1144 -DE/DX = 0.0 ! ! D263 D(64,60,61,62) -3.354 -DE/DX = 0.0 ! ! D264 D(55,60,64,57) 7.5487 -DE/DX = 0.0 ! ! D265 D(55,60,64,63) -169.7349 -DE/DX = 0.0 ! ! D266 D(61,60,64,57) 179.529 -DE/DX = 0.0 ! ! D267 D(61,60,64,63) 2.2454 -DE/DX = 0.0 ! ! D268 D(56,61,62,63) -176.2129 -DE/DX = 0.0 ! ! D269 D(56,61,62,66) 10.0233 -DE/DX = 0.0 ! ! D270 D(60,61,62,63) 3.2599 -DE/DX = 0.0 ! ! D271 D(60,61,62,66) -170.5039 -DE/DX = 0.0 ! ! D272 D(61,62,63,64) -1.7088 -DE/DX = 0.0 ! ! D273 D(61,62,63,65) -179.0163 -DE/DX = 0.0 ! ! D274 D(66,62,63,64) 171.7335 -DE/DX = 0.0 ! ! D275 D(66,62,63,65) -5.5739 -DE/DX = 0.0 ! ! D276 D(61,62,66,67) 74.8045 -DE/DX = -0.0001 ! ! D277 D(61,62,66,122) -164.6126 -DE/DX = 0.0 ! ! D278 D(61,62,66,123) -45.1175 -DE/DX = 0.0 ! ! D279 D(63,62,66,67) -97.4937 -DE/DX = -0.0001 ! ! D280 D(63,62,66,122) 23.0892 -DE/DX = 0.0 ! ! D281 D(63,62,66,123) 142.5844 -DE/DX = 0.0 ! ! D282 D(62,63,64,57) -177.5446 -DE/DX = 0.0 ! ! D283 D(62,63,64,60) -0.2659 -DE/DX = 0.0 ! ! D284 D(65,63,64,57) -0.2024 -DE/DX = 0.0 ! ! D285 D(65,63,64,60) 177.0763 -DE/DX = 0.0 ! ! D286 D(62,63,65,107) 34.1927 -DE/DX = 0.0 ! ! D287 D(62,63,65,108) 153.3434 -DE/DX = 0.0 ! ! D288 D(62,63,65,109) -86.5384 -DE/DX = 0.0 ! ! D289 D(64,63,65,107) -142.6048 -DE/DX = 0.0 ! ! D290 D(64,63,65,108) -23.4541 -DE/DX = 0.0 ! ! D291 D(64,63,65,109) 96.6642 -DE/DX = 0.0 ! ! D292 D(62,66,67,68) 73.1358 -DE/DX = 0.0 ! ! D293 D(62,66,67,118) -165.2764 -DE/DX = 0.0 ! ! D294 D(62,66,67,119) -51.9134 -DE/DX = 0.0 ! ! D295 D(122,66,67,68) -48.1976 -DE/DX = 0.0 ! ! D296 D(122,66,67,118) 73.3902 -DE/DX = 0.0 ! ! D297 D(122,66,67,119) -173.2468 -DE/DX = 0.0 ! ! D298 D(123,66,67,68) -165.0813 -DE/DX = 0.0 ! ! D299 D(123,66,67,118) -43.4935 -DE/DX = 0.0 ! ! D300 D(123,66,67,119) 69.8695 -DE/DX = 0.0 ! ! D301 D(66,67,68,69) 29.5271 -DE/DX = 0.0 ! ! D302 D(66,67,68,70) -153.1183 -DE/DX = 0.0 ! ! D303 D(118,67,68,69) -92.1073 -DE/DX = 0.0 ! ! D304 D(118,67,68,70) 85.2474 -DE/DX = 0.0 ! ! D305 D(119,67,68,69) 154.7157 -DE/DX = 0.0 ! ! D306 D(119,67,68,70) -27.9296 -DE/DX = 0.0 ! ! D307 D(55,71,72,57) 3.3745 -DE/DX = 0.0 ! ! D308 D(55,71,72,73) -178.185 -DE/DX = 0.0 ! ! D309 D(75,71,72,57) -178.5183 -DE/DX = 0.0 ! ! D310 D(75,71,72,73) -0.0777 -DE/DX = 0.0 ! ! D311 D(55,71,75,58) -2.1776 -DE/DX = 0.0 ! ! D312 D(55,71,75,74) 178.3745 -DE/DX = 0.0 ! ! D313 D(72,71,75,58) 179.7607 -DE/DX = 0.0 ! ! D314 D(72,71,75,74) 0.3128 -DE/DX = 0.0 ! ! D315 D(57,72,73,74) 178.2688 -DE/DX = 0.0 ! ! D316 D(57,72,73,76) -1.7361 -DE/DX = 0.0 ! ! D317 D(71,72,73,74) -0.1948 -DE/DX = 0.0 ! ! D318 D(71,72,73,76) 179.8002 -DE/DX = 0.0 ! ! D319 D(72,73,74,75) 0.3665 -DE/DX = 0.0 ! ! D320 D(72,73,74,77) -179.1375 -DE/DX = 0.0 ! ! D321 D(76,73,74,75) -179.6282 -DE/DX = 0.0 ! ! D322 D(76,73,74,77) 0.8678 -DE/DX = 0.0 ! ! D323 D(72,73,76,104) -35.6513 -DE/DX = 0.0 ! ! D324 D(72,73,76,105) 83.7009 -DE/DX = 0.0 ! ! D325 D(72,73,76,106) -155.3816 -DE/DX = 0.0 ! ! D326 D(74,73,76,104) 144.3426 -DE/DX = 0.0 ! ! D327 D(74,73,76,105) -96.3052 -DE/DX = 0.0 ! ! D328 D(74,73,76,106) 24.6123 -DE/DX = 0.0 ! ! D329 D(73,74,75,58) -179.8765 -DE/DX = 0.0 ! ! D330 D(73,74,75,71) -0.4373 -DE/DX = 0.0 ! ! D331 D(77,74,75,58) -0.3469 -DE/DX = 0.0 ! ! D332 D(77,74,75,71) 179.0924 -DE/DX = 0.0 ! ! D333 D(73,74,77,25) -64.8803 -DE/DX = 0.0 ! ! D334 D(73,74,77,78) 56.9497 -DE/DX = 0.0 ! ! D335 D(73,74,77,129) 178.6293 -DE/DX = 0.0 ! ! D336 D(75,74,77,25) 115.7 -DE/DX = 0.0 ! ! D337 D(75,74,77,78) -122.47 -DE/DX = 0.0 ! ! D338 D(75,74,77,129) -0.7903 -DE/DX = 0.0 ! ! D339 D(25,77,78,115) 64.5388 -DE/DX = 0.0 ! ! D340 D(25,77,78,116) -176.4858 -DE/DX = 0.0 ! ! D341 D(25,77,78,117) -56.9328 -DE/DX = 0.0 ! ! D342 D(74,77,78,115) -60.8891 -DE/DX = 0.0 ! ! D343 D(74,77,78,116) 58.0862 -DE/DX = 0.0 ! ! D344 D(74,77,78,117) 177.6392 -DE/DX = 0.0 ! ! D345 D(129,77,78,115) 176.3576 -DE/DX = 0.0 ! ! D346 D(129,77,78,116) -64.667 -DE/DX = 0.0 ! ! D347 D(129,77,78,117) 54.886 -DE/DX = 0.0 ! ! D348 D(55,79,80,58) 1.6431 -DE/DX = 0.0 ! ! D349 D(55,79,80,81) -176.7083 -DE/DX = 0.0 ! ! D350 D(83,79,80,58) 178.0974 -DE/DX = 0.0 ! ! D351 D(83,79,80,81) -0.2539 -DE/DX = 0.0 ! ! D352 D(55,79,83,59) -0.6892 -DE/DX = 0.0 ! ! D353 D(55,79,83,82) 177.2749 -DE/DX = 0.0 ! ! D354 D(80,79,83,59) -177.1666 -DE/DX = 0.0 ! ! D355 D(80,79,83,82) 0.7975 -DE/DX = 0.0 ! ! D356 D(58,80,81,82) -178.78 -DE/DX = 0.0 ! ! D357 D(58,80,81,84) -0.8102 -DE/DX = 0.0 ! ! D358 D(79,80,81,82) -0.4055 -DE/DX = 0.0 ! ! D359 D(79,80,81,84) 177.5643 -DE/DX = 0.0 ! ! D360 D(80,81,82,83) 0.8479 -DE/DX = 0.0 ! ! D361 D(80,81,82,85) 179.5897 -DE/DX = 0.0 ! ! D362 D(84,81,82,83) -176.977 -DE/DX = 0.0 ! ! D363 D(84,81,82,85) 1.7648 -DE/DX = 0.0 ! ! D364 D(80,81,84,101) -47.4227 -DE/DX = 0.0 ! ! D365 D(80,81,84,102) 71.9676 -DE/DX = 0.0 ! ! D366 D(80,81,84,103) -167.1326 -DE/DX = 0.0 ! ! D367 D(82,81,84,101) 130.0515 -DE/DX = 0.0 ! ! D368 D(82,81,84,102) -110.5582 -DE/DX = 0.0 ! ! D369 D(82,81,84,103) 10.3416 -DE/DX = 0.0 ! ! D370 D(81,82,83,59) 176.8881 -DE/DX = 0.0 ! ! D371 D(81,82,83,79) -1.0609 -DE/DX = 0.0 ! ! D372 D(85,82,83,59) -1.9441 -DE/DX = 0.0 ! ! D373 D(85,82,83,79) -179.8931 -DE/DX = 0.0 ! ! D374 D(81,82,85,35) -65.5495 -DE/DX = 0.0 ! ! D375 D(81,82,85,86) 57.6159 -DE/DX = 0.0 ! ! D376 D(81,82,85,128) 178.0166 -DE/DX = 0.0 ! ! D377 D(83,82,85,35) 112.9938 -DE/DX = 0.0 ! ! D378 D(83,82,85,86) -123.8408 -DE/DX = 0.0 ! ! D379 D(83,82,85,128) -3.44 -DE/DX = 0.0 ! ! D380 D(35,85,86,112) 66.448 -DE/DX = 0.0 ! ! D381 D(35,85,86,113) -174.117 -DE/DX = 0.0 ! ! D382 D(35,85,86,114) -54.8708 -DE/DX = 0.0 ! ! D383 D(82,85,86,112) -60.7538 -DE/DX = 0.0 ! ! D384 D(82,85,86,113) 58.6812 -DE/DX = 0.0 ! ! D385 D(82,85,86,114) 177.9274 -DE/DX = 0.0 ! ! D386 D(128,85,86,112) 177.8647 -DE/DX = 0.0 ! ! D387 D(128,85,86,113) -62.7004 -DE/DX = 0.0 ! ! D388 D(128,85,86,114) 56.5459 -DE/DX = 0.0 ! ! D389 D(55,87,88,59) 3.5915 -DE/DX = 0.0 ! ! D390 D(55,87,88,89) -175.5553 -DE/DX = 0.0 ! ! D391 D(91,87,88,59) 179.6889 -DE/DX = 0.0 ! ! D392 D(91,87,88,89) 0.542 -DE/DX = 0.0 ! ! D393 D(55,87,91,56) -6.8796 -DE/DX = 0.0 ! ! D394 D(55,87,91,90) 174.8774 -DE/DX = 0.0 ! ! D395 D(88,87,91,56) 177.0848 -DE/DX = 0.0 ! ! D396 D(88,87,91,90) -1.1582 -DE/DX = 0.0 ! ! D397 D(59,88,89,90) -178.8547 -DE/DX = 0.0 ! ! D398 D(59,88,89,92) 1.4809 -DE/DX = 0.0 ! ! D399 D(87,88,89,90) 0.3027 -DE/DX = 0.0 ! ! D400 D(87,88,89,92) -179.3617 -DE/DX = 0.0 ! ! D401 D(88,89,90,91) -0.9549 -DE/DX = 0.0 ! ! D402 D(88,89,90,93) 178.5485 -DE/DX = 0.0 ! ! D403 D(92,89,90,91) 178.6908 -DE/DX = 0.0 ! ! D404 D(92,89,90,93) -1.8058 -DE/DX = 0.0 ! ! D405 D(88,89,92,98) -56.9959 -DE/DX = 0.0 ! ! D406 D(88,89,92,99) 62.9849 -DE/DX = 0.0 ! ! D407 D(88,89,92,100) -177.3929 -DE/DX = 0.0 ! ! D408 D(90,89,92,98) 123.4154 -DE/DX = 0.0 ! ! D409 D(90,89,92,99) -116.6038 -DE/DX = 0.0 ! ! D410 D(90,89,92,100) 3.0184 -DE/DX = 0.0 ! ! D411 D(89,90,91,56) -176.8979 -DE/DX = 0.0 ! ! D412 D(89,90,91,87) 1.3604 -DE/DX = 0.0 ! ! D413 D(93,90,91,56) 3.5804 -DE/DX = 0.0 ! ! D414 D(93,90,91,87) -178.1613 -DE/DX = 0.0 ! ! D415 D(89,90,93,94) 108.3175 -DE/DX = 0.0 ! ! D416 D(89,90,93,120) -132.9471 -DE/DX = 0.0 ! ! D417 D(89,90,93,121) -15.8937 -DE/DX = 0.0 ! ! D418 D(91,90,93,94) -72.2719 -DE/DX = 0.0 ! ! D419 D(91,90,93,120) 46.4635 -DE/DX = 0.0 ! ! D420 D(91,90,93,121) 163.5169 -DE/DX = 0.0 ! ! D421 D(90,93,94,95) 104.4188 -DE/DX = 0.0 ! ! D422 D(90,93,94,110) -135.4616 -DE/DX = 0.0 ! ! D423 D(90,93,94,111) -18.9298 -DE/DX = 0.0 ! ! D424 D(120,93,94,95) -16.9515 -DE/DX = 0.0 ! ! D425 D(120,93,94,110) 103.168 -DE/DX = 0.0 ! ! D426 D(120,93,94,111) -140.3002 -DE/DX = 0.0 ! ! D427 D(121,93,94,95) -132.5855 -DE/DX = 0.0 ! ! D428 D(121,93,94,110) -12.4659 -DE/DX = 0.0 ! ! D429 D(121,93,94,111) 104.0659 -DE/DX = 0.0 ! ! D430 D(93,94,95,96) -174.7727 -DE/DX = 0.0 ! ! D431 D(93,94,95,97) 5.6263 -DE/DX = 0.0 ! ! D432 D(110,94,95,96) 63.4467 -DE/DX = 0.0 ! ! D433 D(110,94,95,97) -116.1543 -DE/DX = 0.0 ! ! D434 D(111,94,95,96) -49.7879 -DE/DX = 0.0 ! ! D435 D(111,94,95,97) 130.6111 -DE/DX = 0.0 ! ! D436 D(1,130,132,133) -174.8492 -DE/DX = 0.0 ! ! D437 D(1,130,132,134) -55.3968 -DE/DX = 0.0 ! ! D438 D(1,130,132,135) 63.6606 -DE/DX = 0.0 ! ! D439 D(131,130,132,133) 4.6755 -DE/DX = 0.0 ! ! D440 D(131,130,132,134) 124.1278 -DE/DX = 0.0 ! ! D441 D(131,130,132,135) -116.8147 -DE/DX = 0.0 ! ! D442 D(18,139,141,142) -146.1959 -DE/DX = 0.0 ! ! D443 D(18,139,141,143) -24.215 -DE/DX = 0.0 ! ! D444 D(18,139,141,144) 96.298 -DE/DX = 0.0 ! ! D445 D(140,139,141,142) 33.53 -DE/DX = 0.0 ! ! D446 D(140,139,141,143) 155.5109 -DE/DX = 0.0 ! ! D447 D(140,139,141,144) -83.9761 -DE/DX = 0.0 ! ! D448 D(28,148,150,151) -82.25 -DE/DX = 0.0 ! ! D449 D(28,148,150,152) 37.9644 -DE/DX = 0.0 ! ! D450 D(28,148,150,153) 158.8865 -DE/DX = 0.0 ! ! D451 D(149,148,150,151) 96.3797 -DE/DX = 0.0 ! ! D452 D(149,148,150,152) -143.4059 -DE/DX = 0.0 ! ! D453 D(149,148,150,153) -22.4838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 138 0.352 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 2 00:26:52 2025, MaxMem= 4026531840 cpu: 8.4 elap: 0.6 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.699807 -1.583131 2.772638 2 1 0 16.332650 -2.137375 2.168010 3 6 0 14.910900 -0.572243 2.088118 4 1 0 14.402992 0.029809 2.843580 5 6 0 15.784409 0.294370 1.149914 6 1 0 16.110064 -0.353416 0.327430 7 1 0 15.147425 1.069054 0.705823 8 6 0 17.081787 0.877148 1.710826 9 1 0 17.569156 0.144786 2.357055 10 1 0 17.757687 1.086993 0.881268 11 16 0 17.029801 2.414070 2.727626 12 6 0 16.160699 3.544137 1.587557 13 1 0 15.112145 3.252609 1.484122 14 1 0 16.220131 4.541936 2.027709 15 1 0 16.649492 3.558429 0.609681 16 6 0 13.806782 -1.175887 1.182534 17 8 0 12.694850 -0.657190 1.076672 18 7 0 21.525467 10.752841 -0.002480 19 1 0 21.310939 10.678108 -0.992499 20 6 0 21.228211 9.541064 0.760616 21 1 0 20.241484 9.612004 1.229570 22 6 0 21.279367 8.319616 -0.181690 23 1 0 22.283531 8.229512 -0.609150 24 1 0 21.074683 7.407138 0.386051 25 16 0 20.100448 8.384063 -1.582410 26 6 0 22.216177 9.291164 1.912508 27 8 0 21.817020 8.714360 2.928070 28 7 0 21.310075 9.358668 6.153172 29 1 0 20.337159 9.321758 5.876152 30 6 0 21.781646 8.318622 7.050760 31 1 0 22.033031 8.752077 8.025319 32 6 0 20.719712 7.216508 7.215806 33 1 0 20.540835 6.719199 6.257770 34 1 0 21.097827 6.475542 7.925071 35 16 0 19.109317 7.898402 7.794173 36 6 0 23.091773 7.673124 6.562073 37 8 0 23.944345 7.293377 7.373393 38 7 0 23.209536 7.500485 5.222727 39 1 0 22.573784 7.979870 4.581368 40 6 0 24.434180 6.947188 4.653325 41 1 0 24.808393 6.213674 5.374043 42 6 0 24.195300 6.278363 3.285183 43 1 0 23.877809 7.041176 2.572385 44 1 0 25.167013 5.916658 2.922622 45 6 0 23.190733 5.169435 3.281889 46 7 0 23.501935 3.844698 3.558271 47 1 0 24.413740 3.477691 3.786196 48 6 0 22.365155 3.105313 3.444438 49 1 0 22.316937 2.037722 3.597085 50 7 0 21.345729 3.877839 3.118773 51 6 0 21.843936 5.159924 3.015383 52 1 0 21.204388 5.993285 2.769547 53 6 0 25.454484 8.103448 4.550908 54 8 0 25.647229 8.746938 3.515627 55 26 0 19.430764 3.233991 2.864023 56 6 0 20.381043 0.018345 3.596287 57 6 0 20.000790 2.629229 -0.447579 58 6 0 18.510448 6.461539 2.120700 59 6 0 18.879481 3.825277 6.168307 60 7 0 20.073491 1.643414 1.787295 61 6 0 20.314061 0.375784 2.248227 62 6 0 20.506190 -0.563259 1.139937 63 6 0 20.448213 0.187801 -0.002280 64 6 0 20.181501 1.561301 0.418789 65 6 0 20.566842 -0.299899 -1.417857 66 6 0 20.586767 -2.059879 1.281373 67 6 0 19.207308 -2.709246 1.545929 68 6 0 18.237783 -2.765130 0.338901 69 8 0 18.700006 -2.840118 -0.817382 70 8 0 16.993856 -2.781274 0.658887 71 7 0 19.285813 4.349362 1.158986 72 6 0 19.595353 3.925306 -0.107219 73 6 0 19.412808 4.992143 -1.065623 74 6 0 18.975667 6.087846 -0.347704 75 6 0 18.909594 5.662418 1.045783 76 6 0 19.666210 4.870630 -2.541719 77 6 0 18.616345 7.452968 -0.842807 78 6 0 17.517471 7.485640 -1.914475 79 7 0 18.758269 4.824321 3.938535 80 6 0 18.446727 6.073923 3.459360 81 6 0 18.075092 6.959601 4.543667 82 6 0 18.159734 6.211918 5.698594 83 6 0 18.604054 4.881988 5.293989 84 6 0 17.728105 8.411062 4.368278 85 6 0 17.897652 6.611671 7.118577 86 6 0 16.488843 7.162354 7.385771 87 7 0 19.601178 2.138272 4.547709 88 6 0 19.357455 2.567622 5.824782 89 6 0 19.688224 1.525776 6.790563 90 6 0 20.145825 0.452938 6.076032 91 6 0 20.064586 0.853238 4.666162 92 6 0 19.526787 1.662303 8.275638 93 6 0 20.646352 -0.868944 6.586287 94 6 0 19.708493 -2.079392 6.345119 95 6 0 20.160621 -3.044708 5.186891 96 8 0 19.348978 -3.961429 4.927677 97 8 0 21.282349 -2.804333 4.650916 98 1 0 20.083709 2.521844 8.675785 99 1 0 18.474057 1.803755 8.558079 100 1 0 19.883877 0.766900 8.792988 101 1 0 18.470611 8.916854 3.736144 102 1 0 16.750220 8.549444 3.884552 103 1 0 17.700844 8.937040 5.326445 104 1 0 20.522121 4.217223 -2.744458 105 1 0 18.805378 4.439531 -3.073396 106 1 0 19.884947 5.843802 -2.990938 107 1 0 20.116120 -1.296319 -1.495179 108 1 0 20.043358 0.359515 -2.120531 109 1 0 21.616405 -0.355216 -1.746043 110 1 0 19.647068 -2.688439 7.257679 111 1 0 18.682584 -1.753284 6.138390 112 1 0 16.283227 8.063951 6.802339 113 1 0 15.751387 6.402216 7.105861 114 1 0 16.353934 7.399963 8.447952 115 1 0 17.809201 6.934246 -2.812493 116 1 0 16.614717 7.014228 -1.511217 117 1 0 17.273480 8.515373 -2.202755 118 1 0 19.374352 -3.736393 1.896221 119 1 0 18.717156 -2.211351 2.387613 120 1 0 21.586943 -1.131792 6.084296 121 1 0 20.862453 -0.760363 7.657659 122 1 0 20.999620 -2.493182 0.364470 123 1 0 21.239891 -2.331607 2.119540 124 1 0 18.722404 3.997130 7.227879 125 1 0 18.225195 7.486526 1.906558 126 1 0 20.154140 2.427437 -1.502243 127 1 0 20.700530 -0.995548 3.839474 128 1 0 18.033070 5.742224 7.764002 129 1 0 18.285502 8.073733 -0.007021 130 6 0 15.286077 -2.111045 3.965989 131 8 0 14.382380 -1.619110 4.645635 132 6 0 16.028340 -3.372130 4.387545 133 1 0 15.561339 -3.757834 5.297135 134 1 0 15.961362 -4.128436 3.595567 135 1 0 17.100127 -3.221529 4.574411 136 7 0 14.187666 -2.275873 0.474727 137 1 0 15.172311 -2.571127 0.400923 138 1 0 13.535742 -2.591336 -0.230038 139 6 0 21.356735 11.994372 0.565120 140 8 0 21.234068 12.158923 1.771436 141 6 0 21.339768 13.157104 -0.418466 142 1 0 21.794130 14.028927 0.057565 143 1 0 21.864923 12.932621 -1.352507 144 1 0 20.300063 13.409214 -0.659799 145 7 0 23.502112 9.624439 1.683226 146 1 0 24.233278 9.393752 2.360942 147 1 0 23.738523 10.153678 0.857003 148 6 0 22.024490 10.512082 5.977551 149 8 0 23.160976 10.639107 6.429362 150 6 0 21.329362 11.591897 5.167738 151 1 0 21.444636 11.406411 4.094658 152 1 0 20.256016 11.640103 5.383913 153 1 0 21.790526 12.553604 5.402383 154 7 0 26.101713 8.361234 5.717854 155 1 0 25.666672 8.000767 6.568528 156 1 0 26.553275 9.266127 5.778662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336113 0.0149335 0.0133658 Leave Link 202 at Wed Apr 2 00:26:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.75081 -88.73649 -88.70788 -19.03464 -19.02518 Alpha occ. eigenvalues -- -19.02250 -19.00923 -18.99954 -18.92398 -18.90658 Alpha occ. eigenvalues -- -18.87790 -18.86913 -18.85562 -18.84811 -14.27394 Alpha occ. eigenvalues -- -14.27113 -14.25056 -14.24636 -14.24487 -14.24156 Alpha occ. eigenvalues -- -14.21019 -14.17318 -14.17279 -14.16284 -14.15982 Alpha occ. eigenvalues -- -14.15173 -14.13654 -10.20807 -10.19620 -10.19303 Alpha occ. eigenvalues -- -10.17887 -10.17358 -10.14045 -10.12907 -10.12408 Alpha occ. eigenvalues -- -10.11643 -10.11389 -10.11363 -10.11181 -10.10220 Alpha occ. eigenvalues -- -10.09932 -10.09827 -10.09569 -10.09259 -10.08026 Alpha occ. eigenvalues -- -10.07353 -10.07014 -10.06751 -10.06632 -10.06483 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0.29987 0.30074 0.30248 Alpha virt. eigenvalues -- 0.30549 0.30815 0.30918 0.31153 0.31286 Alpha virt. eigenvalues -- 0.31639 0.31744 0.32045 0.32281 0.32366 Alpha virt. eigenvalues -- 0.32537 0.32840 0.33025 0.33277 0.33432 Alpha virt. eigenvalues -- 0.33778 0.33804 0.33962 0.34028 0.34179 Alpha virt. eigenvalues -- 0.34475 0.34552 0.34735 0.34860 0.35110 Alpha virt. eigenvalues -- 0.35238 0.35460 0.35611 0.35838 0.36112 Alpha virt. eigenvalues -- 0.36292 0.36438 0.36961 0.37083 0.37132 Alpha virt. eigenvalues -- 0.37375 0.37573 0.37622 0.37902 0.38285 Alpha virt. eigenvalues -- 0.38400 0.38537 0.38741 0.38801 0.39095 Alpha virt. eigenvalues -- 0.39458 0.39883 0.40134 0.40445 0.40641 Alpha virt. eigenvalues -- 0.40991 0.41088 0.41107 0.41509 0.41759 Alpha virt. eigenvalues -- 0.42085 0.42317 0.42550 0.43197 0.43462 Alpha virt. eigenvalues -- 0.43588 0.43733 0.43936 0.44242 0.44530 Alpha virt. eigenvalues -- 0.45046 0.45114 0.45299 0.45574 0.45971 Alpha virt. eigenvalues -- 0.46292 0.46378 0.46509 0.46999 0.47152 Alpha virt. eigenvalues -- 0.47253 0.47532 0.47695 0.47814 0.48117 Alpha virt. eigenvalues -- 0.48467 0.48753 0.48878 0.49055 0.49305 Alpha virt. eigenvalues -- 0.49592 0.49633 0.50222 0.50434 0.50645 Alpha virt. eigenvalues -- 0.50928 0.51536 0.51819 0.52142 0.52601 Alpha virt. eigenvalues -- 0.52724 0.53109 0.53226 0.53810 0.54156 Alpha virt. eigenvalues -- 0.54375 0.54512 0.54785 0.55452 0.56024 Alpha virt. eigenvalues -- 0.56381 0.56816 0.56942 0.57554 0.57691 Alpha virt. eigenvalues -- 0.57996 0.58128 0.58312 0.58807 0.59055 Alpha virt. eigenvalues -- 0.59518 0.59795 0.60067 0.60228 0.60547 Alpha virt. eigenvalues -- 0.60971 0.61250 0.61474 0.61593 0.61719 Alpha virt. eigenvalues -- 0.62516 0.62581 0.62777 0.63031 0.63151 Alpha virt. eigenvalues -- 0.63401 0.63523 0.63919 0.64388 0.64653 Alpha virt. eigenvalues -- 0.64712 0.64994 0.65277 0.65521 0.65654 Alpha virt. eigenvalues -- 0.65783 0.66115 0.66248 0.66385 0.66623 Alpha virt. eigenvalues -- 0.66854 0.66962 0.67427 0.67633 0.67765 Alpha virt. eigenvalues -- 0.67974 0.68496 0.68714 0.68967 0.69366 Alpha virt. eigenvalues -- 0.69465 0.69586 0.69743 0.70126 0.70209 Alpha virt. eigenvalues -- 0.70710 0.70816 0.71179 0.71298 0.71726 Alpha virt. eigenvalues -- 0.72047 0.72262 0.72400 0.72724 0.73036 Alpha virt. eigenvalues -- 0.73303 0.73462 0.73725 0.73781 0.74006 Alpha virt. eigenvalues -- 0.74083 0.74198 0.74322 0.74472 0.74835 Alpha virt. eigenvalues -- 0.75020 0.75331 0.75500 0.75622 0.76110 Alpha virt. eigenvalues -- 0.76430 0.76563 0.76701 0.76973 0.76996 Alpha virt. eigenvalues -- 0.77522 0.77719 0.77768 0.78001 0.78134 Alpha virt. eigenvalues -- 0.78523 0.78731 0.78822 0.78973 0.79194 Alpha virt. eigenvalues -- 0.79294 0.79840 0.80142 0.80405 0.80834 Alpha virt. eigenvalues -- 0.80902 0.81288 0.81616 0.81633 0.81927 Alpha virt. eigenvalues -- 0.82027 0.82232 0.82350 0.82457 0.82665 Alpha virt. eigenvalues -- 0.82812 0.83059 0.83254 0.83591 0.83683 Alpha virt. eigenvalues -- 0.83845 0.84371 0.84575 0.84824 0.85076 Alpha virt. eigenvalues -- 0.85252 0.85397 0.85702 0.85743 0.86037 Alpha virt. eigenvalues -- 0.86282 0.86564 0.86697 0.86822 0.86990 Alpha virt. eigenvalues -- 0.87017 0.87452 0.87841 0.87935 0.88194 Alpha virt. eigenvalues -- 0.88284 0.88734 0.89055 0.89134 0.89463 Alpha virt. eigenvalues -- 0.89585 0.89724 0.90229 0.90385 0.90659 Alpha virt. eigenvalues -- 0.91031 0.91352 0.91566 0.91831 0.92055 Alpha virt. eigenvalues -- 0.92189 0.92335 0.92783 0.92992 0.93070 Alpha virt. eigenvalues -- 0.93253 0.93301 0.93433 0.93641 0.93878 Alpha virt. eigenvalues -- 0.94006 0.94251 0.94328 0.94554 0.94933 Alpha virt. eigenvalues -- 0.95016 0.95081 0.95137 0.95540 0.95725 Alpha virt. eigenvalues -- 0.95936 0.96053 0.96431 0.96506 0.96534 Alpha virt. eigenvalues -- 0.96765 0.97168 0.97293 0.97501 0.97603 Alpha virt. eigenvalues -- 0.97907 0.97936 0.98297 0.98422 0.98574 Alpha virt. eigenvalues -- 0.98612 0.98973 0.99085 0.99152 0.99604 Alpha virt. eigenvalues -- 0.99828 0.99936 1.00061 1.00262 1.00332 Alpha virt. eigenvalues -- 1.00527 1.00713 1.00789 1.01070 1.01262 Alpha virt. eigenvalues -- 1.01480 1.01527 1.01820 1.02133 1.02427 Alpha virt. eigenvalues -- 1.02767 1.02975 1.03074 1.03337 1.03394 Alpha virt. eigenvalues -- 1.03505 1.03679 1.03858 1.03996 1.04011 Alpha virt. eigenvalues -- 1.04421 1.04586 1.04774 1.04972 1.05102 Alpha virt. eigenvalues -- 1.05514 1.05669 1.05773 1.05906 1.06199 Alpha virt. eigenvalues -- 1.06404 1.06615 1.06805 1.07078 1.07274 Alpha virt. eigenvalues -- 1.07410 1.07553 1.07669 1.07932 1.08166 Alpha virt. eigenvalues -- 1.08367 1.08541 1.08892 1.09081 1.09310 Alpha virt. eigenvalues -- 1.09344 1.09503 1.09691 1.10074 1.10250 Alpha virt. eigenvalues -- 1.10469 1.10608 1.10664 1.10886 1.11459 Alpha virt. eigenvalues -- 1.11505 1.11577 1.11901 1.12239 1.12621 Alpha virt. eigenvalues -- 1.12713 1.12892 1.13090 1.13241 1.13687 Alpha virt. eigenvalues -- 1.13872 1.14120 1.14263 1.14440 1.14797 Alpha virt. eigenvalues -- 1.15085 1.15323 1.15390 1.15690 1.16035 Alpha virt. eigenvalues -- 1.16241 1.16374 1.16656 1.16927 1.17354 Alpha virt. eigenvalues -- 1.17555 1.17753 1.17949 1.18381 1.18491 Alpha virt. eigenvalues -- 1.18808 1.19007 1.19306 1.19525 1.19806 Alpha virt. eigenvalues -- 1.19968 1.20419 1.20676 1.20952 1.21105 Alpha virt. eigenvalues -- 1.21233 1.21473 1.22055 1.22318 1.22481 Alpha virt. eigenvalues -- 1.22924 1.23066 1.23341 1.23625 1.23803 Alpha virt. eigenvalues -- 1.24015 1.24324 1.24857 1.25084 1.25196 Alpha virt. eigenvalues -- 1.25345 1.25844 1.26077 1.26341 1.26697 Alpha virt. eigenvalues -- 1.26779 1.27512 1.27704 1.27886 1.28207 Alpha virt. eigenvalues -- 1.28576 1.28929 1.29211 1.29430 1.29621 Alpha virt. eigenvalues -- 1.30360 1.30617 1.30834 1.31135 1.31349 Alpha virt. eigenvalues -- 1.31639 1.31697 1.32023 1.32166 1.32708 Alpha virt. eigenvalues -- 1.32969 1.33287 1.33532 1.34090 1.34546 Alpha virt. eigenvalues -- 1.34891 1.34981 1.35327 1.35428 1.35838 Alpha virt. eigenvalues -- 1.36306 1.36758 1.37192 1.37255 1.37591 Alpha virt. eigenvalues -- 1.37903 1.38214 1.38521 1.38761 1.39189 Alpha virt. eigenvalues -- 1.39319 1.40173 1.40318 1.40617 1.41293 Alpha virt. eigenvalues -- 1.41379 1.41837 1.42318 1.42658 1.42856 Alpha virt. eigenvalues -- 1.43765 1.44222 1.44747 1.45071 1.45301 Alpha virt. eigenvalues -- 1.45867 1.46129 1.46272 1.46533 1.47227 Alpha virt. eigenvalues -- 1.47546 1.48026 1.48161 1.48390 1.48486 Alpha virt. eigenvalues -- 1.49035 1.49258 1.49758 1.50053 1.50462 Alpha virt. eigenvalues -- 1.50555 1.50971 1.51466 1.51561 1.52008 Alpha virt. eigenvalues -- 1.52202 1.52297 1.52409 1.52645 1.53015 Alpha virt. eigenvalues -- 1.53176 1.53581 1.53666 1.53927 1.54281 Alpha virt. eigenvalues -- 1.54613 1.54620 1.55229 1.55276 1.55870 Alpha virt. eigenvalues -- 1.56379 1.56727 1.56984 1.57606 1.57750 Alpha virt. eigenvalues -- 1.58387 1.58590 1.58876 1.59218 1.59490 Alpha virt. eigenvalues -- 1.59585 1.59715 1.60432 1.60561 1.60684 Alpha virt. eigenvalues -- 1.61401 1.61810 1.62566 1.62767 1.63246 Alpha virt. eigenvalues -- 1.63399 1.63831 1.64359 1.65016 1.65312 Alpha virt. eigenvalues -- 1.65984 1.66079 1.66672 1.66872 1.66994 Alpha virt. eigenvalues -- 1.67239 1.67476 1.68111 1.68866 1.69035 Alpha virt. eigenvalues -- 1.69809 1.70012 1.70186 1.70531 1.70921 Alpha virt. eigenvalues -- 1.71267 1.71711 1.72567 1.72659 1.73342 Alpha virt. eigenvalues -- 1.73654 1.74366 1.74880 1.75456 1.75924 Alpha virt. eigenvalues -- 1.76610 1.76847 1.77252 1.77907 1.77964 Alpha virt. eigenvalues -- 1.78281 1.78582 1.79494 1.79601 1.80065 Alpha virt. eigenvalues -- 1.80365 1.80682 1.81228 1.81680 1.82384 Alpha virt. eigenvalues -- 1.82749 1.82874 1.83093 1.83424 1.84076 Alpha virt. eigenvalues -- 1.84375 1.84646 1.84890 1.85538 1.86091 Alpha virt. eigenvalues -- 1.86426 1.86960 1.87155 1.87466 1.87560 Alpha virt. eigenvalues -- 1.88112 1.88503 1.88732 1.88909 1.89107 Alpha virt. eigenvalues -- 1.89491 1.89691 1.89817 1.90208 1.90706 Alpha virt. eigenvalues -- 1.91093 1.91150 1.91408 1.91705 1.91875 Alpha virt. eigenvalues -- 1.92005 1.92472 1.92611 1.92760 1.93376 Alpha virt. eigenvalues -- 1.93638 1.94245 1.94392 1.94466 1.95307 Alpha virt. eigenvalues -- 1.95540 1.96028 1.96199 1.96456 1.96941 Alpha virt. eigenvalues -- 1.97120 1.97458 1.97679 1.97857 1.97953 Alpha virt. eigenvalues -- 1.98427 1.98825 1.99028 1.99436 1.99605 Alpha virt. eigenvalues -- 1.99806 1.99961 2.00176 2.00562 2.00696 Alpha virt. eigenvalues -- 2.00835 2.01059 2.01160 2.01529 2.01615 Alpha virt. eigenvalues -- 2.01945 2.02217 2.02357 2.02617 2.03081 Alpha virt. eigenvalues -- 2.03484 2.03583 2.03819 2.04113 2.04258 Alpha virt. eigenvalues -- 2.04502 2.04540 2.04856 2.05117 2.05534 Alpha virt. eigenvalues -- 2.05677 2.05866 2.06237 2.06475 2.06722 Alpha virt. eigenvalues -- 2.07083 2.07205 2.07801 2.07900 2.08002 Alpha virt. eigenvalues -- 2.08324 2.08452 2.08549 2.08721 2.08888 Alpha virt. eigenvalues -- 2.08994 2.09250 2.09377 2.09824 2.10002 Alpha virt. eigenvalues -- 2.10460 2.10879 2.10953 2.11201 2.11315 Alpha virt. eigenvalues -- 2.11734 2.12031 2.12249 2.12731 2.12959 Alpha virt. eigenvalues -- 2.13125 2.13543 2.13945 2.14241 2.14453 Alpha virt. eigenvalues -- 2.14824 2.15457 2.15492 2.15685 2.15905 Alpha virt. eigenvalues -- 2.16111 2.16195 2.16647 2.16857 2.17068 Alpha virt. eigenvalues -- 2.17152 2.17590 2.17932 2.18112 2.18210 Alpha virt. eigenvalues -- 2.18707 2.18951 2.19434 2.19680 2.19778 Alpha virt. eigenvalues -- 2.20162 2.20447 2.20601 2.21142 2.21236 Alpha virt. eigenvalues -- 2.21746 2.21977 2.22324 2.23448 2.24109 Alpha virt. eigenvalues -- 2.24159 2.24812 2.25113 2.25410 2.25562 Alpha virt. eigenvalues -- 2.25856 2.26053 2.26450 2.26655 2.27175 Alpha virt. eigenvalues -- 2.27533 2.27797 2.27927 2.28306 2.28618 Alpha virt. eigenvalues -- 2.28941 2.29329 2.29417 2.29824 2.30041 Alpha virt. eigenvalues -- 2.30342 2.30625 2.31115 2.31934 2.32216 Alpha virt. eigenvalues -- 2.32365 2.32645 2.32866 2.33179 2.33572 Alpha virt. eigenvalues -- 2.33962 2.34227 2.34772 2.34803 2.34884 Alpha virt. eigenvalues -- 2.35294 2.35387 2.36067 2.36506 2.36702 Alpha virt. eigenvalues -- 2.36896 2.37350 2.37573 2.38418 2.38573 Alpha virt. eigenvalues -- 2.38848 2.39388 2.39556 2.39847 2.40009 Alpha virt. eigenvalues -- 2.40257 2.40702 2.40933 2.41329 2.41547 Alpha virt. eigenvalues -- 2.41888 2.42148 2.42198 2.42458 2.42561 Alpha virt. eigenvalues -- 2.42866 2.43265 2.44300 2.44640 2.44749 Alpha virt. eigenvalues -- 2.45056 2.45167 2.45348 2.46284 2.46474 Alpha virt. eigenvalues -- 2.46662 2.46828 2.47070 2.47997 2.48375 Alpha virt. eigenvalues -- 2.48638 2.48848 2.49894 2.49925 2.50169 Alpha virt. eigenvalues -- 2.50482 2.50961 2.51189 2.51434 2.51688 Alpha virt. eigenvalues -- 2.51852 2.52264 2.52639 2.53391 2.53938 Alpha virt. eigenvalues -- 2.54217 2.54618 2.54698 2.55437 2.55697 Alpha virt. eigenvalues -- 2.55995 2.56582 2.56760 2.57016 2.57339 Alpha virt. eigenvalues -- 2.57777 2.57829 2.58215 2.58332 2.58555 Alpha virt. eigenvalues -- 2.58966 2.59238 2.60080 2.60325 2.60868 Alpha virt. eigenvalues -- 2.61538 2.61777 2.62026 2.63347 2.63747 Alpha virt. eigenvalues -- 2.64083 2.64742 2.65088 2.65521 2.66254 Alpha virt. eigenvalues -- 2.67469 2.67604 2.67939 2.67956 2.68438 Alpha virt. eigenvalues -- 2.68631 2.69343 2.69832 2.70018 2.70630 Alpha virt. eigenvalues -- 2.70723 2.71179 2.71234 2.71780 2.72229 Alpha virt. eigenvalues -- 2.72424 2.72768 2.73073 2.73469 2.74478 Alpha virt. eigenvalues -- 2.74872 2.75009 2.75373 2.75608 2.76816 Alpha virt. eigenvalues -- 2.76935 2.77753 2.78063 2.78120 2.78550 Alpha virt. eigenvalues -- 2.79162 2.79207 2.79689 2.80129 2.80565 Alpha virt. eigenvalues -- 2.80936 2.81352 2.81818 2.81883 2.82413 Alpha virt. eigenvalues -- 2.82872 2.83346 2.83741 2.84406 2.85293 Alpha virt. eigenvalues -- 2.85848 2.86275 2.86633 2.87811 2.88332 Alpha virt. eigenvalues -- 2.89629 2.91362 2.92238 2.92813 2.92905 Alpha virt. eigenvalues -- 2.93484 2.94192 2.94783 2.94906 2.96226 Alpha virt. eigenvalues -- 2.96548 2.97698 2.99310 2.99715 3.00733 Alpha virt. eigenvalues -- 3.01917 3.02405 3.02734 3.03728 3.04622 Alpha virt. eigenvalues -- 3.05720 3.06543 3.07176 3.07407 3.08068 Alpha virt. eigenvalues -- 3.08963 3.09117 3.09964 3.10153 3.10680 Alpha virt. eigenvalues -- 3.11170 3.11819 3.12387 3.12603 3.13271 Alpha virt. eigenvalues -- 3.13535 3.13629 3.14190 3.14606 3.14951 Alpha virt. eigenvalues -- 3.15509 3.15811 3.17340 3.17583 3.17751 Alpha virt. eigenvalues -- 3.18825 3.19295 3.21437 3.23065 3.23338 Alpha virt. eigenvalues -- 3.23979 3.24486 3.24829 3.25420 3.26175 Alpha virt. eigenvalues -- 3.26507 3.26670 3.28406 3.29512 3.30353 Alpha virt. eigenvalues -- 3.33386 3.35269 3.35859 3.36906 3.38128 Alpha virt. eigenvalues -- 3.40285 3.40889 3.51822 3.52341 3.53168 Alpha virt. eigenvalues -- 3.58204 3.58489 3.89406 5.21337 5.22329 Alpha virt. eigenvalues -- 5.23789 5.24743 5.27668 5.31147 5.32114 Alpha virt. eigenvalues -- 40.23770 40.25185 40.28162 56.40787 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.618908 2 H 0.391701 3 C -0.037391 4 H 0.170405 5 C -0.304233 6 H 0.181013 7 H 0.132696 8 C -0.452792 9 H 0.230647 10 H 0.205221 11 S 0.352303 12 C -0.621877 13 H 0.175057 14 H 0.199887 15 H 0.196046 16 C 0.526545 17 O -0.519981 18 N -0.600257 19 H 0.335683 20 C -0.013353 21 H 0.179292 22 C -0.485487 23 H 0.172242 24 H 0.239373 25 S 0.022942 26 C 0.579854 27 O -0.501523 28 N -0.592070 29 H 0.356673 30 C -0.010683 31 H 0.169328 32 C -0.475775 33 H 0.230324 34 H 0.193326 35 S 0.025318 36 C 0.569590 37 O -0.524201 38 N -0.596750 39 H 0.408680 40 C -0.053529 41 H 0.167411 42 C -0.381792 43 H 0.182765 44 H 0.143859 45 C 0.291082 46 N -0.607946 47 H 0.329372 48 C 0.213090 49 H 0.214575 50 N -0.373035 51 C -0.075076 52 H 0.184489 53 C 0.566927 54 O -0.506540 55 Fe 0.373430 56 C -0.318209 57 C -0.320938 58 C -0.334651 59 C -0.328531 60 N -0.513827 61 C 0.231561 62 C 0.055565 63 C 0.062271 64 C 0.270405 65 C -0.569491 66 C -0.350813 67 C -0.352374 68 C 0.513946 69 O -0.549996 70 O -0.592701 71 N -0.518402 72 C 0.275857 73 C 0.062006 74 C 0.032631 75 C 0.270225 76 C -0.550060 77 C -0.327914 78 C -0.447330 79 N -0.520594 80 C 0.264435 81 C 0.055820 82 C 0.030841 83 C 0.292939 84 C -0.561127 85 C -0.325985 86 C -0.448559 87 N -0.515664 88 C 0.299726 89 C 0.055405 90 C 0.059305 91 C 0.224628 92 C -0.543612 93 C -0.344948 94 C -0.360006 95 C 0.519590 96 O -0.568373 97 O -0.578657 98 H 0.132801 99 H 0.150719 100 H 0.155070 101 H 0.157562 102 H 0.146624 103 H 0.157085 104 H 0.155538 105 H 0.151619 106 H 0.159413 107 H 0.240018 108 H 0.124044 109 H 0.116357 110 H 0.107898 111 H 0.147550 112 H 0.153105 113 H 0.169938 114 H 0.141172 115 H 0.162424 116 H 0.168467 117 H 0.135358 118 H 0.165613 119 H 0.144127 120 H 0.166075 121 H 0.090103 122 H 0.123581 123 H 0.176397 124 H 0.109834 125 H 0.098146 126 H 0.112400 127 H 0.235175 128 H 0.179745 129 H 0.168970 130 C 0.525870 131 O -0.513140 132 C -0.564790 133 H 0.129056 134 H 0.151722 135 H 0.235258 136 N -0.769450 137 H 0.391521 138 H 0.298192 139 C 0.541724 140 O -0.450685 141 C -0.547545 142 H 0.180134 143 H 0.152524 144 H 0.180840 145 N -0.767512 146 H 0.402637 147 H 0.334231 148 C 0.544449 149 O -0.492303 150 C -0.564129 151 H 0.230047 152 H 0.144771 153 H 0.159481 154 N -0.740075 155 H 0.381185 156 H 0.330723 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.227207 3 C 0.133013 5 C 0.009475 8 C -0.016925 11 S 0.352303 12 C -0.050887 16 C 0.526545 17 O -0.519981 18 N -0.264574 20 C 0.165939 22 C -0.073872 25 S 0.022942 26 C 0.579854 27 O -0.501523 28 N -0.235397 30 C 0.158645 32 C -0.052125 35 S 0.025318 36 C 0.569590 37 O -0.524201 38 N -0.188070 40 C 0.113882 42 C -0.055168 45 C 0.291082 46 N -0.278575 48 C 0.427664 50 N -0.373035 51 C 0.109414 53 C 0.566927 54 O -0.506540 55 Fe 0.373430 56 C -0.083034 57 C -0.208538 58 C -0.236505 59 C -0.218698 60 N -0.513827 61 C 0.231561 62 C 0.055565 63 C 0.062271 64 C 0.270405 65 C -0.089072 66 C -0.050834 67 C -0.042634 68 C 0.513946 69 O -0.549996 70 O -0.592701 71 N -0.518402 72 C 0.275857 73 C 0.062006 74 C 0.032631 75 C 0.270225 76 C -0.083491 77 C -0.158944 78 C 0.018920 79 N -0.520594 80 C 0.264435 81 C 0.055820 82 C 0.030841 83 C 0.292939 84 C -0.099856 85 C -0.146239 86 C 0.015656 87 N -0.515664 88 C 0.299726 89 C 0.055405 90 C 0.059305 91 C 0.224628 92 C -0.105023 93 C -0.088771 94 C -0.104558 95 C 0.519590 96 O -0.568373 97 O -0.578657 130 C 0.525870 131 O -0.513140 132 C -0.048755 136 N -0.079737 139 C 0.541724 140 O -0.450685 141 C -0.034047 145 N -0.030644 148 C 0.544449 149 O -0.492303 150 C -0.029830 154 N -0.028167 Electronic spatial extent (au): = 1063633.3887 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -175.3652 Y= 2.5119 Z= -33.5364 Tot= 178.5608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3828.7637 YY= -731.7846 ZZ= -722.7622 XY= -3.3659 XZ= -644.8505 YZ= -61.1214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2067.6602 YY= 1029.3189 ZZ= 1038.3413 XY= -3.3659 XZ= -644.8505 YZ= -61.1214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -94909.2092 YYY= -7574.0261 ZZZ= -5973.7915 XYY= -14820.8873 XXY= -3289.2349 XXZ= -14404.9745 XZZ= -14290.6158 YZZ= -2650.4254 YYZ= -2978.7448 XYZ= -1537.4343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2507542.6239 YYYY= -129874.2833 ZZZZ= -62255.5136 XXXY= -181874.6480 XXXZ= -357380.0270 YYYX= -162739.7071 YYYZ= -32206.6632 ZZZX= -120609.3576 ZZZY= -25119.4055 XXYY= -324763.9927 XXZZ= -297285.6278 YYZZ= -36873.0008 XXYZ= -44358.2455 YYXZ= -62590.7542 ZZXY= -57417.8780 N-N= 1.875858095985D+04 E-N=-4.950054925978D+04 KE= 4.994056495625D+03 Leave Link 601 at Wed Apr 2 00:26:53 2025, MaxMem= 4026531840 cpu: 2.3 elap: 0.3 (Enter /soft/g16.a03/g16/l9999.exe) 1\1\GINC-QCEXNOD54\FOpt\RB3LYP\Gen\C57H71Fe1N13O11S3\ROOT\02-Apr-2025\ 0\\#p B3LYP/gen pseudo=read symmetry=none opt(loose) scf=(MaxCycle=60, xqc) freq(noraman) int(ultrafinegrid)\\ethyl anti\\-2,1\N,15.699806678 ,-1.5831307866,2.7726384589\H,16.3326503026,-2.1373746321,2.168010243\ C,14.910900341,-0.5722430735,2.088117939\H,14.4029917945,0.0298092144, 2.8435800982\C,15.7844086753,0.2943695245,1.1499141563\H,16.1100638473 ,-0.3534162064,0.3274299669\H,15.147425468,1.0690542489,0.7058228801\C ,17.081786945,0.8771478944,1.7108264146\H,17.5691560635,0.1447861262,2 .3570546777\H,17.7576872953,1.0869927818,0.8812680554\S,17.0298007426, 2.414070013,2.7276262318\C,16.1606988654,3.5441370243,1.5875567792\H,1 5.1121448349,3.2526093845,1.4841216322\H,16.2201308289,4.541936319,2.0 27708553\H,16.6494923555,3.558428709,0.6096806795\C,13.8067821336,-1.1 758865578,1.1825341085\O,12.694849548,-0.6571900206,1.0766716755\N,21. 5254669222,10.75284066,-0.0024802428\H,21.3109388522,10.6781076062,-0. 9924989393\C,21.2282108946,9.5410639258,0.7606163357\H,20.2414839089,9 .6120036061,1.2295698626\C,21.2793667072,8.3196159261,-0.1816903104\H, 22.2835312135,8.2295115069,-0.6091500134\H,21.0746834675,7.4071376023, 0.3860512991\S,20.1004476576,8.3840626786,-1.5824101278\C,22.216177361 5,9.2911635139,1.9125077206\O,21.8170202701,8.7143600579,2.9280699023\ N,21.3100752395,9.3586677992,6.1531717784\H,20.3371585777,9.3217576125 ,5.8761518389\C,21.7816456537,8.3186223729,7.0507600919\H,22.033031422 9,8.7520773083,8.0253190947\C,20.7197115108,7.2165075106,7.2158063058\ H,20.5408354873,6.7191994552,6.2577699453\H,21.0978271926,6.4755424814 ,7.925070563\S,19.1093165701,7.8984022015,7.794173242\C,23.0917728939, 7.6731237714,6.5620732814\O,23.9443445639,7.2933766869,7.3733933409\N, 23.2095364812,7.5004854429,5.222726717\H,22.5737844827,7.9798703628,4. 5813682379\C,24.4341796449,6.947187998,4.6533253105\H,24.808393399,6.2 136744644,5.3740426683\C,24.1953000853,6.2783631977,3.285183249\H,23.8 778093371,7.0411762199,2.5723849074\H,25.1670133759,5.9166576326,2.922 6220639\C,23.190733158,5.1694347124,3.2818887369\N,23.5019353905,3.844 6982002,3.5582705355\H,24.4137399983,3.4776911393,3.7861958741\C,22.36 51551669,3.1053127023,3.4444384221\H,22.316937429,2.037721678,3.597085 0661\N,21.3457294085,3.8778393018,3.1187730966\C,21.843936147,5.159924 4807,3.0153832968\H,21.2043880534,5.9932847811,2.7695465809\C,25.45448 4415,8.1034481358,4.5509083886\O,25.6472289848,8.7469378164,3.51562664 81\Fe,19.4307639139,3.2339909171,2.8640226648\C,20.3810429293,0.018345 2167,3.5962865446\C,20.0007901386,2.6292292503,-0.4475786675\C,18.5104 482231,6.4615386045,2.1206996222\C,18.8794806311,3.8252772036,6.168306 7174\N,20.0734910023,1.6434135428,1.7872946391\C,20.3140605863,0.37578 42143,2.2482272043\C,20.5061898217,-0.5632587085,1.1399368143\C,20.448 2129148,0.1878011563,-0.002279832\C,20.1815009391,1.5613014574,0.41878 9202\C,20.5668420792,-0.2998990748,-1.4178573131\C,20.5867671871,-2.05 98785686,1.2813733128\C,19.2073084904,-2.7092455618,1.5459288551\C,18. 2377825865,-2.765129779,0.3389008863\O,18.7000060562,-2.8401181699,-0. 8173823778\O,16.9938556925,-2.7812739029,0.6588872664\N,19.2858132388, 4.3493615988,1.1589856389\C,19.5953525806,3.9253055781,-0.107218682\C, 19.4128079125,4.9921426145,-1.0656229921\C,18.9756674412,6.0878459482, -0.3477036817\C,18.9095937019,5.6624176494,1.0457833502\C,19.666210013 2,4.8706296568,-2.5417193189\C,18.6163451086,7.452967739,-0.8428065072 \C,17.5174714731,7.4856395876,-1.9144753849\N,18.7582686184,4.82432083 7,3.9385347379\C,18.4467267229,6.0739227157,3.4593599573\C,18.07509178 81,6.9596008394,4.5436672205\C,18.1597336267,6.2119180418,5.6985940552 \C,18.6040535066,4.8819882996,5.293988714\C,17.7281052014,8.4110617345 ,4.3682780282\C,17.8976524364,6.6116714083,7.1185771436\C,16.488843363 7,7.1623536279,7.3857705666\N,19.6011781537,2.1382723681,4.5477092969\ C,19.357455213,2.5676224326,5.824782174\C,19.6882240959,1.525775958,6. 790563211\C,20.1458254547,0.4529383145,6.0760324394\C,20.0645861792,0. 8532375226,4.66616241\C,19.5267865938,1.6623030427,8.2756380316\C,20.6 463516455,-0.8689436771,6.5862871154\C,19.7084934362,-2.0793917055,6.3 451193387\C,20.1606214402,-3.0447075858,5.1868906287\O,19.3489775232,- 3.961428748,4.9276767609\O,21.2823490602,-2.8043328468,4.6509158028\H, 20.0837087597,2.5218437263,8.6757850559\H,18.4740572273,1.8037549871,8 .5580794307\H,19.8838765363,0.7669001746,8.7929884117\H,18.4706109008, 8.9168539379,3.7361442118\H,16.7502196254,8.5494444357,3.8845520565\H, 17.7008437237,8.9370403091,5.3264451624\H,20.5221205366,4.217222573,-2 .7444581279\H,18.8053780705,4.4395305187,-3.0733959974\H,19.8849466381 ,5.8438023287,-2.9909380724\H,20.1161203664,-1.2963192238,-1.495178873 7\H,20.043357859,0.3595147859,-2.120531461\H,21.6164049537,-0.35521581 94,-1.7460429902\H,19.6470678041,-2.6884394097,7.2576791243\H,18.68258 36383,-1.7532837351,6.1383899019\H,16.2832271683,8.0639507448,6.802339 1849\H,15.7513870967,6.4022162424,7.1058611198\H,16.3539339761,7.39996 31927,8.447952498\H,17.8092008609,6.9342457563,-2.8124930702\H,16.6147 170592,7.0142278307,-1.51121734\H,17.2734800894,8.5153725736,-2.202754 6377\H,19.3743524226,-3.7363925522,1.8962210179\H,18.7171562435,-2.211 3506317,2.3876126427\H,21.5869425369,-1.1317917001,6.0842955919\H,20.8 624529283,-0.7603627062,7.6576592218\H,20.9996199117,-2.4931815909,0.3 644701595\H,21.2398912108,-2.3316073207,2.1195396801\H,18.7224039744,3 .9971301886,7.22787854\H,18.2251948147,7.4865264246,1.9065584563\H,20. 154139905,2.4274371486,-1.5022426411\H,20.7005302006,-0.9955478855,3.8 394735036\H,18.0330703083,5.7422244452,7.7640023717\H,18.2855024151,8. 0737330718,-0.0070205275\C,15.2860768437,-2.1110448033,3.9659893074\O, 14.3823800782,-1.619109789,4.6456350845\C,16.0283404652,-3.3721300915, 4.387544544\H,15.5613391065,-3.7578336089,5.2971352132\H,15.9613617133 ,-4.1284360726,3.5955668042\H,17.1001272518,-3.2215291669,4.574410785\ N,14.1876658481,-2.2758728436,0.4747266323\H,15.1723106718,-2.57112745 79,0.4009234131\H,13.5357417787,-2.5913357233,-0.2300379498\C,21.35673 50731,11.9943717743,0.5651198403\O,21.2340678108,12.1589234116,1.77143 62543\C,21.3397679438,13.1571044086,-0.4184658148\H,21.7941295226,14.0 289273619,0.0575647004\H,21.8649228032,12.9326210502,-1.3525073935\H,2 0.3000632402,13.4092137195,-0.6597992592\N,23.502111619,9.6244386471,1 .683225608\H,24.2332779402,9.3937515644,2.3609418792\H,23.7385226124,1 0.1536781451,0.857003128\C,22.0244895996,10.5120818086,5.9775513771\O, 23.1609759734,10.6391066461,6.4293617175\C,21.329362231,11.5918971126, 5.1677381211\H,21.44463599,11.4064109138,4.094658493\H,20.2560159701,1 1.6401032876,5.3839134019\H,21.7905255523,12.553603882,5.4023827858\N, 26.101712507,8.361234479,5.7178536214\H,25.6666717995,8.0007674138,6.5 685281006\H,26.5532745254,9.2661268474,5.7786620876\\Version=ES64L-G16 RevA.03\HF=-5072.8856149\RMSD=2.079e-09\RMSF=7.872e-06\Dipole=5.702346 5,16.5983177,-1.6682258\Quadrupole=-1537.2546691,765.273351,771.981318 1,-2.502455,-479.4305534,-45.4422389\PG=Unknown\\@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Leave Link 9999 at Wed Apr 2 00:26:53 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 Job cpu time: 9 days 19 hours 41 minutes 54.6 seconds. Elapsed time: 0 days 13 hours 8 minutes 11.5 seconds. File lengths (MBytes): RWF= 1121 Int= 0 D2E= 0 Chk= 149 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 2 00:26:53 2025. (Enter /soft/g16.a03/g16/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/7=-1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=3,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,7=60,8=3,13=1,38=6,98=1/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=-1,10=4,30=1/3; 99//99; Leave Link 1 at Wed Apr 2 00:26:53 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.0 (Enter /soft/g16.a03/g16/l101.exe) Structure from the checkpoint file: "complex3.chk" ---------- ethyl anti ---------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,15.699806678,-1.5831307866,2.7726384589 H,0,16.3326503026,-2.1373746321,2.168010243 C,0,14.910900341,-0.5722430735,2.088117939 H,0,14.4029917945,0.0298092144,2.8435800982 C,0,15.7844086753,0.2943695245,1.1499141563 H,0,16.1100638473,-0.3534162064,0.3274299669 H,0,15.147425468,1.0690542489,0.7058228801 C,0,17.081786945,0.8771478944,1.7108264146 H,0,17.5691560635,0.1447861262,2.3570546777 H,0,17.7576872953,1.0869927818,0.8812680554 S,0,17.0298007426,2.414070013,2.7276262318 C,0,16.1606988654,3.5441370243,1.5875567792 H,0,15.1121448349,3.2526093845,1.4841216322 H,0,16.2201308289,4.541936319,2.027708553 H,0,16.6494923555,3.558428709,0.6096806795 C,0,13.8067821336,-1.1758865578,1.1825341085 O,0,12.694849548,-0.6571900206,1.0766716755 N,0,21.5254669222,10.75284066,-0.0024802428 H,0,21.3109388522,10.6781076062,-0.9924989393 C,0,21.2282108946,9.5410639258,0.7606163357 H,0,20.2414839089,9.6120036061,1.2295698626 C,0,21.2793667072,8.3196159261,-0.1816903104 H,0,22.2835312135,8.2295115069,-0.6091500134 H,0,21.0746834675,7.4071376023,0.3860512991 S,0,20.1004476576,8.3840626786,-1.5824101278 C,0,22.2161773615,9.2911635139,1.9125077206 O,0,21.8170202701,8.7143600579,2.9280699023 N,0,21.3100752395,9.3586677992,6.1531717784 H,0,20.3371585777,9.3217576125,5.8761518389 C,0,21.7816456537,8.3186223729,7.0507600919 H,0,22.0330314229,8.7520773083,8.0253190947 C,0,20.7197115108,7.2165075106,7.2158063058 H,0,20.5408354873,6.7191994552,6.2577699453 H,0,21.0978271926,6.4755424814,7.925070563 S,0,19.1093165701,7.8984022015,7.794173242 C,0,23.0917728939,7.6731237714,6.5620732814 O,0,23.9443445639,7.2933766869,7.3733933409 N,0,23.2095364812,7.5004854429,5.222726717 H,0,22.5737844827,7.9798703628,4.5813682379 C,0,24.4341796449,6.947187998,4.6533253105 H,0,24.808393399,6.2136744644,5.3740426683 C,0,24.1953000853,6.2783631977,3.285183249 H,0,23.8778093371,7.0411762199,2.5723849074 H,0,25.1670133759,5.9166576326,2.9226220639 C,0,23.190733158,5.1694347124,3.2818887369 N,0,23.5019353905,3.8446982002,3.5582705355 H,0,24.4137399983,3.4776911393,3.7861958741 C,0,22.3651551669,3.1053127023,3.4444384221 H,0,22.316937429,2.037721678,3.5970850661 N,0,21.3457294085,3.8778393018,3.1187730966 C,0,21.843936147,5.1599244807,3.0153832968 H,0,21.2043880534,5.9932847811,2.7695465809 C,0,25.454484415,8.1034481358,4.5509083886 O,0,25.6472289848,8.7469378164,3.5156266481 Fe,0,19.4307639139,3.2339909171,2.8640226648 C,0,20.3810429293,0.0183452167,3.5962865446 C,0,20.0007901386,2.6292292503,-0.4475786675 C,0,18.5104482231,6.4615386045,2.1206996222 C,0,18.8794806311,3.8252772036,6.1683067174 N,0,20.0734910023,1.6434135428,1.7872946391 C,0,20.3140605863,0.3757842143,2.2482272043 C,0,20.5061898217,-0.5632587085,1.1399368143 C,0,20.4482129148,0.1878011563,-0.002279832 C,0,20.1815009391,1.5613014574,0.418789202 C,0,20.5668420792,-0.2998990748,-1.4178573131 C,0,20.5867671871,-2.0598785686,1.2813733128 C,0,19.2073084904,-2.7092455618,1.5459288551 C,0,18.2377825865,-2.765129779,0.3389008863 O,0,18.7000060562,-2.8401181699,-0.8173823778 O,0,16.9938556925,-2.7812739029,0.6588872664 N,0,19.2858132388,4.3493615988,1.1589856389 C,0,19.5953525806,3.9253055781,-0.107218682 C,0,19.4128079125,4.9921426145,-1.0656229921 C,0,18.9756674412,6.0878459482,-0.3477036817 C,0,18.9095937019,5.6624176494,1.0457833502 C,0,19.6662100132,4.8706296568,-2.5417193189 C,0,18.6163451086,7.452967739,-0.8428065072 C,0,17.5174714731,7.4856395876,-1.9144753849 N,0,18.7582686184,4.824320837,3.9385347379 C,0,18.4467267229,6.0739227157,3.4593599573 C,0,18.0750917881,6.9596008394,4.5436672205 C,0,18.1597336267,6.2119180418,5.6985940552 C,0,18.6040535066,4.8819882996,5.293988714 C,0,17.7281052014,8.4110617345,4.3682780282 C,0,17.8976524364,6.6116714083,7.1185771436 C,0,16.4888433637,7.1623536279,7.3857705666 N,0,19.6011781537,2.1382723681,4.5477092969 C,0,19.357455213,2.5676224326,5.824782174 C,0,19.6882240959,1.525775958,6.790563211 C,0,20.1458254547,0.4529383145,6.0760324394 C,0,20.0645861792,0.8532375226,4.66616241 C,0,19.5267865938,1.6623030427,8.2756380316 C,0,20.6463516455,-0.8689436771,6.5862871154 C,0,19.7084934362,-2.0793917055,6.3451193387 C,0,20.1606214402,-3.0447075858,5.1868906287 O,0,19.3489775232,-3.961428748,4.9276767609 O,0,21.2823490602,-2.8043328468,4.6509158028 H,0,20.0837087597,2.5218437263,8.6757850559 H,0,18.4740572273,1.8037549871,8.5580794307 H,0,19.8838765363,0.7669001746,8.7929884117 H,0,18.4706109008,8.9168539379,3.7361442118 H,0,16.7502196254,8.5494444357,3.8845520565 H,0,17.7008437237,8.9370403091,5.3264451624 H,0,20.5221205366,4.217222573,-2.7444581279 H,0,18.8053780705,4.4395305187,-3.0733959974 H,0,19.8849466381,5.8438023287,-2.9909380724 H,0,20.1161203664,-1.2963192238,-1.4951788737 H,0,20.043357859,0.3595147859,-2.120531461 H,0,21.6164049537,-0.3552158194,-1.7460429902 H,0,19.6470678041,-2.6884394097,7.2576791243 H,0,18.6825836383,-1.7532837351,6.1383899019 H,0,16.2832271683,8.0639507448,6.8023391849 H,0,15.7513870967,6.4022162424,7.1058611198 H,0,16.3539339761,7.3999631927,8.447952498 H,0,17.8092008609,6.9342457563,-2.8124930702 H,0,16.6147170592,7.0142278307,-1.51121734 H,0,17.2734800894,8.5153725736,-2.2027546377 H,0,19.3743524226,-3.7363925522,1.8962210179 H,0,18.7171562435,-2.2113506317,2.3876126427 H,0,21.5869425369,-1.1317917001,6.0842955919 H,0,20.8624529283,-0.7603627062,7.6576592218 H,0,20.9996199117,-2.4931815909,0.3644701595 H,0,21.2398912108,-2.3316073207,2.1195396801 H,0,18.7224039744,3.9971301886,7.22787854 H,0,18.2251948147,7.4865264246,1.9065584563 H,0,20.154139905,2.4274371486,-1.5022426411 H,0,20.7005302006,-0.9955478855,3.8394735036 H,0,18.0330703083,5.7422244452,7.7640023717 H,0,18.2855024151,8.0737330718,-0.0070205275 C,0,15.2860768437,-2.1110448033,3.9659893074 O,0,14.3823800782,-1.619109789,4.6456350845 C,0,16.0283404652,-3.3721300915,4.387544544 H,0,15.5613391065,-3.7578336089,5.2971352132 H,0,15.9613617133,-4.1284360726,3.5955668042 H,0,17.1001272518,-3.2215291669,4.574410785 N,0,14.1876658481,-2.2758728436,0.4747266323 H,0,15.1723106718,-2.5711274579,0.4009234131 H,0,13.5357417787,-2.5913357233,-0.2300379498 C,0,21.3567350731,11.9943717743,0.5651198403 O,0,21.2340678108,12.1589234116,1.7714362543 C,0,21.3397679438,13.1571044086,-0.4184658148 H,0,21.7941295226,14.0289273619,0.0575647004 H,0,21.8649228032,12.9326210502,-1.3525073935 H,0,20.3000632402,13.4092137195,-0.6597992592 N,0,23.502111619,9.6244386471,1.683225608 H,0,24.2332779402,9.3937515644,2.3609418792 H,0,23.7385226124,10.1536781451,0.857003128 C,0,22.0244895996,10.5120818086,5.9775513771 O,0,23.1609759734,10.6391066461,6.4293617175 C,0,21.329362231,11.5918971126,5.1677381211 H,0,21.44463599,11.4064109138,4.094658493 H,0,20.2560159701,11.6401032876,5.3839134019 H,0,21.7905255523,12.553603882,5.4023827858 N,0,26.101712507,8.361234479,5.7178536214 H,0,25.6666717995,8.0007674138,6.5685281006 H,0,26.5532745254,9.2661268474,5.7786620876 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 156 NQM= 156 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 1 12 1 12 1 1 12 1 1 AtmWgt= 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 1 0 1 0 1 1 0 1 1 AtZEff= 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 32 12 1 1 1 12 16 14 1 12 AtmWgt= 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 0 2 1 0 AtZEff= 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 AtZNuc= 16.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 32 12 16 14 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 31.9720718 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 2 1 0 AtZEff= 1.0000000 3.6000000 1.0000000 1.0000000 13.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 16.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 1 32 12 16 14 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 31.9720718 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 2 1 0 AtZEff= 1.0000000 3.6000000 1.0000000 1.0000000 13.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 16.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 1 12 14 1 12 1 14 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 12.0000000 1.0078250 14.0030740 NucSpn= 1 0 1 1 0 2 1 0 1 2 AtZEff= 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 3.6000000 1.0000000 4.5500000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 0.4037610 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 7.0000000 1.0000000 6.0000000 1.0000000 7.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 12 16 56 12 12 12 12 14 AtmWgt= 12.0000000 1.0078250 12.0000000 15.9949146 55.9349393 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 NucSpn= 0 1 0 0 0 0 0 0 0 2 AtZEff= 3.6000000 1.0000000 3.6000000 5.6000000 13.9100000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 AtZNuc= 6.0000000 1.0000000 6.0000000 8.0000000 26.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 12 12 12 12 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 14 12 12 12 12 12 12 12 14 12 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 NucSpn= 2 0 0 0 0 0 0 0 2 0 AtZEff= 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 AtZNuc= 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 12 12 12 12 12 12 14 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 2 0 0 0 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 6.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 12 12 12 16 16 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 1 1 1 1 1 1 1 1 1 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 1 1 1 1 1 1 1 1 0 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 16 12 1 1 1 14 1 1 12 16 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 NucSpn= 0 0 1 1 1 2 1 1 0 0 AtZEff= 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 12 1 1 1 14 1 1 12 16 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 NucSpn= 0 1 1 1 2 1 1 0 0 0 AtZEff= 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 Atom 151 152 153 154 155 156 IAtWgt= 1 1 1 14 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 NucSpn= 1 1 1 2 1 1 AtZEff= 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Apr 2 00:26:53 2025, MaxMem= 4026531840 cpu: 1.9 elap: 0.2 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.036 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4536 calculate D2E/DX2 analytically ! ! R3 R(1,130) 1.3689 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5473 calculate D2E/DX2 analytically ! ! R6 R(3,16) 1.5503 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.5289 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.8436 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.8254 calculate D2E/DX2 analytically ! ! R14 R(11,55) 2.5408 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0932 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0922 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0933 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.2315 calculate D2E/DX2 analytically ! ! R19 R(16,136) 1.3624 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0157 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4626 calculate D2E/DX2 analytically ! ! R22 R(18,139) 1.3755 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0948 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5435 calculate D2E/DX2 analytically ! ! R25 R(20,26) 1.538 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.0951 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.094 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.8319 calculate D2E/DX2 analytically ! ! R29 R(25,77) 1.9017 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.2343 calculate D2E/DX2 analytically ! ! R31 R(26,145) 1.3481 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.0123 calculate D2E/DX2 analytically ! ! R33 R(28,30) 1.4525 calculate D2E/DX2 analytically ! ! R34 R(28,148) 1.3681 calculate D2E/DX2 analytically ! ! R35 R(30,31) 1.0958 calculate D2E/DX2 analytically ! ! R36 R(30,32) 1.5394 calculate D2E/DX2 analytically ! ! R37 R(30,36) 1.5401 calculate D2E/DX2 analytically ! ! R38 R(32,33) 1.0941 calculate D2E/DX2 analytically ! ! R39 R(32,34) 1.0932 calculate D2E/DX2 analytically ! ! R40 R(32,35) 1.842 calculate D2E/DX2 analytically ! ! R41 R(35,85) 1.8922 calculate D2E/DX2 analytically ! ! R42 R(36,37) 1.2367 calculate D2E/DX2 analytically ! ! R43 R(36,38) 1.3556 calculate D2E/DX2 analytically ! ! R44 R(38,39) 1.0224 calculate D2E/DX2 analytically ! ! R45 R(38,40) 1.4595 calculate D2E/DX2 analytically ! ! R46 R(40,41) 1.0943 calculate D2E/DX2 analytically ! ! R47 R(40,42) 1.5415 calculate D2E/DX2 analytically ! ! R48 R(40,53) 1.5455 calculate D2E/DX2 analytically ! ! R49 R(42,43) 1.0912 calculate D2E/DX2 analytically ! ! R50 R(42,44) 1.0984 calculate D2E/DX2 analytically ! ! R51 R(42,45) 1.4963 calculate D2E/DX2 analytically ! ! R52 R(45,46) 1.3886 calculate D2E/DX2 analytically ! ! R53 R(45,51) 1.3729 calculate D2E/DX2 analytically ! ! R54 R(46,47) 1.009 calculate D2E/DX2 analytically ! ! R55 R(46,48) 1.3609 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.0795 calculate D2E/DX2 analytically ! ! R57 R(48,50) 1.3199 calculate D2E/DX2 analytically ! ! R58 R(50,51) 1.3794 calculate D2E/DX2 analytically ! ! R59 R(50,55) 2.0363 calculate D2E/DX2 analytically ! ! R60 R(51,52) 1.0789 calculate D2E/DX2 analytically ! ! R61 R(53,54) 1.2341 calculate D2E/DX2 analytically ! ! R62 R(53,154) 1.3591 calculate D2E/DX2 analytically ! ! R63 R(55,60) 2.0254 calculate D2E/DX2 analytically ! ! R64 R(55,71) 2.0426 calculate D2E/DX2 analytically ! ! R65 R(55,79) 2.0337 calculate D2E/DX2 analytically ! ! R66 R(55,87) 2.016 calculate D2E/DX2 analytically ! ! R67 R(56,61) 1.3962 calculate D2E/DX2 analytically ! ! R68 R(56,91) 1.3935 calculate D2E/DX2 analytically ! ! R69 R(56,127) 1.0905 calculate D2E/DX2 analytically ! ! R70 R(57,64) 1.387 calculate D2E/DX2 analytically ! ! R71 R(57,72) 1.4 calculate D2E/DX2 analytically ! ! R72 R(57,126) 1.0847 calculate D2E/DX2 analytically ! ! R73 R(58,75) 1.3976 calculate D2E/DX2 analytically ! ! R74 R(58,80) 1.3951 calculate D2E/DX2 analytically ! ! R75 R(58,125) 1.0853 calculate D2E/DX2 analytically ! ! R76 R(59,83) 1.3989 calculate D2E/DX2 analytically ! ! R77 R(59,88) 1.3886 calculate D2E/DX2 analytically ! ! R78 R(59,124) 1.0848 calculate D2E/DX2 analytically ! ! R79 R(60,61) 1.3701 calculate D2E/DX2 analytically ! ! R80 R(60,64) 1.3752 calculate D2E/DX2 analytically ! ! R81 R(61,62) 1.4653 calculate D2E/DX2 analytically ! ! R82 R(62,63) 1.3683 calculate D2E/DX2 analytically ! ! R83 R(62,66) 1.5054 calculate D2E/DX2 analytically ! ! R84 R(63,64) 1.4611 calculate D2E/DX2 analytically ! ! R85 R(63,65) 1.5019 calculate D2E/DX2 analytically ! ! R86 R(65,107) 1.0963 calculate D2E/DX2 analytically ! ! R87 R(65,108) 1.0966 calculate D2E/DX2 analytically ! ! R88 R(65,109) 1.1011 calculate D2E/DX2 analytically ! ! R89 R(66,67) 1.5474 calculate D2E/DX2 analytically ! ! R90 R(66,122) 1.0949 calculate D2E/DX2 analytically ! ! R91 R(66,123) 1.0968 calculate D2E/DX2 analytically ! ! R92 R(67,68) 1.5492 calculate D2E/DX2 analytically ! ! R93 R(67,118) 1.098 calculate D2E/DX2 analytically ! ! R94 R(67,119) 1.0939 calculate D2E/DX2 analytically ! ! R95 R(68,69) 1.2475 calculate D2E/DX2 analytically ! ! R96 R(68,70) 1.2845 calculate D2E/DX2 analytically ! ! R97 R(71,72) 1.3707 calculate D2E/DX2 analytically ! ! R98 R(71,75) 1.3706 calculate D2E/DX2 analytically ! ! R99 R(72,73) 1.4457 calculate D2E/DX2 analytically ! ! R100 R(73,74) 1.381 calculate D2E/DX2 analytically ! ! R101 R(73,76) 1.5026 calculate D2E/DX2 analytically ! ! R102 R(74,75) 1.4585 calculate D2E/DX2 analytically ! ! R103 R(74,77) 1.4959 calculate D2E/DX2 analytically ! ! R104 R(76,104) 1.0957 calculate D2E/DX2 analytically ! ! R105 R(76,105) 1.0998 calculate D2E/DX2 analytically ! ! R106 R(76,106) 1.0939 calculate D2E/DX2 analytically ! ! R107 R(77,78) 1.5353 calculate D2E/DX2 analytically ! ! R108 R(77,129) 1.0924 calculate D2E/DX2 analytically ! ! R109 R(78,115) 1.0934 calculate D2E/DX2 analytically ! ! R110 R(78,116) 1.0954 calculate D2E/DX2 analytically ! ! R111 R(78,117) 1.0968 calculate D2E/DX2 analytically ! ! R112 R(79,80) 1.3741 calculate D2E/DX2 analytically ! ! R113 R(79,83) 1.3654 calculate D2E/DX2 analytically ! ! R114 R(80,81) 1.4485 calculate D2E/DX2 analytically ! ! R115 R(81,82) 1.3784 calculate D2E/DX2 analytically ! ! R116 R(81,84) 1.5026 calculate D2E/DX2 analytically ! ! R117 R(82,83) 1.4594 calculate D2E/DX2 analytically ! ! R118 R(82,85) 1.4983 calculate D2E/DX2 analytically ! ! R119 R(84,101) 1.0985 calculate D2E/DX2 analytically ! ! R120 R(84,102) 1.0997 calculate D2E/DX2 analytically ! ! R121 R(84,103) 1.0934 calculate D2E/DX2 analytically ! ! R122 R(85,86) 1.536 calculate D2E/DX2 analytically ! ! R123 R(85,128) 1.0913 calculate D2E/DX2 analytically ! ! R124 R(86,112) 1.0934 calculate D2E/DX2 analytically ! ! R125 R(86,113) 1.0954 calculate D2E/DX2 analytically ! ! R126 R(86,114) 1.0968 calculate D2E/DX2 analytically ! ! R127 R(87,88) 1.3692 calculate D2E/DX2 analytically ! ! R128 R(87,91) 1.3712 calculate D2E/DX2 analytically ! ! R129 R(88,89) 1.4586 calculate D2E/DX2 analytically ! ! R130 R(89,90) 1.3678 calculate D2E/DX2 analytically ! ! R131 R(89,92) 1.5 calculate D2E/DX2 analytically ! ! R132 R(90,91) 1.4678 calculate D2E/DX2 analytically ! ! R133 R(90,93) 1.5028 calculate D2E/DX2 analytically ! ! R134 R(92,98) 1.0996 calculate D2E/DX2 analytically ! ! R135 R(92,99) 1.0991 calculate D2E/DX2 analytically ! ! R136 R(92,100) 1.094 calculate D2E/DX2 analytically ! ! R137 R(93,94) 1.5501 calculate D2E/DX2 analytically ! ! R138 R(93,120) 1.0981 calculate D2E/DX2 analytically ! ! R139 R(93,121) 1.0983 calculate D2E/DX2 analytically ! ! R140 R(94,95) 1.5741 calculate D2E/DX2 analytically ! ! R141 R(94,110) 1.0989 calculate D2E/DX2 analytically ! ! R142 R(94,111) 1.0962 calculate D2E/DX2 analytically ! ! R143 R(95,96) 1.2515 calculate D2E/DX2 analytically ! ! R144 R(95,97) 1.2662 calculate D2E/DX2 analytically ! ! R145 R(130,131) 1.2331 calculate D2E/DX2 analytically ! ! R146 R(130,132) 1.5228 calculate D2E/DX2 analytically ! ! R147 R(132,133) 1.0928 calculate D2E/DX2 analytically ! ! R148 R(132,134) 1.0971 calculate D2E/DX2 analytically ! ! R149 R(132,135) 1.0983 calculate D2E/DX2 analytically ! ! R150 R(136,137) 1.0306 calculate D2E/DX2 analytically ! ! R151 R(136,138) 1.0106 calculate D2E/DX2 analytically ! ! R152 R(139,140) 1.2237 calculate D2E/DX2 analytically ! ! R153 R(139,141) 1.523 calculate D2E/DX2 analytically ! ! R154 R(141,142) 1.0923 calculate D2E/DX2 analytically ! ! R155 R(141,143) 1.0948 calculate D2E/DX2 analytically ! ! R156 R(141,144) 1.0967 calculate D2E/DX2 analytically ! ! R157 R(145,146) 1.0233 calculate D2E/DX2 analytically ! ! R158 R(145,147) 1.0093 calculate D2E/DX2 analytically ! ! R159 R(148,149) 1.2296 calculate D2E/DX2 analytically ! ! R160 R(148,150) 1.5182 calculate D2E/DX2 analytically ! ! R161 R(150,151) 1.0951 calculate D2E/DX2 analytically ! ! R162 R(150,152) 1.096 calculate D2E/DX2 analytically ! ! R163 R(150,153) 1.0921 calculate D2E/DX2 analytically ! ! R164 R(154,155) 1.0212 calculate D2E/DX2 analytically ! ! R165 R(154,156) 1.0131 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3889 calculate D2E/DX2 analytically ! ! A2 A(2,1,130) 119.1489 calculate D2E/DX2 analytically ! ! A3 A(3,1,130) 120.9769 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.0737 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 111.6324 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 113.0057 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 111.9293 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 106.7192 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 105.4227 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 106.9547 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 108.253 calculate D2E/DX2 analytically ! ! A12 A(3,5,8) 118.0396 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 106.6214 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 104.3817 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 111.8466 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 109.8976 calculate D2E/DX2 analytically ! ! A17 A(5,8,10) 108.6775 calculate D2E/DX2 analytically ! ! A18 A(5,8,11) 119.749 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 107.6228 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 104.2056 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 106.0596 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 100.6648 calculate D2E/DX2 analytically ! ! A23 A(8,11,55) 105.7828 calculate D2E/DX2 analytically ! ! A24 A(12,11,55) 106.4789 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 110.5277 calculate D2E/DX2 analytically ! ! A26 A(11,12,14) 106.7365 calculate D2E/DX2 analytically ! ! A27 A(11,12,15) 110.7224 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.5082 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 110.3444 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.9157 calculate D2E/DX2 analytically ! ! A31 A(3,16,17) 121.9541 calculate D2E/DX2 analytically ! ! A32 A(3,16,136) 114.7553 calculate D2E/DX2 analytically ! ! A33 A(17,16,136) 123.2186 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 113.8694 calculate D2E/DX2 analytically ! ! A35 A(19,18,139) 116.2758 calculate D2E/DX2 analytically ! ! A36 A(20,18,139) 120.5039 calculate D2E/DX2 analytically ! ! A37 A(18,20,21) 110.6701 calculate D2E/DX2 analytically ! ! A38 A(18,20,22) 109.2921 calculate D2E/DX2 analytically ! ! A39 A(18,20,26) 113.256 calculate D2E/DX2 analytically ! ! A40 A(21,20,22) 110.0382 calculate D2E/DX2 analytically ! ! A41 A(21,20,26) 105.5858 calculate D2E/DX2 analytically ! ! A42 A(22,20,26) 107.9003 calculate D2E/DX2 analytically ! ! A43 A(20,22,23) 109.4999 calculate D2E/DX2 analytically ! ! A44 A(20,22,24) 109.6949 calculate D2E/DX2 analytically ! ! A45 A(20,22,25) 114.6842 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 107.7888 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 107.1301 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 107.8026 calculate D2E/DX2 analytically ! ! A49 A(22,25,77) 100.8142 calculate D2E/DX2 analytically ! ! A50 A(20,26,27) 118.9762 calculate D2E/DX2 analytically ! ! A51 A(20,26,145) 116.4373 calculate D2E/DX2 analytically ! ! A52 A(27,26,145) 124.3312 calculate D2E/DX2 analytically ! ! A53 A(29,28,30) 117.0682 calculate D2E/DX2 analytically ! ! A54 A(29,28,148) 119.8363 calculate D2E/DX2 analytically ! ! A55 A(30,28,148) 120.896 calculate D2E/DX2 analytically ! ! A56 A(28,30,31) 109.9271 calculate D2E/DX2 analytically ! ! A57 A(28,30,32) 110.79 calculate D2E/DX2 analytically ! ! A58 A(28,30,36) 112.3467 calculate D2E/DX2 analytically ! ! A59 A(31,30,32) 110.249 calculate D2E/DX2 analytically ! ! A60 A(31,30,36) 104.6451 calculate D2E/DX2 analytically ! ! A61 A(32,30,36) 108.7106 calculate D2E/DX2 analytically ! ! A62 A(30,32,33) 110.1402 calculate D2E/DX2 analytically ! ! A63 A(30,32,34) 108.4353 calculate D2E/DX2 analytically ! ! A64 A(30,32,35) 111.8233 calculate D2E/DX2 analytically ! ! A65 A(33,32,34) 108.4556 calculate D2E/DX2 analytically ! ! A66 A(33,32,35) 107.4735 calculate D2E/DX2 analytically ! ! A67 A(34,32,35) 110.4628 calculate D2E/DX2 analytically ! ! A68 A(32,35,85) 101.3029 calculate D2E/DX2 analytically ! ! A69 A(30,36,37) 120.4642 calculate D2E/DX2 analytically ! ! A70 A(30,36,38) 116.1546 calculate D2E/DX2 analytically ! ! A71 A(37,36,38) 123.3131 calculate D2E/DX2 analytically ! ! A72 A(36,38,39) 120.402 calculate D2E/DX2 analytically ! ! A73 A(36,38,40) 120.441 calculate D2E/DX2 analytically ! ! A74 A(39,38,40) 117.0507 calculate D2E/DX2 analytically ! ! A75 A(38,40,41) 106.5053 calculate D2E/DX2 analytically ! ! A76 A(38,40,42) 112.3782 calculate D2E/DX2 analytically ! ! A77 A(38,40,53) 107.2286 calculate D2E/DX2 analytically ! ! A78 A(41,40,42) 110.2858 calculate D2E/DX2 analytically ! ! A79 A(41,40,53) 108.6253 calculate D2E/DX2 analytically ! ! A80 A(42,40,53) 111.5988 calculate D2E/DX2 analytically ! ! A81 A(40,42,43) 108.756 calculate D2E/DX2 analytically ! ! A82 A(40,42,44) 107.3821 calculate D2E/DX2 analytically ! ! A83 A(40,42,45) 115.3122 calculate D2E/DX2 analytically ! ! A84 A(43,42,44) 105.7817 calculate D2E/DX2 analytically ! ! A85 A(43,42,45) 108.7416 calculate D2E/DX2 analytically ! ! A86 A(44,42,45) 110.4356 calculate D2E/DX2 analytically ! ! A87 A(42,45,46) 123.7892 calculate D2E/DX2 analytically ! ! A88 A(42,45,51) 131.6168 calculate D2E/DX2 analytically ! ! A89 A(46,45,51) 104.5885 calculate D2E/DX2 analytically ! ! A90 A(45,46,47) 126.4778 calculate D2E/DX2 analytically ! ! A91 A(45,46,48) 108.3295 calculate D2E/DX2 analytically ! ! A92 A(47,46,48) 125.181 calculate D2E/DX2 analytically ! ! A93 A(46,48,49) 124.2498 calculate D2E/DX2 analytically ! ! A94 A(46,48,50) 110.354 calculate D2E/DX2 analytically ! ! A95 A(49,48,50) 125.3957 calculate D2E/DX2 analytically ! ! A96 A(48,50,51) 106.4722 calculate D2E/DX2 analytically ! ! A97 A(48,50,55) 124.8999 calculate D2E/DX2 analytically ! ! A98 A(51,50,55) 128.6215 calculate D2E/DX2 analytically ! ! A99 A(45,51,50) 110.2548 calculate D2E/DX2 analytically ! ! A100 A(45,51,52) 128.3445 calculate D2E/DX2 analytically ! ! A101 A(50,51,52) 121.3951 calculate D2E/DX2 analytically ! ! A102 A(40,53,54) 123.2854 calculate D2E/DX2 analytically ! ! A103 A(40,53,154) 113.5412 calculate D2E/DX2 analytically ! ! A104 A(54,53,154) 123.1622 calculate D2E/DX2 analytically ! ! A105 A(11,55,60) 91.0261 calculate D2E/DX2 analytically ! ! A106 A(11,55,71) 93.6892 calculate D2E/DX2 analytically ! ! A107 A(11,55,79) 88.1797 calculate D2E/DX2 analytically ! ! A108 A(11,55,87) 87.095 calculate D2E/DX2 analytically ! ! A109 A(50,55,60) 90.939 calculate D2E/DX2 analytically ! ! A110 A(50,55,71) 89.9147 calculate D2E/DX2 analytically ! ! A111 A(50,55,79) 89.8636 calculate D2E/DX2 analytically ! ! A112 A(50,55,87) 89.3052 calculate D2E/DX2 analytically ! ! A113 A(60,55,71) 90.4347 calculate D2E/DX2 analytically ! ! A114 A(60,55,87) 89.446 calculate D2E/DX2 analytically ! ! A115 A(71,55,79) 89.4593 calculate D2E/DX2 analytically ! ! A116 A(79,55,87) 90.671 calculate D2E/DX2 analytically ! ! A117 A(61,56,91) 125.2394 calculate D2E/DX2 analytically ! ! A118 A(61,56,127) 117.8643 calculate D2E/DX2 analytically ! ! A119 A(91,56,127) 116.8955 calculate D2E/DX2 analytically ! ! A120 A(64,57,72) 126.7751 calculate D2E/DX2 analytically ! ! A121 A(64,57,126) 116.4675 calculate D2E/DX2 analytically ! ! A122 A(72,57,126) 116.7148 calculate D2E/DX2 analytically ! ! A123 A(75,58,80) 126.311 calculate D2E/DX2 analytically ! ! A124 A(75,58,125) 117.6013 calculate D2E/DX2 analytically ! ! A125 A(80,58,125) 116.0868 calculate D2E/DX2 analytically ! ! A126 A(83,59,88) 126.6776 calculate D2E/DX2 analytically ! ! A127 A(83,59,124) 117.5337 calculate D2E/DX2 analytically ! ! A128 A(88,59,124) 115.7816 calculate D2E/DX2 analytically ! ! A129 A(55,60,61) 127.1165 calculate D2E/DX2 analytically ! ! A130 A(55,60,64) 126.9288 calculate D2E/DX2 analytically ! ! A131 A(61,60,64) 105.4112 calculate D2E/DX2 analytically ! ! A132 A(56,61,60) 124.7559 calculate D2E/DX2 analytically ! ! A133 A(56,61,62) 124.0499 calculate D2E/DX2 analytically ! ! A134 A(60,61,62) 111.1919 calculate D2E/DX2 analytically ! ! A135 A(61,62,63) 105.9072 calculate D2E/DX2 analytically ! ! A136 A(61,62,66) 124.9643 calculate D2E/DX2 analytically ! ! A137 A(63,62,66) 128.7849 calculate D2E/DX2 analytically ! ! A138 A(62,63,64) 106.4488 calculate D2E/DX2 analytically ! ! A139 A(62,63,65) 127.2444 calculate D2E/DX2 analytically ! ! A140 A(64,63,65) 126.247 calculate D2E/DX2 analytically ! ! A141 A(57,64,60) 124.4293 calculate D2E/DX2 analytically ! ! A142 A(57,64,63) 124.58 calculate D2E/DX2 analytically ! ! A143 A(60,64,63) 110.9305 calculate D2E/DX2 analytically ! ! A144 A(63,65,107) 109.2153 calculate D2E/DX2 analytically ! ! A145 A(63,65,108) 111.7747 calculate D2E/DX2 analytically ! ! A146 A(63,65,109) 111.8717 calculate D2E/DX2 analytically ! ! A147 A(107,65,108) 107.7619 calculate D2E/DX2 analytically ! ! A148 A(107,65,109) 108.9777 calculate D2E/DX2 analytically ! ! A149 A(108,65,109) 107.1126 calculate D2E/DX2 analytically ! ! A150 A(62,66,67) 112.6765 calculate D2E/DX2 analytically ! ! A151 A(62,66,122) 109.5675 calculate D2E/DX2 analytically ! ! A152 A(62,66,123) 110.4854 calculate D2E/DX2 analytically ! ! A153 A(67,66,122) 108.2535 calculate D2E/DX2 analytically ! ! A154 A(67,66,123) 107.2314 calculate D2E/DX2 analytically ! ! A155 A(122,66,123) 108.5038 calculate D2E/DX2 analytically ! ! A156 A(66,67,68) 116.0926 calculate D2E/DX2 analytically ! ! A157 A(66,67,118) 108.1483 calculate D2E/DX2 analytically ! ! A158 A(66,67,119) 109.876 calculate D2E/DX2 analytically ! ! A159 A(68,67,118) 108.0607 calculate D2E/DX2 analytically ! ! A160 A(68,67,119) 109.6027 calculate D2E/DX2 analytically ! ! A161 A(118,67,119) 104.3878 calculate D2E/DX2 analytically ! ! A162 A(67,68,69) 119.5016 calculate D2E/DX2 analytically ! ! A163 A(67,68,70) 114.3563 calculate D2E/DX2 analytically ! ! A164 A(69,68,70) 126.0822 calculate D2E/DX2 analytically ! ! A165 A(55,71,72) 125.8827 calculate D2E/DX2 analytically ! ! A166 A(55,71,75) 127.7026 calculate D2E/DX2 analytically ! ! A167 A(72,71,75) 106.3839 calculate D2E/DX2 analytically ! ! A168 A(57,72,71) 125.1954 calculate D2E/DX2 analytically ! ! A169 A(57,72,73) 123.9562 calculate D2E/DX2 analytically ! ! A170 A(71,72,73) 110.8289 calculate D2E/DX2 analytically ! ! A171 A(72,73,74) 106.3103 calculate D2E/DX2 analytically ! ! A172 A(72,73,76) 124.7693 calculate D2E/DX2 analytically ! ! A173 A(74,73,76) 128.9204 calculate D2E/DX2 analytically ! ! A174 A(73,74,75) 106.2365 calculate D2E/DX2 analytically ! ! A175 A(73,74,77) 128.9049 calculate D2E/DX2 analytically ! ! A176 A(75,74,77) 124.8566 calculate D2E/DX2 analytically ! ! A177 A(58,75,71) 124.2389 calculate D2E/DX2 analytically ! ! A178 A(58,75,74) 125.5199 calculate D2E/DX2 analytically ! ! A179 A(71,75,74) 110.2386 calculate D2E/DX2 analytically ! ! A180 A(73,76,104) 111.2056 calculate D2E/DX2 analytically ! ! A181 A(73,76,105) 111.9996 calculate D2E/DX2 analytically ! ! A182 A(73,76,106) 111.4184 calculate D2E/DX2 analytically ! ! A183 A(104,76,105) 106.751 calculate D2E/DX2 analytically ! ! A184 A(104,76,106) 107.3567 calculate D2E/DX2 analytically ! ! A185 A(105,76,106) 107.8602 calculate D2E/DX2 analytically ! ! A186 A(25,77,74) 112.8339 calculate D2E/DX2 analytically ! ! A187 A(25,77,78) 106.0622 calculate D2E/DX2 analytically ! ! A188 A(25,77,129) 104.814 calculate D2E/DX2 analytically ! ! A189 A(74,77,78) 114.9843 calculate D2E/DX2 analytically ! ! A190 A(74,77,129) 109.7608 calculate D2E/DX2 analytically ! ! A191 A(78,77,129) 107.7697 calculate D2E/DX2 analytically ! ! A192 A(77,78,115) 111.8137 calculate D2E/DX2 analytically ! ! A193 A(77,78,116) 108.8902 calculate D2E/DX2 analytically ! ! A194 A(77,78,117) 111.2642 calculate D2E/DX2 analytically ! ! A195 A(115,78,116) 107.7714 calculate D2E/DX2 analytically ! ! A196 A(115,78,117) 108.4774 calculate D2E/DX2 analytically ! ! A197 A(116,78,117) 108.5103 calculate D2E/DX2 analytically ! ! A198 A(55,79,80) 127.003 calculate D2E/DX2 analytically ! ! A199 A(55,79,83) 126.5033 calculate D2E/DX2 analytically ! ! A200 A(80,79,83) 106.3891 calculate D2E/DX2 analytically ! ! A201 A(58,80,79) 125.2341 calculate D2E/DX2 analytically ! ! A202 A(58,80,81) 124.0631 calculate D2E/DX2 analytically ! ! A203 A(79,80,81) 110.6809 calculate D2E/DX2 analytically ! ! A204 A(80,81,82) 106.247 calculate D2E/DX2 analytically ! ! A205 A(80,81,84) 124.2275 calculate D2E/DX2 analytically ! ! A206 A(82,81,84) 129.4885 calculate D2E/DX2 analytically ! ! A207 A(81,82,83) 106.3023 calculate D2E/DX2 analytically ! ! A208 A(81,82,85) 129.6885 calculate D2E/DX2 analytically ! ! A209 A(83,82,85) 123.9969 calculate D2E/DX2 analytically ! ! A210 A(59,83,79) 124.4927 calculate D2E/DX2 analytically ! ! A211 A(59,83,82) 125.1024 calculate D2E/DX2 analytically ! ! A212 A(79,83,82) 110.3707 calculate D2E/DX2 analytically ! ! A213 A(81,84,101) 110.8448 calculate D2E/DX2 analytically ! ! A214 A(81,84,102) 112.2238 calculate D2E/DX2 analytically ! ! A215 A(81,84,103) 111.6013 calculate D2E/DX2 analytically ! ! A216 A(101,84,102) 106.8567 calculate D2E/DX2 analytically ! ! A217 A(101,84,103) 107.436 calculate D2E/DX2 analytically ! ! A218 A(102,84,103) 107.6235 calculate D2E/DX2 analytically ! ! A219 A(35,85,82) 114.0679 calculate D2E/DX2 analytically ! ! A220 A(35,85,86) 106.3448 calculate D2E/DX2 analytically ! ! A221 A(35,85,128) 104.5466 calculate D2E/DX2 analytically ! ! A222 A(82,85,86) 114.8944 calculate D2E/DX2 analytically ! ! A223 A(82,85,128) 109.0419 calculate D2E/DX2 analytically ! ! A224 A(86,85,128) 107.2517 calculate D2E/DX2 analytically ! ! A225 A(85,86,112) 112.0413 calculate D2E/DX2 analytically ! ! A226 A(85,86,113) 108.9186 calculate D2E/DX2 analytically ! ! A227 A(85,86,114) 111.036 calculate D2E/DX2 analytically ! ! A228 A(112,86,113) 108.0133 calculate D2E/DX2 analytically ! ! A229 A(112,86,114) 108.3603 calculate D2E/DX2 analytically ! ! A230 A(113,86,114) 108.3601 calculate D2E/DX2 analytically ! ! A231 A(55,87,88) 126.4046 calculate D2E/DX2 analytically ! ! A232 A(55,87,91) 127.5948 calculate D2E/DX2 analytically ! ! A233 A(88,87,91) 105.8707 calculate D2E/DX2 analytically ! ! A234 A(59,88,87) 125.1722 calculate D2E/DX2 analytically ! ! A235 A(59,88,89) 124.137 calculate D2E/DX2 analytically ! ! A236 A(87,88,89) 110.6849 calculate D2E/DX2 analytically ! ! A237 A(88,89,90) 106.8706 calculate D2E/DX2 analytically ! ! A238 A(88,89,92) 124.4783 calculate D2E/DX2 analytically ! ! A239 A(90,89,92) 128.6501 calculate D2E/DX2 analytically ! ! A240 A(89,90,91) 105.6249 calculate D2E/DX2 analytically ! ! A241 A(89,90,93) 128.6083 calculate D2E/DX2 analytically ! ! A242 A(91,90,93) 125.7648 calculate D2E/DX2 analytically ! ! A243 A(56,91,87) 124.8846 calculate D2E/DX2 analytically ! ! A244 A(56,91,90) 124.1582 calculate D2E/DX2 analytically ! ! A245 A(87,91,90) 110.9322 calculate D2E/DX2 analytically ! ! A246 A(89,92,98) 112.1425 calculate D2E/DX2 analytically ! ! A247 A(89,92,99) 111.6665 calculate D2E/DX2 analytically ! ! A248 A(89,92,100) 111.0108 calculate D2E/DX2 analytically ! ! A249 A(98,92,99) 106.9177 calculate D2E/DX2 analytically ! ! A250 A(98,92,100) 107.6001 calculate D2E/DX2 analytically ! ! A251 A(99,92,100) 107.2439 calculate D2E/DX2 analytically ! ! A252 A(90,93,94) 115.6289 calculate D2E/DX2 analytically ! ! A253 A(90,93,120) 109.9156 calculate D2E/DX2 analytically ! ! A254 A(90,93,121) 108.0463 calculate D2E/DX2 analytically ! ! A255 A(94,93,120) 105.0821 calculate D2E/DX2 analytically ! ! A256 A(94,93,121) 110.3648 calculate D2E/DX2 analytically ! ! A257 A(120,93,121) 107.5213 calculate D2E/DX2 analytically ! ! A258 A(93,94,95) 114.8071 calculate D2E/DX2 analytically ! ! A259 A(93,94,110) 109.7197 calculate D2E/DX2 analytically ! ! A260 A(93,94,111) 111.3014 calculate D2E/DX2 analytically ! ! A261 A(95,94,110) 106.6916 calculate D2E/DX2 analytically ! ! A262 A(95,94,111) 108.2098 calculate D2E/DX2 analytically ! ! A263 A(110,94,111) 105.6164 calculate D2E/DX2 analytically ! ! A264 A(94,95,96) 114.5394 calculate D2E/DX2 analytically ! ! A265 A(94,95,97) 116.7113 calculate D2E/DX2 analytically ! ! A266 A(96,95,97) 128.7479 calculate D2E/DX2 analytically ! ! A267 A(1,130,131) 123.2377 calculate D2E/DX2 analytically ! ! A268 A(1,130,132) 114.4163 calculate D2E/DX2 analytically ! ! A269 A(131,130,132) 122.3442 calculate D2E/DX2 analytically ! ! A270 A(130,132,133) 108.3247 calculate D2E/DX2 analytically ! ! A271 A(130,132,134) 109.9547 calculate D2E/DX2 analytically ! ! A272 A(130,132,135) 114.1542 calculate D2E/DX2 analytically ! ! A273 A(133,132,134) 109.3565 calculate D2E/DX2 analytically ! ! A274 A(133,132,135) 108.8928 calculate D2E/DX2 analytically ! ! A275 A(134,132,135) 106.0758 calculate D2E/DX2 analytically ! ! A276 A(16,136,137) 122.3863 calculate D2E/DX2 analytically ! ! A277 A(16,136,138) 115.7231 calculate D2E/DX2 analytically ! ! A278 A(137,136,138) 118.4879 calculate D2E/DX2 analytically ! ! A279 A(18,139,140) 122.7159 calculate D2E/DX2 analytically ! ! A280 A(18,139,141) 115.0837 calculate D2E/DX2 analytically ! ! A281 A(140,139,141) 122.1998 calculate D2E/DX2 analytically ! ! A282 A(139,141,142) 108.8597 calculate D2E/DX2 analytically ! ! A283 A(139,141,143) 112.8978 calculate D2E/DX2 analytically ! ! A284 A(139,141,144) 109.1573 calculate D2E/DX2 analytically ! ! A285 A(142,141,143) 109.6293 calculate D2E/DX2 analytically ! ! A286 A(142,141,144) 107.8645 calculate D2E/DX2 analytically ! ! A287 A(143,141,144) 108.3088 calculate D2E/DX2 analytically ! ! A288 A(26,145,146) 120.8784 calculate D2E/DX2 analytically ! ! A289 A(26,145,147) 119.4931 calculate D2E/DX2 analytically ! ! A290 A(146,145,147) 119.5392 calculate D2E/DX2 analytically ! ! A291 A(28,148,149) 121.5068 calculate D2E/DX2 analytically ! ! A292 A(28,148,150) 115.4054 calculate D2E/DX2 analytically ! ! A293 A(149,148,150) 123.0733 calculate D2E/DX2 analytically ! ! A294 A(148,150,151) 110.733 calculate D2E/DX2 analytically ! ! A295 A(148,150,152) 111.9923 calculate D2E/DX2 analytically ! ! A296 A(148,150,153) 108.5652 calculate D2E/DX2 analytically ! ! A297 A(151,150,152) 107.6877 calculate D2E/DX2 analytically ! ! A298 A(151,150,153) 108.3764 calculate D2E/DX2 analytically ! ! A299 A(152,150,153) 109.4179 calculate D2E/DX2 analytically ! ! A300 A(53,154,155) 116.4502 calculate D2E/DX2 analytically ! ! A301 A(53,154,156) 115.671 calculate D2E/DX2 analytically ! ! A302 A(155,154,156) 117.0747 calculate D2E/DX2 analytically ! ! A303 L(11,55,50,60,-1) 181.965 calculate D2E/DX2 analytically ! ! A304 L(60,55,79,11,-1) 179.2058 calculate D2E/DX2 analytically ! ! A305 L(71,55,87,11,-1) 180.7843 calculate D2E/DX2 analytically ! ! A306 L(11,55,50,60,-2) 183.6195 calculate D2E/DX2 analytically ! ! A307 L(60,55,79,11,-2) 180.1577 calculate D2E/DX2 analytically ! ! A308 L(71,55,87,11,-2) 179.8949 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -171.9437 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -48.437 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 70.1958 calculate D2E/DX2 analytically ! ! D4 D(130,1,3,4) 32.0277 calculate D2E/DX2 analytically ! ! D5 D(130,1,3,5) 155.5343 calculate D2E/DX2 analytically ! ! D6 D(130,1,3,16) -85.8329 calculate D2E/DX2 analytically ! ! D7 D(2,1,130,131) -168.4945 calculate D2E/DX2 analytically ! ! D8 D(2,1,130,132) 11.0254 calculate D2E/DX2 analytically ! ! D9 D(3,1,130,131) -13.3457 calculate D2E/DX2 analytically ! ! D10 D(3,1,130,132) 166.1742 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 68.469 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -176.9841 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,8) -48.6969 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -170.2363 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) -55.6895 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,8) 72.5977 calculate D2E/DX2 analytically ! ! D17 D(16,3,5,6) -54.593 calculate D2E/DX2 analytically ! ! D18 D(16,3,5,7) 59.9539 calculate D2E/DX2 analytically ! ! D19 D(16,3,5,8) -171.7589 calculate D2E/DX2 analytically ! ! D20 D(1,3,16,17) 142.1391 calculate D2E/DX2 analytically ! ! D21 D(1,3,16,136) -40.8538 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,17) 23.4889 calculate D2E/DX2 analytically ! ! D23 D(4,3,16,136) -159.5041 calculate D2E/DX2 analytically ! ! D24 D(5,3,16,17) -95.6797 calculate D2E/DX2 analytically ! ! D25 D(5,3,16,136) 81.3274 calculate D2E/DX2 analytically ! ! D26 D(3,5,8,9) 39.2531 calculate D2E/DX2 analytically ! ! D27 D(3,5,8,10) 156.7837 calculate D2E/DX2 analytically ! ! D28 D(3,5,8,11) -81.2417 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,9) -79.2791 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,10) 38.2516 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,11) 160.2261 calculate D2E/DX2 analytically ! ! D32 D(7,5,8,9) 165.8263 calculate D2E/DX2 analytically ! ! D33 D(7,5,8,10) -76.643 calculate D2E/DX2 analytically ! ! D34 D(7,5,8,11) 45.3315 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,12) -55.0308 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,55) -165.713 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,12) -178.3323 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,55) 70.9855 calculate D2E/DX2 analytically ! ! D39 D(10,8,11,12) 68.2236 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,55) -42.4586 calculate D2E/DX2 analytically ! ! D41 D(8,11,12,13) 70.1607 calculate D2E/DX2 analytically ! ! D42 D(8,11,12,14) -170.8298 calculate D2E/DX2 analytically ! ! D43 D(8,11,12,15) -52.4254 calculate D2E/DX2 analytically ! ! D44 D(55,11,12,13) -179.6981 calculate D2E/DX2 analytically ! ! D45 D(55,11,12,14) -60.6887 calculate D2E/DX2 analytically ! ! D46 D(55,11,12,15) 57.7158 calculate D2E/DX2 analytically ! ! D47 D(8,11,55,60) -1.7348 calculate D2E/DX2 analytically ! ! D48 D(8,11,55,71) 88.767 calculate D2E/DX2 analytically ! ! D49 D(8,11,55,79) 178.1075 calculate D2E/DX2 analytically ! ! D50 D(8,11,55,87) -91.1279 calculate D2E/DX2 analytically ! ! D51 D(12,11,55,60) -108.2435 calculate D2E/DX2 analytically ! ! D52 D(12,11,55,71) -17.7417 calculate D2E/DX2 analytically ! ! D53 D(12,11,55,79) 71.5988 calculate D2E/DX2 analytically ! ! D54 D(12,11,55,87) 162.3634 calculate D2E/DX2 analytically ! ! D55 D(3,16,136,137) -11.5475 calculate D2E/DX2 analytically ! ! D56 D(3,16,136,138) -170.3809 calculate D2E/DX2 analytically ! ! D57 D(17,16,136,137) 165.417 calculate D2E/DX2 analytically ! ! D58 D(17,16,136,138) 6.5836 calculate D2E/DX2 analytically ! ! D59 D(19,18,20,21) -95.9757 calculate D2E/DX2 analytically ! ! D60 D(19,18,20,22) 25.3613 calculate D2E/DX2 analytically ! ! D61 D(19,18,20,26) 145.6847 calculate D2E/DX2 analytically ! ! D62 D(139,18,20,21) 49.3658 calculate D2E/DX2 analytically ! ! D63 D(139,18,20,22) 170.7028 calculate D2E/DX2 analytically ! ! D64 D(139,18,20,26) -68.9738 calculate D2E/DX2 analytically ! ! D65 D(19,18,139,140) 160.3111 calculate D2E/DX2 analytically ! ! D66 D(19,18,139,141) -19.9645 calculate D2E/DX2 analytically ! ! D67 D(20,18,139,140) 15.7597 calculate D2E/DX2 analytically ! ! D68 D(20,18,139,141) -164.516 calculate D2E/DX2 analytically ! ! D69 D(18,20,22,23) 60.9405 calculate D2E/DX2 analytically ! ! D70 D(18,20,22,24) 179.0392 calculate D2E/DX2 analytically ! ! D71 D(18,20,22,25) -59.5001 calculate D2E/DX2 analytically ! ! D72 D(21,20,22,23) -177.3404 calculate D2E/DX2 analytically ! ! D73 D(21,20,22,24) -59.2417 calculate D2E/DX2 analytically ! ! D74 D(21,20,22,25) 62.219 calculate D2E/DX2 analytically ! ! D75 D(26,20,22,23) -62.6101 calculate D2E/DX2 analytically ! ! D76 D(26,20,22,24) 55.4886 calculate D2E/DX2 analytically ! ! D77 D(26,20,22,25) 176.9493 calculate D2E/DX2 analytically ! ! D78 D(18,20,26,27) 149.2793 calculate D2E/DX2 analytically ! ! D79 D(18,20,26,145) -36.2729 calculate D2E/DX2 analytically ! ! D80 D(21,20,26,27) 28.0311 calculate D2E/DX2 analytically ! ! D81 D(21,20,26,145) -157.521 calculate D2E/DX2 analytically ! ! D82 D(22,20,26,27) -89.6092 calculate D2E/DX2 analytically ! ! D83 D(22,20,26,145) 84.8386 calculate D2E/DX2 analytically ! ! D84 D(20,22,25,77) -92.9413 calculate D2E/DX2 analytically ! ! D85 D(23,22,25,77) 145.3171 calculate D2E/DX2 analytically ! ! D86 D(24,22,25,77) 29.5483 calculate D2E/DX2 analytically ! ! D87 D(22,25,77,74) -55.5152 calculate D2E/DX2 analytically ! ! D88 D(22,25,77,78) 177.7486 calculate D2E/DX2 analytically ! ! D89 D(22,25,77,129) 63.879 calculate D2E/DX2 analytically ! ! D90 D(20,26,145,146) -173.2434 calculate D2E/DX2 analytically ! ! D91 D(20,26,145,147) 10.209 calculate D2E/DX2 analytically ! ! D92 D(27,26,145,146) 0.8737 calculate D2E/DX2 analytically ! ! D93 D(27,26,145,147) -175.674 calculate D2E/DX2 analytically ! ! D94 D(29,28,30,31) -112.71 calculate D2E/DX2 analytically ! ! D95 D(29,28,30,32) 9.3916 calculate D2E/DX2 analytically ! ! D96 D(29,28,30,36) 131.1989 calculate D2E/DX2 analytically ! ! D97 D(148,28,30,31) 50.4091 calculate D2E/DX2 analytically ! ! D98 D(148,28,30,32) 172.5107 calculate D2E/DX2 analytically ! ! D99 D(148,28,30,36) -65.682 calculate D2E/DX2 analytically ! ! D100 D(29,28,148,149) 172.1754 calculate D2E/DX2 analytically ! ! D101 D(29,28,148,150) -9.1714 calculate D2E/DX2 analytically ! ! D102 D(30,28,148,149) 9.5182 calculate D2E/DX2 analytically ! ! D103 D(30,28,148,150) -171.8286 calculate D2E/DX2 analytically ! ! D104 D(28,30,32,33) 63.5517 calculate D2E/DX2 analytically ! ! D105 D(28,30,32,34) -177.9145 calculate D2E/DX2 analytically ! ! D106 D(28,30,32,35) -55.8791 calculate D2E/DX2 analytically ! ! D107 D(31,30,32,33) -174.5351 calculate D2E/DX2 analytically ! ! D108 D(31,30,32,34) -56.0012 calculate D2E/DX2 analytically ! ! D109 D(31,30,32,35) 66.0342 calculate D2E/DX2 analytically ! ! D110 D(36,30,32,33) -60.3639 calculate D2E/DX2 analytically ! ! D111 D(36,30,32,34) 58.17 calculate D2E/DX2 analytically ! ! D112 D(36,30,32,35) -179.7946 calculate D2E/DX2 analytically ! ! D113 D(28,30,36,37) 145.4181 calculate D2E/DX2 analytically ! ! D114 D(28,30,36,38) -37.4849 calculate D2E/DX2 analytically ! ! D115 D(31,30,36,37) 26.1893 calculate D2E/DX2 analytically ! ! D116 D(31,30,36,38) -156.7137 calculate D2E/DX2 analytically ! ! D117 D(32,30,36,37) -91.5979 calculate D2E/DX2 analytically ! ! D118 D(32,30,36,38) 85.4991 calculate D2E/DX2 analytically ! ! D119 D(30,32,35,85) 153.8993 calculate D2E/DX2 analytically ! ! D120 D(33,32,35,85) 32.9087 calculate D2E/DX2 analytically ! ! D121 D(34,32,35,85) -85.236 calculate D2E/DX2 analytically ! ! D122 D(32,35,85,82) -45.3513 calculate D2E/DX2 analytically ! ! D123 D(32,35,85,86) -173.0445 calculate D2E/DX2 analytically ! ! D124 D(32,35,85,128) 73.6649 calculate D2E/DX2 analytically ! ! D125 D(30,36,38,39) 14.5055 calculate D2E/DX2 analytically ! ! D126 D(30,36,38,40) 177.523 calculate D2E/DX2 analytically ! ! D127 D(37,36,38,39) -168.4888 calculate D2E/DX2 analytically ! ! D128 D(37,36,38,40) -5.4713 calculate D2E/DX2 analytically ! ! D129 D(36,38,40,41) 34.7008 calculate D2E/DX2 analytically ! ! D130 D(36,38,40,42) 155.5683 calculate D2E/DX2 analytically ! ! D131 D(36,38,40,53) -81.4438 calculate D2E/DX2 analytically ! ! D132 D(39,38,40,41) -161.7303 calculate D2E/DX2 analytically ! ! D133 D(39,38,40,42) -40.8628 calculate D2E/DX2 analytically ! ! D134 D(39,38,40,53) 82.1251 calculate D2E/DX2 analytically ! ! D135 D(38,40,42,43) 64.5169 calculate D2E/DX2 analytically ! ! D136 D(38,40,42,44) 178.5503 calculate D2E/DX2 analytically ! ! D137 D(38,40,42,45) -57.8922 calculate D2E/DX2 analytically ! ! D138 D(41,40,42,43) -176.8143 calculate D2E/DX2 analytically ! ! D139 D(41,40,42,44) -62.7809 calculate D2E/DX2 analytically ! ! D140 D(41,40,42,45) 60.7766 calculate D2E/DX2 analytically ! ! D141 D(53,40,42,43) -55.9806 calculate D2E/DX2 analytically ! ! D142 D(53,40,42,44) 58.0528 calculate D2E/DX2 analytically ! ! D143 D(53,40,42,45) -178.3897 calculate D2E/DX2 analytically ! ! D144 D(38,40,53,54) -97.0582 calculate D2E/DX2 analytically ! ! D145 D(38,40,53,154) 81.7536 calculate D2E/DX2 analytically ! ! D146 D(41,40,53,54) 148.2081 calculate D2E/DX2 analytically ! ! D147 D(41,40,53,154) -32.9802 calculate D2E/DX2 analytically ! ! D148 D(42,40,53,54) 26.4101 calculate D2E/DX2 analytically ! ! D149 D(42,40,53,154) -154.7781 calculate D2E/DX2 analytically ! ! D150 D(40,42,45,46) -87.3121 calculate D2E/DX2 analytically ! ! D151 D(40,42,45,51) 93.6774 calculate D2E/DX2 analytically ! ! D152 D(43,42,45,46) 150.2711 calculate D2E/DX2 analytically ! ! D153 D(43,42,45,51) -28.7393 calculate D2E/DX2 analytically ! ! D154 D(44,42,45,46) 34.6186 calculate D2E/DX2 analytically ! ! D155 D(44,42,45,51) -144.3919 calculate D2E/DX2 analytically ! ! D156 D(42,45,46,47) -0.1219 calculate D2E/DX2 analytically ! ! D157 D(42,45,46,48) -178.923 calculate D2E/DX2 analytically ! ! D158 D(51,45,46,47) 179.1137 calculate D2E/DX2 analytically ! ! D159 D(51,45,46,48) 0.3126 calculate D2E/DX2 analytically ! ! D160 D(42,45,51,50) 178.9359 calculate D2E/DX2 analytically ! ! D161 D(42,45,51,52) -1.9223 calculate D2E/DX2 analytically ! ! D162 D(46,45,51,50) -0.2143 calculate D2E/DX2 analytically ! ! D163 D(46,45,51,52) 178.9275 calculate D2E/DX2 analytically ! ! D164 D(45,46,48,49) 179.4459 calculate D2E/DX2 analytically ! ! D165 D(45,46,48,50) -0.3106 calculate D2E/DX2 analytically ! ! D166 D(47,46,48,49) 0.6254 calculate D2E/DX2 analytically ! ! D167 D(47,46,48,50) -179.1312 calculate D2E/DX2 analytically ! ! D168 D(46,48,50,51) 0.1708 calculate D2E/DX2 analytically ! ! D169 D(46,48,50,55) -178.9788 calculate D2E/DX2 analytically ! ! D170 D(49,48,50,51) -179.5824 calculate D2E/DX2 analytically ! ! D171 D(49,48,50,55) 1.2681 calculate D2E/DX2 analytically ! ! D172 D(48,50,51,45) 0.0337 calculate D2E/DX2 analytically ! ! D173 D(48,50,51,52) -179.1778 calculate D2E/DX2 analytically ! ! D174 D(55,50,51,45) 179.1409 calculate D2E/DX2 analytically ! ! D175 D(55,50,51,52) -0.0705 calculate D2E/DX2 analytically ! ! D176 D(48,50,55,60) -44.6947 calculate D2E/DX2 analytically ! ! D177 D(48,50,55,71) -135.1281 calculate D2E/DX2 analytically ! ! D178 D(48,50,55,79) 135.4124 calculate D2E/DX2 analytically ! ! D179 D(48,50,55,87) 44.7397 calculate D2E/DX2 analytically ! ! D180 D(51,50,55,60) 136.3491 calculate D2E/DX2 analytically ! ! D181 D(51,50,55,71) 45.9158 calculate D2E/DX2 analytically ! ! D182 D(51,50,55,79) -43.5437 calculate D2E/DX2 analytically ! ! D183 D(51,50,55,87) -134.2164 calculate D2E/DX2 analytically ! ! D184 D(40,53,154,155) -18.4873 calculate D2E/DX2 analytically ! ! D185 D(40,53,154,156) -161.9201 calculate D2E/DX2 analytically ! ! D186 D(54,53,154,155) 160.3261 calculate D2E/DX2 analytically ! ! D187 D(54,53,154,156) 16.8933 calculate D2E/DX2 analytically ! ! D188 D(11,55,60,61) -80.9513 calculate D2E/DX2 analytically ! ! D189 D(11,55,60,64) 89.3383 calculate D2E/DX2 analytically ! ! D190 D(50,55,60,61) 95.4292 calculate D2E/DX2 analytically ! ! D191 D(50,55,60,64) -94.2812 calculate D2E/DX2 analytically ! ! D192 D(71,55,60,61) -174.6491 calculate D2E/DX2 analytically ! ! D193 D(71,55,60,64) -4.3594 calculate D2E/DX2 analytically ! ! D194 D(87,55,60,61) 6.1332 calculate D2E/DX2 analytically ! ! D195 D(87,55,60,64) 176.4228 calculate D2E/DX2 analytically ! ! D196 D(61,60,79,80) -176.0622 calculate D2E/DX2 analytically ! ! D197 D(61,60,79,83) 7.5727 calculate D2E/DX2 analytically ! ! D198 D(64,60,79,80) -6.3772 calculate D2E/DX2 analytically ! ! D199 D(64,60,79,83) 177.2578 calculate D2E/DX2 analytically ! ! D200 D(11,55,71,72) -91.861 calculate D2E/DX2 analytically ! ! D201 D(11,55,71,75) 90.4343 calculate D2E/DX2 analytically ! ! D202 D(50,55,71,72) 90.1336 calculate D2E/DX2 analytically ! ! D203 D(50,55,71,75) -87.5711 calculate D2E/DX2 analytically ! ! D204 D(60,55,71,72) -0.8047 calculate D2E/DX2 analytically ! ! D205 D(60,55,71,75) -178.5094 calculate D2E/DX2 analytically ! ! D206 D(79,55,71,72) 179.998 calculate D2E/DX2 analytically ! ! D207 D(79,55,71,75) 2.2933 calculate D2E/DX2 analytically ! ! D208 D(72,71,87,88) 176.6249 calculate D2E/DX2 analytically ! ! D209 D(72,71,87,91) 1.9563 calculate D2E/DX2 analytically ! ! D210 D(75,71,87,88) -0.498 calculate D2E/DX2 analytically ! ! D211 D(75,71,87,91) -175.1666 calculate D2E/DX2 analytically ! ! D212 D(11,55,79,80) -95.7244 calculate D2E/DX2 analytically ! ! D213 D(11,55,79,83) 88.5084 calculate D2E/DX2 analytically ! ! D214 D(50,55,79,80) 87.9 calculate D2E/DX2 analytically ! ! D215 D(50,55,79,83) -87.8671 calculate D2E/DX2 analytically ! ! D216 D(71,55,79,80) -2.016 calculate D2E/DX2 analytically ! ! D217 D(71,55,79,83) -177.7831 calculate D2E/DX2 analytically ! ! D218 D(87,55,79,80) 177.2036 calculate D2E/DX2 analytically ! ! D219 D(87,55,79,83) 1.4364 calculate D2E/DX2 analytically ! ! D220 D(11,55,87,88) -90.9361 calculate D2E/DX2 analytically ! ! D221 D(11,55,87,91) 93.8034 calculate D2E/DX2 analytically ! ! D222 D(50,55,87,88) 87.0625 calculate D2E/DX2 analytically ! ! D223 D(50,55,87,91) -88.198 calculate D2E/DX2 analytically ! ! D224 D(60,55,87,88) 178.0083 calculate D2E/DX2 analytically ! ! D225 D(60,55,87,91) 2.7478 calculate D2E/DX2 analytically ! ! D226 D(79,55,87,88) -2.7929 calculate D2E/DX2 analytically ! ! D227 D(79,55,87,91) -178.0534 calculate D2E/DX2 analytically ! ! D228 D(91,56,61,60) 7.7912 calculate D2E/DX2 analytically ! ! D229 D(91,56,61,62) -172.8071 calculate D2E/DX2 analytically ! ! D230 D(127,56,61,60) -172.565 calculate D2E/DX2 analytically ! ! D231 D(127,56,61,62) 6.8367 calculate D2E/DX2 analytically ! ! D232 D(61,56,91,87) 2.0924 calculate D2E/DX2 analytically ! ! D233 D(61,56,91,90) -179.8908 calculate D2E/DX2 analytically ! ! D234 D(127,56,91,87) -177.5545 calculate D2E/DX2 analytically ! ! D235 D(127,56,91,90) 0.4623 calculate D2E/DX2 analytically ! ! D236 D(72,57,64,60) -4.726 calculate D2E/DX2 analytically ! ! D237 D(72,57,64,63) 172.1921 calculate D2E/DX2 analytically ! ! D238 D(126,57,64,60) 177.7402 calculate D2E/DX2 analytically ! ! D239 D(126,57,64,63) -5.3417 calculate D2E/DX2 analytically ! ! D240 D(64,57,72,71) -1.0977 calculate D2E/DX2 analytically ! ! D241 D(64,57,72,73) -179.3404 calculate D2E/DX2 analytically ! ! D242 D(126,57,72,71) 176.4307 calculate D2E/DX2 analytically ! ! D243 D(126,57,72,73) -1.8121 calculate D2E/DX2 analytically ! ! D244 D(80,58,75,71) 0.9386 calculate D2E/DX2 analytically ! ! D245 D(80,58,75,74) -179.6978 calculate D2E/DX2 analytically ! ! D246 D(125,58,75,71) -179.4189 calculate D2E/DX2 analytically ! ! D247 D(125,58,75,74) -0.0553 calculate D2E/DX2 analytically ! ! D248 D(75,58,80,79) -0.6655 calculate D2E/DX2 analytically ! ! D249 D(75,58,80,81) 177.4726 calculate D2E/DX2 analytically ! ! D250 D(125,58,80,79) 179.6872 calculate D2E/DX2 analytically ! ! D251 D(125,58,80,81) -2.1747 calculate D2E/DX2 analytically ! ! D252 D(88,59,83,79) 0.6241 calculate D2E/DX2 analytically ! ! D253 D(88,59,83,82) -177.0429 calculate D2E/DX2 analytically ! ! D254 D(124,59,83,79) 179.6117 calculate D2E/DX2 analytically ! ! D255 D(124,59,83,82) 1.9447 calculate D2E/DX2 analytically ! ! D256 D(83,59,88,87) -2.1772 calculate D2E/DX2 analytically ! ! D257 D(83,59,88,89) 176.8585 calculate D2E/DX2 analytically ! ! D258 D(124,59,88,87) 178.8198 calculate D2E/DX2 analytically ! ! D259 D(124,59,88,89) -2.1445 calculate D2E/DX2 analytically ! ! D260 D(55,60,61,56) -11.9253 calculate D2E/DX2 analytically ! ! D261 D(55,60,61,62) 168.6064 calculate D2E/DX2 analytically ! ! D262 D(64,60,61,56) 176.1144 calculate D2E/DX2 analytically ! ! D263 D(64,60,61,62) -3.354 calculate D2E/DX2 analytically ! ! D264 D(55,60,64,57) 7.5487 calculate D2E/DX2 analytically ! ! D265 D(55,60,64,63) -169.7349 calculate D2E/DX2 analytically ! ! D266 D(61,60,64,57) 179.529 calculate D2E/DX2 analytically ! ! D267 D(61,60,64,63) 2.2454 calculate D2E/DX2 analytically ! ! D268 D(56,61,62,63) -176.2129 calculate D2E/DX2 analytically ! ! D269 D(56,61,62,66) 10.0233 calculate D2E/DX2 analytically ! ! D270 D(60,61,62,63) 3.2599 calculate D2E/DX2 analytically ! ! D271 D(60,61,62,66) -170.5039 calculate D2E/DX2 analytically ! ! D272 D(61,62,63,64) -1.7088 calculate D2E/DX2 analytically ! ! D273 D(61,62,63,65) -179.0163 calculate D2E/DX2 analytically ! ! D274 D(66,62,63,64) 171.7335 calculate D2E/DX2 analytically ! ! D275 D(66,62,63,65) -5.5739 calculate D2E/DX2 analytically ! ! D276 D(61,62,66,67) 74.8045 calculate D2E/DX2 analytically ! ! D277 D(61,62,66,122) -164.6126 calculate D2E/DX2 analytically ! ! D278 D(61,62,66,123) -45.1175 calculate D2E/DX2 analytically ! ! D279 D(63,62,66,67) -97.4937 calculate D2E/DX2 analytically ! ! D280 D(63,62,66,122) 23.0892 calculate D2E/DX2 analytically ! ! D281 D(63,62,66,123) 142.5844 calculate D2E/DX2 analytically ! ! D282 D(62,63,64,57) -177.5446 calculate D2E/DX2 analytically ! ! D283 D(62,63,64,60) -0.2659 calculate D2E/DX2 analytically ! ! D284 D(65,63,64,57) -0.2024 calculate D2E/DX2 analytically ! ! D285 D(65,63,64,60) 177.0763 calculate D2E/DX2 analytically ! ! D286 D(62,63,65,107) 34.1927 calculate D2E/DX2 analytically ! ! D287 D(62,63,65,108) 153.3434 calculate D2E/DX2 analytically ! ! D288 D(62,63,65,109) -86.5384 calculate D2E/DX2 analytically ! ! D289 D(64,63,65,107) -142.6048 calculate D2E/DX2 analytically ! ! D290 D(64,63,65,108) -23.4541 calculate D2E/DX2 analytically ! ! D291 D(64,63,65,109) 96.6642 calculate D2E/DX2 analytically ! ! D292 D(62,66,67,68) 73.1358 calculate D2E/DX2 analytically ! ! D293 D(62,66,67,118) -165.2764 calculate D2E/DX2 analytically ! ! D294 D(62,66,67,119) -51.9134 calculate D2E/DX2 analytically ! ! D295 D(122,66,67,68) -48.1976 calculate D2E/DX2 analytically ! ! D296 D(122,66,67,118) 73.3902 calculate D2E/DX2 analytically ! ! D297 D(122,66,67,119) -173.2468 calculate D2E/DX2 analytically ! ! D298 D(123,66,67,68) -165.0813 calculate D2E/DX2 analytically ! ! D299 D(123,66,67,118) -43.4935 calculate D2E/DX2 analytically ! ! D300 D(123,66,67,119) 69.8695 calculate D2E/DX2 analytically ! ! D301 D(66,67,68,69) 29.5271 calculate D2E/DX2 analytically ! ! D302 D(66,67,68,70) -153.1183 calculate D2E/DX2 analytically ! ! D303 D(118,67,68,69) -92.1073 calculate D2E/DX2 analytically ! ! D304 D(118,67,68,70) 85.2474 calculate D2E/DX2 analytically ! ! D305 D(119,67,68,69) 154.7157 calculate D2E/DX2 analytically ! ! D306 D(119,67,68,70) -27.9296 calculate D2E/DX2 analytically ! ! D307 D(55,71,72,57) 3.3745 calculate D2E/DX2 analytically ! ! D308 D(55,71,72,73) -178.185 calculate D2E/DX2 analytically ! ! D309 D(75,71,72,57) -178.5183 calculate D2E/DX2 analytically ! ! D310 D(75,71,72,73) -0.0777 calculate D2E/DX2 analytically ! ! D311 D(55,71,75,58) -2.1776 calculate D2E/DX2 analytically ! ! D312 D(55,71,75,74) 178.3745 calculate D2E/DX2 analytically ! ! D313 D(72,71,75,58) 179.7607 calculate D2E/DX2 analytically ! ! D314 D(72,71,75,74) 0.3128 calculate D2E/DX2 analytically ! ! D315 D(57,72,73,74) 178.2688 calculate D2E/DX2 analytically ! ! D316 D(57,72,73,76) -1.7361 calculate D2E/DX2 analytically ! ! D317 D(71,72,73,74) -0.1948 calculate D2E/DX2 analytically ! ! D318 D(71,72,73,76) 179.8002 calculate D2E/DX2 analytically ! ! D319 D(72,73,74,75) 0.3665 calculate D2E/DX2 analytically ! ! D320 D(72,73,74,77) -179.1375 calculate D2E/DX2 analytically ! ! D321 D(76,73,74,75) -179.6282 calculate D2E/DX2 analytically ! ! D322 D(76,73,74,77) 0.8678 calculate D2E/DX2 analytically ! ! D323 D(72,73,76,104) -35.6513 calculate D2E/DX2 analytically ! ! D324 D(72,73,76,105) 83.7009 calculate D2E/DX2 analytically ! ! D325 D(72,73,76,106) -155.3816 calculate D2E/DX2 analytically ! ! D326 D(74,73,76,104) 144.3426 calculate D2E/DX2 analytically ! ! D327 D(74,73,76,105) -96.3052 calculate D2E/DX2 analytically ! ! D328 D(74,73,76,106) 24.6123 calculate D2E/DX2 analytically ! ! D329 D(73,74,75,58) -179.8765 calculate D2E/DX2 analytically ! ! D330 D(73,74,75,71) -0.4373 calculate D2E/DX2 analytically ! ! D331 D(77,74,75,58) -0.3469 calculate D2E/DX2 analytically ! ! D332 D(77,74,75,71) 179.0924 calculate D2E/DX2 analytically ! ! D333 D(73,74,77,25) -64.8803 calculate D2E/DX2 analytically ! ! D334 D(73,74,77,78) 56.9497 calculate D2E/DX2 analytically ! ! D335 D(73,74,77,129) 178.6293 calculate D2E/DX2 analytically ! ! D336 D(75,74,77,25) 115.7 calculate D2E/DX2 analytically ! ! D337 D(75,74,77,78) -122.47 calculate D2E/DX2 analytically ! ! D338 D(75,74,77,129) -0.7903 calculate D2E/DX2 analytically ! ! D339 D(25,77,78,115) 64.5388 calculate D2E/DX2 analytically ! ! D340 D(25,77,78,116) -176.4858 calculate D2E/DX2 analytically ! ! D341 D(25,77,78,117) -56.9328 calculate D2E/DX2 analytically ! ! D342 D(74,77,78,115) -60.8891 calculate D2E/DX2 analytically ! ! D343 D(74,77,78,116) 58.0862 calculate D2E/DX2 analytically ! ! D344 D(74,77,78,117) 177.6392 calculate D2E/DX2 analytically ! ! D345 D(129,77,78,115) 176.3576 calculate D2E/DX2 analytically ! ! D346 D(129,77,78,116) -64.667 calculate D2E/DX2 analytically ! ! D347 D(129,77,78,117) 54.886 calculate D2E/DX2 analytically ! ! D348 D(55,79,80,58) 1.6431 calculate D2E/DX2 analytically ! ! D349 D(55,79,80,81) -176.7083 calculate D2E/DX2 analytically ! ! D350 D(83,79,80,58) 178.0974 calculate D2E/DX2 analytically ! ! D351 D(83,79,80,81) -0.2539 calculate D2E/DX2 analytically ! ! D352 D(55,79,83,59) -0.6892 calculate D2E/DX2 analytically ! ! D353 D(55,79,83,82) 177.2749 calculate D2E/DX2 analytically ! ! D354 D(80,79,83,59) -177.1666 calculate D2E/DX2 analytically ! ! D355 D(80,79,83,82) 0.7975 calculate D2E/DX2 analytically ! ! D356 D(58,80,81,82) -178.78 calculate D2E/DX2 analytically ! ! D357 D(58,80,81,84) -0.8102 calculate D2E/DX2 analytically ! ! D358 D(79,80,81,82) -0.4055 calculate D2E/DX2 analytically ! ! D359 D(79,80,81,84) 177.5643 calculate D2E/DX2 analytically ! ! D360 D(80,81,82,83) 0.8479 calculate D2E/DX2 analytically ! ! D361 D(80,81,82,85) 179.5897 calculate D2E/DX2 analytically ! ! D362 D(84,81,82,83) -176.977 calculate D2E/DX2 analytically ! ! D363 D(84,81,82,85) 1.7648 calculate D2E/DX2 analytically ! ! D364 D(80,81,84,101) -47.4227 calculate D2E/DX2 analytically ! ! D365 D(80,81,84,102) 71.9676 calculate D2E/DX2 analytically ! ! D366 D(80,81,84,103) -167.1326 calculate D2E/DX2 analytically ! ! D367 D(82,81,84,101) 130.0515 calculate D2E/DX2 analytically ! ! D368 D(82,81,84,102) -110.5582 calculate D2E/DX2 analytically ! ! D369 D(82,81,84,103) 10.3416 calculate D2E/DX2 analytically ! ! D370 D(81,82,83,59) 176.8881 calculate D2E/DX2 analytically ! ! D371 D(81,82,83,79) -1.0609 calculate D2E/DX2 analytically ! ! D372 D(85,82,83,59) -1.9441 calculate D2E/DX2 analytically ! ! D373 D(85,82,83,79) -179.8931 calculate D2E/DX2 analytically ! ! D374 D(81,82,85,35) -65.5495 calculate D2E/DX2 analytically ! ! D375 D(81,82,85,86) 57.6159 calculate D2E/DX2 analytically ! ! D376 D(81,82,85,128) 178.0166 calculate D2E/DX2 analytically ! ! D377 D(83,82,85,35) 112.9938 calculate D2E/DX2 analytically ! ! D378 D(83,82,85,86) -123.8408 calculate D2E/DX2 analytically ! ! D379 D(83,82,85,128) -3.44 calculate D2E/DX2 analytically ! ! D380 D(35,85,86,112) 66.448 calculate D2E/DX2 analytically ! ! D381 D(35,85,86,113) -174.117 calculate D2E/DX2 analytically ! ! D382 D(35,85,86,114) -54.8708 calculate D2E/DX2 analytically ! ! D383 D(82,85,86,112) -60.7538 calculate D2E/DX2 analytically ! ! D384 D(82,85,86,113) 58.6812 calculate D2E/DX2 analytically ! ! D385 D(82,85,86,114) 177.9274 calculate D2E/DX2 analytically ! ! D386 D(128,85,86,112) 177.8647 calculate D2E/DX2 analytically ! ! D387 D(128,85,86,113) -62.7004 calculate D2E/DX2 analytically ! ! D388 D(128,85,86,114) 56.5459 calculate D2E/DX2 analytically ! ! D389 D(55,87,88,59) 3.5915 calculate D2E/DX2 analytically ! ! D390 D(55,87,88,89) -175.5553 calculate D2E/DX2 analytically ! ! D391 D(91,87,88,59) 179.6889 calculate D2E/DX2 analytically ! ! D392 D(91,87,88,89) 0.542 calculate D2E/DX2 analytically ! ! D393 D(55,87,91,56) -6.8796 calculate D2E/DX2 analytically ! ! D394 D(55,87,91,90) 174.8774 calculate D2E/DX2 analytically ! ! D395 D(88,87,91,56) 177.0848 calculate D2E/DX2 analytically ! ! D396 D(88,87,91,90) -1.1582 calculate D2E/DX2 analytically ! ! D397 D(59,88,89,90) -178.8547 calculate D2E/DX2 analytically ! ! D398 D(59,88,89,92) 1.4809 calculate D2E/DX2 analytically ! ! D399 D(87,88,89,90) 0.3027 calculate D2E/DX2 analytically ! ! D400 D(87,88,89,92) -179.3617 calculate D2E/DX2 analytically ! ! D401 D(88,89,90,91) -0.9549 calculate D2E/DX2 analytically ! ! D402 D(88,89,90,93) 178.5485 calculate D2E/DX2 analytically ! ! D403 D(92,89,90,91) 178.6908 calculate D2E/DX2 analytically ! ! D404 D(92,89,90,93) -1.8058 calculate D2E/DX2 analytically ! ! D405 D(88,89,92,98) -56.9959 calculate D2E/DX2 analytically ! ! D406 D(88,89,92,99) 62.9849 calculate D2E/DX2 analytically ! ! D407 D(88,89,92,100) -177.3929 calculate D2E/DX2 analytically ! ! D408 D(90,89,92,98) 123.4154 calculate D2E/DX2 analytically ! ! D409 D(90,89,92,99) -116.6038 calculate D2E/DX2 analytically ! ! D410 D(90,89,92,100) 3.0184 calculate D2E/DX2 analytically ! ! D411 D(89,90,91,56) -176.8979 calculate D2E/DX2 analytically ! ! D412 D(89,90,91,87) 1.3604 calculate D2E/DX2 analytically ! ! D413 D(93,90,91,56) 3.5804 calculate D2E/DX2 analytically ! ! D414 D(93,90,91,87) -178.1613 calculate D2E/DX2 analytically ! ! D415 D(89,90,93,94) 108.3175 calculate D2E/DX2 analytically ! ! D416 D(89,90,93,120) -132.9471 calculate D2E/DX2 analytically ! ! D417 D(89,90,93,121) -15.8937 calculate D2E/DX2 analytically ! ! D418 D(91,90,93,94) -72.2719 calculate D2E/DX2 analytically ! ! D419 D(91,90,93,120) 46.4635 calculate D2E/DX2 analytically ! ! D420 D(91,90,93,121) 163.5169 calculate D2E/DX2 analytically ! ! D421 D(90,93,94,95) 104.4188 calculate D2E/DX2 analytically ! ! D422 D(90,93,94,110) -135.4616 calculate D2E/DX2 analytically ! ! D423 D(90,93,94,111) -18.9298 calculate D2E/DX2 analytically ! ! D424 D(120,93,94,95) -16.9515 calculate D2E/DX2 analytically ! ! D425 D(120,93,94,110) 103.168 calculate D2E/DX2 analytically ! ! D426 D(120,93,94,111) -140.3002 calculate D2E/DX2 analytically ! ! D427 D(121,93,94,95) -132.5855 calculate D2E/DX2 analytically ! ! D428 D(121,93,94,110) -12.4659 calculate D2E/DX2 analytically ! ! D429 D(121,93,94,111) 104.0659 calculate D2E/DX2 analytically ! ! D430 D(93,94,95,96) -174.7727 calculate D2E/DX2 analytically ! ! D431 D(93,94,95,97) 5.6263 calculate D2E/DX2 analytically ! ! D432 D(110,94,95,96) 63.4467 calculate D2E/DX2 analytically ! ! D433 D(110,94,95,97) -116.1543 calculate D2E/DX2 analytically ! ! D434 D(111,94,95,96) -49.7879 calculate D2E/DX2 analytically ! ! D435 D(111,94,95,97) 130.6111 calculate D2E/DX2 analytically ! ! D436 D(1,130,132,133) -174.8492 calculate D2E/DX2 analytically ! ! D437 D(1,130,132,134) -55.3968 calculate D2E/DX2 analytically ! ! D438 D(1,130,132,135) 63.6606 calculate D2E/DX2 analytically ! ! D439 D(131,130,132,133) 4.6755 calculate D2E/DX2 analytically ! ! D440 D(131,130,132,134) 124.1278 calculate D2E/DX2 analytically ! ! D441 D(131,130,132,135) -116.8147 calculate D2E/DX2 analytically ! ! D442 D(18,139,141,142) -146.1959 calculate D2E/DX2 analytically ! ! D443 D(18,139,141,143) -24.215 calculate D2E/DX2 analytically ! ! D444 D(18,139,141,144) 96.298 calculate D2E/DX2 analytically ! ! D445 D(140,139,141,142) 33.53 calculate D2E/DX2 analytically ! ! D446 D(140,139,141,143) 155.5109 calculate D2E/DX2 analytically ! ! D447 D(140,139,141,144) -83.9761 calculate D2E/DX2 analytically ! ! D448 D(28,148,150,151) -82.25 calculate D2E/DX2 analytically ! ! D449 D(28,148,150,152) 37.9644 calculate D2E/DX2 analytically ! ! D450 D(28,148,150,153) 158.8865 calculate D2E/DX2 analytically ! ! D451 D(149,148,150,151) 96.3797 calculate D2E/DX2 analytically ! ! D452 D(149,148,150,152) -143.4059 calculate D2E/DX2 analytically ! ! D453 D(149,148,150,153) -22.4838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 2 00:26:53 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C57H71FeN13O11S3 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 15.699807 -1.583131 2.772638 2 1 0 16.332650 -2.137375 2.168010 3 6 0 14.910900 -0.572243 2.088118 4 1 0 14.402992 0.029809 2.843580 5 6 0 15.784409 0.294370 1.149914 6 1 0 16.110064 -0.353416 0.327430 7 1 0 15.147425 1.069054 0.705823 8 6 0 17.081787 0.877148 1.710826 9 1 0 17.569156 0.144786 2.357055 10 1 0 17.757687 1.086993 0.881268 11 16 0 17.029801 2.414070 2.727626 12 6 0 16.160699 3.544137 1.587557 13 1 0 15.112145 3.252609 1.484122 14 1 0 16.220131 4.541936 2.027709 15 1 0 16.649492 3.558429 0.609681 16 6 0 13.806782 -1.175887 1.182534 17 8 0 12.694850 -0.657190 1.076672 18 7 0 21.525467 10.752841 -0.002480 19 1 0 21.310939 10.678108 -0.992499 20 6 0 21.228211 9.541064 0.760616 21 1 0 20.241484 9.612004 1.229570 22 6 0 21.279367 8.319616 -0.181690 23 1 0 22.283531 8.229512 -0.609150 24 1 0 21.074683 7.407138 0.386051 25 16 0 20.100448 8.384063 -1.582410 26 6 0 22.216177 9.291164 1.912508 27 8 0 21.817020 8.714360 2.928070 28 7 0 21.310075 9.358668 6.153172 29 1 0 20.337159 9.321758 5.876152 30 6 0 21.781646 8.318622 7.050760 31 1 0 22.033031 8.752077 8.025319 32 6 0 20.719712 7.216508 7.215806 33 1 0 20.540835 6.719199 6.257770 34 1 0 21.097827 6.475542 7.925071 35 16 0 19.109317 7.898402 7.794173 36 6 0 23.091773 7.673124 6.562073 37 8 0 23.944345 7.293377 7.373393 38 7 0 23.209536 7.500485 5.222727 39 1 0 22.573784 7.979870 4.581368 40 6 0 24.434180 6.947188 4.653325 41 1 0 24.808393 6.213674 5.374043 42 6 0 24.195300 6.278363 3.285183 43 1 0 23.877809 7.041176 2.572385 44 1 0 25.167013 5.916658 2.922622 45 6 0 23.190733 5.169435 3.281889 46 7 0 23.501935 3.844698 3.558271 47 1 0 24.413740 3.477691 3.786196 48 6 0 22.365155 3.105313 3.444438 49 1 0 22.316937 2.037722 3.597085 50 7 0 21.345729 3.877839 3.118773 51 6 0 21.843936 5.159924 3.015383 52 1 0 21.204388 5.993285 2.769547 53 6 0 25.454484 8.103448 4.550908 54 8 0 25.647229 8.746938 3.515627 55 26 0 19.430764 3.233991 2.864023 56 6 0 20.381043 0.018345 3.596287 57 6 0 20.000790 2.629229 -0.447579 58 6 0 18.510448 6.461539 2.120700 59 6 0 18.879481 3.825277 6.168307 60 7 0 20.073491 1.643414 1.787295 61 6 0 20.314061 0.375784 2.248227 62 6 0 20.506190 -0.563259 1.139937 63 6 0 20.448213 0.187801 -0.002280 64 6 0 20.181501 1.561301 0.418789 65 6 0 20.566842 -0.299899 -1.417857 66 6 0 20.586767 -2.059879 1.281373 67 6 0 19.207308 -2.709246 1.545929 68 6 0 18.237783 -2.765130 0.338901 69 8 0 18.700006 -2.840118 -0.817382 70 8 0 16.993856 -2.781274 0.658887 71 7 0 19.285813 4.349362 1.158986 72 6 0 19.595353 3.925306 -0.107219 73 6 0 19.412808 4.992143 -1.065623 74 6 0 18.975667 6.087846 -0.347704 75 6 0 18.909594 5.662418 1.045783 76 6 0 19.666210 4.870630 -2.541719 77 6 0 18.616345 7.452968 -0.842807 78 6 0 17.517471 7.485640 -1.914475 79 7 0 18.758269 4.824321 3.938535 80 6 0 18.446727 6.073923 3.459360 81 6 0 18.075092 6.959601 4.543667 82 6 0 18.159734 6.211918 5.698594 83 6 0 18.604054 4.881988 5.293989 84 6 0 17.728105 8.411062 4.368278 85 6 0 17.897652 6.611671 7.118577 86 6 0 16.488843 7.162354 7.385771 87 7 0 19.601178 2.138272 4.547709 88 6 0 19.357455 2.567622 5.824782 89 6 0 19.688224 1.525776 6.790563 90 6 0 20.145825 0.452938 6.076032 91 6 0 20.064586 0.853238 4.666162 92 6 0 19.526787 1.662303 8.275638 93 6 0 20.646352 -0.868944 6.586287 94 6 0 19.708493 -2.079392 6.345119 95 6 0 20.160621 -3.044708 5.186891 96 8 0 19.348978 -3.961429 4.927677 97 8 0 21.282349 -2.804333 4.650916 98 1 0 20.083709 2.521844 8.675785 99 1 0 18.474057 1.803755 8.558079 100 1 0 19.883877 0.766900 8.792988 101 1 0 18.470611 8.916854 3.736144 102 1 0 16.750220 8.549444 3.884552 103 1 0 17.700844 8.937040 5.326445 104 1 0 20.522121 4.217223 -2.744458 105 1 0 18.805378 4.439531 -3.073396 106 1 0 19.884947 5.843802 -2.990938 107 1 0 20.116120 -1.296319 -1.495179 108 1 0 20.043358 0.359515 -2.120531 109 1 0 21.616405 -0.355216 -1.746043 110 1 0 19.647068 -2.688439 7.257679 111 1 0 18.682584 -1.753284 6.138390 112 1 0 16.283227 8.063951 6.802339 113 1 0 15.751387 6.402216 7.105861 114 1 0 16.353934 7.399963 8.447952 115 1 0 17.809201 6.934246 -2.812493 116 1 0 16.614717 7.014228 -1.511217 117 1 0 17.273480 8.515373 -2.202755 118 1 0 19.374352 -3.736393 1.896221 119 1 0 18.717156 -2.211351 2.387613 120 1 0 21.586943 -1.131792 6.084296 121 1 0 20.862453 -0.760363 7.657659 122 1 0 20.999620 -2.493182 0.364470 123 1 0 21.239891 -2.331607 2.119540 124 1 0 18.722404 3.997130 7.227879 125 1 0 18.225195 7.486526 1.906558 126 1 0 20.154140 2.427437 -1.502243 127 1 0 20.700530 -0.995548 3.839474 128 1 0 18.033070 5.742224 7.764002 129 1 0 18.285502 8.073733 -0.007021 130 6 0 15.286077 -2.111045 3.965989 131 8 0 14.382380 -1.619110 4.645635 132 6 0 16.028340 -3.372130 4.387545 133 1 0 15.561339 -3.757834 5.297135 134 1 0 15.961362 -4.128436 3.595567 135 1 0 17.100127 -3.221529 4.574411 136 7 0 14.187666 -2.275873 0.474727 137 1 0 15.172311 -2.571127 0.400923 138 1 0 13.535742 -2.591336 -0.230038 139 6 0 21.356735 11.994372 0.565120 140 8 0 21.234068 12.158923 1.771436 141 6 0 21.339768 13.157104 -0.418466 142 1 0 21.794130 14.028927 0.057565 143 1 0 21.864923 12.932621 -1.352507 144 1 0 20.300063 13.409214 -0.659799 145 7 0 23.502112 9.624439 1.683226 146 1 0 24.233278 9.393752 2.360942 147 1 0 23.738523 10.153678 0.857003 148 6 0 22.024490 10.512082 5.977551 149 8 0 23.160976 10.639107 6.429362 150 6 0 21.329362 11.591897 5.167738 151 1 0 21.444636 11.406411 4.094658 152 1 0 20.256016 11.640103 5.383913 153 1 0 21.790526 12.553604 5.402383 154 7 0 26.101713 8.361234 5.717854 155 1 0 25.666672 8.000767 6.568528 156 1 0 26.553275 9.266127 5.778662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0336113 0.0149335 0.0133658 Leave Link 202 at Wed Apr 2 00:26:53 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from chk: "complex3.chk" (5D, 7F) Pseudo-potential data read from chk file. 1373 basis functions, 2783 primitive gaussians, 1463 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18758.5809598480 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 156 NActive= 156 NUniq= 156 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 20724. Leave Link 301 at Wed Apr 2 00:26:53 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75154 LenP2D= 218474. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1373 RedAO= T EigKep= 2.35D-04 NBF= 1373 NBsUse= 1373 1.00D-06 EigRej= -1.00D+00 NBFU= 1373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1311 1317 1319 1326 MxSgAt= 156 MxSgA2= 156. Leave Link 302 at Wed Apr 2 00:26:57 2025, MaxMem= 4026531840 cpu: 60.7 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 2 00:26:57 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Apr 2 00:26:59 2025, MaxMem= 4026531840 cpu: 37.9 elap: 2.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022211821 LenY= 4020069989 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -5072.88561490412 DIIS: error= 9.96D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5072.88561490412 IErMin= 1 ErrMin= 9.96D-09 ErrMax= 9.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 2.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.67D-09 MaxDP=3.13D-07 OVMax= 6.84D-07 SCF Done: E(RB3LYP) = -5072.88561490 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0158 KE= 4.994056496816D+03 PE=-4.950054926097D+04 EE= 2.067502618940D+04 Leave Link 502 at Wed Apr 2 00:27:29 2025, MaxMem= 4026531840 cpu: 546.9 elap: 30.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Apr 2 00:27:29 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1373 NBasis= 1373 NAE= 329 NBE= 329 NFC= 0 NFV= 0 NROrb= 1373 NOA= 329 NOB= 329 NVA= 1044 NVB= 1044 **** Warning!!: The smallest alpha delta epsilon is 0.65961019D-01 Leave Link 801 at Wed Apr 2 00:27:30 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l1101.exe) Using compressed storage, NAtomX= 156. Will process 157 centers per pass. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75154 LenP2D= 218474. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 2 by ecpmxn. Leave Link 1101 at Wed Apr 2 00:27:38 2025, MaxMem= 4026531840 cpu: 113.3 elap: 8.3 (Enter /soft/g16.a03/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Apr 2 00:27:38 2025, MaxMem= 4026531840 cpu: 2.3 elap: 0.2 (Enter /soft/g16.a03/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 156. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 4026519848. G2DrvN: will do 53 centers at a time, making 3 passes. G2DrvN: IPasSy=1 do centers 0 through 52. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 G2DrvN: IPasSy=1 do centers 53 through 105. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. G2DrvN: IPasSy=1 do centers 106 through 156. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Wed Apr 2 01:03:02 2025, MaxMem= 4026531840 cpu: 38230.4 elap: 2124.4 (Enter /soft/g16.a03/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 49296 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 471 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 471 vectors produced by pass 0 Test12= 3.43D-13 1.00D-09 XBig12= 2.23D+03 2.18D+01. AX will form 72 AO Fock derivatives at one time. 471 vectors produced by pass 1 Test12= 3.43D-13 1.00D-09 XBig12= 7.79D+02 4.99D+00. 471 vectors produced by pass 2 Test12= 3.43D-13 1.00D-09 XBig12= 6.97D+00 1.88D-01. 468 vectors produced by pass 3 Test12= 3.43D-13 1.00D-09 XBig12= 2.83D-02 1.04D-02. 468 vectors produced by pass 4 Test12= 3.43D-13 1.00D-09 XBig12= 5.02D-05 4.23D-04. 379 vectors produced by pass 5 Test12= 3.43D-13 1.00D-09 XBig12= 5.75D-08 1.25D-05. 33 vectors produced by pass 6 Test12= 3.43D-13 1.00D-09 XBig12= 5.34D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 3.43D-13 1.00D-09 XBig12= 4.92D-14 1.30D-08. 2 vectors produced by pass 8 Test12= 3.43D-13 1.00D-09 XBig12= 4.00D-15 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 2766 with 471 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 896.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Apr 2 02:55:01 2025, MaxMem= 4026531840 cpu: 120883.8 elap: 6718.6 (Enter /soft/g16.a03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.75081 -88.73649 -88.70788 -19.03464 -19.02518 Alpha occ. eigenvalues -- -19.02250 -19.00923 -18.99954 -18.92398 -18.90657 Alpha occ. eigenvalues -- -18.87790 -18.86913 -18.85562 -18.84811 -14.27394 Alpha occ. eigenvalues -- -14.27113 -14.25056 -14.24636 -14.24487 -14.24156 Alpha occ. eigenvalues -- -14.21019 -14.17318 -14.17279 -14.16284 -14.15982 Alpha occ. eigenvalues -- -14.15173 -14.13654 -10.20807 -10.19620 -10.19303 Alpha occ. eigenvalues -- -10.17887 -10.17358 -10.14045 -10.12907 -10.12408 Alpha occ. eigenvalues -- -10.11643 -10.11389 -10.11363 -10.11181 -10.10220 Alpha occ. eigenvalues -- -10.09932 -10.09827 -10.09569 -10.09259 -10.08026 Alpha occ. eigenvalues -- -10.07353 -10.07014 -10.06751 -10.06632 -10.06483 Alpha occ. eigenvalues -- -10.06241 -10.06169 -10.05868 -10.05841 -10.05530 Alpha occ. eigenvalues -- -10.05282 -10.05117 -10.04989 -10.04939 -10.04822 Alpha occ. eigenvalues -- -10.04808 -10.04697 -10.04580 -10.04533 -10.04255 Alpha occ. eigenvalues -- -10.04144 -10.03770 -10.03387 -10.03283 -10.03151 Alpha occ. eigenvalues -- -10.03104 -10.02924 -10.02025 -10.01760 -10.01178 Alpha occ. eigenvalues -- -10.01152 -10.00677 -10.00635 -10.00123 -9.99420 Alpha occ. eigenvalues -- -9.98152 -9.97232 -9.97085 -9.96201 -7.82607 Alpha occ. eigenvalues -- -7.81186 -7.78076 -5.79035 -5.78677 -5.78024 Alpha occ. eigenvalues -- -5.77615 -5.77264 -5.76592 -5.74492 -5.74133 Alpha occ. eigenvalues -- -5.73561 -3.37949 -2.00915 -2.00345 -2.00251 Alpha occ. eigenvalues -- -0.95635 -0.94239 -0.93840 -0.92904 -0.91845 Alpha occ. eigenvalues -- -0.89901 -0.84631 -0.84128 -0.82436 -0.82351 Alpha occ. eigenvalues -- -0.81275 -0.80686 -0.80608 -0.80391 -0.80129 Alpha occ. eigenvalues -- -0.79714 -0.78741 -0.78414 -0.77733 -0.75823 Alpha occ. eigenvalues -- -0.72713 -0.71819 -0.71423 -0.70474 -0.69962 Alpha occ. eigenvalues -- -0.69950 -0.69029 -0.68921 -0.67171 -0.66204 Alpha occ. eigenvalues -- -0.65717 -0.64684 -0.64503 -0.63798 -0.63313 Alpha occ. eigenvalues -- -0.62738 -0.62528 -0.62360 -0.62113 -0.61912 Alpha occ. eigenvalues -- -0.60581 -0.59413 -0.58587 -0.58480 -0.57800 Alpha occ. eigenvalues -- -0.57114 -0.56789 -0.56087 -0.55790 -0.54521 Alpha occ. eigenvalues -- -0.53424 -0.53178 -0.52866 -0.51829 -0.51513 Alpha occ. eigenvalues -- -0.51356 -0.51225 -0.50272 -0.49463 -0.49368 Alpha occ. eigenvalues -- -0.48773 -0.48477 -0.47865 -0.47625 -0.47421 Alpha occ. eigenvalues -- -0.47197 -0.46996 -0.46748 -0.44822 -0.44456 Alpha occ. eigenvalues -- -0.43930 -0.43720 -0.42906 -0.42517 -0.42199 Alpha occ. eigenvalues -- -0.40999 -0.40904 -0.40371 -0.40017 -0.39738 Alpha occ. eigenvalues -- -0.39503 -0.39339 -0.39038 -0.38601 -0.38162 Alpha occ. eigenvalues -- -0.38047 -0.37724 -0.36943 -0.36702 -0.36447 Alpha occ. eigenvalues -- -0.36216 -0.35614 -0.35278 -0.35026 -0.34725 Alpha occ. eigenvalues -- -0.34543 -0.34433 -0.33872 -0.33481 -0.33358 Alpha occ. eigenvalues -- -0.33074 -0.32883 -0.32492 -0.32333 -0.31962 Alpha occ. eigenvalues -- -0.31530 -0.31455 -0.31322 -0.31234 -0.31106 Alpha occ. eigenvalues -- -0.30946 -0.30755 -0.30315 -0.30156 -0.30076 Alpha occ. eigenvalues -- -0.29992 -0.29763 -0.29591 -0.29498 -0.29338 Alpha occ. eigenvalues -- -0.29210 -0.28963 -0.28889 -0.28849 -0.28508 Alpha occ. eigenvalues -- -0.28322 -0.28297 -0.28238 -0.28113 -0.27936 Alpha occ. eigenvalues -- -0.27857 -0.27712 -0.27594 -0.27361 -0.27339 Alpha occ. eigenvalues -- -0.27065 -0.26799 -0.26785 -0.26651 -0.26563 Alpha occ. eigenvalues -- -0.26197 -0.26014 -0.25675 -0.25273 -0.25099 Alpha occ. eigenvalues -- -0.24927 -0.24437 -0.24134 -0.24045 -0.23897 Alpha occ. eigenvalues -- -0.23824 -0.23739 -0.23688 -0.23399 -0.23373 Alpha occ. eigenvalues -- -0.23211 -0.23116 -0.22904 -0.22836 -0.22529 Alpha occ. eigenvalues -- -0.22247 -0.22057 -0.21844 -0.21677 -0.21506 Alpha occ. eigenvalues -- -0.21136 -0.21019 -0.20688 -0.20405 -0.19961 Alpha occ. eigenvalues -- -0.19796 -0.19502 -0.19449 -0.19310 -0.19208 Alpha occ. eigenvalues -- -0.19183 -0.18924 -0.18307 -0.18115 -0.17742 Alpha occ. eigenvalues -- -0.17565 -0.17486 -0.17367 -0.17295 -0.17128 Alpha occ. eigenvalues -- -0.16914 -0.16744 -0.16707 -0.16470 -0.16245 Alpha occ. eigenvalues -- -0.16173 -0.15826 -0.15626 -0.15240 -0.14820 Alpha occ. eigenvalues -- -0.14665 -0.14410 -0.14342 -0.13888 -0.13756 Alpha occ. eigenvalues -- -0.13629 -0.13171 -0.12826 -0.12647 -0.12335 Alpha occ. eigenvalues -- -0.11690 -0.11399 -0.11096 -0.10632 -0.10111 Alpha occ. eigenvalues -- -0.09434 -0.08575 -0.08149 -0.07929 -0.07211 Alpha occ. eigenvalues -- -0.06354 -0.04978 -0.04706 -0.03732 -0.03602 Alpha occ. eigenvalues -- -0.03438 -0.03393 -0.03025 -0.02764 -0.02544 Alpha occ. eigenvalues -- -0.01450 -0.01270 -0.00425 0.00742 Alpha virt. eigenvalues -- 0.07339 0.08022 0.09797 0.10576 0.10778 Alpha virt. eigenvalues -- 0.11946 0.12228 0.12633 0.13305 0.13577 Alpha virt. eigenvalues -- 0.14361 0.15130 0.16163 0.16746 0.16944 Alpha virt. eigenvalues -- 0.17295 0.17521 0.18191 0.18458 0.19231 Alpha virt. eigenvalues -- 0.19411 0.19462 0.19532 0.20015 0.20126 Alpha virt. eigenvalues -- 0.20394 0.21047 0.21128 0.21641 0.21771 Alpha virt. eigenvalues -- 0.21986 0.22364 0.22605 0.22632 0.22694 Alpha virt. eigenvalues -- 0.22959 0.23018 0.23365 0.23582 0.23687 Alpha virt. eigenvalues -- 0.24279 0.24558 0.24658 0.24788 0.25004 Alpha virt. eigenvalues -- 0.25368 0.25563 0.25717 0.26010 0.26046 Alpha virt. eigenvalues -- 0.26246 0.26485 0.26563 0.26803 0.26833 Alpha virt. eigenvalues -- 0.27008 0.27126 0.27370 0.27567 0.27767 Alpha virt. eigenvalues -- 0.27958 0.28100 0.28168 0.28455 0.28753 Alpha virt. eigenvalues -- 0.28988 0.29056 0.29250 0.29431 0.29671 Alpha virt. eigenvalues -- 0.29754 0.29877 0.29987 0.30074 0.30248 Alpha virt. eigenvalues -- 0.30549 0.30815 0.30918 0.31153 0.31286 Alpha virt. eigenvalues -- 0.31639 0.31744 0.32045 0.32281 0.32366 Alpha virt. eigenvalues -- 0.32537 0.32840 0.33025 0.33277 0.33432 Alpha virt. eigenvalues -- 0.33778 0.33804 0.33962 0.34028 0.34179 Alpha virt. eigenvalues -- 0.34475 0.34552 0.34735 0.34860 0.35110 Alpha virt. eigenvalues -- 0.35238 0.35460 0.35611 0.35838 0.36112 Alpha virt. eigenvalues -- 0.36292 0.36438 0.36961 0.37083 0.37132 Alpha virt. eigenvalues -- 0.37375 0.37573 0.37622 0.37902 0.38285 Alpha virt. eigenvalues -- 0.38400 0.38537 0.38741 0.38801 0.39095 Alpha virt. eigenvalues -- 0.39458 0.39883 0.40134 0.40445 0.40641 Alpha virt. eigenvalues -- 0.40991 0.41088 0.41107 0.41509 0.41759 Alpha virt. eigenvalues -- 0.42085 0.42317 0.42550 0.43197 0.43462 Alpha virt. eigenvalues -- 0.43588 0.43733 0.43936 0.44242 0.44530 Alpha virt. eigenvalues -- 0.45046 0.45114 0.45299 0.45574 0.45971 Alpha virt. eigenvalues -- 0.46292 0.46378 0.46509 0.46999 0.47152 Alpha virt. eigenvalues -- 0.47253 0.47532 0.47695 0.47814 0.48117 Alpha virt. eigenvalues -- 0.48467 0.48753 0.48878 0.49055 0.49305 Alpha virt. eigenvalues -- 0.49592 0.49633 0.50222 0.50434 0.50645 Alpha virt. eigenvalues -- 0.50928 0.51536 0.51819 0.52142 0.52601 Alpha virt. eigenvalues -- 0.52724 0.53109 0.53226 0.53810 0.54156 Alpha virt. eigenvalues -- 0.54375 0.54512 0.54785 0.55452 0.56024 Alpha virt. eigenvalues -- 0.56381 0.56816 0.56942 0.57554 0.57691 Alpha virt. eigenvalues -- 0.57996 0.58128 0.58312 0.58807 0.59055 Alpha virt. eigenvalues -- 0.59518 0.59795 0.60067 0.60228 0.60547 Alpha virt. eigenvalues -- 0.60971 0.61250 0.61474 0.61593 0.61719 Alpha virt. eigenvalues -- 0.62516 0.62581 0.62777 0.63031 0.63151 Alpha virt. eigenvalues -- 0.63401 0.63523 0.63919 0.64388 0.64653 Alpha virt. eigenvalues -- 0.64712 0.64994 0.65277 0.65521 0.65654 Alpha virt. eigenvalues -- 0.65783 0.66115 0.66248 0.66385 0.66623 Alpha virt. eigenvalues -- 0.66854 0.66962 0.67427 0.67633 0.67765 Alpha virt. eigenvalues -- 0.67974 0.68496 0.68714 0.68967 0.69366 Alpha virt. eigenvalues -- 0.69465 0.69586 0.69743 0.70126 0.70209 Alpha virt. eigenvalues -- 0.70710 0.70816 0.71179 0.71298 0.71726 Alpha virt. eigenvalues -- 0.72047 0.72262 0.72400 0.72724 0.73036 Alpha virt. eigenvalues -- 0.73303 0.73462 0.73725 0.73781 0.74006 Alpha virt. eigenvalues -- 0.74083 0.74198 0.74322 0.74472 0.74835 Alpha virt. eigenvalues -- 0.75020 0.75331 0.75500 0.75622 0.76110 Alpha virt. eigenvalues -- 0.76430 0.76563 0.76701 0.76973 0.76996 Alpha virt. eigenvalues -- 0.77522 0.77719 0.77768 0.78001 0.78134 Alpha virt. eigenvalues -- 0.78523 0.78731 0.78822 0.78973 0.79194 Alpha virt. eigenvalues -- 0.79294 0.79840 0.80142 0.80405 0.80834 Alpha virt. eigenvalues -- 0.80902 0.81288 0.81616 0.81633 0.81927 Alpha virt. eigenvalues -- 0.82027 0.82232 0.82350 0.82457 0.82665 Alpha virt. eigenvalues -- 0.82812 0.83059 0.83254 0.83591 0.83683 Alpha virt. eigenvalues -- 0.83845 0.84371 0.84575 0.84824 0.85076 Alpha virt. eigenvalues -- 0.85252 0.85397 0.85702 0.85743 0.86037 Alpha virt. eigenvalues -- 0.86282 0.86564 0.86697 0.86822 0.86990 Alpha virt. eigenvalues -- 0.87017 0.87452 0.87841 0.87935 0.88194 Alpha virt. eigenvalues -- 0.88284 0.88734 0.89055 0.89134 0.89463 Alpha virt. eigenvalues -- 0.89585 0.89724 0.90229 0.90385 0.90659 Alpha virt. eigenvalues -- 0.91031 0.91352 0.91566 0.91831 0.92055 Alpha virt. eigenvalues -- 0.92189 0.92335 0.92783 0.92992 0.93070 Alpha virt. eigenvalues -- 0.93253 0.93301 0.93433 0.93641 0.93878 Alpha virt. eigenvalues -- 0.94006 0.94251 0.94328 0.94554 0.94933 Alpha virt. eigenvalues -- 0.95016 0.95081 0.95137 0.95540 0.95725 Alpha virt. eigenvalues -- 0.95936 0.96053 0.96431 0.96506 0.96534 Alpha virt. eigenvalues -- 0.96765 0.97168 0.97293 0.97501 0.97603 Alpha virt. eigenvalues -- 0.97907 0.97936 0.98297 0.98422 0.98574 Alpha virt. eigenvalues -- 0.98612 0.98973 0.99085 0.99152 0.99604 Alpha virt. eigenvalues -- 0.99828 0.99936 1.00061 1.00262 1.00332 Alpha virt. eigenvalues -- 1.00527 1.00713 1.00789 1.01070 1.01262 Alpha virt. eigenvalues -- 1.01480 1.01527 1.01820 1.02133 1.02427 Alpha virt. eigenvalues -- 1.02767 1.02975 1.03074 1.03337 1.03394 Alpha virt. eigenvalues -- 1.03505 1.03679 1.03858 1.03996 1.04011 Alpha virt. eigenvalues -- 1.04421 1.04586 1.04774 1.04972 1.05102 Alpha virt. eigenvalues -- 1.05514 1.05669 1.05773 1.05906 1.06199 Alpha virt. eigenvalues -- 1.06404 1.06615 1.06805 1.07078 1.07274 Alpha virt. eigenvalues -- 1.07410 1.07553 1.07669 1.07932 1.08166 Alpha virt. eigenvalues -- 1.08367 1.08541 1.08892 1.09081 1.09310 Alpha virt. eigenvalues -- 1.09344 1.09503 1.09691 1.10074 1.10250 Alpha virt. eigenvalues -- 1.10469 1.10608 1.10664 1.10886 1.11459 Alpha virt. eigenvalues -- 1.11505 1.11577 1.11901 1.12239 1.12622 Alpha virt. eigenvalues -- 1.12713 1.12892 1.13090 1.13241 1.13687 Alpha virt. eigenvalues -- 1.13872 1.14120 1.14263 1.14440 1.14797 Alpha virt. eigenvalues -- 1.15085 1.15323 1.15390 1.15690 1.16035 Alpha virt. eigenvalues -- 1.16241 1.16374 1.16656 1.16927 1.17354 Alpha virt. eigenvalues -- 1.17555 1.17753 1.17949 1.18381 1.18491 Alpha virt. eigenvalues -- 1.18808 1.19007 1.19306 1.19525 1.19806 Alpha virt. eigenvalues -- 1.19968 1.20419 1.20676 1.20952 1.21105 Alpha virt. eigenvalues -- 1.21233 1.21473 1.22055 1.22318 1.22481 Alpha virt. eigenvalues -- 1.22924 1.23066 1.23341 1.23625 1.23803 Alpha virt. eigenvalues -- 1.24015 1.24324 1.24857 1.25084 1.25196 Alpha virt. eigenvalues -- 1.25345 1.25844 1.26077 1.26341 1.26697 Alpha virt. eigenvalues -- 1.26779 1.27512 1.27704 1.27886 1.28207 Alpha virt. eigenvalues -- 1.28576 1.28929 1.29211 1.29430 1.29621 Alpha virt. eigenvalues -- 1.30360 1.30617 1.30834 1.31135 1.31349 Alpha virt. eigenvalues -- 1.31639 1.31697 1.32023 1.32166 1.32708 Alpha virt. eigenvalues -- 1.32969 1.33287 1.33532 1.34090 1.34546 Alpha virt. eigenvalues -- 1.34891 1.34981 1.35327 1.35428 1.35838 Alpha virt. eigenvalues -- 1.36306 1.36758 1.37192 1.37255 1.37591 Alpha virt. eigenvalues -- 1.37903 1.38214 1.38521 1.38761 1.39189 Alpha virt. eigenvalues -- 1.39319 1.40173 1.40318 1.40617 1.41293 Alpha virt. eigenvalues -- 1.41379 1.41837 1.42318 1.42658 1.42856 Alpha virt. eigenvalues -- 1.43765 1.44222 1.44747 1.45071 1.45301 Alpha virt. eigenvalues -- 1.45867 1.46129 1.46272 1.46533 1.47227 Alpha virt. eigenvalues -- 1.47546 1.48026 1.48161 1.48390 1.48486 Alpha virt. eigenvalues -- 1.49035 1.49258 1.49758 1.50053 1.50462 Alpha virt. eigenvalues -- 1.50555 1.50971 1.51466 1.51561 1.52008 Alpha virt. eigenvalues -- 1.52202 1.52297 1.52409 1.52645 1.53015 Alpha virt. eigenvalues -- 1.53176 1.53581 1.53666 1.53927 1.54281 Alpha virt. eigenvalues -- 1.54613 1.54620 1.55229 1.55276 1.55870 Alpha virt. eigenvalues -- 1.56379 1.56727 1.56984 1.57606 1.57750 Alpha virt. eigenvalues -- 1.58387 1.58590 1.58876 1.59218 1.59490 Alpha virt. eigenvalues -- 1.59585 1.59715 1.60432 1.60561 1.60684 Alpha virt. eigenvalues -- 1.61401 1.61810 1.62566 1.62767 1.63246 Alpha virt. eigenvalues -- 1.63399 1.63831 1.64359 1.65016 1.65312 Alpha virt. eigenvalues -- 1.65984 1.66079 1.66672 1.66872 1.66994 Alpha virt. eigenvalues -- 1.67239 1.67476 1.68111 1.68866 1.69035 Alpha virt. eigenvalues -- 1.69809 1.70012 1.70186 1.70531 1.70921 Alpha virt. eigenvalues -- 1.71267 1.71711 1.72567 1.72659 1.73342 Alpha virt. eigenvalues -- 1.73654 1.74366 1.74880 1.75456 1.75924 Alpha virt. eigenvalues -- 1.76610 1.76847 1.77252 1.77907 1.77964 Alpha virt. eigenvalues -- 1.78281 1.78582 1.79494 1.79601 1.80065 Alpha virt. eigenvalues -- 1.80365 1.80682 1.81228 1.81680 1.82384 Alpha virt. eigenvalues -- 1.82749 1.82874 1.83093 1.83424 1.84076 Alpha virt. eigenvalues -- 1.84375 1.84646 1.84890 1.85538 1.86091 Alpha virt. eigenvalues -- 1.86426 1.86960 1.87155 1.87466 1.87560 Alpha virt. eigenvalues -- 1.88112 1.88503 1.88732 1.88909 1.89107 Alpha virt. eigenvalues -- 1.89491 1.89691 1.89817 1.90208 1.90706 Alpha virt. eigenvalues -- 1.91093 1.91150 1.91408 1.91705 1.91875 Alpha virt. eigenvalues -- 1.92005 1.92472 1.92611 1.92760 1.93376 Alpha virt. eigenvalues -- 1.93638 1.94245 1.94392 1.94466 1.95307 Alpha virt. eigenvalues -- 1.95540 1.96028 1.96199 1.96456 1.96941 Alpha virt. eigenvalues -- 1.97120 1.97458 1.97679 1.97857 1.97953 Alpha virt. eigenvalues -- 1.98427 1.98825 1.99028 1.99436 1.99605 Alpha virt. eigenvalues -- 1.99806 1.99961 2.00176 2.00562 2.00696 Alpha virt. eigenvalues -- 2.00835 2.01059 2.01160 2.01529 2.01615 Alpha virt. eigenvalues -- 2.01945 2.02217 2.02357 2.02617 2.03081 Alpha virt. eigenvalues -- 2.03484 2.03583 2.03819 2.04113 2.04258 Alpha virt. eigenvalues -- 2.04502 2.04540 2.04856 2.05117 2.05534 Alpha virt. eigenvalues -- 2.05677 2.05866 2.06237 2.06475 2.06722 Alpha virt. eigenvalues -- 2.07083 2.07205 2.07801 2.07900 2.08002 Alpha virt. eigenvalues -- 2.08324 2.08452 2.08549 2.08721 2.08888 Alpha virt. eigenvalues -- 2.08994 2.09250 2.09377 2.09824 2.10002 Alpha virt. eigenvalues -- 2.10460 2.10879 2.10953 2.11201 2.11315 Alpha virt. eigenvalues -- 2.11734 2.12031 2.12249 2.12731 2.12959 Alpha virt. eigenvalues -- 2.13125 2.13543 2.13945 2.14241 2.14453 Alpha virt. eigenvalues -- 2.14824 2.15457 2.15492 2.15685 2.15905 Alpha virt. eigenvalues -- 2.16111 2.16195 2.16647 2.16857 2.17068 Alpha virt. eigenvalues -- 2.17152 2.17590 2.17932 2.18112 2.18210 Alpha virt. eigenvalues -- 2.18707 2.18951 2.19434 2.19680 2.19778 Alpha virt. eigenvalues -- 2.20162 2.20447 2.20601 2.21142 2.21236 Alpha virt. eigenvalues -- 2.21746 2.21977 2.22324 2.23448 2.24109 Alpha virt. eigenvalues -- 2.24159 2.24812 2.25113 2.25410 2.25562 Alpha virt. eigenvalues -- 2.25856 2.26053 2.26450 2.26655 2.27175 Alpha virt. eigenvalues -- 2.27533 2.27797 2.27927 2.28306 2.28618 Alpha virt. eigenvalues -- 2.28941 2.29329 2.29417 2.29824 2.30041 Alpha virt. eigenvalues -- 2.30342 2.30625 2.31115 2.31934 2.32216 Alpha virt. eigenvalues -- 2.32365 2.32645 2.32866 2.33179 2.33572 Alpha virt. eigenvalues -- 2.33962 2.34227 2.34772 2.34803 2.34884 Alpha virt. eigenvalues -- 2.35294 2.35387 2.36067 2.36506 2.36702 Alpha virt. eigenvalues -- 2.36896 2.37350 2.37573 2.38418 2.38573 Alpha virt. eigenvalues -- 2.38848 2.39388 2.39556 2.39847 2.40009 Alpha virt. eigenvalues -- 2.40257 2.40702 2.40933 2.41329 2.41547 Alpha virt. eigenvalues -- 2.41888 2.42148 2.42198 2.42458 2.42561 Alpha virt. eigenvalues -- 2.42866 2.43265 2.44300 2.44640 2.44749 Alpha virt. eigenvalues -- 2.45056 2.45167 2.45348 2.46284 2.46474 Alpha virt. eigenvalues -- 2.46662 2.46828 2.47070 2.47997 2.48375 Alpha virt. eigenvalues -- 2.48638 2.48848 2.49894 2.49925 2.50169 Alpha virt. eigenvalues -- 2.50482 2.50961 2.51189 2.51434 2.51688 Alpha virt. eigenvalues -- 2.51852 2.52264 2.52639 2.53391 2.53938 Alpha virt. eigenvalues -- 2.54217 2.54618 2.54698 2.55437 2.55697 Alpha virt. eigenvalues -- 2.55995 2.56582 2.56760 2.57016 2.57339 Alpha virt. eigenvalues -- 2.57777 2.57829 2.58215 2.58332 2.58555 Alpha virt. eigenvalues -- 2.58966 2.59238 2.60080 2.60325 2.60868 Alpha virt. eigenvalues -- 2.61538 2.61777 2.62026 2.63347 2.63747 Alpha virt. eigenvalues -- 2.64083 2.64742 2.65088 2.65521 2.66254 Alpha virt. eigenvalues -- 2.67469 2.67604 2.67939 2.67956 2.68438 Alpha virt. eigenvalues -- 2.68631 2.69343 2.69832 2.70018 2.70630 Alpha virt. eigenvalues -- 2.70723 2.71179 2.71234 2.71780 2.72229 Alpha virt. eigenvalues -- 2.72424 2.72768 2.73073 2.73469 2.74478 Alpha virt. eigenvalues -- 2.74872 2.75009 2.75373 2.75608 2.76816 Alpha virt. eigenvalues -- 2.76935 2.77753 2.78063 2.78120 2.78550 Alpha virt. eigenvalues -- 2.79162 2.79207 2.79689 2.80129 2.80565 Alpha virt. eigenvalues -- 2.80936 2.81352 2.81818 2.81883 2.82413 Alpha virt. eigenvalues -- 2.82872 2.83346 2.83741 2.84406 2.85293 Alpha virt. eigenvalues -- 2.85848 2.86275 2.86633 2.87811 2.88332 Alpha virt. eigenvalues -- 2.89629 2.91362 2.92238 2.92813 2.92905 Alpha virt. eigenvalues -- 2.93484 2.94192 2.94783 2.94906 2.96226 Alpha virt. eigenvalues -- 2.96548 2.97698 2.99310 2.99715 3.00733 Alpha virt. eigenvalues -- 3.01917 3.02405 3.02734 3.03728 3.04622 Alpha virt. eigenvalues -- 3.05720 3.06543 3.07176 3.07407 3.08068 Alpha virt. eigenvalues -- 3.08963 3.09117 3.09964 3.10153 3.10680 Alpha virt. eigenvalues -- 3.11170 3.11819 3.12387 3.12603 3.13271 Alpha virt. eigenvalues -- 3.13535 3.13629 3.14190 3.14606 3.14951 Alpha virt. eigenvalues -- 3.15509 3.15811 3.17340 3.17583 3.17751 Alpha virt. eigenvalues -- 3.18825 3.19295 3.21437 3.23065 3.23338 Alpha virt. eigenvalues -- 3.23979 3.24486 3.24829 3.25420 3.26175 Alpha virt. eigenvalues -- 3.26507 3.26670 3.28406 3.29512 3.30353 Alpha virt. eigenvalues -- 3.33386 3.35269 3.35859 3.36906 3.38128 Alpha virt. eigenvalues -- 3.40285 3.40889 3.51822 3.52341 3.53168 Alpha virt. eigenvalues -- 3.58204 3.58489 3.89406 5.21337 5.22329 Alpha virt. eigenvalues -- 5.23789 5.24743 5.27668 5.31147 5.32114 Alpha virt. eigenvalues -- 40.23770 40.25185 40.28162 56.40787 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.618908 2 H 0.391701 3 C -0.037392 4 H 0.170405 5 C -0.304233 6 H 0.181013 7 H 0.132696 8 C -0.452792 9 H 0.230647 10 H 0.205221 11 S 0.352304 12 C -0.621878 13 H 0.175057 14 H 0.199887 15 H 0.196046 16 C 0.526545 17 O -0.519981 18 N -0.600257 19 H 0.335683 20 C -0.013353 21 H 0.179292 22 C -0.485487 23 H 0.172242 24 H 0.239373 25 S 0.022942 26 C 0.579854 27 O -0.501523 28 N -0.592070 29 H 0.356673 30 C -0.010683 31 H 0.169328 32 C -0.475775 33 H 0.230324 34 H 0.193326 35 S 0.025318 36 C 0.569590 37 O -0.524201 38 N -0.596750 39 H 0.408680 40 C -0.053529 41 H 0.167411 42 C -0.381792 43 H 0.182765 44 H 0.143859 45 C 0.291082 46 N -0.607946 47 H 0.329372 48 C 0.213090 49 H 0.214575 50 N -0.373035 51 C -0.075076 52 H 0.184490 53 C 0.566927 54 O -0.506541 55 Fe 0.373430 56 C -0.318209 57 C -0.320939 58 C -0.334651 59 C -0.328531 60 N -0.513828 61 C 0.231561 62 C 0.055565 63 C 0.062270 64 C 0.270404 65 C -0.569491 66 C -0.350813 67 C -0.352374 68 C 0.513946 69 O -0.549996 70 O -0.592701 71 N -0.518402 72 C 0.275857 73 C 0.062006 74 C 0.032631 75 C 0.270225 76 C -0.550060 77 C -0.327914 78 C -0.447330 79 N -0.520594 80 C 0.264435 81 C 0.055820 82 C 0.030842 83 C 0.292940 84 C -0.561127 85 C -0.325985 86 C -0.448559 87 N -0.515663 88 C 0.299726 89 C 0.055405 90 C 0.059305 91 C 0.224629 92 C -0.543612 93 C -0.344948 94 C -0.360006 95 C 0.519590 96 O -0.568373 97 O -0.578657 98 H 0.132801 99 H 0.150719 100 H 0.155070 101 H 0.157562 102 H 0.146624 103 H 0.157085 104 H 0.155538 105 H 0.151619 106 H 0.159413 107 H 0.240018 108 H 0.124044 109 H 0.116357 110 H 0.107898 111 H 0.147550 112 H 0.153105 113 H 0.169938 114 H 0.141172 115 H 0.162424 116 H 0.168467 117 H 0.135358 118 H 0.165613 119 H 0.144127 120 H 0.166074 121 H 0.090103 122 H 0.123581 123 H 0.176397 124 H 0.109834 125 H 0.098146 126 H 0.112401 127 H 0.235175 128 H 0.179746 129 H 0.168970 130 C 0.525870 131 O -0.513140 132 C -0.564790 133 H 0.129056 134 H 0.151722 135 H 0.235258 136 N -0.769451 137 H 0.391521 138 H 0.298192 139 C 0.541724 140 O -0.450685 141 C -0.547545 142 H 0.180134 143 H 0.152524 144 H 0.180840 145 N -0.767512 146 H 0.402637 147 H 0.334231 148 C 0.544449 149 O -0.492303 150 C -0.564129 151 H 0.230047 152 H 0.144771 153 H 0.159481 154 N -0.740075 155 H 0.381185 156 H 0.330723 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.227207 3 C 0.133013 5 C 0.009475 8 C -0.016925 11 S 0.352304 12 C -0.050887 16 C 0.526545 17 O -0.519981 18 N -0.264574 20 C 0.165939 22 C -0.073872 25 S 0.022942 26 C 0.579854 27 O -0.501523 28 N -0.235397 30 C 0.158645 32 C -0.052125 35 S 0.025318 36 C 0.569590 37 O -0.524201 38 N -0.188070 40 C 0.113882 42 C -0.055168 45 C 0.291082 46 N -0.278575 48 C 0.427664 50 N -0.373035 51 C 0.109414 53 C 0.566927 54 O -0.506541 55 Fe 0.373430 56 C -0.083034 57 C -0.208539 58 C -0.236505 59 C -0.218698 60 N -0.513828 61 C 0.231561 62 C 0.055565 63 C 0.062270 64 C 0.270404 65 C -0.089071 66 C -0.050834 67 C -0.042634 68 C 0.513946 69 O -0.549996 70 O -0.592701 71 N -0.518402 72 C 0.275857 73 C 0.062006 74 C 0.032631 75 C 0.270225 76 C -0.083491 77 C -0.158944 78 C 0.018920 79 N -0.520594 80 C 0.264435 81 C 0.055820 82 C 0.030842 83 C 0.292940 84 C -0.099856 85 C -0.146240 86 C 0.015656 87 N -0.515663 88 C 0.299726 89 C 0.055405 90 C 0.059305 91 C 0.224629 92 C -0.105023 93 C -0.088771 94 C -0.104558 95 C 0.519590 96 O -0.568373 97 O -0.578657 130 C 0.525870 131 O -0.513140 132 C -0.048755 136 N -0.079737 139 C 0.541724 140 O -0.450685 141 C -0.034047 145 N -0.030644 148 C 0.544449 149 O -0.492303 150 C -0.029830 154 N -0.028167 APT charges: 1 1 N -0.851533 2 H 0.378133 3 C 0.213969 4 H 0.016260 5 C 0.063773 6 H -0.000704 7 H -0.030999 8 C 0.079027 9 H 0.055959 10 H -0.025486 11 S -0.064509 12 C -0.011913 13 H -0.010203 14 H 0.025879 15 H 0.009574 16 C 0.929020 17 O -0.791324 18 N -0.804714 19 H 0.217785 20 C 0.229366 21 H -0.021642 22 C 0.103153 23 H -0.021390 24 H 0.053992 25 S -0.468660 26 C 0.953948 27 O -0.803364 28 N -0.757788 29 H 0.215962 30 C 0.257722 31 H -0.035121 32 C 0.101255 33 H 0.026672 34 H -0.016680 35 S -0.377571 36 C 0.882641 37 O -0.750530 38 N -0.739287 39 H 0.328274 40 C 0.212764 41 H 0.001974 42 C 0.184691 43 H 0.007022 44 H -0.058059 45 C 0.058817 46 N -0.309636 47 H 0.194544 48 C 0.160919 49 H 0.089427 50 N -0.222756 51 C 0.023032 52 H 0.084073 53 C 0.953650 54 O -0.803365 55 Fe 0.477031 56 C -0.075867 57 C 0.065249 58 C 0.105437 59 C -0.008529 60 N -0.348181 61 C -0.073763 62 C 0.162130 63 C 0.130956 64 C -0.060149 65 C 0.030492 66 C 0.038574 67 C -0.003484 68 C 1.088310 69 O -0.890752 70 O -1.070928 71 N -0.326985 72 C -0.270720 73 C 0.292828 74 C -0.104863 75 C -0.165936 76 C 0.093738 77 C 0.630694 78 C 0.004046 79 N -0.333679 80 C -0.276790 81 C 0.263107 82 C -0.075827 83 C -0.084149 84 C 0.112556 85 C 0.523591 86 C 0.005395 87 N -0.364194 88 C 0.000322 89 C 0.065023 90 C 0.238130 91 C -0.051158 92 C 0.120869 93 C 0.003190 94 C 0.047853 95 C 1.038926 96 O -0.957255 97 O -0.968618 98 H -0.052591 99 H -0.043091 100 H -0.022810 101 H -0.027837 102 H -0.063342 103 H -0.018986 104 H -0.011542 105 H -0.067847 106 H -0.018555 107 H 0.107977 108 H -0.019160 109 H -0.086911 110 H -0.102240 111 H -0.016060 112 H 0.002287 113 H -0.004928 114 H -0.053828 115 H 0.008586 116 H -0.004856 117 H -0.062943 118 H -0.028385 119 H -0.022196 120 H 0.042227 121 H -0.099055 122 H -0.035931 123 H 0.014980 124 H 0.015756 125 H 0.008888 126 H 0.027544 127 H 0.244130 128 H -0.047626 129 H -0.042339 130 C 0.977504 131 O -0.728639 132 C -0.080003 133 H -0.026922 134 H 0.004418 135 H 0.095185 136 N -0.711379 137 H 0.415767 138 H 0.151449 139 C 1.102445 140 O -0.742608 141 C -0.089607 142 H 0.007290 143 H -0.006807 144 H 0.004885 145 N -0.710149 146 H 0.366352 147 H 0.219908 148 C 1.024758 149 O -0.734831 150 C -0.069481 151 H 0.069788 152 H -0.000944 153 H -0.005390 154 N -0.727282 155 H 0.309223 156 H 0.203038 Sum of APT charges = -2.00004 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.473400 3 C 0.230230 5 C 0.032070 8 C 0.109501 11 S -0.064509 12 C 0.013337 16 C 0.929020 17 O -0.791324 18 N -0.586928 20 C 0.207724 22 C 0.135754 25 S -0.468660 26 C 0.953948 27 O -0.803364 28 N -0.541826 30 C 0.222601 32 C 0.111248 35 S -0.377571 36 C 0.882641 37 O -0.750530 38 N -0.411013 40 C 0.214738 42 C 0.133654 45 C 0.058817 46 N -0.115092 48 C 0.250346 50 N -0.222756 51 C 0.107105 53 C 0.953650 54 O -0.803365 55 Fe 0.477031 56 C 0.168263 57 C 0.092794 58 C 0.114324 59 C 0.007227 60 N -0.348181 61 C -0.073763 62 C 0.162130 63 C 0.130956 64 C -0.060149 65 C 0.032398 66 C 0.017622 67 C -0.054064 68 C 1.088310 69 O -0.890752 70 O -1.070928 71 N -0.326985 72 C -0.270720 73 C 0.292828 74 C -0.104863 75 C -0.165936 76 C -0.004205 77 C 0.588355 78 C -0.055167 79 N -0.333679 80 C -0.276790 81 C 0.263107 82 C -0.075827 83 C -0.084149 84 C 0.002392 85 C 0.475965 86 C -0.051074 87 N -0.364194 88 C 0.000322 89 C 0.065023 90 C 0.238130 91 C -0.051158 92 C 0.002378 93 C -0.053637 94 C -0.070446 95 C 1.038926 96 O -0.957255 97 O -0.968618 130 C 0.977504 131 O -0.728639 132 C -0.007322 136 N -0.144162 139 C 1.102445 140 O -0.742608 141 C -0.084239 145 N -0.123889 148 C 1.024758 149 O -0.734831 150 C -0.006027 154 N -0.215021 Electronic spatial extent (au): = 1063633.3885 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -175.3652 Y= 2.5119 Z= -33.5364 Tot= 178.5608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3828.7638 YY= -731.7845 ZZ= -722.7619 XY= -3.3658 XZ= -644.8495 YZ= -61.1212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2067.6604 YY= 1029.3189 ZZ= 1038.3415 XY= -3.3658 XZ= -644.8495 YZ= -61.1212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -94909.2115 YYY= -7574.0250 ZZZ= -5973.7901 XYY= -14820.8849 XXY= -3289.2339 XXZ= -14404.9536 XZZ= -14290.6103 YZZ= -2650.4245 YYZ= -2978.7442 XYZ= -1537.4312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2507542.6482 YYYY= -129874.2772 ZZZZ= -62255.5065 XXXY= -181874.6392 XXXZ= -357379.5982 YYYX= -162739.6872 YYYZ= -32206.6613 ZZZX= -120609.3285 ZZZY= -25119.3997 XXYY= -324763.9486 XXZZ= -297285.5130 YYZZ= -36872.9973 XXYZ= -44358.1801 YYXZ= -62590.7421 ZZXY= -57417.8588 N-N= 1.875858095985D+04 E-N=-4.950054926909D+04 KE= 4.994056496816D+03 Exact polarizability: 675.765 22.7671077.902 1.864 -16.985 935.046 Approx polarizability:1107.730-196.7831794.881 -75.386 -45.0481831.467 Leave Link 601 at Wed Apr 2 02:55:02 2025, MaxMem= 4026531840 cpu: 9.8 elap: 0.7 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 123256 NPrTT= 781157 LenC2= 75154 LenP2D= 218474. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Wed Apr 2 02:55:03 2025, MaxMem= 4026531840 cpu: 27.4 elap: 1.6 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 2 02:55:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Apr 2 03:18:41 2025, MaxMem= 4026531840 cpu: 25511.1 elap: 1417.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-6.89939927D+01 9.88240689D-01-1.31942327D+01 Polarizability= 6.75764923D+02 2.27668259D+01 1.07790223D+03 1.86383350D+00-1.69849024D+01 9.35046236D+02 Full mass-weighted force constant matrix: Low frequencies --- -1.0343 -0.0024 -0.0017 -0.0012 1.1585 2.8747 Low frequencies --- 11.7067 12.9540 16.1642 Diagonal vibrational polarizability: 537.0390549 773.1414642 381.6211465 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.7056 12.9398 16.1633 Red. masses -- 5.8873 6.4232 5.9950 Frc consts -- 0.0005 0.0006 0.0009 IR Inten -- 0.5676 0.3653 2.6358 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 0.05 0.00 0.01 0.08 -0.05 0.09 -0.01 2 1 0.00 -0.01 0.04 -0.01 -0.01 0.09 -0.04 0.05 0.03 3 6 0.00 -0.02 0.06 -0.00 0.00 0.06 -0.01 0.08 -0.07 4 1 0.01 -0.02 0.06 0.01 0.02 0.06 -0.02 0.11 -0.10 5 6 -0.02 -0.02 0.04 -0.01 -0.03 0.03 0.02 0.04 -0.07 6 1 -0.02 -0.02 0.04 -0.02 -0.05 0.05 0.02 0.02 -0.05 7 1 -0.03 -0.02 0.05 -0.01 -0.04 0.02 0.05 0.05 -0.09 8 6 -0.01 -0.01 0.02 -0.00 -0.01 0.01 0.03 0.02 -0.06 9 1 -0.01 0.00 0.03 -0.00 0.00 0.02 0.04 -0.01 -0.10 10 1 -0.02 -0.02 0.02 -0.01 -0.04 -0.01 0.01 0.06 -0.07 11 16 -0.01 0.01 -0.00 0.00 0.01 -0.04 0.04 -0.03 0.01 12 6 -0.00 -0.01 -0.02 0.02 -0.01 -0.08 0.01 0.02 0.07 13 1 -0.00 -0.00 -0.01 0.02 -0.01 -0.07 0.01 0.02 0.08 14 1 -0.00 0.00 -0.03 0.02 0.00 -0.10 0.01 -0.00 0.11 15 1 -0.00 -0.02 -0.02 0.02 -0.04 -0.07 -0.01 0.06 0.06 16 6 -0.01 -0.02 0.08 -0.02 -0.02 0.10 -0.00 0.07 -0.07 17 8 -0.02 -0.03 0.10 -0.02 -0.02 0.11 0.00 0.07 -0.10 18 7 0.12 -0.00 -0.05 -0.03 0.01 0.06 -0.02 -0.01 -0.01 19 1 0.13 -0.01 -0.05 -0.02 0.02 0.05 -0.02 -0.01 -0.01 20 6 0.07 0.02 -0.02 -0.01 -0.01 0.03 -0.02 -0.01 -0.01 21 1 0.07 0.07 -0.03 -0.02 -0.05 0.02 -0.02 -0.01 -0.01 22 6 0.02 0.00 -0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 23 1 0.02 -0.04 -0.01 0.06 0.03 0.04 -0.01 0.00 -0.01 24 1 -0.01 0.02 0.02 0.05 -0.01 -0.00 -0.00 -0.01 -0.01 25 16 0.01 0.02 0.01 0.08 -0.00 -0.02 -0.02 -0.02 -0.00 26 6 0.06 0.00 -0.02 -0.02 -0.00 0.05 -0.01 -0.00 -0.01 27 8 0.03 0.02 -0.02 -0.02 -0.01 0.04 -0.01 -0.01 -0.01 28 7 -0.08 -0.04 -0.03 0.01 -0.01 0.04 -0.05 -0.03 -0.02 29 1 -0.08 -0.07 -0.03 0.01 0.02 0.02 -0.05 -0.05 -0.00 30 6 -0.06 0.00 -0.00 -0.02 -0.04 0.02 -0.02 -0.00 -0.00 31 1 -0.06 0.04 -0.02 -0.03 -0.06 0.04 -0.02 0.02 -0.01 32 6 -0.03 -0.02 0.04 -0.04 -0.02 -0.02 0.00 -0.02 0.02 33 1 -0.03 -0.05 0.05 -0.03 0.00 -0.03 0.01 -0.04 0.03 34 1 -0.01 0.01 0.05 -0.07 -0.04 -0.03 0.02 -0.00 0.03 35 16 -0.04 -0.03 0.03 -0.04 -0.01 -0.04 -0.01 -0.04 0.03 36 6 -0.05 0.01 0.01 -0.02 -0.04 0.03 -0.01 0.02 -0.00 37 8 -0.06 0.02 0.03 -0.03 -0.06 0.03 -0.01 0.03 -0.00 38 7 -0.03 0.01 0.01 -0.02 -0.03 0.03 -0.01 0.01 -0.00 39 1 -0.02 0.01 0.00 -0.01 -0.02 0.03 -0.01 0.00 -0.00 40 6 -0.02 -0.00 0.03 -0.01 -0.02 0.03 -0.00 0.02 0.00 41 1 -0.04 -0.00 0.04 -0.01 -0.03 0.02 0.00 0.03 0.01 42 6 -0.00 -0.00 0.03 0.00 0.00 0.01 0.01 0.01 0.00 43 1 0.01 -0.00 0.03 0.01 0.01 0.02 -0.00 0.01 0.00 44 1 -0.00 -0.00 0.04 0.00 0.01 0.02 0.01 0.02 0.01 45 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.01 46 7 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.03 0.01 0.01 47 1 -0.01 -0.01 -0.00 0.00 -0.01 -0.04 0.03 0.01 0.01 48 6 -0.01 -0.00 -0.01 0.01 -0.00 -0.05 0.04 -0.00 0.01 49 1 -0.01 -0.00 -0.03 0.01 -0.01 -0.07 0.04 -0.00 0.01 50 7 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.03 -0.01 0.01 51 6 -0.00 0.00 0.01 0.00 0.00 -0.02 0.02 -0.01 0.00 52 1 -0.00 0.01 0.02 0.00 0.01 -0.00 0.01 -0.02 0.00 53 6 -0.01 -0.01 0.05 -0.02 -0.01 0.05 -0.01 0.03 -0.00 54 8 0.02 -0.02 0.05 -0.02 0.01 0.06 -0.02 0.03 -0.01 55 26 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.03 -0.03 0.01 56 6 0.01 0.00 -0.03 0.02 0.01 -0.04 0.03 -0.03 -0.00 57 6 -0.03 0.02 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.00 58 6 -0.01 0.01 0.01 0.02 0.00 -0.05 0.01 -0.03 0.01 59 6 -0.00 -0.02 -0.01 -0.02 0.01 -0.05 0.04 -0.04 0.01 60 7 -0.01 0.01 -0.02 -0.00 -0.00 -0.04 0.03 -0.02 0.00 61 6 -0.00 0.01 -0.03 0.00 0.00 -0.04 0.03 -0.02 -0.00 62 6 -0.01 0.01 -0.03 -0.02 -0.01 -0.03 0.02 -0.02 -0.00 63 6 -0.03 0.02 -0.03 -0.03 -0.01 -0.04 0.02 -0.02 -0.00 64 6 -0.03 0.02 -0.02 -0.01 -0.01 -0.04 0.03 -0.02 0.00 65 6 -0.05 0.02 -0.03 -0.05 -0.03 -0.03 0.01 -0.02 -0.00 66 6 -0.01 0.01 -0.04 -0.02 -0.01 -0.02 -0.00 -0.02 -0.01 67 6 -0.00 0.01 -0.02 -0.01 0.00 0.02 -0.01 -0.00 0.00 68 6 -0.02 0.01 -0.00 -0.04 -0.01 0.04 -0.02 0.02 0.02 69 8 -0.04 0.02 -0.01 -0.07 -0.00 0.03 -0.04 0.02 0.01 70 8 -0.02 -0.01 0.02 -0.03 -0.02 0.08 -0.02 0.04 0.03 71 7 -0.01 0.01 -0.00 0.01 -0.00 -0.05 0.02 -0.02 0.01 72 6 -0.02 0.02 -0.01 0.01 -0.00 -0.05 0.02 -0.02 0.01 73 6 -0.02 0.03 0.00 0.03 -0.00 -0.05 0.01 -0.02 0.01 74 6 -0.00 0.03 0.01 0.04 0.00 -0.05 0.01 -0.02 0.01 75 6 -0.00 0.02 0.01 0.02 0.00 -0.05 0.02 -0.03 0.01 76 6 -0.03 0.03 -0.00 0.04 -0.00 -0.05 0.01 -0.02 0.01 77 6 0.01 0.03 0.02 0.06 0.01 -0.05 -0.01 -0.03 0.01 78 6 -0.00 0.05 0.03 0.08 0.02 -0.07 -0.02 -0.04 0.02 79 7 -0.01 -0.00 0.00 0.00 0.00 -0.05 0.03 -0.03 0.01 80 6 -0.01 -0.00 0.01 0.00 0.00 -0.05 0.02 -0.03 0.01 81 6 -0.02 -0.01 0.01 -0.01 0.00 -0.06 0.01 -0.04 0.02 82 6 -0.02 -0.02 0.01 -0.02 0.00 -0.06 0.02 -0.04 0.01 83 6 -0.01 -0.01 0.00 -0.01 0.00 -0.05 0.03 -0.04 0.01 84 6 -0.04 -0.01 0.02 -0.00 0.00 -0.06 -0.00 -0.04 0.02 85 6 -0.03 -0.03 0.01 -0.04 -0.00 -0.06 0.01 -0.05 0.02 86 6 -0.04 -0.04 0.01 -0.04 0.01 -0.08 0.00 -0.06 0.01 87 7 0.00 -0.00 -0.02 0.00 0.01 -0.04 0.04 -0.03 0.00 88 6 0.00 -0.01 -0.01 -0.00 0.01 -0.04 0.04 -0.03 0.01 89 6 0.02 -0.01 -0.02 0.01 0.02 -0.04 0.05 -0.03 0.00 90 6 0.02 -0.01 -0.03 0.02 0.02 -0.04 0.05 -0.03 -0.00 91 6 0.01 -0.00 -0.02 0.02 0.01 -0.04 0.04 -0.03 0.00 92 6 0.03 -0.02 -0.02 0.01 0.02 -0.04 0.06 -0.03 0.00 93 6 0.04 -0.00 -0.03 0.05 0.03 -0.03 0.05 -0.03 0.00 94 6 0.05 -0.01 -0.03 0.06 0.02 -0.01 0.04 -0.03 0.03 95 6 0.05 -0.00 -0.04 0.05 0.02 -0.02 -0.02 -0.01 -0.01 96 8 0.06 -0.01 -0.04 0.05 0.02 -0.01 -0.06 0.04 -0.03 97 8 0.05 0.01 -0.05 0.05 0.03 -0.03 -0.01 -0.04 -0.01 98 1 0.02 -0.02 -0.02 -0.00 0.03 -0.05 0.05 -0.03 0.00 99 1 0.03 -0.03 -0.01 0.01 0.01 -0.04 0.06 -0.04 0.01 100 1 0.04 -0.02 -0.02 0.02 0.03 -0.04 0.07 -0.03 0.00 101 1 -0.05 -0.00 0.01 0.01 0.00 -0.05 -0.01 -0.03 0.02 102 1 -0.05 -0.02 0.04 0.00 0.01 -0.07 -0.01 -0.05 0.02 103 1 -0.03 -0.02 0.03 -0.01 0.00 -0.06 -0.01 -0.04 0.02 104 1 -0.03 0.03 -0.01 0.02 -0.03 -0.04 0.02 -0.01 0.01 105 1 -0.03 0.04 0.00 0.03 0.03 -0.06 0.01 -0.03 0.01 106 1 -0.02 0.04 0.00 0.08 -0.01 -0.04 -0.01 -0.02 0.01 107 1 -0.05 0.02 -0.03 -0.07 -0.02 -0.02 -0.01 -0.01 -0.00 108 1 -0.06 0.02 -0.02 -0.05 -0.02 -0.03 0.03 -0.01 -0.00 109 1 -0.05 0.02 -0.05 -0.06 -0.04 -0.05 0.01 -0.04 -0.00 110 1 0.07 -0.02 -0.03 0.10 0.01 -0.00 0.11 -0.05 0.03 111 1 0.05 -0.02 -0.02 0.05 -0.00 0.02 0.03 -0.03 0.10 112 1 -0.04 -0.04 0.01 -0.03 0.01 -0.08 -0.00 -0.06 0.02 113 1 -0.03 -0.04 -0.00 -0.04 0.01 -0.09 0.01 -0.07 0.01 114 1 -0.04 -0.05 0.01 -0.06 0.00 -0.08 -0.00 -0.07 0.01 115 1 -0.02 0.05 0.03 0.09 0.03 -0.07 -0.02 -0.04 0.02 116 1 -0.01 0.06 0.04 0.07 0.03 -0.09 -0.01 -0.05 0.03 117 1 0.00 0.05 0.04 0.09 0.03 -0.07 -0.03 -0.04 0.02 118 1 0.00 0.01 -0.02 -0.01 0.00 0.03 -0.02 -0.01 -0.00 119 1 0.01 0.01 -0.01 0.01 0.01 0.02 0.01 -0.00 0.01 120 1 0.04 0.01 -0.04 0.05 0.04 -0.03 0.04 -0.04 -0.02 121 1 0.05 -0.00 -0.04 0.06 0.04 -0.03 0.08 -0.02 -0.00 122 1 -0.02 0.02 -0.05 -0.04 -0.02 -0.03 -0.02 -0.03 -0.01 123 1 0.01 0.01 -0.05 0.00 -0.00 -0.04 -0.00 -0.04 -0.01 124 1 -0.00 -0.02 -0.00 -0.02 0.01 -0.05 0.04 -0.04 0.01 125 1 -0.00 0.01 0.02 0.02 0.01 -0.06 0.01 -0.03 0.02 126 1 -0.04 0.02 -0.02 -0.01 -0.02 -0.05 0.03 -0.01 0.00 127 1 0.02 0.01 -0.04 0.02 0.01 -0.03 0.03 -0.03 -0.01 128 1 -0.03 -0.04 0.00 -0.06 -0.00 -0.06 0.01 -0.05 0.01 129 1 0.02 0.03 0.03 0.05 0.01 -0.05 -0.01 -0.03 0.02 130 6 0.04 -0.01 0.06 0.03 0.07 0.12 -0.05 0.19 0.03 131 8 0.05 -0.00 0.07 0.06 0.11 0.12 -0.03 0.26 0.00 132 6 0.05 -0.01 0.05 0.02 0.08 0.15 -0.08 0.20 0.12 133 1 0.08 0.01 0.07 0.09 0.17 0.22 -0.01 0.35 0.22 134 1 0.01 -0.02 0.06 -0.08 0.02 0.22 -0.23 0.10 0.23 135 1 0.05 -0.01 0.00 0.05 0.05 0.04 -0.05 0.15 -0.02 136 7 -0.02 -0.02 0.07 -0.03 -0.03 0.11 0.00 0.05 -0.04 137 1 -0.02 -0.01 0.05 -0.03 -0.03 0.10 0.00 0.04 -0.02 138 1 -0.03 -0.02 0.08 -0.04 -0.05 0.13 0.01 0.04 -0.05 139 6 0.17 0.02 -0.07 -0.07 -0.01 0.08 -0.04 -0.00 -0.02 140 8 0.17 0.04 -0.08 -0.09 -0.03 0.08 -0.04 -0.00 -0.02 141 6 0.23 -0.00 -0.10 -0.09 0.01 0.10 -0.04 -0.01 -0.02 142 1 0.26 -0.01 -0.11 -0.11 0.01 0.11 -0.06 -0.00 -0.02 143 1 0.23 -0.04 -0.09 -0.07 0.04 0.10 -0.03 -0.01 -0.02 144 1 0.24 0.03 -0.11 -0.09 -0.01 0.09 -0.05 -0.03 -0.03 145 7 0.07 -0.03 -0.01 -0.02 0.02 0.07 -0.02 0.01 -0.01 146 1 0.05 -0.03 0.01 -0.02 0.02 0.07 -0.02 0.02 -0.01 147 1 0.09 -0.04 -0.01 -0.02 0.03 0.07 -0.02 0.02 -0.01 148 6 -0.12 -0.01 -0.04 0.04 -0.02 0.07 -0.08 -0.01 -0.02 149 8 -0.13 0.04 -0.03 0.04 -0.05 0.08 -0.08 0.03 -0.03 150 6 -0.15 -0.05 -0.07 0.07 0.01 0.08 -0.12 -0.03 -0.03 151 1 -0.01 0.01 -0.06 -0.00 -0.02 0.08 -0.07 -0.01 -0.03 152 1 -0.18 -0.16 -0.19 0.08 0.08 0.14 -0.12 -0.09 -0.06 153 1 -0.27 -0.01 0.02 0.14 -0.02 0.04 -0.17 -0.01 -0.00 154 7 -0.03 -0.02 0.06 -0.02 -0.03 0.05 -0.02 0.04 -0.00 155 1 -0.04 -0.01 0.05 -0.02 -0.04 0.05 -0.02 0.04 -0.00 156 1 -0.01 -0.02 0.06 -0.03 -0.02 0.07 -0.02 0.05 -0.01 4 5 6 A A A Frequencies -- 23.1452 26.1547 30.9791 Red. masses -- 5.8657 4.5225 5.6246 Frc consts -- 0.0019 0.0018 0.0032 IR Inten -- 1.6400 0.2847 4.7644 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.00 -0.01 0.00 0.04 -0.06 0.07 0.08 -0.04 2 1 0.02 -0.02 0.03 0.00 0.05 -0.07 0.05 0.09 -0.06 3 6 0.01 -0.03 -0.06 -0.02 0.03 -0.04 0.02 0.07 -0.00 4 1 -0.02 -0.03 -0.09 -0.01 0.02 -0.03 0.04 0.06 0.02 5 6 0.02 -0.04 -0.06 -0.03 0.05 -0.04 -0.03 0.08 -0.04 6 1 0.05 -0.04 -0.04 -0.04 0.06 -0.05 -0.06 0.10 -0.06 7 1 0.02 -0.05 -0.08 -0.04 0.06 -0.01 -0.06 0.08 -0.00 8 6 0.00 -0.01 -0.04 -0.02 0.04 -0.05 -0.02 0.09 -0.09 9 1 0.01 -0.01 -0.04 0.01 0.01 -0.11 0.05 0.07 -0.17 10 1 0.00 0.01 -0.03 -0.05 0.09 -0.06 -0.08 0.17 -0.13 11 16 -0.04 -0.02 -0.02 -0.01 -0.01 0.03 -0.01 0.03 0.01 12 6 -0.04 -0.03 -0.02 -0.05 0.03 0.11 -0.04 0.09 0.10 13 1 -0.04 -0.04 -0.04 -0.05 0.03 0.13 -0.04 0.08 0.10 14 1 -0.06 -0.03 -0.01 -0.05 0.01 0.16 -0.04 0.06 0.16 15 1 -0.03 -0.01 -0.02 -0.08 0.09 0.10 -0.06 0.16 0.09 16 6 0.05 -0.08 -0.08 -0.02 0.03 -0.04 -0.00 0.04 0.04 17 8 0.04 -0.11 -0.11 -0.01 0.04 -0.04 -0.01 0.03 0.08 18 7 0.02 -0.01 -0.00 0.01 -0.03 0.01 -0.00 -0.04 -0.01 19 1 -0.00 -0.00 0.00 0.01 -0.03 0.01 0.01 -0.03 -0.01 20 6 -0.01 0.00 0.01 -0.00 -0.02 0.01 0.02 -0.05 -0.03 21 1 -0.00 0.03 0.02 -0.00 -0.01 0.01 0.02 -0.07 -0.03 22 6 -0.05 -0.00 0.01 -0.01 -0.03 0.02 0.03 -0.04 -0.04 23 1 -0.06 -0.03 0.00 -0.01 -0.05 0.03 0.03 -0.01 -0.05 24 1 -0.07 0.01 0.02 -0.03 -0.02 0.02 0.05 -0.05 -0.06 25 16 -0.07 0.02 0.02 0.00 -0.02 0.01 0.02 -0.03 -0.03 26 6 -0.00 -0.02 -0.00 -0.00 -0.02 0.02 0.02 -0.05 -0.03 27 8 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.02 -0.07 -0.04 28 7 0.05 0.01 0.02 0.00 -0.00 0.01 -0.02 -0.06 -0.03 29 1 0.05 0.03 0.00 0.01 0.01 -0.01 -0.03 -0.07 -0.00 30 6 0.02 -0.02 -0.00 -0.02 -0.02 0.01 -0.00 -0.04 -0.01 31 1 0.02 -0.05 0.01 -0.02 -0.03 0.01 0.00 -0.01 -0.02 32 6 -0.00 -0.01 -0.04 -0.03 -0.00 -0.01 0.00 -0.04 0.03 33 1 -0.01 0.02 -0.05 -0.03 0.00 -0.01 -0.01 -0.06 0.04 34 1 -0.02 -0.03 -0.05 -0.05 -0.01 -0.01 0.02 -0.02 0.04 35 16 0.01 0.01 -0.02 -0.03 0.01 -0.02 0.01 -0.03 0.04 36 6 0.01 -0.04 -0.01 -0.02 -0.03 0.01 -0.00 -0.04 -0.00 37 8 0.01 -0.06 -0.02 -0.03 -0.04 0.01 -0.00 -0.03 -0.00 38 7 0.01 -0.03 -0.01 -0.02 -0.02 0.01 0.00 -0.04 -0.00 39 1 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.05 -0.01 40 6 -0.00 -0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.04 0.00 41 1 -0.00 -0.04 -0.03 -0.02 -0.03 0.01 0.01 -0.03 0.01 42 6 -0.02 -0.02 -0.02 -0.01 -0.00 0.00 0.01 -0.05 0.01 43 1 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.03 -0.05 -0.00 44 1 -0.03 -0.03 -0.03 -0.01 -0.00 0.01 0.01 -0.06 0.02 45 6 -0.03 -0.01 -0.02 -0.01 -0.00 -0.02 0.00 -0.03 0.01 46 7 -0.04 -0.01 -0.01 -0.01 -0.01 -0.06 -0.02 -0.03 0.03 47 1 -0.04 -0.02 -0.02 -0.00 -0.01 -0.08 -0.02 -0.04 0.04 48 6 -0.05 -0.00 0.00 -0.01 -0.01 -0.06 -0.03 -0.02 0.04 49 1 -0.06 -0.00 0.01 -0.00 -0.01 -0.09 -0.04 -0.02 0.05 50 7 -0.05 0.01 0.01 -0.01 0.00 -0.03 -0.01 -0.01 0.02 51 6 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 52 1 -0.03 0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.02 53 6 0.01 -0.04 -0.02 -0.01 -0.02 0.03 0.00 -0.03 -0.00 54 8 0.01 -0.04 -0.02 -0.01 -0.01 0.04 0.00 -0.04 -0.00 55 26 -0.04 0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.01 0.01 56 6 -0.00 0.02 0.01 0.01 0.01 0.01 -0.02 0.01 0.02 57 6 -0.02 0.02 0.01 -0.03 -0.02 -0.00 -0.01 0.00 0.01 58 6 -0.05 0.00 0.01 -0.04 -0.01 -0.01 0.02 0.02 0.01 59 6 -0.06 -0.00 0.01 0.04 0.02 0.00 -0.06 0.01 0.00 60 7 -0.02 0.02 0.01 -0.02 -0.01 0.00 -0.02 0.01 0.01 61 6 0.00 0.02 0.01 -0.02 -0.00 0.01 -0.01 0.01 0.02 62 6 0.03 0.03 0.01 -0.02 -0.01 0.01 0.01 0.01 0.02 63 6 0.02 0.02 0.01 -0.03 -0.01 0.01 0.01 0.01 0.02 64 6 -0.01 0.02 0.01 -0.03 -0.01 0.00 -0.00 0.01 0.02 65 6 0.04 0.03 0.01 -0.03 -0.02 0.01 0.04 0.01 0.02 66 6 0.06 0.03 0.01 -0.02 -0.01 0.01 0.01 0.01 0.02 67 6 0.07 0.00 0.02 -0.02 -0.01 -0.00 0.00 0.01 -0.01 68 6 0.07 -0.00 0.03 -0.00 -0.02 -0.02 0.02 0.03 -0.03 69 8 0.06 0.01 0.02 0.02 -0.05 -0.01 0.05 0.00 -0.02 70 8 0.07 -0.02 0.04 -0.01 0.02 -0.04 0.02 0.08 -0.06 71 7 -0.04 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.01 72 6 -0.04 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.01 73 6 -0.05 0.01 0.01 -0.03 -0.02 -0.01 -0.01 -0.00 0.01 74 6 -0.06 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 75 6 -0.05 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.01 0.01 76 6 -0.04 0.02 0.01 -0.03 -0.02 -0.01 -0.03 -0.01 0.00 77 6 -0.06 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.00 78 6 -0.06 0.01 0.01 -0.00 0.00 -0.02 -0.00 0.01 0.01 79 7 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 80 6 -0.05 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.01 81 6 -0.04 0.01 0.01 -0.04 -0.01 -0.01 0.02 0.03 0.01 82 6 -0.03 0.01 0.01 -0.03 0.00 -0.01 -0.01 0.02 0.00 83 6 -0.05 0.00 0.01 -0.00 0.01 -0.00 -0.03 0.01 0.00 84 6 -0.03 0.01 0.01 -0.08 -0.02 -0.02 0.06 0.04 0.01 85 6 -0.01 0.02 0.01 -0.03 0.00 -0.01 -0.02 0.02 0.00 86 6 0.00 0.03 0.03 -0.03 -0.00 -0.01 -0.00 0.06 -0.01 87 7 -0.05 0.00 0.01 0.02 0.01 0.00 -0.04 0.01 0.01 88 6 -0.06 0.00 0.01 0.05 0.03 0.00 -0.06 0.00 0.01 89 6 -0.06 0.00 0.01 0.11 0.05 0.01 -0.08 0.00 0.01 90 6 -0.03 0.01 0.01 0.10 0.04 0.01 -0.06 0.01 0.02 91 6 -0.03 0.01 0.01 0.04 0.02 0.01 -0.04 0.01 0.02 92 6 -0.07 -0.00 0.00 0.16 0.07 0.01 -0.11 -0.01 0.01 93 6 -0.01 0.02 0.01 0.14 0.06 0.02 -0.04 0.01 0.02 94 6 0.02 -0.00 -0.00 0.14 0.05 0.11 -0.00 -0.01 -0.03 95 6 0.05 0.02 -0.01 0.05 0.05 0.07 0.08 -0.00 -0.00 96 8 0.07 0.02 -0.04 0.02 0.08 0.10 0.14 -0.05 -0.01 97 8 0.06 0.04 0.01 0.03 0.03 0.02 0.09 0.05 0.03 98 1 -0.08 0.00 0.01 0.16 0.09 -0.02 -0.11 -0.01 0.02 99 1 -0.07 -0.01 -0.00 0.17 0.06 0.05 -0.11 0.00 -0.01 100 1 -0.07 -0.00 0.01 0.20 0.09 0.02 -0.12 -0.01 0.01 101 1 -0.03 0.00 0.00 -0.12 -0.01 -0.06 0.08 0.02 0.02 102 1 -0.04 0.01 0.02 -0.10 -0.04 0.02 0.07 0.06 -0.00 103 1 -0.01 0.01 0.01 -0.04 -0.00 -0.02 0.06 0.03 0.01 104 1 -0.04 0.02 0.01 -0.04 -0.03 -0.01 -0.02 -0.01 0.00 105 1 -0.04 0.02 0.01 -0.03 -0.00 -0.01 -0.03 -0.03 0.02 106 1 -0.05 0.02 0.01 -0.01 -0.02 -0.00 -0.04 -0.02 -0.01 107 1 0.05 0.02 0.01 -0.01 -0.03 0.01 0.05 0.01 0.01 108 1 0.04 0.02 0.01 -0.05 -0.03 0.01 0.04 0.01 0.01 109 1 0.04 0.03 0.02 -0.03 0.01 -0.00 0.04 0.03 0.03 110 1 0.05 -0.02 -0.01 0.25 0.05 0.12 -0.04 -0.01 -0.03 111 1 0.01 -0.03 0.01 0.11 0.02 0.21 0.00 -0.03 -0.09 112 1 -0.00 0.02 0.03 -0.03 -0.00 -0.01 0.03 0.07 -0.01 113 1 -0.01 0.03 0.05 -0.03 -0.00 -0.01 -0.03 0.09 -0.03 114 1 0.02 0.04 0.03 -0.03 -0.00 -0.01 -0.01 0.06 -0.01 115 1 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.03 -0.00 0.02 116 1 -0.06 0.00 0.00 -0.01 0.01 -0.03 -0.00 0.04 0.04 117 1 -0.06 0.01 0.01 0.01 0.00 -0.02 0.01 0.02 0.01 118 1 0.09 0.01 0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.02 119 1 0.07 -0.01 0.02 -0.03 -0.02 -0.00 -0.01 0.01 -0.01 120 1 0.00 0.04 0.03 0.12 0.06 -0.02 -0.02 0.04 0.05 121 1 -0.03 0.02 0.02 0.20 0.10 0.01 -0.08 0.00 0.03 122 1 0.07 0.04 0.01 -0.01 -0.01 0.02 0.03 0.01 0.03 123 1 0.07 0.04 0.01 -0.03 -0.00 0.02 -0.01 0.01 0.03 124 1 -0.06 -0.00 0.01 0.06 0.03 0.00 -0.07 0.00 0.00 125 1 -0.06 0.00 0.01 -0.05 -0.01 -0.02 0.04 0.02 0.00 126 1 -0.01 0.02 0.01 -0.03 -0.02 -0.00 -0.00 0.00 0.01 127 1 0.02 0.03 0.01 0.02 0.01 0.01 -0.01 0.02 0.02 128 1 0.00 0.02 0.02 -0.02 0.01 -0.01 -0.06 0.01 -0.00 129 1 -0.07 0.00 0.02 -0.02 -0.01 -0.01 0.04 0.02 -0.00 130 6 0.03 0.10 0.04 0.01 0.00 -0.07 0.12 0.06 -0.03 131 8 0.04 0.15 0.02 -0.00 -0.03 -0.06 0.14 0.05 0.01 132 6 0.02 0.13 0.13 0.04 0.02 -0.09 0.14 0.06 -0.08 133 1 0.13 0.29 0.26 -0.04 -0.10 -0.18 0.14 0.02 -0.09 134 1 -0.14 0.01 0.26 0.21 0.08 -0.17 0.15 0.09 -0.10 135 1 0.06 0.09 -0.04 0.01 0.08 0.06 0.13 0.07 -0.07 136 7 0.09 -0.08 -0.05 -0.02 0.03 -0.04 -0.01 0.05 0.03 137 1 0.10 -0.06 -0.03 -0.02 0.03 -0.03 -0.01 0.06 0.01 138 1 0.11 -0.11 -0.06 -0.02 0.03 -0.04 -0.03 0.03 0.06 139 6 0.08 0.00 0.00 0.03 -0.03 0.00 -0.06 -0.05 -0.00 140 8 0.11 0.01 0.00 0.04 -0.02 0.00 -0.09 -0.06 -0.00 141 6 0.11 0.00 0.00 0.05 -0.03 -0.00 -0.10 -0.04 0.00 142 1 0.19 -0.03 -0.02 0.08 -0.04 -0.01 -0.20 -0.01 0.04 143 1 0.05 -0.03 -0.02 0.03 -0.05 -0.01 -0.02 0.01 0.04 144 1 0.12 0.07 0.05 0.06 -0.00 0.01 -0.11 -0.13 -0.06 145 7 0.01 -0.05 -0.02 -0.00 -0.04 0.02 0.01 -0.03 -0.02 146 1 0.01 -0.05 -0.02 -0.01 -0.03 0.02 0.01 -0.03 -0.02 147 1 0.01 -0.06 -0.03 0.00 -0.04 0.01 0.01 -0.01 -0.01 148 6 0.09 -0.02 0.02 0.02 -0.01 0.02 -0.04 -0.05 -0.04 149 8 0.09 -0.06 0.02 0.02 -0.03 0.04 -0.04 -0.03 -0.06 150 6 0.12 0.01 0.03 0.05 -0.00 0.02 -0.06 -0.07 -0.04 151 1 0.11 0.00 0.02 0.04 -0.01 0.02 -0.07 -0.07 -0.04 152 1 0.13 0.05 0.03 0.05 0.03 0.02 -0.06 -0.09 -0.04 153 1 0.16 -0.01 0.02 0.07 -0.01 0.01 -0.08 -0.06 -0.05 154 7 0.01 -0.05 -0.02 -0.01 -0.04 0.04 -0.00 -0.02 0.00 155 1 0.02 -0.05 -0.02 -0.02 -0.05 0.03 -0.00 -0.02 0.00 156 1 0.02 -0.05 -0.02 -0.01 -0.04 0.05 -0.01 -0.02 -0.00 7 8 9 A A A Frequencies -- 33.6374 38.4998 39.5676 Red. masses -- 5.4125 5.8569 4.6247 Frc consts -- 0.0036 0.0051 0.0043 IR Inten -- 1.0881 0.7590 0.2098 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.05 -0.01 -0.03 -0.04 -0.05 0.02 0.03 -0.01 2 1 0.01 0.04 -0.04 -0.03 -0.05 -0.05 0.02 0.03 -0.01 3 6 0.02 0.05 0.02 -0.03 -0.04 -0.05 0.00 0.02 -0.01 4 1 0.06 0.06 0.04 -0.04 -0.05 -0.05 0.00 0.02 -0.01 5 6 -0.02 0.04 -0.03 -0.02 -0.01 -0.02 -0.01 0.02 -0.02 6 1 -0.05 0.03 -0.04 -0.01 0.00 -0.03 -0.02 0.02 -0.03 7 1 -0.03 0.04 -0.00 -0.02 -0.01 -0.02 -0.02 0.02 -0.01 8 6 0.01 0.03 -0.08 -0.03 -0.01 -0.00 -0.01 0.02 -0.05 9 1 0.06 0.01 -0.15 -0.04 -0.02 0.01 0.02 0.01 -0.08 10 1 -0.05 0.10 -0.11 -0.02 -0.02 0.01 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128 1 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.02 0.01 129 1 -0.03 0.01 -0.01 -0.08 -0.02 -0.01 0.06 0.04 0.03 130 6 0.10 0.03 0.03 0.01 0.01 0.01 -0.02 0.03 -0.02 131 8 0.20 0.12 0.09 -0.00 -0.00 -0.00 -0.09 -0.03 -0.08 132 6 0.04 -0.01 0.01 0.01 0.01 0.01 0.00 0.05 -0.00 133 1 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 0.03 -0.02 134 1 0.03 0.01 -0.00 0.06 0.02 -0.00 0.05 0.06 -0.01 135 1 0.04 -0.06 0.04 0.00 0.02 0.06 -0.01 0.08 0.03 136 7 0.05 0.03 -0.08 0.01 -0.03 0.04 0.01 -0.10 0.12 137 1 0.04 0.01 -0.07 0.02 0.00 0.02 0.02 -0.09 0.13 138 1 0.04 0.04 -0.08 0.00 -0.05 0.06 0.03 -0.14 0.12 139 6 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.03 0.04 140 8 -0.01 -0.01 -0.02 -0.07 0.02 -0.01 0.00 0.00 0.04 141 6 0.02 -0.04 -0.03 0.05 -0.03 -0.03 -0.02 0.05 0.07 142 1 -0.03 -0.01 -0.02 -0.21 0.06 0.06 0.14 -0.01 0.03 143 1 0.08 -0.04 -0.00 0.33 0.03 0.11 -0.18 0.03 -0.01 144 1 0.02 -0.07 -0.10 0.08 -0.21 -0.32 -0.03 0.17 0.23 145 7 -0.02 -0.01 0.02 -0.04 -0.03 0.07 0.04 0.03 -0.02 146 1 -0.02 0.00 0.03 -0.05 -0.04 0.07 0.04 0.02 -0.03 147 1 -0.02 -0.01 0.02 -0.03 -0.03 0.07 0.03 0.05 -0.02 148 6 -0.00 -0.03 -0.00 -0.00 0.01 -0.03 0.03 -0.02 -0.06 149 8 0.00 -0.03 -0.01 0.01 0.02 -0.06 0.06 -0.06 -0.13 150 6 -0.00 -0.04 -0.01 -0.02 -0.00 -0.03 0.03 -0.00 -0.05 151 1 0.01 -0.04 -0.01 -0.03 -0.00 -0.03 0.01 -0.00 -0.05 152 1 -0.00 -0.05 -0.02 -0.02 -0.01 -0.02 0.04 0.02 -0.03 153 1 -0.01 -0.03 -0.01 -0.03 0.00 -0.04 0.06 -0.01 -0.06 154 7 -0.01 -0.00 0.05 0.04 -0.06 0.01 -0.04 0.07 0.00 155 1 -0.01 -0.03 0.04 0.04 -0.04 0.02 -0.04 0.08 0.01 156 1 -0.03 0.00 0.07 0.06 -0.07 0.00 -0.06 0.08 -0.02 16 17 18 A A A Frequencies -- 51.3717 52.6287 56.6345 Red. masses -- 3.3427 2.6412 5.3962 Frc consts -- 0.0052 0.0043 0.0102 IR Inten -- 0.5824 1.3248 1.9821 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 -0.00 0.01 -0.02 0.00 -0.06 -0.01 0.00 2 1 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.04 0.01 0.01 3 6 0.02 0.01 0.00 -0.00 -0.02 0.00 -0.06 -0.01 -0.01 4 1 0.03 0.01 0.00 -0.00 -0.03 0.01 -0.08 -0.02 -0.02 5 6 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.05 0.00 0.01 6 1 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.05 0.01 -0.00 7 1 0.01 -0.00 -0.01 -0.02 -0.00 0.02 -0.05 0.01 0.02 8 6 0.01 0.00 -0.02 -0.01 -0.01 -0.00 -0.05 -0.01 0.02 9 1 0.02 0.00 -0.03 0.00 -0.01 -0.02 -0.08 -0.01 0.05 10 1 0.00 0.01 -0.03 -0.02 0.01 -0.01 -0.03 -0.04 0.03 11 16 0.01 -0.00 -0.02 -0.00 -0.02 0.02 -0.04 0.01 -0.01 12 6 0.01 0.00 -0.01 -0.02 -0.01 0.05 -0.00 0.00 -0.05 13 1 0.01 0.00 -0.01 -0.03 -0.01 0.06 -0.01 0.02 -0.06 14 1 0.01 0.00 -0.01 -0.02 -0.01 0.06 0.00 0.01 -0.07 15 1 0.01 0.01 -0.01 -0.04 0.01 0.04 0.01 -0.03 -0.04 16 6 0.01 0.00 0.02 -0.00 -0.03 0.01 -0.04 -0.03 -0.03 17 8 0.01 0.01 0.02 -0.03 -0.08 0.06 -0.06 -0.06 -0.02 18 7 0.00 -0.01 -0.05 -0.02 -0.02 -0.02 -0.03 -0.02 -0.04 19 1 -0.06 -0.01 -0.04 -0.03 -0.02 -0.02 -0.08 -0.04 -0.03 20 6 0.02 -0.00 -0.04 0.02 -0.02 -0.02 -0.01 -0.01 -0.02 21 1 0.03 -0.01 -0.02 0.01 -0.05 -0.02 -0.01 -0.02 -0.02 22 6 0.02 -0.01 -0.03 0.06 -0.02 -0.01 0.01 -0.02 0.00 23 1 0.01 -0.01 -0.04 0.07 0.00 0.00 0.02 -0.02 0.02 24 1 0.02 -0.01 -0.03 0.08 -0.03 -0.01 0.00 -0.02 0.01 25 16 0.00 -0.01 -0.02 0.08 -0.05 -0.03 0.04 -0.05 -0.02 26 6 0.04 0.02 -0.05 0.01 0.02 -0.01 -0.01 0.03 -0.01 27 8 0.05 0.06 -0.02 0.02 0.03 0.00 0.00 0.07 0.01 28 7 0.01 -0.00 0.04 -0.00 0.02 0.01 0.00 -0.02 0.06 29 1 0.03 -0.01 -0.01 -0.01 0.03 0.03 0.00 -0.02 0.06 30 6 -0.00 -0.03 0.02 -0.00 0.01 0.01 0.01 -0.03 0.05 31 1 -0.01 -0.05 0.03 -0.00 0.00 0.01 0.02 -0.04 0.05 32 6 -0.01 -0.03 -0.02 -0.00 0.01 -0.00 0.01 -0.03 0.05 33 1 -0.01 0.01 -0.04 -0.00 0.02 -0.01 0.01 -0.03 0.05 34 1 -0.01 -0.06 -0.05 0.00 0.00 -0.01 0.02 -0.03 0.05 35 16 0.00 -0.03 0.01 -0.00 -0.00 0.01 0.01 -0.03 0.05 36 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.02 0.03 37 8 0.00 -0.04 -0.00 -0.00 0.01 -0.00 0.02 -0.03 0.01 38 7 0.01 0.02 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.02 39 1 0.01 0.03 0.01 -0.01 0.02 0.00 -0.02 0.02 0.04 40 6 0.00 0.03 -0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.00 41 1 0.01 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.01 42 6 -0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.03 0.02 0.00 43 1 -0.02 0.02 -0.01 -0.02 0.02 -0.00 -0.06 0.01 0.01 44 1 -0.01 0.03 -0.02 -0.02 0.02 -0.01 -0.04 0.03 -0.02 45 6 -0.00 0.02 0.00 -0.02 0.01 -0.00 -0.03 0.01 0.02 46 7 -0.00 0.03 0.04 -0.01 0.01 -0.01 -0.03 0.02 0.07 47 1 -0.01 0.04 0.06 -0.01 0.02 -0.02 -0.03 0.03 0.11 48 6 -0.00 0.02 0.04 -0.01 0.01 -0.01 -0.02 0.01 0.06 49 1 -0.00 0.03 0.07 -0.00 0.01 -0.02 -0.02 0.02 0.10 50 7 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.01 51 6 -0.00 0.01 -0.01 -0.02 0.01 0.00 -0.02 -0.00 -0.02 52 1 0.00 0.00 -0.04 -0.02 0.01 0.01 -0.02 -0.01 -0.06 53 6 -0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.03 0.03 -0.01 54 8 0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.03 0.02 -0.02 55 26 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 0.00 56 6 0.02 0.00 -0.01 0.00 -0.00 -0.01 -0.05 -0.01 0.01 57 6 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.02 -0.00 0.01 58 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 59 6 -0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.06 0.03 0.01 60 7 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 61 6 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.03 -0.01 0.01 62 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 63 6 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.04 0.00 0.01 64 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 65 6 -0.02 0.00 -0.01 0.04 0.02 -0.01 0.11 0.01 0.01 66 6 0.00 0.00 -0.01 0.02 0.00 -0.02 0.00 -0.00 -0.00 67 6 0.01 -0.00 -0.01 0.03 -0.01 -0.04 -0.00 -0.01 -0.03 68 6 0.01 -0.01 -0.00 0.02 0.04 -0.04 -0.02 0.08 -0.02 69 8 0.01 -0.02 -0.00 0.02 0.05 -0.04 -0.04 0.16 -0.03 70 8 0.01 -0.01 -0.00 0.02 0.05 -0.04 -0.01 0.06 0.00 71 7 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 72 6 -0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.01 0.00 73 6 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 74 6 -0.01 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 75 6 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 76 6 -0.05 -0.00 -0.01 -0.03 -0.00 0.00 0.02 -0.02 0.00 77 6 0.00 0.01 0.01 0.05 0.02 0.01 0.02 -0.01 -0.02 78 6 -0.02 0.03 0.03 0.03 0.06 0.04 0.02 -0.01 -0.03 79 7 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 80 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 81 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 0.01 -0.01 82 6 -0.02 -0.02 0.00 -0.00 -0.01 0.01 0.02 0.02 -0.00 83 6 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.00 84 6 0.01 -0.00 0.01 0.01 -0.00 0.02 0.04 0.02 -0.01 85 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 86 6 -0.01 -0.01 0.01 -0.00 -0.02 0.02 0.01 0.04 -0.04 87 7 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 88 6 -0.03 -0.02 -0.01 -0.01 -0.01 -0.00 0.05 0.02 0.01 89 6 -0.03 -0.02 -0.01 -0.01 -0.01 -0.00 0.08 0.03 0.01 90 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 91 6 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.03 -0.00 0.00 92 6 -0.06 -0.03 -0.01 -0.02 -0.02 -0.00 0.18 0.07 0.02 93 6 0.03 0.01 0.00 0.02 -0.00 0.00 -0.01 -0.01 -0.02 94 6 0.03 -0.01 0.07 0.01 -0.01 0.05 -0.03 0.01 -0.09 95 6 -0.04 -0.00 0.04 -0.06 0.01 0.01 0.08 -0.05 0.01 96 8 -0.06 0.01 0.07 -0.10 0.05 0.01 0.15 -0.14 0.07 97 8 -0.06 -0.01 -0.01 -0.07 -0.02 -0.01 0.06 -0.00 -0.00 98 1 -0.10 -0.02 0.00 -0.03 -0.01 0.00 0.25 0.05 -0.04 99 1 -0.07 -0.07 -0.03 -0.02 -0.04 -0.01 0.20 0.13 0.08 100 1 -0.04 -0.03 -0.01 -0.00 -0.01 -0.00 0.16 0.06 0.01 101 1 0.01 -0.01 0.01 0.03 0.00 0.04 0.05 0.00 -0.01 102 1 0.01 0.01 0.02 0.02 0.01 -0.01 0.04 0.04 0.00 103 1 0.02 -0.01 0.02 -0.01 -0.01 0.02 0.06 0.02 -0.01 104 1 -0.06 -0.00 -0.02 -0.03 0.00 -0.00 0.03 -0.01 0.01 105 1 -0.06 -0.00 0.01 -0.03 -0.01 0.02 0.03 -0.04 -0.00 106 1 -0.06 -0.00 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 -0.01 107 1 -0.01 -0.00 -0.01 0.04 0.02 -0.02 0.07 0.03 -0.02 108 1 -0.04 -0.00 -0.00 0.05 0.02 -0.01 0.19 0.04 -0.02 109 1 -0.03 0.02 -0.03 0.04 0.02 0.01 0.13 -0.04 0.08 110 1 0.11 -0.01 0.07 0.09 -0.02 0.05 -0.20 0.06 -0.07 111 1 0.01 -0.02 0.14 -0.01 -0.02 0.14 0.01 0.05 -0.25 112 1 0.00 -0.00 0.01 -0.01 -0.03 0.02 0.05 0.06 -0.02 113 1 -0.01 -0.00 0.01 0.00 -0.03 0.03 -0.00 0.07 -0.07 114 1 -0.00 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.03 -0.03 115 1 -0.05 0.02 0.03 -0.02 0.04 0.03 0.02 -0.02 -0.02 116 1 -0.02 0.04 0.05 0.02 0.10 0.06 0.02 0.00 -0.03 117 1 -0.01 0.03 0.04 0.07 0.07 0.04 0.04 -0.01 -0.04 118 1 0.01 0.00 -0.00 0.03 -0.02 -0.08 -0.01 -0.03 -0.10 119 1 0.01 0.00 -0.01 0.03 -0.04 -0.02 0.01 -0.05 0.01 120 1 0.01 0.00 -0.03 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 121 1 0.06 0.03 -0.01 0.05 0.02 -0.00 -0.04 -0.05 -0.02 122 1 0.00 0.00 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.00 123 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 124 1 -0.06 -0.03 -0.01 -0.02 -0.02 0.00 0.10 0.05 0.01 125 1 0.02 0.01 0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 126 1 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 0.01 127 1 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.05 -0.01 0.01 128 1 -0.02 -0.02 0.00 0.01 -0.01 0.01 -0.04 -0.01 -0.01 129 1 0.03 0.02 0.02 0.10 0.04 0.02 0.02 -0.00 -0.03 130 6 0.02 0.01 -0.00 0.02 0.00 0.01 -0.06 0.00 0.00 131 8 0.03 0.01 0.00 0.04 0.02 0.03 -0.08 -0.02 -0.01 132 6 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.02 0.03 0.03 133 1 -0.03 -0.04 -0.05 -0.00 -0.01 0.01 0.05 0.09 0.09 134 1 0.07 0.03 -0.04 0.02 -0.00 0.01 -0.08 -0.02 0.09 135 1 0.00 0.01 0.05 0.01 -0.01 0.03 -0.01 0.04 -0.05 136 7 -0.00 -0.00 0.02 0.02 -0.00 -0.02 -0.00 0.00 -0.06 137 1 -0.00 -0.01 0.02 0.03 0.02 -0.04 0.01 0.03 -0.05 138 1 -0.01 -0.01 0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.06 139 6 0.01 -0.00 -0.05 -0.02 -0.02 -0.01 -0.00 -0.01 -0.06 140 8 0.09 0.00 -0.04 -0.01 -0.02 -0.01 0.06 0.01 -0.06 141 6 -0.10 -0.02 -0.07 -0.01 -0.00 0.01 -0.05 -0.03 -0.08 142 1 -0.49 0.12 0.03 0.42 -0.15 -0.14 0.02 -0.04 -0.14 143 1 0.22 0.10 0.08 -0.43 -0.13 -0.19 -0.15 -0.07 -0.13 144 1 -0.11 -0.36 -0.37 -0.03 0.32 0.41 -0.06 -0.00 0.01 145 7 0.04 -0.02 -0.08 0.01 0.02 -0.01 -0.00 0.00 -0.04 146 1 0.05 0.00 -0.08 0.01 0.03 -0.01 -0.00 0.02 -0.04 147 1 0.04 -0.03 -0.10 0.01 0.01 -0.02 -0.01 -0.02 -0.06 148 6 0.01 0.01 0.11 0.01 0.00 -0.01 0.00 -0.02 0.07 149 8 -0.02 0.02 0.18 0.02 -0.01 -0.02 -0.00 -0.02 0.08 150 6 0.04 0.02 0.09 0.01 0.01 0.00 0.01 -0.02 0.06 151 1 0.05 0.00 0.09 0.00 0.01 -0.00 0.06 -0.01 0.06 152 1 0.04 0.04 0.07 0.02 0.02 0.01 0.00 -0.05 0.01 153 1 0.06 0.01 0.08 0.03 0.01 -0.01 -0.02 -0.02 0.08 154 7 -0.02 0.05 -0.01 -0.01 0.02 -0.01 -0.03 0.05 -0.02 155 1 -0.01 0.04 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.01 156 1 -0.02 0.05 -0.01 -0.02 0.02 -0.01 -0.05 0.05 -0.02 19 20 21 A A A Frequencies -- 58.3571 60.6687 63.7297 Red. masses -- 4.2570 4.5269 4.4097 Frc consts -- 0.0085 0.0098 0.0106 IR Inten -- 2.9728 3.7339 6.0019 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 -0.00 0.04 0.02 0.00 -0.06 -0.02 0.01 2 1 0.00 -0.01 -0.00 0.03 0.01 -0.00 -0.03 0.01 0.01 3 6 -0.01 -0.03 -0.01 0.03 0.01 -0.00 -0.06 -0.01 0.01 4 1 -0.02 -0.04 -0.01 0.04 0.02 -0.00 -0.09 -0.05 0.02 5 6 -0.04 -0.01 -0.02 0.01 -0.01 -0.03 -0.05 0.03 0.06 6 1 -0.05 0.00 -0.03 0.01 -0.02 -0.02 -0.05 0.07 0.03 7 1 -0.06 -0.01 0.00 0.00 -0.02 -0.04 -0.04 0.05 0.09 8 6 -0.03 -0.00 -0.04 0.01 0.01 -0.05 -0.04 -0.00 0.08 9 1 0.01 -0.02 -0.09 0.04 0.01 -0.08 -0.07 -0.01 0.10 10 1 -0.07 0.05 -0.06 -0.01 0.04 -0.07 -0.02 -0.03 0.09 11 16 -0.02 -0.05 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.06 12 6 -0.07 -0.00 0.12 -0.01 0.00 -0.00 -0.01 0.02 0.07 13 1 -0.07 -0.02 0.14 -0.01 -0.01 -0.01 -0.01 0.04 0.10 14 1 -0.08 -0.03 0.17 -0.03 -0.00 0.02 0.03 0.02 0.06 15 1 -0.10 0.06 0.11 -0.01 0.03 -0.00 -0.03 0.00 0.06 16 6 -0.01 -0.07 0.01 0.01 -0.01 0.03 -0.02 -0.02 -0.03 17 8 -0.04 -0.12 0.05 0.02 -0.00 0.03 -0.07 -0.11 0.04 18 7 -0.03 0.03 0.02 0.03 0.00 -0.02 0.06 0.03 -0.01 19 1 -0.11 0.05 0.04 0.12 -0.02 -0.03 0.16 0.07 -0.03 20 6 0.01 0.02 0.02 -0.00 0.02 -0.01 0.02 0.02 -0.05 21 1 0.01 -0.00 0.04 -0.00 0.05 -0.02 0.00 0.02 -0.08 22 6 0.00 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.08 23 1 0.00 0.03 0.00 -0.01 -0.02 0.02 0.02 0.07 -0.11 24 1 0.01 0.02 0.00 -0.03 0.01 0.02 0.06 0.02 -0.09 25 16 0.00 0.03 0.01 -0.00 0.00 0.00 -0.02 0.03 -0.05 26 6 0.03 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.03 27 8 0.05 0.02 0.01 -0.02 -0.02 -0.01 -0.04 -0.05 -0.06 28 7 -0.01 -0.01 0.01 0.02 -0.04 0.01 -0.01 0.01 -0.01 29 1 -0.03 0.01 0.07 0.03 -0.06 -0.03 -0.00 0.02 -0.02 30 6 0.00 0.01 0.02 0.02 -0.04 0.01 -0.02 -0.01 -0.02 31 1 0.00 0.01 0.02 0.01 -0.05 0.01 -0.01 -0.02 -0.01 32 6 0.01 -0.00 0.04 0.02 -0.05 -0.00 -0.02 -0.00 -0.03 33 1 0.01 -0.02 0.04 0.01 -0.03 -0.01 -0.03 0.02 -0.04 34 1 0.01 0.01 0.05 0.02 -0.06 -0.01 -0.02 -0.02 -0.05 35 16 0.00 -0.00 0.02 0.03 -0.04 0.01 -0.02 -0.01 -0.01 36 6 0.00 0.01 0.02 0.02 -0.03 0.00 -0.02 -0.01 -0.03 37 8 0.01 0.03 0.02 0.03 -0.04 -0.00 -0.02 -0.01 -0.03 38 7 -0.01 -0.00 0.02 0.03 -0.01 0.00 -0.02 0.00 -0.03 39 1 -0.00 -0.00 0.02 0.01 -0.02 0.01 -0.02 -0.01 -0.03 40 6 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.02 41 1 0.01 0.02 0.02 0.03 -0.00 -0.01 -0.01 0.01 -0.02 42 6 -0.01 0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.02 43 1 -0.01 -0.00 0.02 0.00 -0.02 -0.00 -0.00 -0.01 -0.03 44 1 -0.01 -0.00 0.02 0.01 -0.02 -0.01 0.01 0.01 -0.01 45 6 -0.01 0.00 0.02 0.00 -0.00 0.03 0.01 -0.00 -0.02 46 7 -0.02 0.01 0.05 -0.03 0.02 0.19 0.01 0.01 0.03 47 1 -0.02 0.01 0.07 -0.05 0.03 0.29 0.00 0.01 0.06 48 6 -0.01 0.01 0.03 -0.04 0.03 0.18 0.01 0.00 0.03 49 1 -0.02 0.01 0.04 -0.06 0.04 0.28 0.01 0.01 0.07 50 7 -0.01 0.00 -0.01 -0.00 0.01 0.03 0.02 -0.01 -0.01 51 6 -0.00 0.00 -0.01 0.02 -0.01 -0.07 0.02 -0.01 -0.04 52 1 0.00 -0.00 -0.04 0.05 -0.03 -0.18 0.02 -0.02 -0.08 53 6 -0.01 0.02 -0.00 0.02 -0.00 -0.01 -0.02 0.02 -0.02 54 8 -0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.02 0.02 -0.01 55 26 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 56 6 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 57 6 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 58 6 -0.00 -0.00 -0.02 -0.02 0.00 -0.01 0.04 0.01 0.00 59 6 0.04 0.02 -0.00 0.04 0.02 -0.00 -0.00 -0.01 -0.00 60 7 -0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 61 6 -0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 62 6 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 63 6 -0.02 -0.01 0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.00 64 6 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 65 6 -0.02 -0.02 0.00 -0.05 -0.01 -0.00 -0.04 -0.01 -0.01 66 6 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.00 0.00 67 6 -0.00 -0.02 -0.00 -0.00 0.00 0.02 0.03 -0.02 -0.01 68 6 0.02 -0.03 -0.01 0.01 -0.04 0.01 0.04 0.01 -0.02 69 8 0.03 -0.07 -0.01 0.03 -0.09 0.02 0.06 -0.09 -0.00 70 8 0.01 0.01 -0.03 0.01 -0.03 -0.01 0.03 0.14 -0.04 71 7 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 72 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 73 6 0.03 -0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 74 6 0.02 -0.00 -0.01 -0.01 0.00 -0.01 0.04 0.01 0.00 75 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.03 0.01 0.00 76 6 0.07 0.00 -0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 77 6 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.00 78 6 0.03 -0.03 -0.04 -0.00 0.00 -0.02 -0.01 -0.01 0.04 79 7 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.02 -0.00 0.00 80 6 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.03 -0.00 0.00 81 6 0.02 0.01 -0.02 -0.03 0.00 -0.01 0.02 -0.00 -0.00 82 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 83 6 0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.00 84 6 0.03 0.01 -0.02 -0.07 -0.01 -0.00 0.03 -0.00 -0.00 85 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 86 6 0.00 0.03 -0.04 0.01 0.04 -0.00 -0.02 -0.01 -0.02 87 7 0.01 0.01 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 88 6 0.03 0.02 0.00 0.03 0.02 -0.00 0.01 -0.01 0.00 89 6 0.04 0.03 0.00 0.05 0.03 0.00 0.00 -0.01 -0.00 90 6 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 91 6 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 92 6 0.08 0.05 0.01 0.09 0.05 0.00 -0.01 -0.02 -0.00 93 6 -0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.01 94 6 -0.05 0.02 -0.04 -0.05 0.02 -0.04 0.00 -0.01 -0.00 95 6 -0.05 0.04 -0.05 -0.05 0.04 -0.05 0.01 -0.03 0.02 96 8 -0.08 0.09 -0.13 -0.08 0.08 -0.11 0.02 -0.05 0.05 97 8 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.00 98 1 0.12 0.04 -0.02 0.13 0.04 -0.02 -0.02 -0.01 0.01 99 1 0.09 0.08 0.03 0.11 0.08 0.04 -0.01 -0.03 -0.01 100 1 0.07 0.04 0.01 0.09 0.05 0.01 -0.00 -0.02 -0.00 101 1 0.04 0.00 -0.02 -0.15 -0.01 -0.10 0.06 -0.00 0.03 102 1 0.03 0.02 -0.03 -0.12 -0.03 0.11 0.05 0.01 -0.04 103 1 0.03 0.01 -0.02 0.04 0.01 -0.01 -0.00 -0.01 -0.00 104 1 0.08 0.00 0.02 -0.02 -0.01 -0.01 0.04 0.03 0.00 105 1 0.08 0.00 -0.03 -0.01 0.02 -0.01 0.03 -0.03 0.01 106 1 0.08 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 107 1 -0.00 -0.03 0.01 -0.02 -0.02 0.01 0.01 -0.03 0.00 108 1 -0.04 -0.03 0.01 -0.08 -0.02 0.01 -0.10 -0.03 0.01 109 1 -0.03 0.00 -0.01 -0.05 0.02 -0.03 -0.05 0.05 -0.04 110 1 -0.07 0.00 -0.05 -0.07 0.01 -0.05 -0.02 0.01 0.00 111 1 -0.04 0.04 -0.05 -0.04 0.05 -0.05 0.01 0.00 -0.02 112 1 0.02 0.04 -0.04 0.04 0.06 0.01 -0.02 -0.02 -0.02 113 1 -0.00 0.04 -0.06 -0.01 0.07 -0.02 -0.01 -0.02 -0.01 114 1 -0.01 0.02 -0.04 0.01 0.03 -0.00 -0.02 -0.00 -0.02 115 1 0.06 -0.02 -0.04 0.01 0.00 -0.02 -0.04 -0.02 0.03 116 1 0.03 -0.05 -0.07 -0.00 -0.00 -0.03 0.00 -0.02 0.07 117 1 0.02 -0.03 -0.05 0.00 0.00 -0.02 -0.03 -0.02 0.04 118 1 0.00 -0.02 0.00 0.00 0.02 0.05 0.04 -0.03 -0.04 119 1 -0.01 -0.02 -0.01 -0.01 0.02 -0.00 0.03 -0.04 0.00 120 1 -0.02 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.01 121 1 -0.06 -0.02 0.01 -0.04 -0.02 0.00 0.01 -0.01 -0.01 122 1 0.01 -0.01 0.01 -0.01 -0.00 0.01 0.03 0.00 0.00 123 1 -0.01 -0.00 0.01 0.00 0.01 0.00 0.02 0.01 0.00 124 1 0.06 0.04 -0.00 0.06 0.03 0.00 -0.01 -0.01 -0.00 125 1 0.00 -0.00 -0.02 -0.03 -0.00 -0.01 0.05 0.01 0.01 126 1 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 127 1 -0.02 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 128 1 -0.02 0.01 -0.02 -0.04 -0.01 -0.01 -0.02 -0.01 -0.00 129 1 -0.02 -0.02 -0.02 -0.02 0.00 -0.01 0.04 0.01 0.01 130 6 0.01 -0.00 0.00 0.03 0.01 -0.01 -0.03 0.00 0.02 131 8 0.02 0.01 0.01 0.03 0.01 -0.01 -0.03 -0.00 0.03 132 6 -0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.04 133 1 0.02 0.03 0.03 -0.01 -0.01 -0.02 0.04 0.06 0.08 134 1 -0.05 -0.02 0.03 -0.02 -0.00 -0.03 -0.05 -0.02 0.08 135 1 0.01 -0.03 -0.04 0.01 -0.04 -0.02 0.00 0.02 -0.02 136 7 0.02 -0.04 -0.01 -0.01 -0.04 0.06 0.06 0.07 -0.13 137 1 0.03 -0.02 -0.02 -0.01 -0.04 0.05 0.07 0.10 -0.12 138 1 0.01 -0.08 0.02 -0.02 -0.05 0.07 0.06 0.04 -0.12 139 6 0.03 0.02 0.06 -0.03 0.01 -0.06 0.02 0.02 0.02 140 8 0.16 0.01 0.07 -0.16 0.03 -0.08 -0.12 -0.04 0.02 141 6 -0.09 0.03 0.06 0.09 -0.00 -0.08 0.17 0.06 0.07 142 1 -0.42 0.14 0.15 0.34 -0.09 -0.15 -0.01 0.07 0.22 143 1 0.15 0.15 0.17 -0.08 -0.12 -0.15 0.41 0.13 0.19 144 1 -0.11 -0.26 -0.16 0.12 0.22 0.07 0.21 -0.01 -0.18 145 7 0.03 -0.01 -0.04 -0.02 0.05 0.04 -0.01 -0.00 0.01 146 1 0.04 -0.00 -0.05 -0.02 0.03 0.03 -0.02 -0.02 0.01 147 1 0.02 0.00 -0.04 -0.02 0.05 0.04 0.00 0.01 0.02 148 6 -0.00 -0.02 -0.04 -0.00 -0.02 0.05 0.00 0.01 0.03 149 8 0.02 -0.03 -0.10 -0.02 0.00 0.10 -0.00 -0.00 0.05 150 6 -0.02 -0.02 -0.02 0.00 -0.03 0.03 0.02 0.03 0.04 151 1 0.06 0.04 -0.02 -0.03 -0.07 0.03 -0.13 -0.04 0.04 152 1 -0.04 -0.09 -0.09 0.01 -0.00 0.06 0.05 0.15 0.17 153 1 -0.09 -0.01 0.05 0.03 -0.03 -0.01 0.14 0.00 -0.06 154 7 -0.04 0.07 -0.00 0.03 -0.01 -0.01 -0.03 0.02 -0.01 155 1 -0.04 0.08 0.00 0.04 -0.02 -0.01 -0.03 0.02 -0.01 156 1 -0.06 0.08 -0.02 0.03 -0.01 -0.01 -0.04 0.03 -0.01 22 23 24 A A A Frequencies -- 64.6384 67.0687 67.9391 Red. masses -- 5.1323 4.6601 4.5332 Frc consts -- 0.0126 0.0124 0.0123 IR Inten -- 1.2858 3.3166 0.8695 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.04 0.01 -0.04 -0.04 0.01 0.01 0.02 -0.00 2 1 0.01 0.07 0.00 -0.03 -0.03 0.01 0.01 0.02 -0.01 3 6 -0.02 0.03 0.01 -0.01 -0.01 0.02 0.01 0.02 0.00 4 1 -0.03 0.03 0.01 -0.03 -0.03 0.03 0.02 0.03 0.00 5 6 -0.02 0.03 0.01 0.02 0.01 0.07 0.01 -0.00 -0.01 6 1 -0.02 0.04 0.01 0.02 0.03 0.06 0.01 -0.02 0.00 7 1 -0.02 0.04 0.02 0.04 0.03 0.08 0.02 -0.01 -0.03 8 6 -0.02 0.02 0.02 0.02 -0.02 0.10 0.01 -0.00 -0.01 9 1 -0.06 0.04 0.08 -0.01 -0.03 0.12 -0.00 0.01 0.01 10 1 0.01 -0.04 0.03 0.04 -0.04 0.12 0.02 -0.02 -0.01 11 16 -0.01 0.08 -0.06 0.03 -0.02 0.09 -0.00 0.02 -0.05 12 6 0.09 0.04 -0.18 -0.04 -0.03 0.14 0.04 -0.00 -0.11 13 1 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0.02 0.02 -0.04 95 6 -0.02 0.01 -0.04 -0.00 -0.00 -0.03 0.01 0.00 -0.03 96 8 -0.04 0.02 -0.04 -0.01 0.01 -0.04 0.03 -0.03 0.02 97 8 -0.04 0.00 -0.06 0.01 -0.02 -0.01 -0.02 0.02 -0.07 98 1 -0.05 -0.04 -0.00 0.06 0.02 -0.02 0.03 0.04 -0.02 99 1 -0.04 -0.05 -0.03 0.06 0.00 0.02 0.06 -0.04 0.04 100 1 -0.03 -0.04 -0.02 0.08 0.02 -0.00 0.11 0.03 -0.00 101 1 -0.09 0.01 -0.00 0.02 -0.02 0.01 0.27 0.02 0.16 102 1 -0.07 -0.04 0.06 0.02 0.01 -0.01 0.22 0.10 -0.19 103 1 -0.03 -0.01 0.03 0.01 -0.01 -0.00 -0.04 0.01 0.02 104 1 0.25 0.13 0.09 -0.07 -0.06 -0.03 0.16 0.14 0.06 105 1 0.24 -0.09 -0.01 -0.06 0.06 -0.02 0.14 -0.06 0.01 106 1 0.06 0.04 0.01 0.03 -0.01 0.00 -0.02 0.06 0.02 107 1 -0.05 0.02 -0.02 -0.00 -0.01 0.01 -0.01 0.02 0.00 108 1 -0.05 0.02 -0.01 0.06 -0.01 -0.01 -0.06 0.02 0.01 109 1 -0.05 0.01 -0.04 0.03 -0.06 0.02 -0.03 0.04 -0.04 110 1 0.11 -0.05 -0.00 -0.05 0.01 -0.04 -0.01 0.03 -0.03 111 1 0.00 -0.05 0.08 0.00 0.03 -0.07 0.02 0.03 -0.05 112 1 -0.02 -0.06 0.06 0.02 0.04 -0.02 -0.02 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-0.00 -0.01 131 8 0.02 -0.02 0.03 0.00 0.01 -0.00 -0.05 0.02 -0.05 132 6 0.04 0.00 -0.05 -0.04 -0.02 -0.06 -0.08 -0.02 0.02 133 1 -0.02 -0.10 -0.13 -0.12 -0.11 -0.14 -0.08 0.04 0.05 134 1 0.15 0.08 -0.13 0.05 0.05 -0.14 -0.14 -0.05 0.05 135 1 0.02 0.03 0.05 -0.06 -0.02 0.05 -0.07 -0.06 -0.01 136 7 0.11 0.02 -0.05 0.09 0.16 -0.13 0.02 0.12 -0.08 137 1 0.12 0.02 0.01 0.08 0.12 -0.08 0.01 0.08 -0.08 138 1 0.13 -0.02 -0.04 0.06 0.10 -0.07 -0.03 0.08 -0.01 139 6 0.01 -0.03 -0.03 -0.02 0.00 -0.01 -0.00 -0.02 -0.01 140 8 0.07 0.01 -0.03 -0.06 -0.01 -0.01 0.02 0.01 -0.01 141 6 -0.02 -0.06 -0.06 -0.02 0.01 0.00 -0.02 -0.05 -0.04 142 1 -0.01 -0.04 -0.11 0.02 -0.01 -0.01 0.02 -0.04 -0.09 143 1 -0.06 -0.09 -0.08 -0.06 0.00 -0.02 -0.07 -0.08 -0.06 144 1 -0.03 -0.06 -0.04 -0.02 0.04 0.04 -0.03 -0.03 -0.00 145 7 -0.08 -0.04 0.04 0.07 -0.06 -0.07 -0.04 -0.02 0.05 146 1 -0.08 -0.03 0.04 0.07 -0.05 -0.07 -0.03 -0.05 0.03 147 1 -0.07 -0.04 0.04 0.07 -0.09 -0.09 -0.04 -0.04 0.04 148 6 0.01 -0.00 0.01 -0.01 0.02 0.02 -0.00 -0.00 -0.00 149 8 -0.00 0.01 0.03 0.04 -0.05 -0.10 -0.03 0.02 0.07 150 6 0.02 -0.02 -0.02 -0.04 0.07 0.11 0.03 -0.01 -0.04 151 1 0.14 0.03 -0.02 -0.28 0.01 0.10 0.15 0.03 -0.04 152 1 -0.01 -0.09 -0.14 0.01 0.21 0.34 0.00 -0.07 -0.16 153 1 -0.07 0.00 0.06 0.13 0.03 -0.02 -0.05 0.00 0.03 154 7 0.00 0.00 -0.02 0.04 -0.06 -0.01 -0.09 0.09 -0.02 155 1 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.08 0.10 -0.02 156 1 -0.01 0.01 -0.02 0.11 -0.09 -0.04 -0.13 0.11 -0.06 31 32 33 A A A Frequencies -- 91.0344 92.6799 96.4234 Red. masses -- 4.2128 3.9980 3.6218 Frc consts -- 0.0206 0.0202 0.0198 IR Inten -- 0.1558 0.6469 0.9617 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.00 0.02 0.00 0.01 -0.06 -0.01 -0.01 2 1 0.00 0.01 0.00 0.01 -0.01 0.01 -0.05 0.01 -0.02 3 6 0.02 0.02 0.00 0.04 0.02 0.00 -0.06 0.00 0.01 4 1 0.03 0.03 0.00 0.06 0.04 0.00 -0.07 -0.01 0.02 5 6 0.03 -0.00 -0.00 0.06 -0.01 -0.01 -0.07 0.02 0.02 6 1 0.04 -0.01 0.01 0.07 -0.04 0.02 -0.08 0.03 -0.00 7 1 0.04 -0.00 -0.02 0.07 -0.02 -0.04 -0.07 0.03 0.04 8 6 0.02 0.00 0.00 0.05 -0.01 0.00 -0.05 -0.01 0.01 9 1 0.02 0.01 0.02 0.05 -0.00 0.00 -0.07 -0.01 0.02 10 1 0.03 -0.00 0.01 0.05 0.00 0.00 -0.04 -0.03 0.01 11 16 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.03 0.00 -0.00 12 6 -0.00 -0.01 -0.03 -0.01 -0.03 0.01 -0.01 0.00 -0.01 13 1 0.00 -0.02 -0.02 -0.00 -0.04 0.02 -0.02 0.02 -0.00 14 1 -0.00 -0.00 -0.05 -0.01 -0.02 -0.00 0.01 0.01 -0.02 15 1 -0.00 -0.03 -0.03 -0.02 -0.03 -0.00 -0.02 -0.01 -0.02 16 6 0.01 0.04 0.01 0.02 0.04 0.01 -0.05 0.00 -0.01 17 8 -0.00 0.02 0.04 0.01 0.03 0.07 -0.04 0.02 -0.05 18 7 0.01 0.00 0.01 -0.02 0.06 -0.02 0.02 0.00 0.01 19 1 0.03 0.01 0.00 -0.01 0.08 -0.03 0.03 0.00 0.00 20 6 0.02 0.00 0.01 -0.01 0.04 -0.05 0.02 -0.00 0.00 21 1 0.03 0.00 0.03 -0.02 0.01 -0.06 0.03 0.00 0.01 22 6 0.00 -0.01 0.02 0.03 0.05 -0.07 0.01 -0.00 0.00 23 1 0.00 -0.03 0.02 0.02 0.10 -0.08 0.00 -0.01 -0.01 24 1 -0.01 0.00 0.03 0.07 0.04 -0.07 0.01 -0.00 0.00 25 16 0.01 -0.01 0.01 0.01 -0.00 -0.06 -0.01 0.00 0.01 26 6 0.05 0.02 -0.01 -0.02 0.01 -0.04 0.03 -0.01 -0.00 27 8 0.08 0.08 0.03 -0.01 -0.12 -0.11 0.05 -0.10 -0.04 28 7 0.03 -0.05 0.01 0.02 0.00 0.05 0.01 -0.01 -0.00 29 1 0.04 -0.10 -0.02 0.02 -0.00 0.06 0.01 -0.01 -0.01 30 6 0.05 -0.01 0.05 0.02 0.01 0.06 0.00 -0.01 -0.00 31 1 0.09 0.05 0.01 0.01 0.02 0.06 -0.01 -0.01 0.00 32 6 0.03 0.03 0.16 0.03 0.00 0.06 -0.00 -0.01 -0.02 33 1 0.07 -0.11 0.22 0.05 -0.02 0.06 0.00 0.00 -0.03 34 1 -0.01 0.13 0.29 0.03 0.02 0.08 -0.01 -0.02 -0.03 35 16 -0.01 0.10 -0.03 0.01 -0.01 0.02 0.00 -0.01 -0.02 36 6 0.01 -0.06 0.03 0.03 0.03 0.06 0.01 0.01 0.01 37 8 0.01 -0.11 0.01 0.06 0.08 0.05 0.01 0.02 0.01 38 7 -0.01 -0.02 0.02 -0.01 -0.02 0.06 0.01 0.01 0.01 39 1 -0.00 0.03 0.06 -0.03 -0.05 0.06 -0.00 -0.01 0.01 40 6 -0.02 0.01 -0.03 -0.01 -0.02 0.04 0.01 0.01 -0.00 41 1 0.01 -0.01 -0.06 0.01 -0.01 0.04 0.02 0.01 -0.01 42 6 -0.06 0.05 -0.04 -0.04 -0.02 0.05 -0.01 0.02 -0.01 43 1 -0.10 0.06 -0.00 -0.05 -0.01 0.06 -0.01 0.03 0.00 44 1 -0.07 0.07 -0.08 -0.04 -0.02 0.03 -0.02 0.02 -0.02 45 6 -0.05 0.04 -0.03 -0.03 -0.02 0.04 -0.02 0.03 -0.01 46 7 -0.04 0.05 0.01 -0.02 -0.03 -0.02 -0.02 0.03 -0.01 47 1 -0.04 0.07 0.03 -0.02 -0.04 -0.03 -0.02 0.03 -0.01 48 6 -0.03 0.04 0.02 -0.02 -0.03 -0.04 -0.02 0.03 -0.01 49 1 -0.02 0.04 0.04 -0.02 -0.04 -0.09 -0.02 0.03 -0.01 50 7 -0.03 0.02 -0.02 -0.03 -0.02 -0.01 -0.02 0.03 -0.01 51 6 -0.05 0.02 -0.05 -0.03 -0.02 0.04 -0.02 0.03 -0.01 52 1 -0.05 0.01 -0.07 -0.03 -0.01 0.07 -0.02 0.03 -0.01 53 6 -0.03 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.00 54 8 -0.02 0.02 -0.02 -0.08 0.00 0.00 0.00 0.02 0.00 55 26 -0.03 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.00 -0.01 56 6 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 0.01 -0.01 57 6 -0.02 -0.01 -0.00 -0.03 -0.02 -0.01 0.02 -0.00 -0.01 58 6 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.00 59 6 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.00 60 7 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.01 61 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.02 0.02 -0.00 62 6 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 0.05 0.01 0.02 63 6 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 0.09 0.00 0.01 64 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.04 0.00 -0.01 65 6 0.02 -0.01 0.00 0.02 -0.02 -0.00 0.15 -0.03 0.02 66 6 0.02 -0.01 0.01 0.02 -0.02 -0.01 0.00 0.01 0.06 67 6 0.02 -0.01 0.02 0.03 -0.04 -0.01 -0.03 0.11 0.11 68 6 0.01 -0.01 0.02 0.01 -0.02 0.01 0.01 0.01 0.08 69 8 0.00 0.00 0.02 -0.01 0.01 -0.00 0.06 -0.06 0.11 70 8 0.01 -0.03 0.03 0.02 -0.03 0.02 -0.00 0.02 0.03 71 7 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 72 6 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 73 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 74 6 -0.02 -0.01 -0.02 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 75 6 -0.04 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.02 -0.01 76 6 -0.00 -0.01 -0.01 -0.05 -0.02 -0.02 -0.02 0.00 -0.01 77 6 -0.01 -0.01 -0.03 0.03 0.01 -0.00 -0.00 -0.00 0.01 78 6 0.04 -0.02 -0.08 -0.02 0.03 0.05 -0.01 0.02 0.02 79 7 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.02 -0.00 80 6 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.01 -0.02 -0.00 81 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 82 6 0.06 0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 -0.00 83 6 0.03 0.01 -0.00 0.01 0.01 -0.01 -0.03 -0.02 -0.00 84 6 -0.02 -0.01 0.00 -0.07 -0.02 -0.01 0.06 -0.00 -0.01 85 6 0.08 0.00 0.02 0.01 0.01 -0.01 0.00 -0.02 -0.00 86 6 0.04 -0.13 0.06 0.02 0.02 -0.02 -0.00 -0.03 0.01 87 7 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 88 6 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 89 6 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 0.02 -0.01 -0.00 90 6 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 0.02 -0.00 -0.01 91 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 0.01 -0.01 92 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.04 -0.02 -0.00 93 6 -0.00 -0.00 0.01 -0.02 0.00 0.02 0.03 -0.01 -0.04 94 6 0.01 -0.02 0.02 0.00 -0.01 0.03 0.01 0.00 -0.04 95 6 0.01 -0.00 0.01 0.02 -0.00 0.03 -0.02 -0.01 -0.05 96 8 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.02 97 8 0.02 -0.00 0.02 0.03 -0.01 0.06 -0.03 -0.01 -0.08 98 1 -0.01 -0.03 0.00 0.05 -0.02 -0.01 -0.04 0.04 -0.02 99 1 -0.03 0.02 -0.02 0.00 0.08 -0.01 0.03 -0.12 0.03 100 1 -0.06 -0.02 -0.01 -0.06 -0.00 -0.00 0.14 0.02 -0.01 101 1 -0.01 0.03 0.05 -0.21 -0.02 -0.17 0.16 -0.01 0.10 102 1 -0.00 -0.04 -0.04 -0.17 -0.05 0.18 0.13 0.04 -0.14 103 1 -0.09 -0.02 0.01 0.10 0.02 -0.02 -0.05 -0.02 -0.00 104 1 -0.06 -0.08 -0.01 -0.03 0.00 -0.03 -0.02 0.01 -0.02 105 1 -0.03 0.08 -0.03 -0.05 -0.06 0.01 -0.02 -0.00 -0.01 106 1 0.09 -0.02 0.02 -0.09 -0.02 -0.04 -0.03 0.01 -0.01 107 1 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.07 0.01 0.01 108 1 0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.28 0.01 -0.03 109 1 0.03 -0.03 0.02 0.02 -0.04 0.02 0.18 -0.14 0.11 110 1 0.05 -0.02 0.02 0.03 -0.01 0.03 0.00 -0.00 -0.04 111 1 0.00 -0.04 0.05 -0.00 -0.04 0.04 0.02 0.02 -0.04 112 1 -0.06 -0.15 0.07 0.04 0.03 -0.02 -0.02 -0.03 0.01 113 1 0.10 -0.20 0.08 0.01 0.04 -0.04 0.00 -0.04 0.02 114 1 0.05 -0.15 0.07 0.01 0.02 -0.02 0.01 -0.02 0.01 115 1 0.09 -0.01 -0.07 -0.07 0.03 0.03 -0.03 0.03 0.01 116 1 0.02 -0.02 -0.13 -0.01 0.05 0.09 -0.01 0.02 0.03 117 1 0.05 -0.02 -0.09 -0.02 0.04 0.06 -0.01 0.03 0.04 118 1 0.02 -0.01 0.02 0.05 -0.05 -0.05 -0.09 0.15 0.25 119 1 0.02 -0.01 0.02 0.04 -0.08 0.02 -0.04 0.24 0.03 120 1 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 -0.01 -0.06 121 1 -0.00 0.01 0.01 -0.02 0.02 0.02 0.05 -0.03 -0.04 122 1 0.01 -0.01 0.00 0.03 -0.01 -0.01 -0.04 -0.04 0.07 123 1 0.02 -0.00 0.00 0.02 -0.01 -0.01 0.01 0.01 0.06 124 1 0.05 0.01 -0.01 0.03 0.01 -0.01 -0.03 -0.02 0.00 125 1 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.02 0.00 126 1 -0.01 -0.01 -0.00 -0.03 -0.02 -0.01 0.04 0.00 -0.01 127 1 -0.00 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.01 128 1 0.19 0.02 0.02 -0.00 0.00 -0.01 0.01 -0.01 -0.00 129 1 -0.04 -0.01 -0.05 0.07 0.01 0.01 0.01 -0.01 0.02 130 6 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 131 8 -0.00 0.01 -0.00 -0.02 0.01 -0.02 0.06 0.01 0.07 132 6 -0.01 -0.01 -0.02 -0.03 -0.01 0.00 0.01 -0.02 -0.06 133 1 -0.04 -0.03 -0.04 -0.05 -0.00 0.00 -0.03 -0.11 -0.12 134 1 0.01 0.01 -0.04 -0.04 -0.01 0.00 0.09 0.04 -0.12 135 1 -0.02 -0.01 0.02 -0.03 -0.02 0.01 -0.00 -0.00 0.03 136 7 0.02 0.07 -0.04 0.03 0.09 -0.05 -0.05 -0.01 0.01 137 1 0.01 0.05 -0.02 0.02 0.06 -0.04 -0.05 -0.01 0.03 138 1 0.01 0.06 -0.02 0.01 0.08 -0.03 -0.03 0.00 -0.02 139 6 -0.01 -0.01 0.03 0.02 0.05 -0.00 0.01 -0.00 0.01 140 8 -0.08 -0.05 0.03 0.04 0.04 0.00 -0.00 -0.01 0.01 141 6 0.07 0.02 0.07 0.02 0.07 0.02 0.00 0.00 0.01 142 1 0.02 0.01 0.14 -0.03 0.07 0.05 0.00 0.00 0.02 143 1 0.17 0.06 0.11 0.07 0.10 0.04 -0.00 0.01 0.01 144 1 0.09 0.02 -0.03 0.02 0.03 -0.03 0.00 0.00 0.02 145 7 0.05 -0.01 -0.07 -0.04 0.14 0.04 0.01 0.08 0.04 146 1 0.06 0.00 -0.08 -0.05 0.09 0.03 0.02 0.06 0.02 147 1 0.03 -0.05 -0.10 -0.05 0.21 0.08 -0.00 0.12 0.06 148 6 -0.00 -0.03 -0.01 0.02 -0.00 0.03 0.01 -0.01 0.00 149 8 -0.02 0.03 0.02 0.02 0.01 0.04 -0.00 0.00 0.03 150 6 -0.03 -0.09 -0.07 0.04 -0.03 -0.02 0.03 -0.02 -0.04 151 1 -0.12 -0.20 -0.06 0.32 0.09 -0.01 0.27 0.09 -0.03 152 1 -0.02 -0.05 0.01 -0.02 -0.20 -0.28 -0.01 -0.16 -0.26 153 1 0.00 -0.08 -0.19 -0.15 0.02 0.17 -0.13 0.02 0.14 154 7 -0.06 0.04 -0.01 0.04 -0.02 -0.03 0.00 0.02 0.00 155 1 -0.04 0.02 -0.01 0.06 -0.01 -0.01 0.00 0.01 0.00 156 1 -0.08 0.05 -0.00 0.04 -0.02 -0.05 -0.00 0.02 0.01 34 35 36 A A A Frequencies -- 99.2491 101.2044 102.6874 Red. masses -- 2.7621 3.5898 4.3000 Frc consts -- 0.0160 0.0217 0.0267 IR Inten -- 2.7609 11.6092 3.0474 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.04 -0.02 -0.01 2 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.04 -0.01 -0.01 3 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.04 -0.01 -0.00 4 1 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.04 -0.01 -0.00 5 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.01 -0.00 6 1 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.05 -0.00 -0.01 7 1 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.01 8 6 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.03 -0.01 9 1 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 -0.04 -0.02 10 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.02 11 16 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.01 12 6 -0.02 -0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.02 0.03 13 1 -0.01 -0.01 0.02 -0.02 -0.02 0.02 -0.02 -0.02 0.05 14 1 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.00 -0.03 0.03 15 1 -0.02 0.01 0.02 -0.03 0.01 0.02 -0.04 -0.02 0.01 16 6 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.00 -0.01 17 8 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 0.01 -0.03 18 7 -0.04 0.02 -0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.01 19 1 -0.05 0.03 -0.00 0.01 -0.02 -0.01 -0.03 0.02 -0.01 20 6 -0.03 0.02 -0.01 0.01 -0.01 -0.00 -0.04 0.02 -0.02 21 1 -0.04 0.00 -0.02 0.01 -0.00 -0.00 -0.05 0.00 -0.04 22 6 0.00 0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.03 -0.04 23 1 0.01 0.04 0.00 -0.00 -0.01 -0.01 0.01 0.06 -0.03 24 1 0.02 0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.02 -0.05 25 16 0.02 -0.02 -0.02 -0.00 0.00 -0.00 0.01 0.01 -0.04 26 6 -0.04 0.04 0.00 0.01 -0.02 -0.01 -0.06 0.01 0.00 27 8 -0.05 0.13 0.05 0.02 -0.06 -0.03 -0.09 0.09 0.03 28 7 0.01 -0.01 -0.00 -0.01 0.02 0.06 -0.00 -0.03 0.01 29 1 0.02 -0.04 -0.05 -0.05 0.08 0.22 0.00 -0.04 -0.00 30 6 0.01 0.01 0.02 0.02 0.00 0.03 0.00 -0.02 0.02 31 1 0.01 0.03 0.00 0.07 -0.01 0.02 -0.02 -0.02 0.02 32 6 0.01 0.01 0.05 0.01 0.02 0.07 0.01 -0.03 0.00 33 1 0.02 -0.03 0.06 0.02 -0.02 0.09 0.03 -0.03 0.00 34 1 0.01 0.03 0.08 -0.01 0.06 0.11 0.00 -0.03 0.01 35 16 0.00 0.02 0.01 -0.01 0.06 -0.00 -0.00 -0.03 -0.01 36 6 0.01 0.00 0.02 -0.01 -0.03 -0.01 0.02 0.01 0.03 37 8 0.01 0.00 0.02 -0.01 -0.06 -0.02 0.04 0.05 0.03 38 7 0.00 -0.01 0.02 -0.03 -0.04 -0.01 0.02 -0.02 0.03 39 1 0.01 0.01 0.02 -0.02 -0.02 -0.01 0.01 -0.03 0.03 40 6 -0.00 -0.02 0.02 -0.02 -0.03 -0.01 0.02 -0.02 0.04 41 1 0.00 -0.01 0.02 -0.02 -0.02 -0.00 0.02 -0.01 0.05 42 6 -0.00 -0.02 0.02 0.01 -0.04 -0.01 0.03 -0.04 0.05 43 1 -0.01 -0.03 0.02 0.02 -0.04 -0.02 0.05 -0.05 0.03 44 1 -0.00 -0.02 0.02 0.02 -0.03 0.01 0.03 -0.06 0.06 45 6 0.00 -0.03 0.03 0.02 -0.04 -0.02 0.02 -0.03 0.04 46 7 0.01 -0.03 0.01 0.01 -0.04 0.01 -0.00 -0.04 0.01 47 1 0.01 -0.03 0.01 0.00 -0.04 0.04 -0.01 -0.06 0.01 48 6 0.01 -0.03 -0.00 0.01 -0.03 0.01 -0.01 -0.03 -0.02 49 1 0.00 -0.03 -0.02 -0.00 -0.03 0.04 -0.02 -0.03 -0.04 50 7 0.01 -0.03 0.01 0.02 -0.03 -0.02 0.01 -0.01 -0.01 51 6 0.01 -0.03 0.02 0.03 -0.04 -0.05 0.02 -0.01 0.02 52 1 0.01 -0.02 0.03 0.04 -0.04 -0.07 0.03 -0.00 0.03 53 6 -0.00 -0.02 -0.00 -0.03 -0.02 -0.01 0.02 -0.03 -0.00 54 8 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 0.02 -0.07 -0.03 55 26 0.01 -0.00 -0.00 0.02 0.01 -0.01 0.01 0.01 -0.03 56 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.04 0.01 -0.01 57 6 0.03 0.00 -0.01 0.03 0.01 -0.01 0.01 0.02 -0.01 58 6 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.02 59 6 0.02 0.01 0.01 0.04 0.02 -0.00 0.00 0.00 -0.04 60 7 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 61 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.03 0.02 -0.01 62 6 0.02 0.00 0.00 0.01 0.01 -0.00 0.03 0.02 -0.01 63 6 0.05 0.00 -0.00 0.03 0.01 -0.00 0.02 0.02 -0.01 64 6 0.03 0.00 -0.01 0.02 0.01 -0.01 0.01 0.02 -0.01 65 6 0.08 -0.02 0.01 0.05 0.00 0.00 0.01 0.02 -0.01 66 6 -0.01 0.00 0.02 -0.02 0.01 0.01 0.00 0.02 0.01 67 6 -0.03 0.05 0.03 -0.03 0.05 0.02 -0.01 0.07 0.04 68 6 -0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.02 0.03 69 8 0.02 -0.05 0.03 0.02 -0.04 0.02 0.03 -0.00 0.04 70 8 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 0.02 0.01 71 7 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.02 72 6 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.02 73 6 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.03 -0.02 74 6 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.03 -0.02 75 6 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.02 76 6 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.03 -0.02 77 6 0.02 0.01 0.02 -0.01 0.01 0.00 0.02 0.04 -0.01 78 6 -0.03 0.05 0.07 -0.02 0.02 0.01 -0.02 0.06 0.04 79 7 0.02 0.00 0.00 0.04 0.02 -0.00 -0.00 0.00 -0.03 80 6 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.02 81 6 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.02 -0.00 -0.01 82 6 0.02 0.01 -0.00 0.04 0.02 -0.00 -0.01 -0.01 -0.02 83 6 0.03 0.01 0.01 0.05 0.02 -0.00 -0.00 -0.00 -0.03 84 6 -0.07 -0.01 -0.01 -0.05 -0.01 -0.01 -0.01 -0.00 0.00 85 6 -0.01 0.03 -0.02 0.04 0.01 0.00 0.03 -0.06 0.00 86 6 0.00 0.09 -0.07 0.01 -0.06 0.02 0.01 -0.16 0.09 87 7 -0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 -0.03 88 6 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 89 6 -0.01 -0.01 -0.00 -0.02 0.00 -0.01 0.00 0.03 -0.02 90 6 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.01 0.02 -0.00 91 6 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.03 0.01 -0.01 92 6 -0.02 -0.03 -0.00 -0.05 -0.00 -0.01 -0.02 0.05 -0.02 93 6 0.02 -0.00 -0.02 -0.01 0.01 0.01 -0.03 0.02 0.03 94 6 0.04 -0.03 0.01 0.02 -0.01 0.03 -0.07 0.06 0.00 95 6 -0.01 0.01 -0.04 0.00 0.01 0.00 0.01 0.00 0.08 96 8 0.01 -0.02 0.00 0.02 -0.00 0.01 -0.00 0.03 0.02 97 8 -0.05 0.05 -0.11 -0.01 0.04 -0.02 0.08 -0.06 0.20 98 1 -0.03 -0.03 0.01 0.00 -0.05 0.02 -0.01 0.04 -0.02 99 1 -0.02 -0.03 -0.01 -0.05 0.07 -0.04 -0.02 0.08 -0.05 100 1 -0.03 -0.03 -0.01 -0.13 -0.04 -0.01 -0.06 0.04 -0.01 101 1 -0.23 -0.04 -0.22 -0.07 0.03 -0.01 0.12 0.05 0.20 102 1 -0.19 -0.06 0.22 -0.06 -0.05 -0.01 0.10 0.00 -0.22 103 1 0.16 0.04 -0.04 -0.08 -0.01 -0.01 -0.24 -0.06 0.02 104 1 0.03 0.07 -0.02 0.01 0.04 -0.01 0.06 0.10 -0.02 105 1 -0.00 -0.10 0.02 0.00 -0.02 -0.00 0.04 -0.05 -0.00 106 1 -0.13 0.00 -0.04 -0.04 0.02 -0.01 -0.08 0.04 -0.04 107 1 0.03 0.01 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.00 108 1 0.16 0.01 -0.03 0.10 0.02 -0.02 -0.01 0.01 -0.01 109 1 0.10 -0.09 0.06 0.06 -0.04 0.03 0.00 0.03 -0.03 110 1 0.13 -0.05 -0.00 0.07 -0.02 0.02 -0.19 0.10 0.02 111 1 0.02 -0.06 0.09 -0.00 -0.04 0.07 -0.03 0.10 -0.12 112 1 0.06 0.09 -0.08 -0.04 -0.07 0.03 -0.08 -0.16 0.14 113 1 -0.02 0.11 -0.08 0.05 -0.09 0.02 0.05 -0.20 0.10 114 1 -0.02 0.10 -0.07 0.01 -0.07 0.02 0.04 -0.22 0.11 115 1 -0.09 0.04 0.05 -0.03 0.03 0.01 -0.07 0.06 0.03 116 1 -0.02 0.06 0.11 -0.02 0.03 0.02 -0.02 0.08 0.08 117 1 -0.02 0.05 0.09 -0.01 0.03 0.02 -0.01 0.07 0.05 118 1 -0.06 0.07 0.11 -0.06 0.07 0.09 -0.05 0.08 0.10 119 1 -0.04 0.11 -0.01 -0.05 0.11 -0.02 -0.01 0.13 0.01 120 1 0.02 0.02 -0.04 -0.00 0.02 0.01 -0.03 -0.02 0.07 121 1 0.04 0.00 -0.03 -0.01 0.03 0.01 -0.07 0.03 0.04 122 1 -0.03 -0.02 0.02 -0.03 -0.01 0.01 -0.03 -0.01 0.01 123 1 -0.02 -0.00 0.02 -0.02 0.01 0.01 0.01 0.02 0.00 124 1 0.02 0.01 0.01 0.05 0.02 -0.00 -0.00 -0.01 -0.04 125 1 -0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 0.02 -0.01 126 1 0.04 0.01 -0.01 0.04 0.02 -0.01 0.01 0.02 -0.01 127 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.04 0.01 -0.01 128 1 -0.05 0.04 -0.00 0.09 0.02 0.00 0.11 -0.07 -0.03 129 1 0.07 0.01 0.04 0.01 0.01 0.01 0.06 0.04 0.01 130 6 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 131 8 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.03 0.01 0.04 132 6 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.02 133 1 0.01 0.01 0.02 0.02 0.03 0.04 -0.04 -0.07 -0.06 134 1 -0.02 -0.01 0.02 -0.03 -0.02 0.04 0.05 0.02 -0.06 135 1 0.00 -0.00 -0.02 0.00 0.00 -0.02 -0.02 -0.00 0.04 136 7 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.04 -0.01 0.00 137 1 -0.02 -0.01 0.00 -0.02 -0.02 -0.00 -0.04 -0.01 0.01 138 1 -0.02 -0.01 0.00 -0.03 -0.01 0.01 -0.03 -0.00 -0.01 139 6 -0.01 0.02 0.00 0.01 -0.00 -0.03 -0.01 0.03 -0.02 140 8 0.01 0.02 0.01 0.01 0.02 -0.03 0.01 0.04 -0.02 141 6 0.02 0.03 0.01 -0.01 -0.03 -0.05 -0.01 0.02 -0.02 142 1 -0.01 0.03 0.04 0.01 -0.02 -0.09 -0.00 0.02 -0.03 143 1 0.07 0.04 0.04 -0.04 -0.05 -0.06 -0.02 0.01 -0.03 144 1 0.03 0.02 -0.03 -0.02 -0.02 -0.03 -0.01 0.02 -0.02 145 7 -0.02 -0.05 -0.04 0.00 0.03 0.01 -0.04 -0.08 -0.02 146 1 -0.03 -0.03 -0.03 0.00 0.01 0.01 -0.05 -0.08 -0.01 147 1 -0.01 -0.10 -0.07 -0.01 0.06 0.03 -0.01 -0.12 -0.04 148 6 -0.00 -0.01 -0.02 -0.02 0.03 0.05 -0.00 -0.03 0.01 149 8 -0.01 0.01 0.01 0.05 -0.02 -0.11 -0.01 -0.02 0.02 150 6 -0.01 -0.04 -0.05 -0.13 0.11 0.25 -0.00 -0.04 -0.01 151 1 -0.26 -0.22 -0.04 -0.12 0.30 0.22 -0.11 -0.12 -0.01 152 1 0.05 0.14 0.17 -0.13 -0.02 0.28 0.02 0.04 0.08 153 1 0.18 -0.07 -0.29 -0.21 0.11 0.42 0.07 -0.05 -0.12 154 7 0.01 -0.01 -0.01 -0.05 0.00 -0.00 0.03 0.01 -0.01 155 1 0.02 0.00 -0.00 -0.04 -0.00 -0.00 0.04 0.04 0.00 156 1 0.02 -0.01 -0.03 -0.06 0.01 -0.01 0.04 0.01 -0.05 37 38 39 A A A Frequencies -- 105.7236 107.7948 108.4917 Red. masses -- 2.3063 1.7454 1.4127 Frc consts -- 0.0152 0.0119 0.0098 IR Inten -- 2.5688 2.5416 0.5065 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 2 1 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 3 6 -0.02 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 4 1 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 5 6 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 6 1 -0.03 0.03 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 7 1 -0.02 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 8 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 9 1 -0.02 -0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 0.01 10 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 11 16 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 12 6 0.02 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.02 13 1 0.02 0.02 -0.00 0.01 0.01 0.00 -0.01 0.00 0.02 14 1 0.04 0.01 -0.02 0.01 0.00 0.02 -0.02 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0.04 -0.01 0.02 -0.06 0.05 -0.04 0.16 -0.07 98 1 -0.08 0.08 -0.03 0.02 0.02 -0.03 -0.18 0.20 -0.06 99 1 -0.01 -0.08 0.00 0.05 -0.05 0.04 -0.03 -0.15 0.03 100 1 0.10 0.07 0.01 0.10 0.02 0.00 0.21 0.17 0.04 101 1 -0.03 -0.00 -0.03 -0.01 -0.03 -0.04 -0.02 0.03 0.02 102 1 -0.02 0.01 0.09 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 103 1 0.08 0.01 0.03 0.02 0.01 -0.03 -0.06 -0.01 0.01 104 1 0.08 0.07 0.03 -0.32 -0.28 -0.10 -0.10 -0.08 -0.04 105 1 0.07 -0.07 -0.01 -0.22 0.55 -0.07 -0.07 0.14 -0.02 106 1 -0.03 0.02 -0.00 0.41 0.05 0.11 0.10 0.01 0.02 107 1 -0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.10 0.02 -0.01 108 1 -0.04 -0.01 0.00 0.02 0.02 -0.01 0.21 0.03 -0.04 109 1 -0.02 0.02 -0.03 0.01 -0.00 -0.01 0.06 -0.21 0.12 110 1 -0.07 0.00 -0.01 0.02 -0.02 0.02 0.03 -0.05 0.00 111 1 -0.05 0.03 -0.01 -0.01 -0.04 0.03 -0.03 -0.04 0.06 112 1 0.04 0.00 0.04 0.01 0.05 -0.06 -0.00 -0.03 0.09 113 1 0.02 0.00 0.01 -0.02 0.07 -0.02 0.03 -0.04 0.04 114 1 0.03 -0.02 0.03 -0.01 0.10 -0.04 0.04 -0.08 0.07 115 1 0.01 0.02 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0.08 0.03 0.03 -0.11 -0.13 -0.13 134 1 0.41 0.09 0.13 0.08 0.02 0.03 0.05 0.05 -0.14 135 1 0.24 0.33 0.06 0.06 0.07 0.01 -0.06 -0.03 0.06 136 7 -0.03 0.07 -0.06 0.01 0.01 -0.01 -0.01 0.01 0.00 137 1 -0.03 0.04 -0.03 0.01 0.00 -0.00 -0.01 0.02 0.02 138 1 -0.02 0.08 -0.07 0.01 0.01 -0.02 0.01 0.01 -0.01 139 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.00 140 8 -0.02 -0.00 0.00 0.01 0.00 -0.01 0.01 0.02 -0.01 141 6 0.02 0.01 0.01 -0.03 -0.03 -0.03 -0.05 -0.00 -0.02 142 1 0.01 0.00 0.03 -0.00 -0.02 -0.07 -0.02 0.01 -0.06 143 1 0.04 0.01 0.02 -0.08 -0.04 -0.05 -0.12 -0.01 -0.05 144 1 0.02 0.01 -0.02 -0.04 -0.02 0.02 -0.07 -0.01 0.06 145 7 0.02 -0.02 -0.04 -0.00 -0.06 0.01 -0.00 -0.07 0.05 146 1 0.02 -0.00 -0.03 -0.01 -0.05 0.02 -0.02 -0.06 0.06 147 1 0.01 -0.02 -0.05 0.00 -0.05 0.02 0.02 -0.06 0.06 148 6 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 149 8 -0.00 0.03 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 150 6 0.02 0.04 -0.02 -0.04 -0.02 0.02 0.01 0.01 -0.01 151 1 0.09 0.08 -0.01 -0.08 -0.04 0.02 -0.01 -0.01 -0.01 152 1 0.00 0.00 -0.08 -0.03 -0.02 0.07 0.01 0.03 0.00 153 1 -0.02 0.05 0.04 -0.03 -0.02 -0.01 0.03 0.00 -0.03 154 7 -0.03 -0.01 0.02 0.02 0.00 -0.03 -0.05 0.04 0.05 155 1 -0.02 -0.04 0.01 0.04 -0.01 -0.03 -0.07 0.04 0.03 156 1 -0.08 0.01 0.04 0.02 0.00 -0.03 -0.06 0.04 0.05 46 47 48 A A A Frequencies -- 125.1954 129.6992 130.3244 Red. masses -- 6.0048 4.7294 2.2636 Frc consts -- 0.0555 0.0469 0.0227 IR Inten -- 10.6791 4.3429 0.6390 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.01 -0.01 0.03 0.02 0.01 -0.01 0.00 2 1 0.01 0.01 -0.00 -0.02 0.03 0.02 0.00 -0.01 -0.00 3 6 -0.00 0.00 0.00 -0.03 0.01 0.01 0.01 -0.01 0.00 4 1 0.01 0.01 0.01 -0.08 -0.02 0.01 0.01 -0.01 0.00 5 6 0.00 -0.01 -0.00 -0.05 0.06 0.04 0.00 0.00 0.00 6 1 0.02 -0.03 0.01 -0.12 0.12 -0.04 -0.00 0.01 -0.00 7 1 0.01 -0.02 -0.03 -0.05 0.12 0.14 -0.01 0.00 0.01 8 6 -0.01 -0.00 0.01 0.02 -0.03 0.00 0.01 0.00 -0.01 9 1 -0.01 0.01 0.02 -0.02 -0.07 -0.01 0.02 0.00 -0.02 10 1 -0.00 0.00 0.02 0.01 -0.09 -0.02 -0.00 0.01 -0.02 11 16 -0.05 0.00 -0.00 0.17 -0.02 0.00 0.02 0.00 -0.01 12 6 -0.05 -0.02 -0.02 0.18 0.03 0.05 -0.00 0.01 0.02 13 1 -0.05 -0.04 -0.03 0.15 0.11 0.13 -0.00 0.00 0.03 14 1 -0.07 -0.01 -0.04 0.29 0.02 0.04 0.00 0.00 0.03 15 1 -0.05 -0.03 -0.02 0.11 -0.02 0.02 -0.02 0.02 0.01 16 6 -0.02 0.03 0.00 0.01 -0.05 -0.02 0.01 -0.01 -0.00 17 8 -0.01 0.04 0.02 -0.01 -0.08 -0.05 0.01 -0.00 -0.01 18 7 -0.00 0.04 -0.04 -0.08 -0.01 -0.02 0.01 0.00 -0.00 19 1 0.00 0.06 -0.04 -0.11 -0.01 -0.01 0.01 0.00 -0.00 20 6 -0.02 0.03 -0.06 -0.04 -0.01 0.00 0.00 0.00 -0.00 21 1 -0.04 0.02 -0.10 -0.03 -0.03 0.03 0.00 0.01 -0.01 22 6 0.01 0.04 -0.08 -0.03 -0.03 0.02 -0.00 0.00 -0.00 23 1 0.01 0.08 -0.09 -0.02 -0.04 0.04 -0.00 -0.01 -0.00 24 1 0.05 0.03 -0.08 -0.05 -0.02 0.04 -0.01 0.00 -0.00 25 16 -0.00 -0.01 -0.07 0.01 -0.05 -0.01 -0.00 0.01 -0.00 26 6 -0.07 0.02 -0.01 0.00 0.04 -0.02 -0.00 -0.00 0.00 27 8 -0.12 0.02 -0.03 0.06 0.01 -0.02 -0.01 -0.00 -0.00 28 7 0.03 -0.01 -0.04 0.00 0.02 -0.02 0.00 0.00 -0.01 29 1 0.03 -0.00 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.01 30 6 0.02 0.00 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 31 1 0.02 0.01 -0.03 0.00 0.03 -0.02 0.00 -0.00 -0.01 32 6 0.02 0.01 -0.02 -0.01 0.02 0.00 0.01 -0.00 -0.01 33 1 0.01 0.01 -0.02 -0.02 0.03 0.00 0.01 0.00 -0.01 34 1 0.03 0.01 -0.02 0.01 0.02 -0.01 0.01 -0.00 -0.02 35 16 0.04 0.02 -0.01 0.00 -0.00 0.04 0.00 -0.01 -0.00 36 6 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 37 8 -0.07 -0.15 0.03 -0.06 -0.07 0.00 -0.02 -0.03 -0.00 38 7 0.07 0.05 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.01 39 1 0.08 0.06 -0.00 0.03 0.04 -0.01 0.01 0.03 -0.01 40 6 0.07 0.01 0.04 -0.00 -0.01 0.01 0.01 0.02 -0.00 41 1 0.02 -0.00 0.05 -0.02 -0.01 0.02 -0.00 0.01 -0.00 42 6 0.06 0.02 0.04 0.00 -0.03 0.02 -0.00 0.02 -0.00 43 1 0.09 0.03 0.03 0.02 -0.03 0.01 -0.01 0.01 -0.00 44 1 0.04 -0.02 0.04 -0.00 -0.04 0.03 -0.00 0.01 -0.01 45 6 0.01 0.05 0.04 -0.01 -0.01 0.03 -0.00 0.01 0.01 46 7 -0.00 0.04 -0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.01 47 1 -0.00 0.02 -0.02 -0.01 -0.03 -0.03 0.01 0.01 -0.03 48 6 -0.01 0.05 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.00 49 1 -0.02 0.05 -0.04 -0.03 -0.01 -0.02 0.02 0.01 -0.01 50 7 -0.01 0.07 0.02 -0.02 0.01 0.05 0.00 0.01 0.02 51 6 0.00 0.07 0.06 -0.02 0.01 0.07 -0.01 0.01 0.03 52 1 0.01 0.08 0.08 -0.01 0.02 0.09 -0.01 0.01 0.04 53 6 0.09 -0.01 0.08 0.00 -0.02 0.00 0.02 0.01 0.01 54 8 0.23 -0.10 0.04 0.01 -0.04 -0.00 0.04 0.01 0.01 55 26 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 56 6 -0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.06 -0.03 -0.01 57 6 -0.03 -0.01 0.01 0.05 0.04 0.01 0.01 0.01 -0.00 58 6 -0.02 -0.00 0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.01 59 6 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.03 -0.00 -0.01 60 7 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.00 0.01 0.00 61 6 -0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 62 6 0.00 -0.01 -0.00 -0.00 0.01 -0.03 0.00 0.01 -0.00 63 6 0.01 -0.00 -0.00 0.03 0.03 -0.02 -0.01 0.01 -0.00 64 6 -0.01 -0.01 0.00 0.05 0.03 -0.01 0.00 0.01 0.00 65 6 0.04 -0.01 0.00 0.03 0.02 -0.02 -0.05 0.05 -0.02 66 6 0.01 -0.01 -0.01 -0.03 0.01 -0.06 -0.01 0.02 0.03 67 6 0.02 -0.02 -0.00 -0.03 0.02 -0.04 -0.03 0.07 0.05 68 6 0.01 -0.02 0.01 -0.05 -0.03 -0.03 0.00 0.04 0.03 69 8 0.00 -0.02 0.00 -0.07 -0.12 -0.03 0.04 0.06 0.05 70 8 0.01 -0.03 0.02 -0.04 0.01 0.00 -0.00 0.02 -0.01 71 7 -0.03 -0.00 0.00 0.01 0.03 0.01 0.01 0.01 -0.01 72 6 -0.03 -0.01 0.01 0.02 0.03 0.01 0.00 0.01 -0.01 73 6 -0.02 -0.02 0.00 -0.02 0.01 0.00 -0.01 -0.00 -0.02 74 6 -0.00 -0.00 -0.01 -0.05 0.01 -0.01 -0.01 0.00 -0.02 75 6 -0.02 0.00 -0.00 -0.02 0.02 0.00 -0.00 0.00 -0.02 76 6 -0.02 -0.04 0.01 -0.03 -0.01 0.01 -0.01 -0.02 -0.01 77 6 0.00 -0.02 -0.04 -0.03 0.00 -0.03 -0.01 0.00 -0.01 78 6 0.01 -0.06 -0.05 0.00 0.00 -0.07 -0.01 0.02 -0.01 79 7 -0.03 -0.01 0.01 -0.04 0.02 -0.00 0.01 -0.01 -0.02 80 6 -0.02 -0.00 0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 81 6 0.00 -0.00 0.01 -0.00 0.02 0.02 0.01 -0.01 -0.01 82 6 0.01 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.01 -0.01 83 6 -0.02 -0.01 0.01 -0.03 0.01 -0.00 0.02 -0.01 -0.02 84 6 0.01 0.00 0.03 0.02 0.03 0.05 0.00 -0.01 -0.01 85 6 0.03 0.02 0.01 0.00 0.01 0.02 0.01 -0.02 -0.02 86 6 0.04 0.06 0.02 0.00 0.01 0.03 0.01 -0.03 -0.03 87 7 -0.01 -0.01 -0.00 -0.02 -0.00 -0.01 -0.03 -0.03 -0.00 88 6 -0.01 -0.02 0.00 -0.02 0.00 -0.02 -0.01 -0.02 -0.00 89 6 0.00 -0.03 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.00 90 6 0.01 -0.02 -0.02 -0.02 0.00 -0.01 -0.08 -0.05 0.00 91 6 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.07 -0.04 0.00 92 6 0.02 -0.05 -0.00 0.02 0.02 -0.01 0.08 0.04 0.01 93 6 0.04 -0.02 -0.05 -0.01 0.01 -0.00 -0.06 -0.03 0.04 94 6 0.02 -0.02 -0.02 -0.00 0.00 0.01 0.02 -0.10 0.08 95 6 -0.00 -0.06 -0.00 0.01 -0.01 0.02 0.00 -0.02 0.02 96 8 -0.06 -0.00 -0.02 0.01 0.00 0.00 0.02 -0.03 -0.02 97 8 0.03 -0.14 0.04 0.03 -0.02 0.05 -0.01 0.03 0.01 98 1 0.10 -0.12 0.02 -0.00 0.05 -0.04 -0.05 0.17 -0.10 99 1 0.03 0.03 0.00 0.02 -0.01 0.01 0.08 -0.14 0.09 100 1 -0.07 -0.10 -0.03 0.06 0.05 -0.01 0.29 0.14 0.03 101 1 -0.07 -0.03 -0.08 -0.03 0.01 -0.02 -0.03 -0.01 -0.05 102 1 -0.06 0.02 0.17 -0.02 0.06 0.15 -0.02 -0.01 0.05 103 1 0.16 0.02 0.02 0.13 0.03 0.06 0.06 -0.00 -0.01 104 1 -0.01 -0.03 0.02 0.06 0.10 0.02 0.07 0.09 -0.00 105 1 -0.01 -0.07 0.02 0.03 -0.16 0.04 0.04 -0.16 0.01 106 1 -0.04 -0.05 -0.02 -0.16 -0.00 -0.04 -0.15 -0.01 -0.06 107 1 -0.05 0.03 -0.02 -0.15 0.10 -0.06 0.21 -0.07 0.03 108 1 0.15 0.04 -0.03 0.21 0.13 -0.05 -0.36 -0.10 0.07 109 1 0.05 -0.13 0.07 0.04 -0.20 0.06 -0.09 0.37 -0.18 110 1 0.03 -0.00 -0.00 0.00 0.01 0.02 0.17 -0.13 0.07 111 1 0.02 -0.02 -0.01 -0.00 -0.01 0.00 -0.04 -0.18 0.20 112 1 0.06 0.06 0.01 0.01 0.02 0.03 0.01 -0.03 -0.04 113 1 0.02 0.08 0.04 -0.00 0.02 0.02 0.02 -0.03 -0.04 114 1 0.06 0.09 0.02 0.01 0.01 0.03 -0.01 -0.03 -0.04 115 1 0.02 -0.09 -0.03 0.02 -0.02 -0.05 -0.01 0.03 -0.02 116 1 0.01 -0.05 -0.05 -0.02 0.03 -0.10 -0.01 0.02 -0.02 117 1 0.01 -0.07 -0.09 0.03 0.00 -0.10 -0.00 0.03 -0.00 118 1 0.04 -0.02 -0.01 -0.03 0.03 -0.01 -0.08 0.09 0.13 119 1 0.03 -0.04 0.01 -0.03 0.05 -0.05 -0.04 0.14 0.01 120 1 0.01 -0.02 -0.10 -0.01 0.01 -0.00 -0.04 -0.01 0.06 121 1 0.09 -0.03 -0.06 -0.01 0.02 -0.00 -0.07 0.01 0.04 122 1 0.01 0.00 -0.02 -0.06 0.02 -0.08 -0.03 -0.02 0.04 123 1 0.03 -0.01 -0.02 -0.01 -0.02 -0.08 -0.01 0.03 0.04 124 1 -0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.04 0.01 -0.01 125 1 -0.01 0.00 0.00 -0.04 0.02 -0.00 -0.01 -0.00 -0.01 126 1 -0.03 -0.00 0.00 0.06 0.06 0.01 0.00 -0.00 -0.00 127 1 -0.00 -0.01 -0.01 -0.03 -0.01 -0.02 -0.07 -0.03 -0.02 128 1 0.02 0.03 0.02 -0.00 -0.00 0.01 0.01 -0.02 -0.02 129 1 -0.01 0.01 -0.06 -0.05 0.02 -0.05 -0.01 -0.00 -0.01 130 6 0.02 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 131 8 -0.02 -0.04 -0.02 -0.00 0.01 0.03 0.01 -0.01 0.01 132 6 0.10 0.06 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 -0.01 133 1 0.11 0.05 0.04 -0.06 -0.06 -0.07 0.04 0.03 0.05 134 1 0.17 0.04 0.06 0.01 0.04 -0.08 -0.14 -0.06 0.03 135 1 0.09 0.13 0.05 -0.04 -0.01 0.02 0.01 -0.07 -0.11 136 7 -0.02 0.04 -0.03 0.05 -0.06 0.02 0.02 -0.00 -0.01 137 1 -0.03 0.02 -0.01 0.06 -0.03 0.02 0.02 0.00 -0.01 138 1 -0.02 0.05 -0.03 0.06 -0.08 0.02 0.02 0.01 -0.01 139 6 0.00 0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 140 8 0.03 0.01 -0.01 0.00 -0.03 0.01 0.00 -0.00 0.00 141 6 -0.03 0.06 0.01 0.06 0.00 0.02 -0.01 0.00 0.00 142 1 -0.04 0.05 0.03 0.02 -0.01 0.08 -0.01 0.00 -0.00 143 1 -0.04 0.09 -0.00 0.15 0.02 0.07 -0.02 0.00 -0.00 144 1 -0.04 0.04 0.04 0.09 0.01 -0.07 -0.01 -0.00 0.02 145 7 -0.06 0.01 0.06 -0.02 0.12 -0.03 -0.00 0.01 0.02 146 1 -0.08 0.01 0.08 -0.00 0.11 -0.06 -0.00 0.01 0.02 147 1 -0.00 0.00 0.07 -0.04 0.11 -0.05 0.00 0.01 0.02 148 6 0.01 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.01 149 8 0.02 0.02 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 150 6 -0.04 0.03 0.05 0.01 0.03 -0.01 -0.00 0.00 -0.00 151 1 -0.05 0.10 0.03 0.03 0.05 -0.01 -0.01 0.01 -0.00 152 1 -0.04 -0.01 0.07 0.01 0.02 -0.02 0.00 0.01 0.00 153 1 -0.06 0.04 0.09 0.00 0.03 0.02 0.00 0.00 -0.00 154 7 -0.09 0.11 0.15 -0.00 -0.02 0.01 -0.01 0.02 0.02 155 1 -0.14 0.11 0.12 -0.01 -0.02 0.01 -0.02 0.01 0.01 156 1 -0.12 0.12 0.15 -0.00 -0.02 0.01 -0.01 0.02 0.03 49 50 51 A A A Frequencies -- 133.3643 138.6116 143.5209 Red. masses -- 4.9102 2.5807 3.3308 Frc consts -- 0.0515 0.0292 0.0404 IR Inten -- 4.1484 1.4088 2.3366 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.02 0.01 0.01 0.01 0.01 -0.00 0.03 -0.02 2 1 0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.03 -0.02 3 6 0.04 -0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 4 1 0.01 -0.03 0.01 0.01 0.00 0.00 -0.01 0.02 -0.01 5 6 0.01 0.05 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 6 1 -0.02 0.10 -0.02 0.02 0.01 0.01 -0.00 0.01 -0.01 7 1 -0.02 0.07 0.09 0.00 -0.00 -0.00 0.02 0.03 -0.01 8 6 0.03 0.03 0.01 -0.00 0.02 0.01 0.01 -0.03 0.02 9 1 0.02 0.02 0.01 -0.00 0.03 0.01 -0.03 -0.04 0.04 10 1 0.02 0.01 0.00 0.00 0.02 0.01 0.03 -0.05 0.04 11 16 0.09 0.04 0.01 -0.02 0.02 0.00 0.02 -0.02 0.02 12 6 0.13 0.07 0.00 -0.02 0.01 -0.01 0.07 -0.03 -0.03 13 1 0.12 0.12 0.03 -0.01 -0.00 -0.02 0.06 0.00 -0.03 14 1 0.20 0.07 -0.01 -0.03 0.01 -0.02 0.09 -0.01 -0.07 15 1 0.12 0.02 -0.00 -0.01 0.01 -0.01 0.08 -0.08 -0.02 16 6 0.06 -0.04 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.01 17 8 0.05 -0.07 -0.01 0.01 -0.01 -0.00 -0.02 -0.02 0.01 18 7 0.08 0.04 0.01 -0.08 -0.02 -0.03 -0.00 0.02 -0.01 19 1 0.11 0.04 0.00 -0.11 -0.02 -0.03 0.00 0.02 -0.01 20 6 0.03 0.03 -0.01 -0.03 -0.02 -0.02 -0.00 0.02 -0.01 21 1 0.02 0.05 -0.03 -0.03 -0.05 -0.00 -0.00 0.02 -0.01 22 6 0.03 0.04 -0.03 -0.01 -0.03 -0.00 0.00 0.01 -0.01 23 1 0.02 0.06 -0.05 -0.01 -0.01 -0.01 0.01 0.01 0.00 24 1 0.05 0.03 -0.04 0.01 -0.03 0.00 0.00 0.02 -0.00 25 16 -0.00 0.03 -0.01 -0.01 -0.05 -0.00 0.02 -0.01 -0.02 26 6 -0.00 -0.03 0.01 -0.01 0.05 -0.02 -0.00 0.01 -0.01 27 8 -0.06 -0.00 0.01 0.03 0.05 -0.00 -0.01 0.01 -0.01 28 7 0.04 0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.03 -0.02 29 1 0.04 -0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.01 0.00 30 6 0.03 0.01 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.00 31 1 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.03 0.00 -0.01 32 6 0.05 -0.00 -0.04 0.02 0.00 -0.02 -0.01 -0.01 0.01 33 1 0.04 0.03 -0.05 0.01 0.03 -0.04 -0.02 -0.02 0.02 34 1 0.05 -0.02 -0.06 0.04 -0.02 -0.05 -0.02 -0.00 0.02 35 16 0.06 -0.02 -0.01 0.03 -0.03 0.02 -0.01 0.02 -0.00 36 6 0.02 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.02 0.01 37 8 0.03 0.03 0.02 -0.02 -0.02 0.03 0.05 0.13 0.02 38 7 -0.02 -0.07 0.02 0.01 -0.01 0.02 -0.01 -0.06 0.01 39 1 -0.02 -0.08 0.02 0.02 0.01 0.01 -0.03 -0.09 0.01 40 6 -0.01 -0.05 0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 41 1 0.01 -0.06 -0.01 -0.01 -0.03 0.02 0.01 -0.04 -0.00 42 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.03 0.00 -0.01 43 1 0.01 -0.00 0.00 0.01 0.01 0.03 0.05 0.02 0.00 44 1 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.04 0.01 0.00 45 6 -0.03 -0.00 -0.04 0.00 -0.00 -0.01 0.03 0.00 -0.06 46 7 -0.05 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 47 1 -0.06 -0.01 0.03 -0.01 -0.00 0.03 -0.00 0.01 0.03 48 6 -0.06 0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.02 -0.01 49 1 -0.07 0.02 0.01 -0.01 -0.00 0.00 -0.01 0.02 0.03 50 7 -0.04 0.02 -0.06 0.00 -0.00 -0.04 0.02 0.02 -0.06 51 6 -0.02 0.01 -0.08 0.01 -0.01 -0.04 0.04 0.01 -0.10 52 1 -0.01 0.01 -0.10 0.01 -0.01 -0.06 0.05 0.01 -0.14 53 6 -0.05 -0.00 0.05 0.01 -0.03 0.03 -0.00 -0.02 0.02 54 8 -0.06 0.01 0.06 0.04 -0.05 0.02 0.01 -0.04 0.01 55 26 -0.04 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 56 6 0.04 0.01 0.02 0.01 0.00 -0.00 -0.05 -0.01 0.01 57 6 -0.06 -0.05 -0.01 0.04 -0.00 -0.01 -0.01 0.02 0.02 58 6 -0.01 -0.02 -0.01 -0.06 -0.04 -0.01 -0.07 -0.00 0.01 59 6 -0.02 -0.01 0.00 0.03 0.01 0.00 0.08 0.02 0.03 60 7 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.02 61 6 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.03 0.01 0.01 62 6 -0.01 -0.02 0.03 0.00 -0.00 -0.00 -0.02 0.02 0.01 63 6 -0.02 -0.04 0.02 -0.00 -0.01 -0.01 -0.00 0.03 0.01 64 6 -0.03 -0.04 -0.00 0.01 -0.00 -0.01 -0.01 0.02 0.02 65 6 0.00 -0.06 0.02 -0.02 0.00 -0.01 0.02 0.04 0.01 66 6 -0.06 -0.02 0.07 -0.01 -0.00 0.01 -0.00 0.02 -0.01 67 6 -0.11 0.07 0.03 -0.01 0.01 0.00 0.02 -0.02 -0.01 68 6 -0.04 0.05 -0.02 -0.00 0.01 -0.00 0.01 -0.02 0.00 69 8 0.01 0.06 -0.00 0.00 0.02 0.00 0.00 -0.02 0.00 70 8 -0.05 0.03 -0.08 -0.01 0.01 -0.01 0.01 -0.02 0.01 71 7 -0.04 -0.03 -0.02 -0.01 -0.03 -0.02 -0.04 0.02 0.01 72 6 -0.05 -0.04 -0.02 0.03 -0.00 -0.02 -0.03 0.02 0.01 73 6 -0.01 -0.03 -0.01 0.03 0.01 -0.00 -0.03 0.01 0.01 74 6 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 -0.01 75 6 -0.01 -0.02 -0.01 -0.03 -0.04 -0.00 -0.06 0.02 -0.00 76 6 0.01 -0.03 -0.01 0.07 0.09 -0.00 0.00 0.01 0.01 77 6 0.03 -0.01 0.01 -0.01 -0.01 0.04 -0.01 0.02 -0.03 78 6 0.01 -0.00 0.02 -0.06 0.01 0.09 0.03 0.04 -0.07 79 7 -0.04 -0.02 -0.00 -0.00 -0.01 0.00 0.02 0.00 0.02 80 6 -0.03 -0.02 -0.01 -0.03 -0.03 -0.01 -0.03 -0.01 0.01 81 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.00 82 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 83 6 -0.03 -0.01 -0.00 0.02 0.00 0.00 0.04 0.02 0.03 84 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 -0.01 -0.06 85 6 0.04 0.00 0.01 0.01 0.00 -0.00 -0.03 0.04 -0.00 86 6 0.06 0.03 0.07 0.02 0.03 0.00 -0.02 0.08 -0.03 87 7 0.01 0.01 0.01 0.02 0.00 -0.00 0.04 0.01 0.03 88 6 -0.00 -0.00 0.01 0.02 0.01 -0.00 0.05 0.01 0.04 89 6 0.01 0.00 0.01 0.01 0.01 -0.00 0.01 -0.03 0.02 90 6 0.04 0.02 0.01 0.00 0.00 0.00 -0.03 -0.04 0.01 91 6 0.04 0.02 0.01 0.01 0.00 -0.00 -0.02 -0.01 0.02 92 6 -0.02 -0.02 0.01 -0.03 0.00 -0.01 -0.01 -0.06 0.03 93 6 0.04 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.04 0.00 94 6 0.01 0.03 -0.03 -0.01 0.01 0.01 0.04 -0.10 0.05 95 6 0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.06 -0.00 96 8 -0.00 -0.00 0.02 0.02 0.00 0.01 -0.01 -0.03 -0.03 97 8 -0.01 -0.01 -0.02 -0.01 0.04 0.00 0.02 -0.06 0.01 98 1 0.04 -0.07 0.05 -0.05 0.02 0.01 -0.05 -0.05 0.05 99 1 -0.02 0.07 -0.03 -0.04 -0.02 -0.03 -0.02 -0.12 0.02 100 1 -0.12 -0.06 -0.00 -0.02 0.01 0.00 0.02 -0.06 0.01 101 1 -0.02 -0.02 -0.02 0.11 -0.01 0.07 0.20 0.02 0.22 102 1 -0.02 -0.01 0.00 0.08 -0.01 -0.19 0.16 -0.02 -0.41 103 1 0.00 -0.01 -0.01 -0.14 -0.02 -0.04 -0.36 -0.04 -0.06 104 1 0.03 -0.01 0.00 -0.17 -0.20 -0.04 0.05 0.06 0.05 105 1 0.02 -0.05 -0.01 -0.07 0.49 -0.11 0.04 -0.06 0.00 106 1 -0.02 -0.02 -0.01 0.44 0.07 0.14 -0.04 0.01 0.00 107 1 0.01 -0.07 0.04 0.08 -0.05 0.01 0.01 0.05 -0.01 108 1 -0.00 -0.08 0.01 -0.14 -0.06 0.02 0.06 0.06 0.00 109 1 0.01 -0.05 0.04 -0.04 0.12 -0.08 0.03 0.02 0.04 110 1 -0.05 0.04 -0.02 -0.02 0.00 0.01 0.17 -0.12 0.04 111 1 0.02 0.06 -0.06 -0.01 0.01 0.01 0.00 -0.16 0.15 112 1 0.06 0.05 0.09 0.05 0.05 0.02 0.02 0.09 -0.03 113 1 0.03 0.06 0.09 0.01 0.05 -0.01 -0.04 0.11 -0.05 114 1 0.11 0.03 0.07 0.03 0.01 0.01 -0.03 0.08 -0.03 115 1 0.01 0.01 0.01 -0.11 -0.01 0.08 0.05 0.03 -0.06 116 1 0.02 -0.02 0.03 -0.05 0.03 0.14 -0.00 0.07 -0.11 117 1 -0.00 0.00 0.04 -0.05 0.01 0.09 0.07 0.05 -0.09 118 1 -0.19 0.09 0.12 -0.03 0.01 0.02 0.04 -0.02 -0.02 119 1 -0.13 0.17 -0.04 -0.01 0.02 -0.00 0.01 -0.04 0.01 120 1 0.03 0.00 -0.02 -0.01 -0.00 0.04 -0.01 -0.02 -0.02 121 1 0.04 -0.01 -0.01 -0.04 0.01 0.03 0.02 -0.03 -0.00 122 1 -0.05 -0.06 0.09 -0.00 -0.01 0.01 -0.00 0.03 -0.02 123 1 -0.11 -0.03 0.10 -0.01 0.00 0.01 0.01 0.02 -0.02 124 1 -0.02 -0.01 0.00 0.04 0.01 0.00 0.10 0.04 0.03 125 1 0.00 -0.02 -0.01 -0.08 -0.05 -0.01 -0.10 -0.01 0.02 126 1 -0.07 -0.05 -0.01 0.05 -0.01 -0.01 -0.00 0.02 0.02 127 1 0.05 0.02 0.02 0.01 0.00 -0.00 -0.07 -0.02 -0.01 128 1 0.04 -0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.04 0.01 129 1 0.03 -0.02 0.02 0.04 -0.00 0.05 -0.02 0.04 -0.04 130 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.02 131 8 -0.01 0.01 -0.04 0.00 0.00 -0.00 -0.00 0.02 -0.02 132 6 -0.05 -0.03 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.03 133 1 0.01 0.07 0.07 -0.01 0.00 0.00 -0.01 -0.01 -0.06 134 1 -0.21 -0.08 0.06 -0.05 -0.01 -0.00 0.06 0.05 -0.06 135 1 -0.02 -0.11 -0.12 -0.01 -0.03 -0.03 -0.00 0.04 0.01 136 7 0.07 -0.05 0.02 0.02 -0.00 0.00 -0.02 -0.02 0.03 137 1 0.08 -0.02 -0.01 0.02 0.00 -0.00 -0.02 -0.01 0.03 138 1 0.07 -0.06 0.03 0.02 -0.00 0.00 -0.02 -0.04 0.05 139 6 0.01 0.04 -0.00 -0.01 -0.03 -0.01 -0.00 0.02 -0.00 140 8 -0.00 0.05 -0.00 0.01 -0.05 -0.00 -0.01 0.01 -0.00 141 6 -0.06 0.03 -0.01 0.05 -0.00 0.02 -0.00 0.03 0.01 142 1 -0.03 0.04 -0.06 0.02 -0.02 0.08 -0.01 0.03 0.02 143 1 -0.13 0.03 -0.05 0.11 0.01 0.05 0.01 0.04 0.01 144 1 -0.08 0.02 0.07 0.07 0.01 -0.05 0.00 0.03 0.00 145 7 0.02 -0.12 0.02 -0.02 0.12 -0.01 0.00 -0.03 -0.02 146 1 -0.00 -0.11 0.05 -0.02 0.12 -0.02 -0.00 -0.03 -0.02 147 1 0.05 -0.10 0.04 -0.03 0.08 -0.04 0.01 -0.02 -0.02 148 6 0.01 0.03 -0.01 0.01 0.02 -0.01 -0.01 -0.03 0.01 149 8 0.01 0.06 -0.01 0.00 0.03 -0.01 -0.02 -0.05 0.04 150 6 -0.03 0.01 0.00 0.00 0.01 -0.02 0.02 -0.00 0.02 151 1 -0.04 0.01 0.00 0.01 0.01 -0.01 0.04 0.02 0.02 152 1 -0.02 -0.01 0.02 0.00 0.01 -0.02 0.01 0.00 -0.01 153 1 -0.04 0.02 -0.01 -0.01 0.02 -0.01 0.02 -0.01 0.05 154 7 -0.11 0.04 0.07 -0.04 0.01 0.06 -0.01 -0.01 0.02 155 1 -0.11 0.01 0.06 -0.06 0.01 0.05 -0.03 0.01 0.02 156 1 -0.18 0.07 0.08 -0.06 0.01 0.06 -0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 146.3913 148.9370 151.2722 Red. masses -- 3.0511 3.3079 5.4861 Frc consts -- 0.0385 0.0432 0.0740 IR Inten -- 3.5820 6.1355 0.2314 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.01 0.01 0.04 0.04 0.06 -0.00 -0.01 -0.02 2 1 -0.00 0.01 0.01 0.03 0.04 0.05 -0.00 -0.01 -0.02 3 6 -0.00 0.00 0.00 0.05 0.01 -0.00 -0.01 -0.00 -0.00 4 1 -0.01 0.01 -0.00 0.02 0.04 -0.04 -0.00 -0.01 0.01 5 6 0.01 -0.00 0.00 0.07 -0.03 -0.02 -0.02 0.01 0.01 6 1 0.01 -0.01 0.01 0.09 -0.07 0.02 -0.02 0.02 -0.01 7 1 0.01 -0.01 -0.01 0.07 -0.05 -0.07 -0.02 0.02 0.02 8 6 0.00 0.00 0.00 0.05 0.00 -0.03 -0.01 0.00 0.01 9 1 0.00 0.01 0.01 0.08 0.01 -0.04 -0.02 0.00 0.01 10 1 0.00 0.00 0.01 0.03 0.03 -0.04 -0.01 0.00 0.01 11 16 -0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.01 12 6 -0.03 -0.01 0.01 -0.07 -0.06 -0.03 0.02 0.02 0.00 13 1 -0.02 -0.03 0.01 -0.06 -0.12 -0.01 0.02 0.03 -0.01 14 1 -0.05 -0.01 0.01 -0.13 -0.05 -0.03 0.04 0.02 0.00 15 1 -0.03 0.01 0.00 -0.09 -0.04 -0.03 0.03 0.01 0.01 16 6 0.00 -0.00 -0.00 0.08 -0.02 -0.02 -0.02 0.00 0.01 17 8 0.00 -0.01 -0.01 0.07 -0.04 -0.03 -0.01 0.01 0.01 18 7 0.13 0.00 -0.03 -0.01 0.00 0.00 -0.15 0.04 0.11 19 1 0.13 0.01 -0.03 -0.01 0.00 0.00 -0.12 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138 1 -0.06 -0.08 0.09 -0.01 -0.03 0.04 0.06 0.07 -0.07 139 6 -0.01 -0.03 -0.00 -0.00 0.05 0.01 0.00 0.01 -0.00 140 8 0.01 -0.02 -0.00 -0.01 0.06 0.01 0.00 0.01 -0.00 141 6 0.02 -0.04 -0.01 -0.01 0.05 0.01 -0.01 0.02 0.01 142 1 0.03 -0.04 -0.02 -0.01 0.05 0.01 -0.01 0.02 0.01 143 1 0.03 -0.06 -0.00 -0.01 0.05 0.01 -0.01 0.03 0.00 144 1 0.03 -0.03 -0.03 -0.01 0.04 0.01 -0.01 0.02 0.02 145 7 -0.02 0.06 0.01 0.01 -0.07 -0.02 -0.01 -0.01 -0.01 146 1 -0.01 0.06 -0.00 0.01 -0.07 -0.01 -0.01 -0.01 -0.01 147 1 -0.03 0.03 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 148 6 0.02 0.04 0.01 -0.00 0.00 0.02 0.02 0.05 0.03 149 8 0.03 0.11 -0.04 0.00 -0.01 0.01 0.05 0.13 -0.05 150 6 -0.05 -0.05 -0.05 0.03 -0.00 -0.02 -0.06 -0.07 -0.06 151 1 -0.08 -0.14 -0.04 0.04 -0.04 -0.01 -0.08 -0.19 -0.05 152 1 -0.04 -0.07 -0.02 0.03 0.03 -0.03 -0.05 -0.10 -0.03 153 1 -0.08 -0.01 -0.16 0.05 -0.01 -0.04 -0.10 -0.02 -0.20 154 7 -0.00 0.00 -0.01 0.04 0.01 -0.00 0.03 0.01 -0.02 155 1 0.02 -0.00 -0.00 0.02 0.02 -0.00 0.05 0.02 -0.01 156 1 0.00 0.00 -0.01 0.07 -0.01 -0.00 0.04 0.01 -0.03 61 62 63 A A A Frequencies -- 173.1933 176.0661 177.5716 Red. masses -- 2.1265 3.7041 3.9056 Frc consts -- 0.0376 0.0677 0.0726 IR Inten -- 4.4148 4.6310 0.4788 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.06 0.02 -0.01 -0.04 -0.03 -0.02 -0.04 0.00 2 1 -0.02 -0.07 0.03 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 3 6 0.01 -0.04 0.02 -0.01 -0.02 -0.00 -0.01 -0.02 0.01 4 1 0.01 -0.04 0.03 0.00 -0.04 0.02 -0.00 -0.03 0.01 5 6 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 6 1 -0.03 -0.02 0.00 -0.02 0.03 -0.01 -0.01 -0.01 0.01 7 1 -0.05 -0.04 0.02 -0.02 0.01 0.04 -0.03 -0.02 0.01 8 6 -0.01 0.03 -0.06 -0.01 0.01 0.01 -0.01 0.02 -0.02 9 1 0.06 0.04 -0.10 -0.02 0.01 0.03 0.02 0.03 -0.03 10 1 -0.07 0.06 -0.10 -0.00 -0.02 0.01 -0.03 0.03 -0.03 11 16 0.01 0.01 -0.03 0.02 0.03 -0.00 -0.01 0.02 -0.01 12 6 0.04 0.08 0.02 -0.01 0.03 0.03 0.01 0.06 0.02 13 1 0.05 0.06 -0.05 -0.01 0.03 0.05 0.02 0.04 -0.05 14 1 -0.01 0.04 0.12 -0.00 0.03 0.04 -0.04 0.03 0.09 15 1 0.09 0.18 0.05 -0.03 0.05 0.01 0.05 0.14 0.04 16 6 0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 17 8 0.02 0.03 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 18 7 -0.02 -0.01 -0.00 0.01 0.02 -0.02 0.03 0.00 0.01 19 1 -0.02 -0.01 0.00 0.01 0.02 -0.02 0.04 0.00 0.01 20 6 -0.01 -0.01 -0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 21 1 -0.01 -0.02 0.00 -0.00 0.06 0.00 0.01 0.01 -0.00 22 6 0.00 -0.00 -0.01 -0.03 -0.00 0.03 0.01 0.00 -0.00 23 1 0.00 0.01 -0.01 -0.03 -0.06 0.06 0.01 0.02 -0.02 24 1 0.01 -0.01 -0.01 -0.08 0.03 0.07 0.03 -0.00 -0.01 25 16 -0.00 0.01 -0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 0.02 27 8 0.00 -0.00 -0.00 -0.01 -0.02 -0.03 0.00 0.02 0.02 28 7 -0.01 -0.02 -0.03 -0.00 0.01 0.03 0.02 0.04 0.04 29 1 -0.01 -0.01 -0.02 -0.00 0.01 0.04 0.03 0.02 0.01 30 6 -0.01 0.00 -0.01 0.02 0.01 0.01 0.01 0.01 0.02 31 1 -0.01 0.02 -0.02 0.04 0.00 0.01 0.05 -0.01 0.02 32 6 0.01 -0.00 0.00 0.02 -0.00 0.04 -0.02 0.03 0.03 33 1 0.01 -0.02 0.01 0.04 -0.03 0.05 -0.03 0.04 0.02 34 1 0.01 0.01 0.02 0.03 0.03 0.06 -0.01 0.02 0.01 35 16 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.04 -0.01 0.06 36 6 -0.00 0.01 0.00 0.01 0.01 -0.02 0.00 -0.03 -0.00 37 8 -0.01 0.01 0.00 0.03 0.05 -0.03 0.00 -0.03 -0.01 38 7 0.00 0.02 0.00 -0.03 -0.02 -0.02 0.01 -0.05 -0.00 39 1 0.00 0.01 0.00 -0.04 -0.04 -0.02 0.02 -0.04 -0.02 40 6 -0.00 0.01 -0.00 -0.02 -0.01 -0.03 0.03 -0.04 0.03 41 1 -0.00 0.00 -0.01 -0.03 -0.03 -0.05 0.04 -0.00 0.06 42 6 -0.02 0.02 -0.00 -0.01 0.02 -0.04 0.11 -0.08 0.03 43 1 -0.06 0.02 0.01 -0.05 0.02 -0.02 0.27 -0.07 -0.04 44 1 -0.03 0.03 -0.03 0.00 0.07 -0.07 0.12 -0.18 0.16 45 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 0.02 0.01 -0.04 46 7 0.01 0.00 0.01 0.06 -0.00 -0.02 -0.08 -0.01 -0.02 47 1 0.02 0.02 0.01 0.08 0.01 -0.05 -0.10 -0.07 -0.01 48 6 0.02 -0.01 0.00 0.06 -0.02 0.05 -0.12 0.07 -0.03 49 1 0.04 -0.01 -0.00 0.08 -0.02 0.07 -0.19 0.07 -0.03 50 7 0.01 -0.03 0.01 0.04 -0.03 0.07 -0.06 0.13 -0.06 51 6 -0.01 -0.02 0.02 0.02 -0.03 0.02 0.02 0.10 -0.07 52 1 -0.02 -0.03 0.02 0.01 -0.05 0.03 0.08 0.14 -0.08 53 6 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 54 8 0.02 0.01 0.01 0.03 -0.01 0.03 -0.07 -0.02 -0.03 55 26 -0.00 -0.02 -0.00 0.01 0.00 0.01 -0.00 0.04 -0.01 56 6 0.01 0.00 -0.01 -0.00 0.01 0.03 0.04 0.00 0.02 57 6 -0.07 -0.01 -0.02 0.08 0.01 0.02 0.04 -0.01 0.02 58 6 0.01 -0.00 0.01 -0.09 -0.02 -0.04 0.00 0.00 -0.01 59 6 0.02 -0.01 0.01 -0.07 -0.01 -0.02 0.00 0.01 -0.01 60 7 -0.02 -0.00 -0.02 0.03 0.02 0.03 0.07 0.01 0.02 61 6 0.00 0.01 -0.01 0.01 0.01 0.04 0.07 0.00 0.02 62 6 0.01 0.01 -0.02 -0.02 0.00 0.05 0.06 -0.00 0.02 63 6 -0.01 0.00 -0.02 -0.03 -0.00 0.04 0.03 -0.01 0.02 64 6 -0.04 -0.00 -0.02 0.03 0.01 0.03 0.05 -0.01 0.02 65 6 0.00 -0.00 -0.02 -0.12 -0.04 0.05 -0.09 -0.03 0.01 66 6 0.01 0.01 -0.00 0.00 0.00 0.05 0.03 -0.01 0.00 67 6 -0.00 0.05 0.00 0.02 -0.05 0.01 0.02 0.01 -0.03 68 6 0.03 0.00 -0.02 0.04 0.00 -0.00 0.01 -0.00 -0.03 69 8 0.06 0.02 -0.01 0.06 0.06 0.00 0.01 0.01 -0.03 70 8 0.02 -0.04 -0.05 0.03 -0.02 -0.04 0.02 -0.03 -0.02 71 7 -0.01 -0.00 -0.00 0.03 0.02 -0.02 0.01 -0.01 0.01 72 6 -0.04 -0.00 -0.01 0.06 0.02 -0.01 0.03 -0.02 0.01 73 6 -0.02 0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 0.01 74 6 0.00 0.01 0.01 -0.07 -0.01 -0.04 0.04 -0.02 0.01 75 6 0.00 0.00 0.01 -0.05 -0.01 -0.04 0.02 -0.01 0.00 76 6 0.03 0.02 0.01 0.02 0.02 -0.03 -0.03 -0.05 0.00 77 6 0.00 0.01 -0.00 -0.03 0.01 -0.02 0.02 -0.02 0.02 78 6 0.02 -0.02 -0.02 -0.03 0.14 -0.02 -0.02 -0.06 0.06 79 7 0.01 -0.01 0.01 -0.03 -0.01 -0.03 -0.04 0.01 -0.01 80 6 0.01 -0.01 0.01 -0.04 -0.01 -0.04 -0.02 0.01 -0.01 81 6 0.00 -0.01 0.01 -0.00 0.00 -0.03 -0.02 0.01 -0.01 82 6 0.00 -0.01 0.01 0.02 0.00 -0.03 -0.01 0.01 -0.01 83 6 0.01 -0.01 0.01 -0.03 -0.01 -0.03 -0.02 0.00 -0.01 84 6 -0.02 -0.02 -0.01 0.04 0.01 -0.01 -0.01 0.01 -0.00 85 6 0.00 0.01 0.01 0.03 -0.02 -0.02 -0.03 -0.01 -0.01 86 6 0.01 0.04 0.00 0.01 -0.07 -0.02 -0.04 -0.04 -0.04 87 7 -0.00 -0.01 0.00 -0.05 -0.01 0.01 0.02 0.01 -0.00 88 6 0.01 -0.01 0.00 -0.06 -0.01 0.01 0.00 0.01 -0.00 89 6 0.00 -0.01 -0.00 -0.04 0.00 0.02 -0.02 -0.00 -0.00 90 6 -0.00 -0.02 0.00 -0.01 0.01 0.02 -0.04 -0.02 0.00 91 6 0.00 -0.01 -0.00 -0.02 0.01 0.02 -0.00 -0.00 0.01 92 6 0.01 -0.01 0.00 0.02 0.03 0.02 0.03 0.04 0.00 93 6 -0.03 -0.01 0.03 0.03 0.01 -0.03 -0.03 -0.02 0.01 94 6 -0.03 -0.00 0.00 0.03 0.00 -0.04 0.02 -0.08 0.02 95 6 0.00 0.01 0.00 0.01 -0.02 -0.03 0.01 -0.04 -0.02 96 8 0.03 -0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.04 -0.03 97 8 0.00 0.05 0.01 0.01 -0.06 -0.05 0.00 -0.04 -0.02 98 1 0.00 -0.01 -0.00 0.06 0.03 -0.02 0.03 0.06 -0.05 99 1 0.01 -0.02 0.01 0.04 0.06 0.07 0.04 0.02 0.04 100 1 0.02 -0.01 0.00 0.03 0.04 0.02 0.07 0.06 0.02 101 1 0.01 -0.01 0.03 -0.02 -0.03 -0.11 0.01 0.02 0.03 102 1 0.01 -0.04 -0.07 -0.02 0.05 0.12 0.00 0.01 -0.04 103 1 -0.08 -0.02 -0.02 0.19 0.02 -0.01 -0.05 0.00 -0.00 104 1 0.05 0.05 0.03 -0.01 -0.02 -0.03 -0.08 -0.10 -0.03 105 1 0.06 -0.01 -0.02 0.00 0.08 -0.05 -0.08 -0.02 0.04 106 1 0.01 0.03 0.02 0.07 0.02 0.00 -0.01 -0.07 -0.02 107 1 -0.07 0.03 -0.03 -0.34 0.05 0.06 -0.20 0.01 0.05 108 1 0.09 0.04 -0.04 0.06 0.08 0.03 -0.05 0.02 0.04 109 1 0.01 -0.09 0.03 -0.12 -0.31 0.07 -0.11 -0.15 -0.04 110 1 -0.05 -0.01 -0.00 0.02 0.01 -0.04 0.13 -0.10 0.02 111 1 -0.02 0.00 -0.01 0.04 0.01 -0.05 -0.01 -0.13 0.11 112 1 0.03 0.04 -0.01 -0.01 -0.08 -0.02 -0.05 -0.03 -0.03 113 1 -0.01 0.06 0.01 0.04 -0.10 -0.03 -0.02 -0.05 -0.08 114 1 0.02 0.05 -0.00 -0.00 -0.09 -0.02 -0.09 -0.06 -0.04 115 1 0.03 -0.03 -0.00 -0.06 0.19 -0.06 -0.04 -0.07 0.05 116 1 0.01 -0.01 -0.02 -0.06 0.18 -0.05 0.01 -0.08 0.10 117 1 0.02 -0.02 -0.04 0.04 0.18 0.05 -0.06 -0.07 0.05 118 1 -0.03 0.06 0.06 0.05 -0.07 -0.06 0.01 0.01 -0.02 119 1 -0.02 0.10 -0.04 0.00 -0.12 0.04 0.01 0.01 -0.03 120 1 -0.01 -0.02 0.06 0.02 0.04 -0.06 -0.02 0.01 0.02 121 1 -0.06 -0.00 0.03 0.06 -0.02 -0.03 -0.04 -0.01 0.01 122 1 0.00 -0.00 -0.00 0.04 0.02 0.06 0.04 0.00 0.00 123 1 0.01 0.01 -0.00 -0.01 0.02 0.07 0.01 -0.03 0.01 124 1 0.02 -0.01 0.01 -0.08 0.01 -0.02 0.00 0.01 -0.01 125 1 0.02 0.00 0.02 -0.15 -0.04 -0.04 0.02 0.00 -0.02 126 1 -0.09 -0.01 -0.02 0.09 -0.00 0.03 0.04 -0.01 0.02 127 1 0.02 0.00 -0.02 0.00 0.01 0.03 0.03 -0.00 0.02 128 1 -0.01 0.01 0.02 0.06 -0.03 -0.04 -0.03 -0.02 -0.02 129 1 -0.01 0.01 -0.01 0.01 0.00 0.00 0.02 -0.03 0.02 130 6 -0.03 -0.02 0.04 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 131 8 -0.03 0.02 0.01 -0.00 0.02 -0.03 -0.01 0.01 0.01 132 6 -0.03 0.01 0.11 -0.01 0.01 0.04 -0.01 0.01 0.05 133 1 -0.32 -0.19 -0.12 -0.09 -0.02 -0.02 -0.15 -0.09 -0.06 134 1 0.41 0.12 -0.03 0.11 0.02 0.02 0.21 0.06 -0.01 135 1 -0.12 0.14 0.53 -0.04 0.05 0.16 -0.05 0.08 0.25 136 7 -0.01 0.01 -0.02 -0.04 -0.02 0.01 -0.03 -0.00 -0.01 137 1 -0.01 -0.00 -0.02 -0.04 -0.02 -0.00 -0.03 -0.01 -0.01 138 1 -0.00 0.05 -0.04 -0.04 -0.01 0.01 -0.02 0.01 -0.01 139 6 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.01 0.00 0.00 140 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 141 6 0.01 -0.01 -0.01 -0.01 0.04 0.02 -0.01 -0.00 0.00 142 1 0.01 -0.01 -0.00 -0.02 0.03 0.04 -0.01 0.00 -0.01 143 1 0.01 -0.02 0.00 -0.01 0.07 0.01 -0.02 -0.00 -0.01 144 1 0.01 -0.00 -0.02 -0.01 0.03 0.02 -0.02 -0.01 0.02 145 7 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 0.01 0.02 146 1 -0.00 0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.02 147 1 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 148 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.02 0.04 0.01 149 8 -0.01 -0.03 0.01 0.01 0.01 0.01 0.02 0.07 -0.02 150 6 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.02 151 1 0.01 0.03 0.01 0.01 -0.03 -0.00 -0.02 -0.03 -0.01 152 1 0.01 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.01 153 1 0.02 -0.00 0.04 0.01 -0.00 -0.03 -0.02 0.02 -0.06 154 7 -0.01 -0.00 0.01 -0.06 -0.02 0.05 0.05 0.02 -0.05 155 1 -0.01 -0.00 0.01 -0.09 -0.03 0.03 0.09 0.03 -0.03 156 1 -0.00 -0.00 0.02 -0.05 -0.03 0.07 0.03 0.03 -0.09 64 65 66 A A A Frequencies -- 185.1726 186.5364 191.6264 Red. masses -- 4.4038 2.7249 3.9316 Frc consts -- 0.0890 0.0559 0.0851 IR Inten -- 5.5905 4.1582 7.5586 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 2 1 0.01 0.02 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 3 6 0.01 0.01 0.00 0.03 -0.01 -0.02 0.00 -0.01 -0.01 4 1 0.00 0.02 -0.01 0.04 0.02 -0.04 0.00 -0.00 -0.01 5 6 0.01 -0.00 -0.01 0.04 -0.05 -0.04 0.01 -0.01 -0.00 6 1 0.01 -0.01 0.00 0.09 -0.08 0.01 0.03 -0.02 0.01 7 1 0.01 -0.01 -0.02 0.05 -0.08 -0.10 0.01 -0.02 -0.03 8 6 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 9 1 0.00 0.00 -0.01 0.04 -0.00 -0.05 -0.00 0.02 0.02 10 1 -0.01 0.03 0.01 -0.01 0.10 0.01 0.01 0.00 0.01 11 16 -0.04 -0.02 0.02 -0.10 -0.06 0.09 -0.01 0.02 -0.00 12 6 0.03 0.01 -0.01 0.20 0.08 0.01 -0.02 0.02 0.00 13 1 0.04 0.01 -0.08 0.26 0.01 -0.44 -0.00 -0.02 -0.04 14 1 0.01 0.00 0.01 -0.05 -0.01 0.23 -0.08 0.01 0.04 15 1 0.10 0.02 0.03 0.56 0.32 0.19 0.02 0.08 0.02 16 6 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 17 8 0.01 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 18 7 -0.09 -0.06 0.02 0.02 0.01 -0.01 -0.00 -0.01 -0.01 19 1 -0.13 -0.06 0.03 0.03 0.01 -0.01 -0.01 -0.01 -0.01 20 6 -0.01 -0.08 0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.01 21 1 -0.02 -0.18 0.00 0.00 0.05 0.00 -0.01 -0.01 -0.02 22 6 0.06 0.00 -0.10 -0.02 -0.00 0.03 0.00 0.00 -0.02 23 1 0.04 0.13 -0.16 -0.01 -0.04 0.05 0.00 0.01 -0.02 24 1 0.14 -0.08 -0.21 -0.05 0.02 0.06 -0.00 -0.01 -0.03 25 16 -0.03 0.14 -0.02 0.01 -0.03 0.01 -0.01 0.05 0.00 26 6 -0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 27 8 0.02 0.06 0.06 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 28 7 0.00 0.01 -0.03 -0.01 0.00 0.00 -0.03 -0.02 -0.04 29 1 0.00 0.00 -0.03 -0.01 0.00 0.01 -0.04 -0.01 -0.03 30 6 0.02 0.04 -0.01 0.00 0.00 0.00 -0.03 0.01 -0.00 31 1 0.08 0.10 -0.05 0.00 0.01 -0.00 -0.07 0.05 -0.01 32 6 0.04 0.03 0.14 0.01 0.00 0.02 -0.01 0.00 -0.00 33 1 0.06 -0.10 0.20 0.01 -0.02 0.02 0.00 -0.01 0.00 34 1 0.09 0.14 0.23 0.01 0.01 0.03 -0.00 0.02 0.01 35 16 -0.01 -0.01 0.05 0.00 0.00 0.00 0.02 0.03 -0.02 36 6 0.01 0.01 -0.03 -0.00 0.01 -0.00 -0.03 0.01 0.04 37 8 0.01 0.02 -0.03 -0.01 -0.01 -0.00 -0.08 -0.06 0.06 38 7 0.01 -0.01 -0.03 0.00 0.02 -0.00 -0.01 0.05 0.04 39 1 0.02 0.01 -0.03 0.00 0.01 -0.01 0.01 0.07 0.04 40 6 0.02 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.02 0.04 41 1 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.03 0.06 42 6 0.05 -0.02 -0.02 0.01 -0.01 0.01 -0.04 0.01 0.06 43 1 0.10 -0.02 -0.04 0.02 -0.01 -0.00 -0.05 0.01 0.06 44 1 0.06 -0.04 0.03 0.01 -0.02 0.02 -0.04 0.02 0.05 45 6 0.04 -0.01 -0.04 -0.00 -0.00 0.00 -0.03 0.01 0.04 46 7 0.02 -0.01 -0.02 -0.01 -0.00 0.01 -0.02 0.01 0.03 47 1 0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.02 0.02 0.07 48 6 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.05 49 1 -0.01 0.01 0.03 -0.01 -0.00 -0.01 0.01 -0.01 -0.07 50 7 0.01 0.01 0.01 -0.00 0.00 -0.02 0.01 -0.02 -0.09 51 6 0.03 0.00 -0.03 0.00 0.00 -0.02 -0.01 -0.01 -0.04 52 1 0.04 0.01 -0.04 0.01 0.00 -0.02 -0.01 -0.01 -0.06 53 6 0.01 0.00 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 54 8 0.03 0.01 0.02 0.01 0.01 0.00 -0.06 -0.04 -0.04 55 26 -0.03 -0.02 0.01 0.00 -0.01 0.01 0.05 0.01 -0.03 56 6 0.03 0.01 0.02 -0.04 -0.00 -0.02 0.04 -0.01 0.02 57 6 0.01 0.00 -0.00 0.05 0.02 -0.01 0.04 -0.01 -0.01 58 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 59 6 -0.08 -0.05 0.01 -0.02 -0.00 -0.01 -0.03 -0.01 -0.01 60 7 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.05 -0.01 -0.00 61 6 0.00 0.01 0.02 -0.03 -0.00 -0.02 0.03 -0.01 0.02 62 6 -0.00 0.01 0.02 -0.03 0.00 -0.02 0.00 -0.03 0.03 63 6 0.00 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.04 0.02 64 6 -0.00 0.01 0.02 0.01 0.01 -0.02 0.04 -0.02 -0.00 65 6 0.02 0.01 0.03 -0.01 0.01 -0.02 -0.00 -0.08 0.03 66 6 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.04 0.05 67 6 -0.00 -0.01 -0.02 -0.00 -0.00 0.03 -0.00 -0.07 0.00 68 6 -0.02 -0.01 -0.01 -0.01 0.02 0.04 -0.01 -0.01 0.00 69 8 -0.04 -0.02 -0.02 -0.01 0.01 0.04 -0.01 0.02 -0.00 70 8 -0.01 0.01 0.01 -0.01 0.06 0.03 -0.01 0.01 -0.00 71 7 0.01 0.01 -0.03 0.01 -0.01 -0.00 0.01 0.00 -0.03 72 6 0.01 0.01 -0.03 0.03 0.01 -0.00 0.02 -0.00 -0.02 73 6 0.02 0.02 -0.04 0.01 0.00 -0.00 -0.00 0.00 -0.03 74 6 0.04 0.03 -0.04 -0.01 -0.01 -0.00 -0.03 0.00 -0.03 75 6 0.02 0.02 -0.03 -0.00 -0.01 -0.00 -0.02 0.00 -0.02 76 6 -0.05 -0.00 -0.05 -0.02 0.00 -0.01 0.01 0.02 -0.03 77 6 0.02 0.04 -0.03 -0.01 -0.01 -0.00 -0.01 0.02 -0.02 78 6 0.04 0.08 -0.06 -0.01 -0.00 -0.00 0.02 0.14 -0.05 79 7 -0.05 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 80 6 -0.02 -0.06 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.00 81 6 -0.01 -0.05 -0.02 -0.00 -0.00 -0.01 -0.02 0.01 0.02 82 6 0.00 -0.03 -0.01 -0.01 0.00 -0.00 -0.06 -0.00 0.02 83 6 -0.05 -0.05 -0.00 -0.02 -0.00 -0.00 -0.04 -0.00 0.01 84 6 -0.03 -0.06 -0.05 0.01 0.00 -0.00 0.05 0.03 0.06 85 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.03 0.04 86 6 0.00 -0.01 -0.05 0.01 -0.00 0.02 0.05 0.11 0.18 87 7 -0.02 -0.03 0.03 -0.00 0.01 -0.01 0.06 0.01 -0.00 88 6 -0.05 -0.04 0.03 -0.01 0.00 -0.01 0.02 0.00 -0.01 89 6 -0.00 -0.03 0.04 -0.00 0.00 -0.02 0.00 -0.00 0.00 90 6 0.04 -0.01 0.04 -0.01 0.01 -0.02 -0.01 -0.02 0.01 91 6 0.02 -0.01 0.03 -0.01 0.00 -0.02 0.04 -0.00 0.01 92 6 0.04 -0.03 0.04 -0.00 0.01 -0.02 0.02 0.03 0.00 93 6 0.02 -0.01 0.03 0.00 0.01 -0.02 -0.03 -0.03 0.03 94 6 -0.02 0.03 -0.01 -0.00 0.02 -0.00 0.01 -0.07 0.02 95 6 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.01 96 8 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.03 -0.03 97 8 -0.01 0.03 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 98 1 0.07 -0.05 0.04 -0.00 0.01 -0.02 0.02 0.05 -0.04 99 1 0.05 -0.01 0.08 -0.00 0.01 -0.02 0.03 0.03 0.02 100 1 0.03 -0.05 0.03 0.00 0.01 -0.02 0.04 0.05 0.02 101 1 -0.02 -0.05 -0.04 -0.01 -0.01 -0.04 0.03 -0.01 0.00 102 1 -0.02 -0.09 -0.08 -0.01 0.02 0.04 0.01 0.11 0.16 103 1 -0.07 -0.04 -0.06 0.06 0.01 -0.00 0.18 0.01 0.08 104 1 -0.00 0.07 -0.08 -0.02 0.00 -0.03 0.03 0.05 -0.03 105 1 -0.04 -0.10 0.02 -0.03 -0.00 0.01 0.02 0.01 -0.04 106 1 -0.17 -0.00 -0.09 -0.03 0.00 -0.02 -0.02 0.04 -0.01 107 1 0.06 -0.01 0.03 -0.05 0.03 -0.03 0.07 -0.12 0.08 108 1 -0.02 -0.03 0.02 0.02 0.04 -0.02 -0.10 -0.15 0.03 109 1 0.02 0.06 0.02 -0.01 -0.03 -0.02 -0.01 0.01 -0.01 110 1 -0.11 0.03 -0.02 -0.01 0.03 0.00 0.09 -0.09 0.02 111 1 0.01 0.08 -0.08 -0.00 0.02 -0.01 -0.01 -0.11 0.09 112 1 0.03 0.00 -0.04 0.00 -0.00 0.02 0.06 0.14 0.22 113 1 0.01 0.00 -0.08 0.00 -0.00 0.02 -0.04 0.18 0.25 114 1 -0.03 -0.02 -0.05 0.02 -0.01 0.02 0.19 0.10 0.20 115 1 0.10 0.18 -0.10 -0.01 -0.01 -0.00 0.05 0.24 -0.10 116 1 0.05 -0.00 -0.13 -0.01 0.00 -0.00 0.00 0.10 -0.14 117 1 0.00 0.09 0.04 -0.00 -0.00 -0.00 0.05 0.17 0.06 118 1 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.01 -0.09 -0.06 119 1 -0.00 -0.03 -0.00 0.02 -0.01 0.04 -0.01 -0.13 0.04 120 1 0.02 -0.03 0.04 -0.01 0.01 -0.03 -0.01 -0.02 0.06 121 1 0.00 -0.04 0.04 0.01 0.02 -0.02 -0.06 -0.02 0.03 122 1 0.01 0.02 0.00 -0.04 -0.00 -0.02 0.04 -0.04 0.07 123 1 -0.01 -0.00 0.01 0.01 0.02 -0.03 -0.04 -0.03 0.08 124 1 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 -0.08 -0.04 -0.01 125 1 0.02 -0.01 0.02 -0.01 -0.01 -0.01 -0.04 -0.01 -0.01 126 1 0.02 -0.02 0.00 0.07 0.03 -0.01 0.04 -0.02 -0.01 127 1 0.05 0.01 0.01 -0.05 -0.01 -0.02 0.02 -0.01 0.02 128 1 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.01 0.03 0.03 129 1 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 130 6 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 131 8 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 132 6 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 133 1 0.04 0.02 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 134 1 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 0.04 0.01 -0.00 135 1 0.01 -0.02 -0.06 0.01 -0.02 -0.01 -0.00 0.02 0.03 136 7 0.01 0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.00 137 1 0.02 0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 138 1 0.02 0.01 -0.00 -0.02 0.01 -0.01 -0.02 -0.01 0.00 139 6 -0.03 -0.05 0.01 0.01 0.01 -0.00 0.00 -0.02 -0.01 140 8 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 141 6 0.04 -0.10 -0.05 -0.01 0.03 0.01 0.00 -0.02 -0.00 142 1 0.07 -0.09 -0.08 -0.02 0.02 0.03 0.00 -0.02 -0.01 143 1 0.07 -0.18 -0.02 -0.01 0.05 0.01 -0.00 -0.02 -0.01 144 1 0.06 -0.07 -0.10 -0.01 0.02 0.03 0.00 -0.01 -0.00 145 7 -0.02 0.08 0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.01 146 1 -0.01 0.10 0.02 0.00 -0.02 -0.00 -0.01 -0.00 -0.02 147 1 -0.02 0.00 -0.03 0.00 0.00 0.01 -0.02 -0.01 -0.02 148 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 149 8 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.03 -0.05 0.00 150 6 0.04 0.05 0.00 0.00 0.00 0.00 0.01 0.02 0.02 151 1 0.04 0.07 0.00 0.01 0.00 0.00 0.02 0.06 0.01 152 1 0.03 0.07 -0.01 0.00 0.01 -0.00 0.01 0.04 0.00 153 1 0.06 0.03 0.04 0.01 -0.00 0.00 0.03 0.00 0.06 154 7 -0.01 0.00 0.02 0.01 0.01 0.00 0.05 0.00 -0.06 155 1 -0.03 -0.00 0.01 0.01 0.01 0.00 0.09 0.03 -0.03 156 1 -0.02 0.01 0.03 0.01 0.00 0.00 0.07 -0.00 -0.10 67 68 69 A A A Frequencies -- 192.9424 195.4981 200.9439 Red. masses -- 4.6227 4.7936 4.0171 Frc consts -- 0.1014 0.1079 0.0956 IR Inten -- 5.5763 9.2371 4.1008 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 -0.03 -0.00 -0.01 -0.00 -0.01 0.01 0.01 2 1 0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.01 0.02 0.01 3 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 4 1 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 5 6 -0.00 0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 6 1 -0.00 0.04 -0.01 -0.00 0.01 0.00 0.01 -0.03 0.01 7 1 -0.00 0.03 0.04 -0.00 0.00 0.01 0.02 -0.01 -0.03 8 6 0.00 -0.00 0.03 -0.00 0.00 0.01 0.01 -0.01 -0.00 9 1 -0.04 0.00 0.07 -0.01 0.00 0.01 0.01 -0.00 -0.00 10 1 0.03 -0.05 0.04 0.00 -0.01 0.01 0.00 -0.00 -0.00 11 16 0.04 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 12 6 -0.08 -0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.10 -0.01 0.16 -0.02 0.00 0.02 0.00 -0.02 -0.02 14 1 0.00 0.00 -0.07 -0.00 0.00 -0.01 -0.03 -0.01 0.02 15 1 -0.20 -0.11 -0.06 -0.03 -0.01 -0.01 0.01 0.02 0.01 16 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 17 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 18 7 0.03 0.01 -0.01 -0.06 -0.01 0.03 0.01 0.01 -0.06 19 1 0.03 0.01 -0.01 -0.07 -0.01 0.03 -0.01 -0.00 -0.05 20 6 0.00 0.02 -0.01 -0.00 -0.02 0.02 -0.03 0.05 -0.01 21 1 0.00 0.04 -0.01 0.00 -0.07 0.04 -0.02 0.12 0.00 22 6 -0.01 -0.00 0.02 0.02 -0.00 -0.02 -0.08 -0.02 0.09 23 1 -0.00 -0.03 0.03 0.02 0.05 -0.04 -0.06 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151 1 -0.00 0.05 0.00 0.03 -0.22 -0.02 0.01 -0.04 -0.00 152 1 0.00 0.01 0.02 -0.00 -0.04 -0.09 -0.00 -0.01 -0.01 153 1 -0.00 0.02 0.03 0.03 -0.08 -0.15 -0.01 -0.01 -0.03 154 7 0.03 0.01 -0.03 -0.06 -0.04 0.07 -0.02 -0.01 0.01 155 1 0.05 0.02 -0.01 -0.13 -0.04 0.03 -0.02 -0.01 0.01 156 1 0.02 0.02 -0.05 -0.03 -0.06 0.10 -0.02 -0.01 0.01 70 71 72 A A A Frequencies -- 205.5240 209.7757 211.9527 Red. masses -- 4.0173 4.0430 2.9147 Frc consts -- 0.1000 0.1048 0.0771 IR Inten -- 6.4021 2.8595 0.2507 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 -0.03 -0.03 -0.08 -0.08 0.04 -0.02 -0.01 2 1 -0.01 -0.02 -0.03 -0.00 -0.07 -0.07 0.03 -0.03 -0.02 3 6 0.01 -0.01 -0.04 0.02 -0.05 -0.07 0.03 -0.03 -0.00 4 1 0.02 -0.00 -0.04 0.03 -0.03 -0.07 0.03 -0.04 0.01 5 6 0.06 -0.04 -0.01 0.10 -0.07 -0.02 -0.02 0.01 -0.00 6 1 0.12 -0.07 0.04 0.20 -0.10 0.05 -0.03 0.05 -0.04 7 1 0.08 -0.06 -0.09 0.14 -0.10 -0.13 -0.05 0.02 0.05 8 6 0.02 0.00 0.04 0.05 -0.01 0.06 -0.02 0.01 -0.02 9 1 -0.01 0.03 0.10 -0.02 0.05 0.18 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0.03 0.01 -0.03 124 1 0.04 0.03 0.03 0.07 -0.00 0.01 0.13 0.09 0.02 125 1 -0.00 -0.03 -0.00 0.03 0.01 0.02 0.03 -0.01 -0.03 126 1 0.03 -0.00 -0.02 0.08 0.02 0.03 -0.04 -0.03 -0.02 127 1 -0.02 0.02 0.01 0.00 -0.03 0.01 -0.00 0.03 0.00 128 1 0.02 0.01 0.01 -0.02 0.03 0.03 -0.00 -0.01 -0.03 129 1 -0.01 -0.02 0.01 -0.02 -0.03 0.05 0.07 -0.02 0.02 130 6 0.03 -0.02 -0.04 -0.01 0.01 0.01 0.00 -0.00 -0.01 131 8 0.03 0.04 -0.08 -0.01 -0.01 0.02 0.01 0.01 -0.01 132 6 -0.02 -0.02 0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 133 1 -0.14 -0.01 0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 134 1 0.08 -0.03 0.06 -0.03 0.01 -0.01 0.03 0.00 -0.00 135 1 -0.04 -0.02 0.18 0.01 0.00 -0.04 -0.00 0.01 0.02 136 7 -0.05 -0.03 -0.04 0.02 0.01 0.01 -0.02 -0.01 -0.00 137 1 -0.06 -0.04 -0.06 0.02 0.01 0.02 -0.02 -0.02 -0.00 138 1 -0.07 0.02 -0.04 0.03 0.00 0.01 -0.03 -0.01 0.01 139 6 -0.00 0.00 0.01 -0.02 -0.01 -0.03 0.00 -0.02 -0.04 140 8 0.00 0.01 0.00 0.01 -0.05 -0.02 0.00 -0.08 -0.03 141 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 0.01 0.02 142 1 0.01 -0.01 -0.02 0.01 -0.01 0.04 -0.01 -0.00 0.06 143 1 0.01 -0.02 -0.00 0.03 0.04 0.01 -0.00 0.06 0.01 144 1 0.01 -0.00 -0.01 0.02 0.03 -0.01 -0.01 0.02 0.02 145 7 0.00 0.00 0.01 -0.03 -0.02 -0.04 -0.03 -0.01 -0.05 146 1 -0.00 0.01 0.01 -0.03 -0.00 -0.03 -0.02 -0.01 -0.07 147 1 0.01 -0.01 0.00 -0.03 0.02 -0.02 -0.06 0.04 -0.03 148 6 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.00 149 8 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.00 150 6 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 0.00 0.01 0.00 151 1 -0.01 -0.03 0.00 -0.02 -0.04 0.01 -0.00 0.01 0.00 152 1 -0.01 -0.03 0.00 -0.02 -0.06 0.01 0.00 0.00 0.01 153 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 -0.00 0.01 0.01 154 7 0.01 0.00 -0.01 0.01 0.01 0.02 0.00 -0.00 0.01 155 1 0.02 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 156 1 0.02 0.00 -0.01 -0.01 0.02 0.04 0.00 -0.00 0.02 76 77 78 A A A Frequencies -- 228.9568 231.8319 233.4567 Red. masses -- 3.3450 1.9825 1.3675 Frc consts -- 0.1033 0.0628 0.0439 IR Inten -- 11.3496 0.3302 8.4632 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.01 0.01 -0.07 0.02 0.03 -0.01 0.00 0.00 2 1 -0.00 0.00 0.01 -0.06 0.02 0.06 -0.01 0.00 0.01 3 6 -0.00 0.00 0.00 -0.01 0.03 -0.03 -0.00 0.00 -0.01 4 1 -0.00 0.01 -0.00 0.00 0.11 -0.09 0.00 0.02 -0.02 5 6 0.00 -0.01 -0.00 0.10 -0.10 -0.05 0.02 -0.02 -0.01 6 1 0.00 -0.01 0.00 0.22 -0.23 0.10 0.04 -0.04 0.02 7 1 0.00 -0.01 -0.01 0.16 -0.16 -0.26 0.03 -0.03 -0.05 8 6 -0.00 0.00 -0.01 0.04 0.02 -0.02 0.01 0.00 -0.00 9 1 0.01 0.00 -0.02 0.10 0.06 -0.02 0.02 0.01 -0.00 10 1 -0.01 0.02 -0.01 0.03 0.07 -0.02 0.01 0.01 -0.00 11 16 -0.02 -0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.04 0.10 0.04 0.01 0.02 0.01 13 1 -0.01 0.07 0.04 -0.07 0.38 0.31 -0.02 0.08 0.07 14 1 0.10 0.02 -0.04 0.43 0.14 -0.11 0.09 0.03 -0.02 15 1 -0.01 -0.06 -0.01 -0.18 -0.17 -0.07 -0.04 -0.04 -0.02 16 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.04 -0.02 -0.02 -0.01 -0.00 -0.00 18 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 1 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.01 20 6 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 22 6 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 23 1 -0.01 -0.04 0.03 -0.00 -0.00 -0.00 0.01 0.02 -0.01 24 1 -0.05 0.01 0.02 -0.01 0.00 -0.00 0.03 -0.00 0.00 25 16 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 28 7 0.05 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.05 -0.02 -0.04 0.00 -0.00 -0.00 -0.02 0.01 0.02 30 6 0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 31 1 0.04 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 32 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.02 -0.01 0.00 33 1 -0.03 0.00 0.02 -0.00 -0.00 0.00 0.02 -0.01 0.00 34 1 -0.02 0.01 0.02 -0.00 0.00 0.00 0.03 -0.00 -0.00 35 16 -0.03 0.01 0.04 -0.01 0.00 -0.00 0.03 -0.01 0.01 36 6 0.04 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 0.01 0.00 37 8 0.08 0.03 -0.04 -0.00 0.00 0.00 -0.02 -0.01 0.00 38 7 0.04 0.02 -0.03 0.00 -0.00 0.00 -0.01 0.01 0.00 39 1 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 40 6 0.03 0.02 -0.05 0.00 0.00 -0.00 -0.01 -0.00 0.01 41 1 0.04 0.02 -0.06 0.00 0.00 -0.00 -0.02 -0.00 0.02 42 6 -0.06 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 43 1 -0.13 -0.05 -0.02 -0.00 0.00 0.00 0.02 0.01 0.01 44 1 -0.09 -0.02 -0.09 0.00 0.01 -0.01 0.01 0.00 0.02 45 6 -0.06 -0.04 0.06 0.00 -0.00 -0.00 0.00 0.01 -0.00 46 7 -0.06 -0.05 0.04 0.01 -0.00 -0.00 0.01 0.01 -0.00 47 1 -0.06 -0.06 0.06 0.01 -0.00 -0.00 0.01 0.01 -0.00 48 6 -0.04 -0.07 -0.05 0.00 -0.00 0.00 0.01 0.01 0.00 49 1 -0.04 -0.07 -0.07 0.01 -0.00 0.01 0.01 0.01 0.00 50 7 -0.03 -0.07 -0.06 0.00 -0.00 0.00 0.01 0.01 0.00 51 6 -0.05 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 52 1 -0.05 -0.06 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 53 6 0.04 0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 54 8 0.10 0.10 0.05 0.00 0.00 -0.00 -0.02 -0.02 -0.01 55 26 0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.01 0.00 -0.00 56 6 0.03 0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 57 6 0.04 0.01 -0.03 0.01 -0.00 0.01 -0.02 0.00 -0.01 58 6 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.01 59 6 0.00 0.01 0.02 0.01 0.00 -0.00 -0.01 -0.00 0.01 60 7 0.02 0.01 -0.03 0.00 -0.00 0.00 0.00 0.01 -0.01 61 6 0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 62 6 0.02 0.00 0.02 -0.00 -0.01 -0.00 -0.01 0.01 0.00 63 6 0.02 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 64 6 0.03 -0.00 -0.03 0.01 -0.00 0.00 -0.01 0.01 -0.01 65 6 -0.01 -0.11 0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 66 6 0.01 -0.00 0.06 -0.00 -0.01 0.00 -0.00 0.01 0.00 67 6 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 68 6 -0.00 -0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 69 8 -0.02 0.00 -0.03 0.04 0.01 -0.00 -0.00 -0.00 -0.00 70 8 -0.00 -0.01 -0.00 0.01 -0.02 -0.03 0.00 -0.00 0.00 71 7 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 72 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.00 73 6 0.00 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 74 6 -0.01 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 75 6 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 76 6 -0.04 0.09 -0.02 0.01 -0.02 0.00 -0.01 0.02 0.01 77 6 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.02 78 6 -0.02 -0.03 -0.03 -0.01 0.01 0.00 0.02 -0.02 -0.00 79 7 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.02 0.01 80 6 -0.00 0.02 0.02 -0.00 0.01 -0.01 -0.01 -0.02 0.01 81 6 -0.03 0.01 0.03 -0.00 0.01 -0.00 -0.01 -0.02 0.00 82 6 -0.03 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 83 6 -0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 84 6 -0.02 0.01 0.08 0.00 0.01 0.01 0.00 -0.02 -0.03 85 6 -0.05 0.01 0.02 -0.00 0.00 -0.00 0.02 -0.01 0.01 86 6 -0.07 -0.01 -0.03 -0.00 0.00 0.01 0.02 -0.01 -0.03 87 7 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 88 6 0.02 0.02 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 89 6 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.01 -0.00 90 6 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.00 91 6 0.02 0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 92 6 -0.00 0.02 0.01 0.01 -0.04 -0.00 -0.02 0.07 -0.01 93 6 -0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 94 6 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 95 6 -0.00 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 96 8 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 97 8 -0.00 -0.02 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.01 98 1 -0.01 0.02 0.00 0.01 -0.05 0.03 -0.03 0.09 -0.05 99 1 -0.00 0.01 0.00 0.01 -0.05 0.00 -0.02 0.08 -0.02 100 1 -0.00 0.02 0.02 0.00 -0.05 -0.03 -0.02 0.10 0.04 101 1 0.04 0.05 0.17 -0.00 0.01 0.00 0.01 -0.05 -0.04 102 1 0.03 0.04 0.00 -0.00 0.02 0.01 0.01 -0.03 -0.05 103 1 -0.09 -0.04 0.10 0.01 0.00 0.01 -0.00 0.01 -0.05 104 1 0.01 0.17 -0.07 -0.01 -0.04 0.01 0.01 0.05 -0.00 105 1 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 106 1 -0.15 0.12 -0.01 0.04 -0.02 0.00 -0.05 0.03 0.01 107 1 0.06 -0.15 0.12 -0.04 0.02 -0.01 0.03 -0.00 -0.00 108 1 -0.11 -0.20 0.02 0.01 0.03 -0.00 0.02 -0.01 -0.01 109 1 -0.03 -0.04 -0.03 -0.01 -0.02 -0.00 0.02 0.02 0.02 110 1 0.05 -0.04 0.01 -0.01 0.01 0.01 0.02 -0.00 -0.01 111 1 -0.01 -0.06 0.05 -0.01 0.01 0.00 0.01 -0.01 -0.00 112 1 -0.14 -0.12 -0.19 0.04 0.07 0.11 -0.16 -0.32 -0.44 113 1 -0.04 -0.10 0.11 -0.01 0.05 -0.10 0.05 -0.22 0.44 114 1 -0.06 0.17 -0.07 -0.03 -0.11 0.03 0.14 0.49 -0.13 115 1 -0.12 -0.28 0.10 -0.02 0.01 -0.00 0.08 0.04 -0.02 116 1 -0.09 0.21 0.09 -0.01 0.01 0.01 0.05 -0.10 -0.04 117 1 0.15 -0.06 -0.25 -0.00 0.01 0.01 -0.04 -0.03 0.04 118 1 0.01 -0.04 -0.06 -0.01 -0.00 0.01 0.01 -0.00 -0.01 119 1 -0.02 -0.07 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 120 1 -0.01 -0.00 0.02 -0.01 -0.01 -0.02 0.01 0.03 0.00 121 1 -0.03 -0.01 0.01 0.02 -0.00 -0.01 -0.01 0.01 0.00 122 1 0.08 -0.01 0.09 -0.00 -0.01 0.00 0.01 0.01 0.01 123 1 -0.05 0.01 0.10 -0.00 -0.00 0.00 -0.01 0.02 0.01 124 1 -0.00 0.01 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.01 125 1 0.01 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.01 126 1 0.06 0.02 -0.03 0.01 0.00 0.01 -0.04 -0.00 -0.01 127 1 0.03 0.03 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 128 1 -0.06 0.02 0.03 -0.00 -0.00 -0.01 0.02 0.01 0.02 129 1 -0.02 0.04 -0.04 0.01 -0.00 0.00 -0.01 0.00 0.01 130 6 -0.00 0.00 0.01 -0.04 -0.00 0.04 -0.01 -0.00 0.01 131 8 -0.00 -0.01 0.01 -0.02 -0.05 0.10 -0.00 -0.01 0.02 132 6 0.00 0.00 -0.00 0.03 0.01 -0.04 0.01 0.00 -0.01 133 1 0.01 -0.01 -0.00 0.13 -0.01 0.00 0.03 -0.00 0.00 134 1 0.00 0.00 -0.00 -0.03 0.02 -0.04 -0.01 0.00 -0.01 135 1 0.00 0.00 -0.00 0.04 0.03 -0.13 0.01 0.00 -0.03 136 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 137 1 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.00 138 1 0.00 0.00 -0.00 -0.03 -0.06 0.05 -0.01 -0.01 0.01 139 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 140 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 141 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 142 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 143 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 144 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 145 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 146 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 147 1 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 148 6 0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 149 8 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 150 6 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 151 1 -0.03 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 152 1 -0.01 -0.05 0.03 -0.00 0.00 0.00 0.00 0.01 -0.01 153 1 -0.03 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 154 7 -0.04 0.00 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.01 155 1 -0.09 -0.05 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 156 1 -0.06 0.01 0.12 0.00 0.00 -0.00 0.00 -0.00 -0.02 79 80 81 A A A Frequencies -- 236.4179 240.1281 242.2824 Red. masses -- 1.8097 2.1685 3.8207 Frc consts -- 0.0596 0.0737 0.1321 IR Inten -- 3.7205 8.3174 3.2964 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 2 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 5 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 6 1 -0.00 0.00 0.00 0.02 -0.02 0.01 0.03 -0.03 0.02 7 1 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.02 -0.03 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 0.03 10 1 0.00 -0.00 0.01 0.01 0.00 0.01 0.01 -0.02 0.01 11 16 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 12 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 -0.00 13 1 0.00 -0.01 -0.02 -0.01 0.03 0.03 -0.02 -0.03 0.01 14 1 -0.02 -0.01 0.01 0.03 0.02 -0.00 -0.05 0.00 0.01 15 1 0.01 0.01 0.01 -0.02 -0.00 -0.00 -0.03 0.03 -0.01 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 7 0.01 -0.01 -0.02 -0.03 -0.00 -0.03 0.01 0.01 0.02 19 1 -0.01 -0.02 -0.01 -0.05 -0.01 -0.02 0.03 0.01 0.01 20 6 -0.02 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.00 21 1 -0.02 0.06 0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.00 22 6 -0.06 -0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.02 23 1 -0.04 -0.09 0.11 0.03 0.03 -0.01 -0.00 0.01 -0.04 24 1 -0.17 0.02 0.05 0.06 -0.00 0.00 0.02 -0.01 -0.03 25 16 0.02 0.07 -0.01 0.01 0.01 0.04 -0.01 -0.02 -0.02 26 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 27 8 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 0.01 0.02 0.02 28 7 -0.02 0.00 0.02 -0.01 0.00 0.01 0.01 -0.00 0.01 29 1 -0.03 0.01 0.03 -0.01 0.00 0.01 0.02 -0.00 -0.02 30 6 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.03 -0.01 31 1 -0.03 -0.03 0.01 -0.01 -0.01 0.01 -0.00 -0.05 0.00 32 6 -0.03 0.01 -0.04 0.00 -0.01 -0.02 -0.08 0.03 -0.04 33 1 -0.06 0.07 -0.07 0.01 0.01 -0.03 -0.15 0.12 -0.07 34 1 -0.04 -0.05 -0.09 -0.00 -0.02 -0.03 -0.10 -0.05 -0.11 35 16 0.01 0.02 0.02 0.01 0.01 -0.03 -0.04 0.05 0.08 36 6 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 37 8 -0.02 0.00 0.02 -0.02 -0.01 0.01 0.03 0.03 -0.01 38 7 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.05 -0.01 39 1 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.01 40 6 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.03 -0.00 -0.02 41 1 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.05 0.00 -0.02 42 6 0.02 0.01 0.00 0.02 0.00 0.01 0.02 -0.01 -0.01 43 1 0.04 0.02 0.01 0.04 0.01 0.01 0.04 -0.01 -0.02 44 1 0.03 0.01 0.02 0.02 -0.00 0.03 0.01 -0.04 -0.01 45 6 0.02 0.01 -0.03 0.01 0.01 -0.01 -0.01 0.01 0.00 46 7 0.03 0.02 -0.02 0.01 0.01 -0.01 -0.02 0.01 -0.00 47 1 0.03 0.02 -0.02 0.01 0.02 -0.01 -0.02 0.00 -0.01 48 6 0.02 0.02 0.02 0.01 0.02 0.01 -0.02 0.01 0.01 49 1 0.02 0.02 0.03 0.01 0.02 0.01 -0.02 0.01 0.00 50 7 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 0.01 0.02 51 6 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.02 0.02 0.02 52 1 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.02 0.02 0.03 53 6 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.00 54 8 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 0.04 0.03 0.01 55 26 -0.03 -0.02 0.00 -0.00 -0.01 -0.00 -0.02 -0.04 0.01 56 6 0.01 -0.02 0.00 0.00 0.02 -0.00 -0.01 -0.03 0.01 57 6 0.01 -0.01 0.02 0.00 0.01 -0.03 0.04 0.00 -0.02 58 6 -0.00 0.01 -0.01 -0.02 -0.04 0.03 0.09 -0.04 -0.00 59 6 0.03 0.00 -0.01 0.02 -0.00 0.02 -0.01 -0.02 0.02 60 7 -0.00 -0.03 0.01 0.01 0.01 -0.02 -0.03 -0.01 0.01 61 6 0.01 -0.03 0.00 0.00 0.02 -0.00 -0.05 -0.02 -0.00 62 6 0.03 -0.02 -0.00 -0.00 0.01 0.01 -0.04 0.00 -0.03 63 6 0.02 -0.02 0.00 -0.00 -0.01 -0.01 -0.02 0.03 -0.01 64 6 0.01 -0.02 0.01 0.00 0.00 -0.03 -0.00 0.02 0.01 65 6 -0.01 -0.03 0.00 0.00 -0.05 0.01 -0.01 0.12 -0.04 66 6 0.01 -0.03 -0.00 0.00 0.01 0.02 -0.02 0.00 -0.06 67 6 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.02 68 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 69 8 0.00 0.01 -0.00 -0.01 0.00 -0.01 0.04 0.01 0.03 70 8 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 71 7 0.00 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.04 -0.05 72 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.06 73 6 0.02 0.00 -0.00 -0.00 0.04 0.02 -0.01 -0.01 -0.05 74 6 0.02 0.02 -0.01 0.01 0.02 0.05 -0.03 -0.02 -0.04 75 6 0.01 0.02 -0.01 0.00 -0.01 0.03 0.01 -0.04 -0.03 76 6 -0.01 -0.03 -0.00 -0.07 0.10 0.01 0.02 0.03 -0.06 77 6 0.02 0.02 -0.02 0.01 0.01 0.03 -0.02 -0.02 -0.03 78 6 0.00 0.02 0.01 0.07 -0.05 -0.03 -0.03 0.03 -0.03 79 7 -0.02 0.00 -0.00 -0.01 -0.04 0.02 0.02 -0.03 0.04 80 6 -0.01 0.00 -0.01 -0.02 -0.04 0.02 0.08 -0.03 0.01 81 6 0.01 0.01 -0.00 0.01 -0.03 0.01 0.06 -0.01 -0.01 82 6 0.03 0.02 0.00 0.04 -0.01 0.02 -0.02 0.01 0.02 83 6 0.01 0.01 -0.00 0.02 -0.01 0.02 -0.02 -0.01 0.03 84 6 -0.01 0.01 -0.01 0.01 -0.04 -0.01 0.01 -0.03 -0.09 85 6 0.02 0.02 0.01 0.03 -0.01 0.01 -0.03 0.03 0.03 86 6 0.02 0.01 0.00 0.02 -0.01 -0.04 -0.02 0.02 0.13 87 7 -0.03 -0.03 -0.01 -0.02 0.00 -0.00 0.04 -0.02 0.02 88 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.03 -0.00 0.00 89 6 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.04 0.03 0.02 90 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.05 0.00 0.05 91 6 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.04 -0.02 0.03 92 6 0.00 -0.04 -0.01 -0.05 0.13 -0.01 -0.08 0.15 0.00 93 6 0.01 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.02 0.08 94 6 -0.01 0.02 -0.00 0.02 0.00 -0.02 0.03 -0.02 -0.02 95 6 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.02 96 8 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 97 8 -0.00 0.02 0.00 0.01 -0.04 -0.03 0.00 -0.06 -0.05 98 1 0.00 -0.05 0.02 -0.07 0.16 -0.07 -0.12 0.19 -0.03 99 1 0.00 -0.04 -0.01 -0.06 0.15 -0.05 -0.11 0.17 -0.12 100 1 -0.00 -0.05 -0.03 -0.06 0.17 0.08 -0.13 0.20 0.12 101 1 -0.01 0.01 -0.01 0.01 -0.05 -0.02 -0.08 -0.07 -0.22 102 1 -0.01 -0.01 -0.02 0.01 -0.04 0.00 -0.05 -0.11 0.01 103 1 -0.03 0.01 -0.01 0.02 -0.02 -0.02 0.10 0.04 -0.13 104 1 -0.04 -0.06 -0.01 0.01 0.23 -0.06 0.04 0.05 -0.05 105 1 -0.04 -0.02 0.03 -0.04 -0.01 0.05 0.04 0.02 -0.09 106 1 0.00 -0.05 -0.03 -0.23 0.14 0.01 0.01 0.04 -0.03 107 1 -0.02 -0.03 0.02 0.04 -0.07 0.05 -0.10 0.16 -0.13 108 1 -0.03 -0.03 0.01 -0.03 -0.09 -0.01 0.08 0.22 -0.02 109 1 -0.02 -0.03 -0.03 0.00 -0.01 -0.00 -0.01 0.03 -0.01 110 1 -0.04 0.02 -0.00 0.02 0.00 -0.02 -0.00 -0.04 -0.03 111 1 0.00 0.03 -0.03 0.02 0.00 -0.02 0.03 -0.00 -0.03 112 1 -0.04 -0.08 -0.11 0.18 0.20 0.23 -0.06 0.02 0.14 113 1 0.03 -0.05 0.15 0.02 0.13 -0.43 -0.05 0.02 0.20 114 1 0.07 0.16 -0.02 -0.14 -0.36 0.01 0.08 0.03 0.14 115 1 -0.21 -0.38 0.19 0.07 -0.19 0.07 -0.09 -0.04 -0.00 116 1 -0.14 0.46 0.20 0.01 0.08 -0.01 -0.07 0.14 0.00 117 1 0.32 0.00 -0.34 0.16 -0.07 -0.18 0.07 0.04 -0.08 118 1 -0.03 0.01 0.03 0.01 -0.01 -0.03 0.01 0.01 0.04 119 1 -0.00 0.03 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.02 120 1 0.01 -0.01 -0.00 0.02 0.04 0.03 0.06 -0.00 0.16 121 1 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.09 -0.03 0.10 122 1 0.00 -0.03 -0.00 0.04 0.01 0.04 -0.11 0.02 -0.11 123 1 0.01 -0.03 0.00 -0.02 0.02 0.04 0.05 -0.01 -0.12 124 1 0.06 0.01 -0.00 0.04 -0.00 0.02 -0.03 -0.03 0.02 125 1 0.01 0.01 -0.00 -0.02 -0.04 0.03 0.12 -0.03 0.01 126 1 0.02 -0.00 0.02 0.00 0.02 -0.03 0.10 -0.02 -0.01 127 1 0.02 -0.02 0.01 0.00 0.02 -0.01 -0.00 -0.03 -0.01 128 1 0.03 0.02 0.01 0.02 -0.00 0.01 0.00 0.02 0.02 129 1 0.04 0.03 -0.02 -0.03 0.03 0.01 -0.01 -0.02 -0.02 130 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 131 8 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 132 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 133 1 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 134 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 135 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 0.00 -0.01 136 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 137 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 138 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 139 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 140 8 0.00 -0.04 -0.01 0.00 -0.02 -0.01 -0.00 0.03 0.01 141 6 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 142 1 -0.01 -0.01 0.01 0.01 -0.00 0.03 -0.00 0.00 -0.02 143 1 -0.01 0.01 -0.00 0.02 0.02 0.01 -0.01 -0.01 -0.00 144 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.00 -0.01 0.00 145 7 -0.02 0.01 -0.03 -0.01 -0.02 -0.02 0.01 0.01 0.02 146 1 -0.01 0.01 -0.04 -0.01 -0.02 -0.02 0.01 0.02 0.02 147 1 -0.04 0.02 -0.03 -0.01 0.01 -0.01 0.02 -0.01 0.01 148 6 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.01 149 8 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 150 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 151 1 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 152 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.05 0.01 153 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 154 7 0.02 0.00 -0.01 0.01 0.00 -0.00 0.02 0.01 0.00 155 1 0.03 0.02 -0.00 0.02 0.01 0.00 0.01 0.01 -0.00 156 1 0.03 0.00 -0.03 0.01 0.00 -0.02 0.02 0.01 0.01 82 83 84 A A A Frequencies -- 247.4490 253.9534 263.2309 Red. masses -- 2.8344 3.7246 3.6873 Frc consts -- 0.1023 0.1415 0.1505 IR Inten -- 0.6640 2.6984 0.1831 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 6 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 7 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 8 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 9 1 -0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.01 10 1 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 11 16 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 12 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 13 1 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.03 14 1 -0.01 0.00 -0.00 -0.01 -0.01 0.02 -0.04 -0.01 0.01 15 1 -0.02 0.00 -0.01 0.01 0.02 0.01 0.01 0.02 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 7 -0.05 -0.00 -0.03 0.04 0.00 0.03 -0.04 0.01 -0.02 19 1 -0.08 -0.00 -0.02 0.08 0.01 0.02 -0.05 0.01 -0.01 20 6 -0.00 -0.00 -0.02 0.01 -0.00 0.01 0.02 -0.01 -0.02 21 1 -0.01 -0.04 -0.03 0.01 0.02 0.01 0.01 -0.06 -0.03 22 6 0.05 0.01 -0.02 -0.03 -0.00 -0.01 0.07 -0.00 -0.02 23 1 0.03 0.08 -0.06 -0.03 -0.04 0.01 0.05 0.10 -0.10 24 1 0.12 -0.02 -0.03 -0.07 0.01 -0.00 0.19 -0.03 -0.02 25 16 -0.03 0.03 0.07 -0.00 -0.03 -0.06 -0.01 -0.05 0.06 26 6 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 -0.00 -0.01 27 8 -0.03 -0.01 -0.03 0.02 0.01 0.03 -0.03 -0.01 -0.02 28 7 0.03 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0.03 0.01 0.01 -0.03 0.01 0.01 -0.02 85 86 87 A A A Frequencies -- 271.4709 275.3490 278.8403 Red. masses -- 4.2658 3.7344 4.9610 Frc consts -- 0.1852 0.1668 0.2273 IR Inten -- 1.7310 1.1155 2.5980 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 2 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 5 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 6 1 -0.02 0.02 -0.01 -0.01 0.01 -0.00 -0.02 0.04 -0.01 7 1 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.02 0.02 0.03 8 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.03 -0.02 9 1 -0.00 0.01 0.00 0.01 0.01 -0.01 0.04 0.02 -0.06 10 1 0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.03 0.07 -0.04 11 16 -0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 12 6 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 -0.02 13 1 -0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.05 -0.04 14 1 -0.03 0.00 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.03 15 1 -0.00 0.01 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111 1 0.03 0.05 -0.06 -0.00 -0.02 0.01 0.03 0.10 -0.09 112 1 -0.02 -0.02 -0.04 -0.04 -0.02 -0.01 0.10 0.10 0.08 113 1 0.03 -0.03 -0.01 -0.01 -0.03 0.01 -0.07 0.17 0.22 114 1 0.00 0.01 -0.03 -0.02 -0.01 0.00 0.22 0.16 0.10 115 1 -0.01 -0.05 0.01 -0.01 -0.00 -0.01 0.01 -0.09 0.06 116 1 -0.02 0.06 -0.00 -0.00 0.02 -0.00 0.05 -0.12 0.09 117 1 0.07 0.00 -0.05 0.02 0.01 -0.01 -0.08 -0.10 0.01 118 1 -0.04 0.02 0.07 -0.03 0.01 0.05 0.05 -0.02 -0.08 119 1 0.03 0.08 -0.01 0.03 0.05 -0.01 -0.03 -0.09 0.01 120 1 0.03 0.03 0.05 0.00 0.01 0.04 0.02 -0.02 -0.04 121 1 -0.01 -0.02 0.04 -0.04 0.00 0.02 0.06 -0.01 -0.02 122 1 -0.13 -0.02 -0.16 -0.06 -0.03 -0.09 0.13 0.06 0.16 123 1 0.08 -0.09 -0.17 0.05 -0.06 -0.10 -0.08 0.10 0.18 124 1 0.03 0.06 -0.01 -0.05 0.00 0.01 0.09 -0.03 -0.05 125 1 -0.07 -0.03 -0.07 -0.08 -0.03 -0.03 -0.14 -0.03 -0.03 126 1 -0.16 -0.09 -0.03 0.05 0.01 -0.01 -0.00 -0.03 0.02 127 1 0.02 -0.02 0.03 0.08 0.03 0.02 0.05 -0.03 -0.04 128 1 0.02 0.02 -0.03 -0.02 -0.01 -0.01 -0.02 -0.03 -0.00 129 1 -0.03 -0.04 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.03 130 6 0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 131 8 -0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.01 132 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 133 1 -0.00 0.00 -0.00 0.02 0.00 0.02 0.01 0.01 0.01 134 1 -0.01 0.00 -0.01 0.02 -0.02 0.03 -0.00 -0.01 0.02 135 1 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 -0.01 136 7 0.01 0.00 0.00 -0.04 -0.03 -0.00 -0.01 -0.01 -0.00 137 1 0.01 0.01 -0.00 -0.04 -0.03 -0.01 -0.02 -0.01 -0.00 138 1 0.01 0.01 -0.01 -0.07 -0.06 0.04 -0.02 -0.02 0.01 139 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.03 -0.00 -0.03 140 8 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.03 -0.03 141 6 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.00 142 1 -0.00 0.01 0.03 -0.00 -0.00 -0.01 0.01 0.00 0.06 143 1 0.01 0.04 0.01 -0.00 -0.01 -0.00 0.04 0.07 0.01 144 1 0.01 0.03 -0.00 -0.00 -0.01 0.00 0.02 0.07 -0.02 145 7 0.00 -0.02 0.01 -0.00 0.00 -0.01 0.02 -0.03 0.03 146 1 -0.00 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.03 0.04 147 1 0.01 0.01 0.03 -0.01 0.00 -0.01 0.05 -0.00 0.05 148 6 -0.04 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 149 8 -0.03 -0.04 -0.00 -0.00 0.01 -0.00 0.01 0.02 -0.01 150 6 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 151 1 0.03 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 152 1 0.00 0.05 -0.04 0.01 0.02 -0.00 0.00 0.02 -0.01 153 1 0.03 -0.00 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 154 7 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.02 155 1 -0.01 -0.05 -0.03 0.00 0.00 0.01 0.01 -0.01 -0.03 156 1 -0.07 0.03 0.04 -0.02 0.01 -0.00 0.06 -0.03 -0.00 91 92 93 A A A Frequencies -- 296.7339 303.9105 306.8935 Red. masses -- 4.3821 4.2660 4.7001 Frc consts -- 0.2273 0.2321 0.2608 IR Inten -- 0.2038 0.1705 6.3504 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.03 0.02 -0.01 -0.01 -0.00 0.01 0.01 0.00 2 1 0.01 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 -0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 5 6 -0.01 -0.02 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 6 1 -0.05 -0.01 -0.03 0.02 0.02 0.01 -0.02 0.00 -0.01 7 1 0.01 0.02 0.03 -0.01 -0.00 -0.00 0.00 0.01 0.02 8 6 -0.01 -0.09 0.04 0.00 0.05 -0.02 0.00 -0.03 0.01 9 1 -0.15 -0.07 0.18 0.08 0.03 -0.09 -0.04 -0.02 0.04 10 1 0.10 -0.23 0.10 -0.06 0.13 -0.05 0.03 -0.07 0.02 11 16 -0.02 -0.03 -0.06 0.00 0.01 0.04 -0.00 -0.01 -0.02 12 6 -0.00 0.08 0.03 -0.01 -0.04 -0.01 0.01 0.02 0.01 13 1 -0.03 0.17 0.06 0.01 -0.09 -0.03 -0.00 0.05 0.02 14 1 0.10 0.03 0.13 -0.06 -0.02 -0.06 0.04 0.01 0.04 15 1 -0.05 0.14 0.01 0.02 -0.08 0.00 -0.01 0.04 0.00 16 6 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 17 8 0.02 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 18 7 0.02 -0.00 0.01 0.02 0.00 0.02 -0.07 0.00 -0.03 19 1 0.03 0.00 0.01 0.04 0.02 0.01 -0.12 -0.02 -0.02 20 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 21 1 -0.01 0.02 -0.01 0.01 -0.00 0.00 0.04 -0.03 0.05 22 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.02 23 1 -0.01 -0.01 0.02 -0.03 -0.02 -0.04 0.01 -0.04 0.03 24 1 -0.03 0.01 -0.01 -0.00 -0.01 0.00 -0.03 0.00 0.02 25 16 0.00 0.01 -0.01 -0.04 -0.06 -0.00 0.02 0.02 0.00 26 6 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 27 8 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.02 28 7 -0.01 0.03 0.02 0.04 -0.03 -0.04 0.15 -0.10 -0.15 29 1 0.00 0.00 -0.02 0.04 -0.01 -0.03 0.14 -0.04 -0.13 30 6 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.04 31 1 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.10 0.08 0.03 32 6 0.01 -0.03 0.05 -0.01 0.01 -0.01 -0.01 0.01 -0.02 33 1 0.07 -0.14 0.09 -0.03 0.04 -0.03 0.00 0.06 -0.05 34 1 0.03 0.06 0.13 -0.02 -0.02 -0.04 -0.03 -0.03 -0.05 35 16 -0.04 -0.06 -0.06 -0.00 0.02 0.02 -0.02 -0.02 0.00 36 6 -0.00 -0.02 -0.02 0.00 0.02 -0.01 -0.01 0.06 0.06 37 8 0.00 -0.00 -0.02 0.03 -0.00 -0.04 0.04 0.01 -0.00 38 7 0.01 -0.05 -0.02 -0.01 0.07 -0.01 -0.08 0.21 0.04 39 1 0.02 -0.05 -0.03 -0.01 0.08 -0.01 -0.11 0.24 0.09 40 6 0.03 -0.02 0.01 -0.03 0.01 0.03 -0.16 0.11 0.02 41 1 0.03 -0.02 0.01 -0.07 0.02 0.06 -0.20 0.14 0.07 42 6 0.02 -0.01 0.00 0.01 -0.00 0.03 0.02 -0.01 0.04 43 1 0.06 0.01 0.00 0.08 -0.01 -0.00 0.16 -0.08 -0.10 44 1 0.00 -0.05 0.01 0.02 -0.04 0.10 0.11 -0.01 0.27 45 6 -0.02 0.03 0.01 -0.01 0.01 -0.01 0.07 -0.04 -0.06 46 7 -0.00 0.03 0.00 0.00 0.02 -0.01 0.02 -0.05 -0.05 47 1 0.01 0.06 -0.00 0.00 0.03 0.01 0.00 -0.08 -0.04 48 6 0.02 0.01 -0.00 0.01 0.00 -0.02 -0.03 0.01 0.04 49 1 0.04 0.01 -0.00 0.02 0.00 -0.01 -0.07 0.02 0.07 50 7 0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.00 0.05 0.04 51 6 -0.02 0.00 0.01 -0.00 -0.01 -0.04 0.06 0.02 -0.03 52 1 -0.04 -0.01 0.01 -0.01 -0.01 -0.05 0.10 0.04 -0.03 53 6 0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.08 0.02 -0.01 54 8 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.00 -0.03 -0.03 55 26 -0.04 -0.03 0.02 -0.02 -0.03 -0.02 -0.02 0.03 0.03 56 6 0.20 0.09 0.01 0.09 0.02 0.02 0.03 -0.01 -0.01 57 6 0.03 -0.00 -0.01 -0.09 -0.03 0.01 0.02 0.00 -0.00 58 6 -0.07 -0.04 -0.01 0.10 -0.00 0.02 -0.04 -0.01 -0.01 59 6 0.07 0.05 0.04 0.13 0.04 0.02 0.02 -0.01 0.00 60 7 -0.04 -0.02 -0.01 0.07 0.02 0.05 -0.01 -0.00 -0.01 61 6 0.07 0.00 -0.01 0.10 0.01 0.03 0.00 -0.01 -0.01 62 6 -0.01 -0.03 -0.02 0.03 -0.00 0.04 -0.00 -0.01 -0.01 63 6 -0.05 -0.02 -0.02 -0.02 0.02 0.05 -0.01 -0.01 -0.01 64 6 -0.06 -0.02 -0.01 -0.02 0.01 0.05 -0.00 -0.01 -0.01 65 6 0.03 0.08 -0.05 0.01 0.15 0.02 0.01 -0.03 -0.01 66 6 -0.03 -0.04 -0.00 -0.01 -0.01 0.08 -0.01 -0.01 -0.02 67 6 -0.02 -0.05 0.02 -0.02 -0.06 0.01 -0.00 -0.00 0.00 68 6 -0.02 -0.02 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 69 8 0.02 0.00 0.02 -0.01 -0.01 0.01 0.01 0.01 0.01 70 8 -0.03 0.00 -0.02 -0.03 0.00 -0.01 -0.00 -0.00 -0.01 71 7 -0.01 -0.02 -0.00 0.13 0.03 -0.00 -0.02 0.00 -0.01 72 6 0.06 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 73 6 0.07 0.01 0.01 -0.02 -0.00 -0.02 0.01 0.00 -0.01 74 6 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.02 75 6 -0.04 -0.03 -0.00 0.13 0.02 0.01 -0.03 -0.00 -0.02 76 6 -0.04 0.01 -0.01 0.03 0.04 -0.02 -0.01 -0.01 -0.02 77 6 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 -0.02 78 6 0.01 0.01 -0.01 -0.00 0.06 -0.04 -0.03 -0.03 0.01 79 7 0.14 0.04 0.04 -0.09 -0.06 -0.00 0.06 0.02 0.01 80 6 0.05 0.01 0.02 -0.06 -0.06 -0.00 0.03 0.00 0.00 81 6 -0.00 0.01 0.00 -0.06 -0.05 -0.00 0.01 -0.00 0.00 82 6 -0.01 0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 83 6 0.12 0.05 0.03 -0.01 -0.01 0.01 0.05 0.01 0.01 84 6 0.03 0.02 0.02 0.02 -0.03 0.02 0.01 -0.00 -0.01 85 6 -0.05 -0.03 -0.00 -0.00 0.00 0.01 -0.03 -0.01 0.00 86 6 -0.03 0.02 0.06 -0.01 0.00 0.00 -0.02 0.01 0.03 87 7 -0.05 0.02 0.01 -0.09 -0.01 -0.04 -0.03 -0.03 -0.00 88 6 -0.07 0.01 0.02 0.01 0.02 -0.03 -0.02 -0.03 -0.00 89 6 -0.11 -0.02 -0.00 -0.01 0.01 -0.04 -0.01 -0.02 -0.00 90 6 -0.06 0.01 -0.02 -0.06 0.01 -0.05 0.01 -0.02 0.01 91 6 0.03 0.05 -0.01 -0.06 0.01 -0.03 0.00 -0.03 -0.00 92 6 0.03 0.01 0.01 -0.01 -0.00 -0.04 -0.00 0.01 -0.00 93 6 -0.03 0.02 -0.03 -0.01 0.02 -0.09 0.01 -0.01 0.03 94 6 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 95 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 96 8 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 97 8 -0.00 -0.01 0.00 -0.00 0.03 0.02 0.00 -0.01 -0.01 98 1 0.09 0.02 -0.08 -0.01 -0.00 -0.03 0.00 0.03 -0.04 99 1 0.07 0.01 0.15 -0.01 -0.01 -0.04 0.00 0.03 0.00 100 1 0.11 0.02 -0.01 -0.00 -0.01 -0.06 0.00 0.03 0.02 101 1 0.04 -0.01 0.01 0.05 -0.07 0.03 0.01 -0.02 -0.03 102 1 0.03 0.07 0.04 0.03 0.05 0.04 0.01 0.00 -0.00 103 1 0.07 0.01 0.02 0.07 -0.06 0.04 0.03 0.01 -0.02 104 1 -0.05 0.02 -0.09 0.06 0.07 0.00 -0.02 -0.01 -0.03 105 1 -0.09 -0.00 0.08 0.07 0.03 -0.08 -0.02 -0.00 0.00 106 1 -0.10 0.01 -0.04 0.02 0.06 0.02 -0.01 -0.01 -0.03 107 1 0.03 0.09 -0.15 -0.04 0.19 -0.12 0.03 -0.05 0.02 108 1 0.10 0.14 -0.04 0.12 0.26 0.05 -0.01 -0.06 -0.02 109 1 0.06 0.09 0.04 0.03 0.10 0.09 0.01 -0.01 -0.00 110 1 0.07 -0.01 0.01 0.06 0.03 0.02 -0.05 0.00 -0.02 111 1 -0.02 -0.05 0.05 -0.03 -0.03 0.05 0.02 0.03 -0.04 112 1 -0.04 0.01 0.04 0.01 0.02 0.02 -0.02 0.02 0.04 113 1 -0.07 0.03 0.14 -0.01 0.01 -0.02 -0.04 0.02 0.06 114 1 0.05 0.06 0.06 -0.02 -0.02 0.00 0.02 0.01 0.04 115 1 -0.00 0.00 -0.01 -0.01 0.05 -0.04 -0.04 -0.02 0.01 116 1 -0.00 0.03 -0.01 -0.06 0.13 -0.09 0.01 -0.06 0.05 117 1 0.03 0.01 -0.01 0.10 0.08 -0.04 -0.08 -0.04 0.02 118 1 0.00 -0.06 -0.03 0.03 -0.08 -0.08 -0.00 -0.00 0.01 119 1 -0.01 -0.09 0.04 -0.04 -0.15 0.05 0.01 0.00 0.00 120 1 -0.04 0.04 -0.04 -0.06 0.03 -0.19 0.03 -0.01 0.08 121 1 -0.01 0.03 -0.03 0.11 0.03 -0.12 -0.04 -0.00 0.04 122 1 -0.04 -0.05 -0.00 0.06 -0.03 0.12 -0.03 -0.01 -0.04 123 1 -0.02 -0.03 -0.00 -0.07 0.00 0.14 0.02 -0.02 -0.04 124 1 0.09 0.05 0.04 0.30 0.08 0.04 0.02 -0.01 0.00 125 1 -0.16 -0.07 -0.02 0.14 0.01 0.04 -0.08 -0.02 -0.01 126 1 0.08 0.02 -0.00 -0.19 -0.08 0.01 0.04 0.01 -0.00 127 1 0.29 0.12 0.05 0.12 0.03 0.05 0.05 -0.00 -0.01 128 1 -0.08 -0.04 -0.01 -0.00 0.01 0.02 -0.03 -0.01 -0.00 129 1 0.02 -0.00 -0.01 -0.05 -0.02 -0.00 0.01 0.00 -0.01 130 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 131 8 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 132 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 133 1 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.00 -0.00 134 1 -0.01 0.02 -0.02 0.00 -0.00 0.01 -0.01 0.00 -0.00 135 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 136 7 0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 137 1 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 138 1 0.03 0.04 -0.03 -0.02 -0.01 0.01 0.01 0.01 -0.01 139 6 0.01 -0.00 0.01 0.01 0.01 0.02 -0.03 -0.00 -0.02 140 8 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.01 -0.02 141 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.03 0.00 142 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.00 0.05 143 1 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.04 0.04 0.01 144 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.02 0.06 -0.03 145 7 -0.01 0.01 -0.02 0.01 0.01 0.01 0.05 -0.02 0.07 146 1 -0.01 0.02 -0.02 0.00 0.00 0.01 0.03 -0.08 0.08 147 1 -0.03 0.02 -0.02 0.01 -0.02 -0.01 0.12 -0.06 0.06 148 6 -0.00 0.02 -0.00 0.03 -0.02 -0.01 0.10 -0.05 -0.03 149 8 0.00 0.03 -0.02 0.02 -0.00 0.01 0.07 0.03 0.02 150 6 0.02 0.04 -0.01 -0.02 -0.04 0.02 -0.05 -0.09 0.05 151 1 0.03 0.03 -0.01 -0.04 -0.02 0.01 -0.12 -0.02 0.03 152 1 0.02 0.07 -0.02 -0.02 -0.08 0.04 -0.04 -0.25 0.15 153 1 0.05 0.02 -0.01 -0.06 -0.02 0.01 -0.17 -0.04 0.06 154 7 0.03 0.02 0.00 0.00 0.01 0.01 -0.07 -0.07 -0.01 155 1 0.03 0.03 0.01 0.01 0.03 0.02 -0.09 -0.06 -0.02 156 1 -0.00 0.04 -0.02 0.00 0.01 -0.01 0.08 -0.15 0.01 94 95 96 A A A Frequencies -- 311.6934 313.6739 316.2495 Red. masses -- 3.9713 4.8725 4.7961 Frc consts -- 0.2273 0.2825 0.2826 IR Inten -- 4.8168 3.9116 7.2904 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 2 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 6 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 7 1 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 8 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 9 1 0.01 0.00 -0.01 -0.02 -0.00 0.03 0.01 0.00 -0.01 10 1 -0.01 0.02 -0.00 0.02 -0.04 0.01 -0.00 0.02 -0.00 11 16 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.00 -0.00 0.01 12 6 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.01 14 1 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 15 1 0.01 -0.01 0.00 -0.04 0.03 -0.01 0.01 -0.00 0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 7 -0.15 0.00 -0.07 -0.10 0.00 -0.04 0.09 -0.00 0.04 19 1 -0.24 -0.05 -0.04 -0.16 -0.03 -0.03 0.13 0.03 0.02 20 6 0.05 -0.00 0.01 0.02 0.00 0.01 -0.03 0.00 -0.01 21 1 0.09 -0.06 0.10 0.05 -0.03 0.06 -0.05 0.03 -0.07 22 6 -0.01 -0.02 0.02 -0.00 -0.01 0.02 0.03 0.01 -0.01 23 1 -0.01 -0.09 0.03 0.00 -0.06 0.04 0.02 0.08 -0.02 24 1 -0.07 0.00 0.03 -0.07 0.01 0.02 0.09 -0.00 -0.01 25 16 0.01 0.01 -0.02 0.03 0.04 -0.02 0.00 -0.01 0.03 26 6 0.08 -0.00 0.03 0.05 -0.00 0.02 -0.05 0.01 -0.02 27 8 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 28 7 -0.03 0.02 0.03 -0.04 0.01 0.03 -0.01 -0.01 0.01 29 1 -0.03 -0.00 0.01 -0.04 -0.01 0.05 -0.01 -0.01 0.02 30 6 0.00 -0.00 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.01 31 1 0.03 -0.02 -0.01 0.03 -0.00 -0.00 0.02 0.00 -0.01 32 6 0.00 -0.01 0.01 0.02 0.01 -0.01 0.00 0.01 -0.01 33 1 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 -0.01 34 1 0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 35 16 -0.00 -0.00 -0.01 0.01 0.02 0.02 -0.03 0.01 0.02 36 6 0.01 -0.01 -0.02 0.05 0.04 -0.02 0.06 0.06 -0.03 37 8 0.01 -0.02 -0.03 0.02 -0.02 -0.02 0.04 -0.01 -0.04 38 7 0.03 -0.02 -0.02 0.12 0.11 -0.02 0.14 0.18 -0.03 39 1 0.04 -0.04 -0.04 0.13 0.09 -0.05 0.16 0.15 -0.07 40 6 0.04 -0.04 0.02 0.06 -0.07 0.02 0.06 -0.07 0.03 41 1 0.03 -0.05 0.01 -0.02 -0.09 0.04 -0.06 -0.10 0.07 42 6 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.02 0.00 43 1 -0.04 0.04 0.05 0.01 0.03 0.04 0.08 0.04 0.03 44 1 -0.04 0.01 -0.07 -0.02 -0.03 -0.05 -0.01 -0.07 0.00 45 6 -0.03 0.02 -0.00 -0.03 0.00 -0.07 -0.04 0.01 -0.08 46 7 -0.00 0.02 -0.00 -0.01 0.01 -0.05 -0.01 0.02 -0.06 47 1 0.00 0.05 0.01 -0.00 0.04 -0.05 0.00 0.06 -0.05 48 6 0.02 -0.01 -0.01 -0.01 -0.01 0.04 0.00 -0.00 0.04 49 1 0.04 -0.01 -0.01 0.01 0.00 0.09 0.03 0.00 0.09 50 7 0.00 -0.03 -0.02 -0.02 -0.03 0.04 -0.02 -0.03 0.04 51 6 -0.03 -0.02 -0.02 -0.05 -0.02 -0.03 -0.05 -0.03 -0.04 52 1 -0.05 -0.04 -0.04 -0.07 -0.05 -0.04 -0.08 -0.05 -0.05 53 6 0.02 -0.01 0.03 0.03 -0.06 0.03 0.04 -0.08 0.05 54 8 -0.04 -0.01 0.02 -0.10 -0.03 0.03 -0.12 -0.06 0.04 55 26 -0.01 -0.01 -0.01 0.02 -0.02 0.07 0.02 -0.03 -0.01 56 6 0.02 0.02 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.03 57 6 -0.03 0.03 -0.02 0.04 -0.01 0.03 -0.00 0.03 -0.04 58 6 0.02 0.04 0.01 -0.01 -0.04 -0.01 -0.03 0.01 -0.02 59 6 0.05 0.03 0.03 -0.06 -0.03 -0.01 0.03 -0.00 -0.03 60 7 0.09 0.02 -0.05 -0.08 -0.02 0.05 0.05 0.06 -0.03 61 6 0.05 0.02 -0.03 -0.05 -0.02 0.02 0.00 0.06 -0.02 62 6 -0.01 -0.00 -0.04 0.01 0.00 0.04 -0.04 0.06 -0.01 63 6 0.01 -0.01 -0.05 -0.01 0.01 0.05 -0.00 0.04 -0.02 64 6 0.04 0.01 -0.05 -0.04 -0.00 0.06 0.04 0.05 -0.04 65 6 0.02 -0.06 -0.04 -0.02 0.04 0.05 0.00 -0.04 0.00 66 6 -0.04 -0.01 -0.04 0.04 0.01 0.06 -0.03 0.07 0.05 67 6 -0.01 -0.05 0.02 0.01 0.04 -0.02 0.00 -0.01 -0.00 68 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.00 -0.00 -0.00 69 8 0.03 0.02 0.04 -0.03 -0.02 -0.04 -0.00 -0.00 -0.00 70 8 -0.02 0.00 -0.03 0.02 -0.00 0.03 -0.00 -0.00 -0.00 71 7 0.03 0.06 0.02 -0.03 -0.03 -0.02 -0.02 -0.01 -0.00 72 6 -0.01 0.03 0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 73 6 -0.03 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.00 -0.00 74 6 -0.02 0.04 -0.01 -0.01 -0.02 -0.03 -0.01 0.00 0.01 75 6 0.03 0.06 0.00 -0.03 -0.03 -0.03 -0.02 -0.01 0.00 76 6 0.04 -0.08 0.02 -0.02 0.04 -0.05 0.02 -0.06 0.01 77 6 -0.03 0.03 -0.03 0.01 -0.01 -0.04 0.02 0.01 0.04 78 6 -0.07 -0.01 -0.00 -0.04 -0.02 0.00 0.03 -0.03 0.03 79 7 -0.03 -0.01 0.00 0.05 0.00 0.03 0.05 0.04 -0.01 80 6 -0.02 -0.01 0.00 0.04 -0.01 0.01 0.01 0.04 -0.01 81 6 -0.02 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.02 82 6 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 0.03 -0.01 83 6 0.00 0.00 0.01 -0.02 0.00 0.03 0.04 0.03 -0.01 84 6 0.01 -0.00 -0.04 -0.00 -0.01 0.02 0.01 0.05 -0.02 85 6 -0.01 -0.00 0.01 -0.03 0.02 0.01 -0.06 0.02 -0.01 86 6 -0.01 -0.01 0.01 -0.05 -0.01 -0.01 -0.06 0.00 0.04 87 7 -0.06 -0.03 0.03 0.08 0.04 -0.05 -0.07 -0.09 -0.00 88 6 -0.02 -0.01 0.04 0.03 0.02 -0.05 -0.03 -0.04 -0.01 89 6 0.00 -0.00 0.05 0.01 0.01 -0.08 0.02 -0.03 0.01 90 6 -0.01 -0.00 0.04 0.01 0.01 -0.08 0.04 -0.03 0.03 91 6 -0.03 -0.02 0.02 0.04 0.03 -0.05 -0.02 -0.07 0.02 92 6 -0.01 -0.00 0.05 -0.00 0.04 -0.10 -0.00 -0.03 0.01 93 6 -0.00 0.00 0.06 0.01 -0.01 -0.13 0.02 -0.02 0.10 94 6 0.02 0.01 -0.02 -0.03 -0.02 0.03 0.01 0.01 -0.02 95 6 0.02 0.00 -0.01 -0.03 -0.01 0.02 0.02 0.00 -0.01 96 8 -0.01 0.02 0.03 0.03 -0.04 -0.05 -0.02 0.02 0.03 97 8 0.01 -0.03 -0.03 -0.03 0.06 0.06 0.01 -0.03 -0.03 98 1 -0.02 -0.00 0.06 -0.01 0.05 -0.12 -0.01 -0.03 0.02 99 1 -0.02 -0.00 0.04 -0.00 0.04 -0.11 -0.01 -0.02 -0.01 100 1 -0.02 -0.00 0.06 -0.01 0.05 -0.07 -0.01 -0.03 0.01 101 1 0.01 -0.05 -0.08 -0.01 0.01 0.04 0.01 0.01 -0.06 102 1 0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.00 0.08 0.01 103 1 0.06 0.04 -0.06 -0.01 -0.03 0.03 0.07 0.06 -0.03 104 1 -0.00 -0.16 0.12 0.01 0.09 -0.10 -0.00 -0.11 0.08 105 1 0.04 -0.04 -0.01 -0.01 0.03 -0.04 0.02 -0.05 -0.01 106 1 0.15 -0.12 -0.02 -0.07 0.07 -0.01 0.08 -0.09 -0.03 107 1 0.06 -0.08 0.01 -0.05 0.05 0.03 0.02 -0.05 0.06 108 1 -0.02 -0.12 -0.07 0.00 0.06 0.06 -0.01 -0.09 -0.04 109 1 0.02 -0.03 -0.05 -0.02 0.00 0.05 0.01 -0.04 0.01 110 1 -0.04 -0.01 -0.03 0.08 0.02 0.06 -0.11 -0.01 -0.04 111 1 0.03 0.03 -0.06 -0.06 -0.05 0.11 0.05 0.07 -0.11 112 1 -0.01 -0.00 0.01 -0.07 -0.01 0.01 -0.10 0.00 0.06 113 1 -0.01 -0.01 -0.00 -0.02 -0.04 -0.05 -0.06 -0.01 0.07 114 1 -0.01 -0.02 0.01 -0.09 -0.05 -0.01 -0.02 -0.02 0.05 115 1 -0.07 0.02 -0.02 -0.08 -0.01 -0.02 0.07 -0.03 0.05 116 1 -0.02 -0.06 0.03 -0.01 -0.03 0.05 0.04 -0.05 0.02 117 1 -0.14 -0.02 0.02 -0.07 -0.02 0.02 0.01 -0.04 0.01 118 1 0.04 -0.06 -0.05 -0.04 0.05 0.04 0.08 -0.03 -0.09 119 1 0.01 -0.11 0.06 -0.02 0.09 -0.06 -0.02 -0.12 0.04 120 1 0.04 0.03 0.13 -0.08 -0.06 -0.27 0.09 -0.02 0.22 121 1 -0.09 -0.00 0.08 0.18 0.01 -0.16 -0.12 -0.02 0.13 122 1 -0.09 -0.01 -0.06 0.12 -0.01 0.11 0.06 0.06 0.10 123 1 0.01 -0.01 -0.08 -0.03 0.03 0.12 -0.07 0.13 0.10 124 1 0.12 0.06 0.03 -0.14 -0.10 -0.01 0.07 0.01 -0.03 125 1 0.02 0.05 0.04 -0.03 -0.04 -0.01 -0.06 -0.00 -0.03 126 1 -0.12 0.04 -0.03 0.12 -0.03 0.04 -0.04 0.03 -0.04 127 1 0.03 0.02 -0.02 -0.04 -0.02 0.02 0.01 -0.01 -0.08 128 1 -0.01 -0.00 0.00 -0.02 0.03 0.02 -0.04 0.01 -0.03 129 1 -0.02 0.05 -0.04 0.03 -0.02 -0.03 0.01 0.01 0.04 130 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 131 8 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 132 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 133 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.01 134 1 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.01 -0.01 0.01 135 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 136 7 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 137 1 -0.00 -0.00 -0.02 0.01 0.00 0.02 -0.00 0.00 0.00 138 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 139 6 -0.07 0.01 -0.06 -0.04 0.00 -0.04 0.04 -0.01 0.04 140 8 0.01 -0.02 -0.05 0.01 -0.02 -0.03 -0.01 0.01 0.03 141 6 0.02 0.09 0.02 0.01 0.05 0.01 -0.01 -0.05 -0.01 142 1 0.02 0.02 0.15 0.01 0.01 0.09 -0.01 -0.01 -0.09 143 1 0.09 0.16 0.04 0.06 0.10 0.02 -0.05 -0.10 -0.02 144 1 0.05 0.16 -0.05 0.03 0.10 -0.03 -0.03 -0.10 0.02 145 7 0.12 -0.06 0.17 0.07 -0.04 0.10 -0.07 0.03 -0.11 146 1 0.05 -0.14 0.22 0.02 -0.09 0.14 -0.04 0.08 -0.13 147 1 0.27 -0.13 0.16 0.16 -0.08 0.10 -0.17 0.09 -0.10 148 6 -0.02 0.01 0.00 -0.03 -0.01 0.01 -0.00 -0.01 0.01 149 8 -0.02 -0.01 -0.01 -0.02 -0.04 0.00 -0.00 -0.03 0.01 150 6 0.01 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 151 1 0.03 0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.03 0.01 152 1 0.01 0.06 -0.03 -0.00 0.03 -0.02 -0.01 -0.04 0.01 153 1 0.04 0.01 -0.01 0.02 -0.00 -0.01 -0.02 -0.02 -0.01 154 7 0.05 0.06 -0.01 0.02 0.06 0.02 0.00 0.05 0.05 155 1 0.10 0.08 0.02 0.06 0.05 0.03 0.01 0.03 0.05 156 1 -0.02 0.11 -0.07 -0.18 0.17 -0.02 -0.24 0.17 0.03 97 98 99 A A A Frequencies -- 330.7275 333.9476 335.6823 Red. masses -- 3.8997 4.6126 2.8317 Frc consts -- 0.2513 0.3031 0.1880 IR Inten -- 1.4503 27.6947 1.4557 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.02 0.01 -0.14 -0.17 -0.15 0.04 0.05 0.04 2 1 0.00 0.01 0.01 -0.07 -0.09 -0.16 0.03 0.03 0.05 3 6 0.00 -0.00 -0.00 -0.02 0.07 0.06 0.00 -0.02 -0.02 4 1 -0.01 -0.00 -0.01 0.12 0.05 0.17 -0.04 -0.02 -0.05 5 6 -0.01 0.00 -0.00 0.04 -0.01 0.04 -0.01 -0.01 -0.02 6 1 -0.02 0.01 -0.02 0.01 -0.06 0.07 0.02 -0.00 -0.01 7 1 -0.00 0.02 0.02 0.07 -0.01 -0.00 -0.02 -0.02 -0.02 8 6 0.00 -0.02 -0.00 0.05 -0.00 -0.02 -0.02 0.00 0.01 9 1 -0.01 -0.03 0.00 0.11 0.02 -0.04 -0.03 -0.00 0.01 10 1 0.01 -0.03 0.01 -0.00 0.03 -0.05 -0.01 0.00 0.01 11 16 -0.00 -0.02 0.00 -0.03 -0.02 -0.02 0.01 0.01 0.01 12 6 0.02 0.00 0.01 0.00 0.02 0.00 0.01 -0.01 -0.00 13 1 0.02 0.04 -0.00 -0.01 0.08 0.00 0.01 -0.03 -0.00 14 1 0.06 -0.01 0.02 0.05 0.01 0.03 -0.01 -0.00 -0.02 15 1 0.03 0.00 0.02 -0.00 0.03 0.00 0.01 -0.02 0.00 16 6 0.00 -0.01 -0.00 -0.02 0.11 0.07 0.00 -0.03 -0.02 17 8 0.01 0.00 0.01 -0.08 -0.06 -0.07 0.02 0.02 0.02 18 7 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 19 1 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 20 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.03 22 6 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 23 1 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.02 24 1 0.03 -0.00 0.00 -0.04 0.00 -0.00 -0.07 0.01 -0.00 25 16 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.03 26 6 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.01 27 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 28 7 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 29 1 -0.03 -0.01 0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.02 30 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 32 6 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.00 33 1 -0.02 0.03 -0.02 0.01 -0.01 0.00 0.03 -0.02 -0.00 34 1 -0.01 -0.01 -0.03 0.01 -0.00 0.01 0.02 -0.00 0.00 35 16 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.02 0.00 -0.01 36 6 0.04 0.02 -0.03 0.00 -0.00 0.00 0.01 0.00 0.01 37 8 0.04 -0.02 -0.04 0.00 -0.00 0.00 -0.01 -0.00 0.03 38 7 0.07 0.05 -0.02 -0.00 -0.01 0.00 0.00 -0.00 0.01 39 1 0.08 0.03 -0.04 -0.00 -0.00 0.01 -0.00 0.01 0.02 40 6 0.04 -0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 41 1 -0.01 -0.10 -0.04 0.00 0.00 -0.01 0.01 0.01 -0.02 42 6 -0.09 0.09 -0.03 -0.01 0.01 -0.00 0.02 -0.01 -0.01 43 1 -0.48 0.12 0.18 -0.04 0.00 0.01 0.06 -0.02 -0.04 44 1 -0.10 0.38 -0.36 -0.00 0.03 -0.02 0.02 -0.04 0.04 45 6 0.08 -0.05 0.05 0.01 -0.00 0.01 0.00 0.00 -0.00 46 7 0.03 -0.07 0.04 0.00 -0.01 0.01 0.00 0.01 -0.00 47 1 -0.00 -0.14 0.04 -0.00 -0.02 0.00 0.00 0.00 -0.01 48 6 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.01 0.01 49 1 -0.08 -0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.01 0.01 50 7 0.02 0.05 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.02 51 6 0.09 0.02 0.04 0.01 0.01 0.01 0.00 0.01 0.02 52 1 0.16 0.07 0.04 0.02 0.01 0.01 0.00 0.02 0.03 53 6 0.01 -0.05 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.02 54 8 -0.08 -0.05 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 55 26 -0.04 0.14 -0.04 0.00 0.01 -0.01 0.02 -0.00 -0.03 56 6 0.02 -0.03 0.02 -0.00 -0.00 -0.01 -0.03 -0.00 -0.02 57 6 -0.01 -0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 58 6 0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 59 6 0.02 -0.02 0.02 0.00 0.00 0.01 -0.03 -0.00 0.01 60 7 -0.03 -0.03 0.03 -0.00 -0.01 -0.02 -0.05 -0.02 -0.04 61 6 0.01 -0.04 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.02 62 6 0.04 -0.04 0.01 0.00 -0.02 -0.01 0.05 -0.02 -0.01 63 6 0.03 -0.02 0.02 0.00 -0.02 -0.02 0.04 -0.03 -0.03 64 6 -0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.01 -0.03 -0.03 65 6 -0.01 0.03 0.00 -0.00 0.06 -0.05 -0.02 0.11 -0.09 66 6 0.01 -0.06 -0.03 -0.00 -0.02 0.09 0.05 -0.01 0.19 67 6 -0.01 -0.01 0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.01 68 6 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.03 69 8 0.01 0.00 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-0.01 0.01 0.03 106 1 -0.04 0.06 0.01 -0.01 0.02 0.02 -0.01 0.01 0.04 107 1 -0.04 0.05 -0.03 -0.05 0.09 -0.13 -0.13 0.17 -0.20 108 1 -0.01 0.08 0.05 0.05 0.15 -0.01 0.05 0.27 0.01 109 1 -0.02 0.02 -0.03 -0.00 0.03 -0.04 -0.03 0.03 -0.11 110 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.03 -0.01 -0.03 -0.04 111 1 0.02 0.02 -0.03 0.02 0.00 -0.03 0.02 -0.00 -0.04 112 1 0.01 0.02 0.02 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 113 1 -0.02 0.02 -0.03 0.00 -0.02 -0.02 0.01 -0.04 -0.04 114 1 -0.04 -0.02 0.01 -0.03 -0.02 -0.01 -0.07 -0.03 -0.01 115 1 -0.02 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.03 -0.02 116 1 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.02 117 1 0.01 -0.00 0.00 0.02 0.02 0.01 0.03 0.03 0.01 118 1 -0.04 -0.01 0.04 -0.05 -0.00 0.02 -0.03 -0.01 -0.00 119 1 0.02 0.03 -0.01 -0.06 0.01 -0.02 -0.06 -0.01 -0.03 120 1 0.04 -0.00 0.12 0.04 0.02 0.16 0.06 0.04 0.25 121 1 -0.09 0.01 0.06 -0.13 0.02 0.08 -0.21 0.04 0.12 122 1 -0.06 -0.04 -0.08 0.11 -0.08 0.17 0.29 -0.13 0.35 123 1 0.05 -0.11 -0.08 -0.09 0.04 0.18 -0.16 0.10 0.39 124 1 0.04 -0.03 0.02 0.01 -0.00 0.01 -0.05 -0.02 0.01 125 1 -0.03 -0.03 0.02 -0.00 -0.01 -0.00 -0.03 -0.02 -0.01 126 1 0.01 -0.04 0.03 0.01 0.01 -0.01 0.02 0.03 -0.01 127 1 0.05 -0.02 0.03 0.00 0.00 -0.00 -0.02 0.01 -0.01 128 1 -0.02 0.00 0.04 -0.00 0.00 0.01 -0.00 0.01 0.01 129 1 -0.00 -0.03 0.00 0.01 -0.00 -0.01 0.02 0.00 -0.01 130 6 0.00 0.01 0.01 -0.02 -0.07 -0.10 0.01 0.02 0.03 131 8 -0.01 -0.00 0.01 0.06 0.04 -0.08 -0.01 -0.01 0.02 132 6 -0.00 0.00 -0.00 0.02 -0.01 0.04 -0.01 0.00 -0.01 133 1 0.00 -0.01 -0.01 0.02 0.08 0.08 -0.00 -0.02 -0.02 134 1 -0.01 0.01 -0.01 0.09 -0.12 0.13 -0.04 0.03 -0.04 135 1 0.00 -0.01 -0.01 0.01 0.07 0.05 -0.00 -0.03 -0.02 136 7 -0.01 -0.01 -0.02 0.21 0.11 0.20 -0.07 -0.03 -0.06 137 1 -0.02 -0.01 -0.02 0.24 0.18 0.28 -0.07 -0.06 -0.08 138 1 -0.02 0.01 -0.02 0.31 -0.07 0.19 -0.09 0.02 -0.06 139 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 140 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 141 6 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 142 1 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 0.03 143 1 -0.00 -0.03 -0.00 0.01 0.01 0.00 0.01 0.03 0.00 144 1 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.00 145 7 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.02 -0.01 0.03 146 1 -0.00 -0.02 -0.01 0.01 -0.01 0.02 0.01 -0.02 0.04 147 1 0.00 -0.01 -0.01 0.03 -0.02 0.01 0.05 -0.03 0.02 148 6 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 149 8 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 150 6 0.01 0.02 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 151 1 0.02 0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 152 1 0.00 0.05 -0.03 0.00 0.02 -0.01 0.00 0.02 -0.01 153 1 0.03 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 154 7 -0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.03 -0.03 -0.01 155 1 0.00 -0.01 0.02 -0.00 -0.01 -0.00 -0.04 -0.05 -0.02 156 1 -0.13 0.07 0.02 0.01 -0.01 0.00 -0.01 -0.04 0.02 100 101 102 A A A Frequencies -- 344.4665 348.9263 349.9839 Red. masses -- 6.2462 3.8473 4.2013 Frc consts -- 0.4367 0.2760 0.3032 IR Inten -- 1.6115 1.6160 1.9644 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 3 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 1 -0.05 0.06 -0.05 -0.00 0.01 -0.01 -0.01 0.01 -0.01 7 1 -0.01 0.06 0.07 -0.00 0.01 0.00 0.00 0.01 0.01 8 6 0.02 -0.03 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 9 1 -0.03 -0.03 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.00 10 1 0.05 -0.07 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 11 16 0.01 -0.01 -0.03 0.01 0.01 -0.01 -0.00 -0.01 -0.00 12 6 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.02 0.02 0.03 -0.01 -0.02 0.01 0.00 0.01 -0.00 14 1 0.01 -0.00 0.03 -0.02 0.00 -0.00 0.01 -0.00 0.01 15 1 -0.04 0.03 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 16 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 7 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 19 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 21 1 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.00 22 6 0.02 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.00 23 1 0.02 0.02 0.00 -0.02 -0.03 0.01 0.01 0.03 -0.01 24 1 0.03 0.00 0.01 -0.05 0.00 0.00 0.03 -0.01 -0.02 25 16 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.01 -0.00 26 6 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.02 27 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 28 7 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.04 0.01 0.02 29 1 -0.00 0.01 0.01 -0.01 -0.00 0.01 -0.06 -0.01 0.10 30 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.01 31 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 32 6 0.02 -0.04 0.01 0.01 -0.00 -0.00 0.07 -0.04 -0.01 33 1 0.04 -0.06 0.02 0.01 -0.00 -0.00 0.09 -0.05 -0.01 34 1 0.04 -0.01 0.03 0.01 -0.00 -0.00 0.08 -0.02 0.01 35 16 0.05 -0.01 -0.01 0.01 0.00 -0.00 0.09 0.02 -0.01 36 6 -0.05 -0.04 -0.01 -0.00 -0.01 -0.00 0.04 0.00 0.04 37 8 0.01 -0.02 -0.07 0.01 -0.01 -0.01 0.00 -0.02 0.07 38 7 -0.13 -0.11 -0.00 -0.02 -0.02 0.00 0.02 -0.02 0.03 39 1 -0.12 -0.10 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.07 40 6 -0.05 0.05 0.06 -0.01 0.01 0.01 -0.00 0.01 -0.05 41 1 -0.02 0.06 0.07 -0.00 0.01 0.00 0.05 0.03 -0.06 42 6 -0.04 0.03 0.06 -0.02 0.01 0.01 0.06 -0.04 -0.00 43 1 -0.11 0.04 0.09 -0.08 0.01 0.03 0.21 -0.08 -0.12 44 1 -0.04 0.09 0.01 -0.02 0.06 -0.04 0.06 -0.18 0.14 45 6 -0.02 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.04 0.07 46 7 -0.03 -0.02 0.00 -0.00 -0.02 0.01 0.02 0.06 0.07 47 1 -0.04 -0.02 0.05 -0.01 -0.03 0.01 0.04 0.08 0.03 48 6 -0.01 -0.04 -0.06 -0.01 -0.01 -0.01 0.05 0.03 -0.05 49 1 -0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.08 0.02 -0.10 50 7 -0.01 -0.04 -0.07 -0.00 0.01 -0.01 0.04 0.01 -0.05 51 6 -0.01 -0.04 -0.09 0.01 -0.00 -0.01 0.01 0.04 0.03 52 1 -0.01 -0.05 -0.12 0.03 0.01 -0.01 0.00 0.03 0.04 53 6 0.01 0.06 0.07 -0.00 0.01 0.01 -0.04 -0.00 -0.08 54 8 0.07 -0.00 0.04 0.01 -0.00 0.01 0.01 0.03 -0.06 55 26 -0.02 0.07 0.17 0.00 -0.02 0.06 -0.01 -0.00 -0.01 56 6 -0.02 -0.03 -0.05 0.02 -0.02 -0.01 0.03 -0.03 0.00 57 6 -0.03 -0.02 -0.05 0.04 0.01 0.01 0.01 -0.00 -0.01 58 6 -0.01 -0.02 -0.03 0.06 -0.02 0.01 0.02 -0.03 0.02 59 6 -0.01 -0.03 -0.02 0.05 0.01 -0.02 0.03 -0.00 0.02 60 7 0.03 0.03 -0.02 -0.00 0.03 0.05 0.01 0.02 0.03 61 6 0.01 0.02 -0.04 -0.01 0.01 0.01 0.00 0.01 0.02 62 6 0.01 0.01 -0.03 -0.05 0.03 0.02 -0.02 0.03 0.02 63 6 0.04 0.01 -0.04 -0.05 0.04 0.04 -0.01 0.03 0.04 64 6 0.03 0.01 -0.03 -0.01 0.03 0.04 0.01 0.03 0.03 65 6 -0.00 0.01 -0.05 0.01 -0.04 0.08 -0.00 -0.02 0.07 66 6 0.00 0.02 0.09 -0.01 0.05 -0.04 -0.02 0.03 -0.05 67 6 -0.00 -0.02 -0.00 0.01 0.03 -0.01 0.00 -0.00 -0.00 68 6 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 69 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.02 70 8 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 71 7 0.08 -0.00 -0.00 -0.05 -0.04 -0.02 0.02 -0.01 -0.03 72 6 -0.00 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 73 6 -0.04 -0.05 -0.05 0.02 -0.00 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6 -0.02 -0.04 0.01 -0.01 -0.01 -0.00 -0.03 -0.05 0.02 151 1 -0.03 -0.05 0.01 -0.01 -0.02 0.00 -0.05 -0.07 0.02 152 1 -0.02 -0.08 0.02 -0.01 -0.02 -0.00 -0.02 -0.13 0.05 153 1 -0.06 -0.01 -0.02 -0.02 -0.00 -0.01 -0.09 -0.01 -0.02 154 7 -0.03 -0.02 -0.00 -0.14 -0.11 -0.01 0.00 0.01 -0.00 155 1 -0.05 -0.05 -0.02 -0.19 -0.25 -0.09 -0.01 -0.00 -0.01 156 1 -0.07 -0.00 0.05 -0.22 -0.08 0.17 -0.07 0.04 0.01 106 107 108 A A A Frequencies -- 368.4353 369.9123 372.0575 Red. masses -- 5.0014 3.8386 4.3849 Frc consts -- 0.4000 0.3095 0.3576 IR Inten -- 1.3663 6.3505 11.0052 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.00 0.16 0.13 0.05 0.03 0.02 0.01 2 1 0.01 -0.00 0.01 0.12 0.16 -0.03 0.03 0.03 0.00 3 6 0.00 -0.01 -0.01 -0.07 0.02 0.07 -0.01 0.00 0.01 4 1 -0.01 -0.01 -0.01 -0.02 0.06 0.07 -0.01 0.01 0.01 5 6 -0.00 0.01 0.00 -0.01 -0.13 -0.00 -0.00 -0.02 -0.00 6 1 -0.01 0.02 -0.01 0.16 -0.35 0.23 0.02 -0.05 0.03 7 1 -0.01 0.01 0.02 0.06 -0.26 -0.33 0.01 -0.04 -0.05 8 6 -0.00 0.01 0.00 -0.06 -0.00 0.01 -0.01 0.00 0.00 9 1 0.00 0.01 -0.00 -0.02 0.02 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.01 -0.00 -0.09 0.01 -0.01 -0.02 0.00 -0.00 11 16 -0.00 0.00 0.00 0.03 0.02 0.02 0.01 0.00 0.00 12 6 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.01 -0.00 0.00 13 1 -0.00 -0.01 0.00 0.02 -0.04 0.03 0.01 -0.00 0.00 14 1 -0.01 -0.00 -0.00 0.00 0.01 -0.03 0.01 0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 16 6 0.01 -0.01 -0.00 -0.12 0.01 0.03 -0.02 0.00 0.00 17 8 0.01 0.01 0.02 -0.14 -0.04 -0.14 -0.02 -0.00 -0.02 18 7 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.03 -0.03 19 1 -0.03 0.00 0.00 -0.00 0.01 0.00 0.06 -0.11 -0.03 20 6 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.05 21 1 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.07 0.01 -0.01 22 6 0.05 0.02 0.01 -0.02 -0.01 -0.00 0.03 0.04 -0.03 23 1 0.06 0.04 0.03 -0.02 -0.04 0.01 0.03 0.21 -0.07 24 1 0.06 0.01 0.00 -0.06 0.01 0.00 0.17 -0.04 -0.11 25 16 0.07 0.06 0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.02 26 6 -0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.04 -0.04 0.09 27 8 -0.02 -0.00 -0.02 -0.00 0.01 -0.00 0.10 -0.06 0.14 28 7 0.02 0.03 0.02 0.01 0.01 0.00 -0.02 -0.03 -0.00 29 1 0.07 0.02 -0.15 0.02 0.02 -0.03 -0.02 -0.11 -0.02 30 6 -0.05 -0.04 -0.05 -0.01 -0.01 -0.02 0.03 0.00 0.05 31 1 -0.02 -0.07 -0.05 0.00 -0.01 -0.02 -0.01 0.03 0.05 32 6 -0.02 -0.07 0.04 -0.00 -0.01 0.01 -0.03 0.03 -0.03 33 1 0.00 -0.21 0.12 -0.01 -0.05 0.03 -0.03 0.15 -0.09 34 1 0.02 0.06 0.15 0.01 0.02 0.04 -0.09 -0.07 -0.11 35 16 -0.04 -0.05 -0.04 -0.00 -0.00 -0.00 -0.06 -0.01 -0.01 36 6 -0.04 0.01 -0.05 -0.02 0.01 -0.02 0.06 -0.02 0.04 37 8 -0.10 0.08 0.04 -0.05 0.03 0.02 0.16 -0.08 -0.07 38 7 0.07 0.03 -0.04 0.02 0.00 -0.02 -0.02 0.02 0.04 39 1 0.07 -0.01 -0.08 0.02 -0.01 -0.03 -0.03 0.05 0.07 40 6 0.05 -0.03 -0.03 0.02 -0.01 -0.01 -0.04 0.03 0.02 41 1 0.03 -0.04 -0.03 0.01 -0.01 -0.01 -0.04 0.04 0.03 42 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.03 43 1 -0.13 0.02 0.04 0.01 -0.00 -0.00 0.10 -0.03 -0.03 44 1 -0.03 0.07 -0.14 -0.01 -0.02 -0.02 0.02 -0.06 0.12 45 6 0.02 0.00 0.06 -0.01 0.01 0.01 -0.01 0.00 -0.01 46 7 0.00 0.00 0.06 0.00 0.01 0.01 0.00 0.01 -0.02 47 1 -0.00 -0.02 0.02 0.01 0.02 0.00 0.00 0.03 0.00 48 6 0.01 0.01 -0.06 0.01 -0.00 -0.01 0.01 -0.01 0.00 49 1 -0.01 0.00 -0.10 0.03 -0.00 -0.01 0.03 -0.01 0.02 50 7 0.02 0.03 -0.06 0.01 -0.01 -0.01 0.00 -0.02 0.00 51 6 0.03 0.03 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.02 52 1 0.06 0.04 -0.01 -0.02 -0.01 -0.01 -0.03 -0.03 -0.03 53 6 0.02 -0.03 -0.03 0.01 -0.01 -0.01 -0.02 0.01 0.01 54 8 -0.04 -0.00 -0.02 -0.01 0.00 -0.00 0.02 -0.01 0.01 55 26 0.03 -0.01 0.02 -0.01 0.02 0.01 0.01 0.03 0.01 56 6 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 57 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 58 6 -0.04 -0.04 0.01 -0.00 -0.01 -0.00 -0.03 -0.02 -0.01 59 6 0.01 0.02 0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 60 7 0.08 0.01 0.02 0.00 0.01 0.00 0.05 0.01 0.01 61 6 0.04 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.00 0.00 62 6 -0.05 -0.01 -0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 63 6 -0.14 -0.02 -0.00 0.02 0.01 0.00 -0.06 -0.02 -0.00 64 6 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 65 6 0.03 0.02 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 66 6 0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 67 6 0.01 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 68 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 69 8 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.00 -0.00 -0.01 70 8 0.03 0.00 0.03 -0.01 -0.01 -0.01 0.01 -0.00 0.01 71 7 0.06 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 72 6 0.06 -0.00 0.00 -0.01 -0.02 -0.00 0.02 -0.01 0.01 73 6 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.01 74 6 -0.08 -0.04 -0.02 0.01 -0.01 0.01 -0.01 -0.02 0.00 75 6 -0.05 -0.04 -0.00 0.02 -0.01 0.01 -0.04 -0.02 -0.00 76 6 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.02 0.01 77 6 -0.03 -0.03 -0.04 0.02 -0.01 0.01 0.00 -0.02 -0.01 78 6 -0.08 -0.02 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 79 7 -0.14 -0.02 0.03 0.00 0.01 0.00 -0.06 -0.02 -0.01 80 6 0.01 0.02 0.03 -0.01 0.00 -0.00 0.02 0.00 0.00 81 6 0.18 0.08 0.05 -0.01 0.00 -0.00 0.12 0.02 0.01 82 6 0.08 0.05 0.04 0.00 0.00 -0.00 0.05 0.00 0.00 83 6 -0.08 0.01 0.03 0.01 0.00 0.00 -0.04 -0.02 -0.01 84 6 -0.04 0.03 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.01 85 6 0.01 -0.01 0.04 0.01 -0.01 0.00 0.01 -0.03 -0.00 86 6 0.01 0.02 0.01 0.02 0.00 -0.01 0.03 0.03 0.02 87 7 -0.11 -0.02 -0.02 -0.00 -0.01 -0.00 -0.06 -0.00 -0.01 88 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 89 6 0.10 0.05 -0.02 0.00 -0.01 -0.01 0.06 0.03 -0.00 90 6 0.03 0.02 -0.02 0.01 -0.01 -0.00 0.01 0.02 -0.01 91 6 -0.05 -0.01 -0.02 0.00 -0.00 -0.00 -0.03 0.01 -0.01 92 6 -0.01 -0.02 -0.03 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 93 6 -0.02 0.01 0.02 0.01 -0.01 0.01 -0.02 0.01 0.01 94 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 95 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 96 8 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 97 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 98 1 -0.05 -0.04 0.08 -0.00 0.01 -0.01 -0.04 -0.03 0.07 99 1 -0.04 -0.04 -0.13 -0.00 0.01 -0.02 -0.02 -0.03 -0.07 100 1 -0.06 -0.05 -0.04 -0.00 0.01 0.00 -0.04 -0.03 -0.02 101 1 -0.13 0.17 -0.00 0.01 -0.00 0.00 -0.07 0.08 0.02 102 1 -0.05 -0.20 -0.05 0.00 0.02 -0.01 -0.02 -0.14 -0.01 103 1 -0.19 0.07 -0.03 0.00 0.01 -0.00 -0.10 -0.01 0.01 104 1 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.01 0.03 -0.04 105 1 0.01 0.02 -0.04 0.01 0.01 -0.01 -0.03 0.02 0.03 106 1 0.00 0.02 0.03 -0.01 0.02 0.03 -0.04 0.03 0.02 107 1 0.09 -0.00 -0.08 -0.01 0.00 0.02 0.04 0.00 -0.05 108 1 0.10 0.01 -0.06 -0.02 -0.01 0.01 0.05 0.01 -0.02 109 1 0.08 0.08 0.16 -0.01 -0.01 -0.02 0.04 0.04 0.07 110 1 0.04 -0.02 0.00 -0.01 -0.00 0.00 0.04 -0.01 0.00 111 1 -0.01 -0.03 0.04 0.00 0.01 -0.00 -0.01 -0.03 0.03 112 1 0.03 -0.01 -0.03 0.03 -0.00 -0.01 0.06 0.03 0.01 113 1 0.00 0.01 0.04 0.01 0.00 -0.00 -0.02 0.06 0.06 114 1 0.01 0.06 -0.00 0.01 0.01 -0.01 0.08 0.06 0.02 115 1 -0.13 -0.00 -0.03 0.02 0.01 0.00 -0.02 0.01 -0.01 116 1 -0.04 -0.05 0.05 0.01 0.03 -0.01 -0.00 0.01 -0.00 117 1 -0.13 -0.02 0.04 0.05 0.02 0.01 0.01 0.01 0.01 118 1 -0.04 0.06 0.07 0.01 -0.01 -0.02 -0.02 0.02 0.03 119 1 -0.01 0.11 -0.06 0.00 -0.02 0.01 0.00 0.05 -0.02 120 1 0.01 -0.00 0.09 0.01 -0.01 0.02 0.01 0.01 0.06 121 1 -0.08 0.03 0.03 -0.01 -0.00 0.01 -0.06 0.02 0.02 122 1 0.04 0.01 0.02 -0.03 0.02 -0.02 -0.00 -0.00 -0.01 123 1 0.00 0.04 0.03 0.00 -0.00 -0.02 0.01 -0.00 -0.01 124 1 0.16 0.04 0.04 -0.01 -0.01 -0.01 0.06 0.03 0.01 125 1 -0.01 -0.03 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 126 1 -0.05 -0.04 -0.00 -0.01 -0.01 -0.01 -0.03 -0.01 0.00 127 1 0.04 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.01 0.02 128 1 -0.03 -0.03 0.02 0.01 -0.01 -0.00 -0.01 -0.03 -0.01 129 1 -0.01 -0.03 -0.04 0.02 -0.01 0.01 0.01 -0.02 -0.01 130 6 -0.01 0.00 0.00 0.14 0.00 -0.01 0.02 0.00 -0.00 131 8 -0.01 0.00 0.01 0.07 -0.02 -0.11 0.01 -0.00 -0.02 132 6 0.00 0.01 -0.01 -0.04 -0.08 0.10 -0.01 -0.01 0.02 133 1 0.02 -0.01 -0.01 -0.26 0.05 0.05 -0.05 0.01 0.01 134 1 0.00 0.02 -0.02 -0.06 -0.10 0.13 -0.01 -0.01 0.02 135 1 0.00 0.02 -0.02 -0.04 -0.25 0.25 -0.01 -0.04 0.04 136 7 -0.01 -0.01 -0.01 -0.02 0.08 -0.01 -0.01 0.01 -0.01 137 1 -0.01 -0.02 -0.01 -0.02 0.07 0.08 -0.01 0.01 0.01 138 1 -0.02 -0.01 -0.01 0.07 0.14 -0.12 0.00 0.02 -0.02 139 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.10 140 8 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.10 141 6 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.02 0.12 0.03 142 1 0.01 -0.01 -0.04 0.00 -0.00 -0.00 -0.06 0.05 0.21 143 1 0.00 -0.06 -0.00 0.00 -0.01 0.00 -0.01 0.32 -0.01 144 1 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.03 0.13 0.09 145 7 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.08 -0.01 -0.03 146 1 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.02 0.05 -0.08 147 1 -0.01 0.05 0.02 0.03 -0.03 0.00 -0.20 0.07 -0.01 148 6 0.07 0.01 0.02 0.03 0.00 0.01 -0.07 -0.00 -0.04 149 8 0.07 0.05 0.00 0.03 0.01 0.01 -0.08 -0.01 -0.03 150 6 -0.02 -0.06 0.02 -0.01 -0.03 0.01 0.04 0.10 -0.02 151 1 -0.04 -0.08 0.02 -0.02 -0.04 0.01 0.06 0.16 -0.03 152 1 -0.02 -0.15 0.06 -0.01 -0.08 0.03 0.04 0.24 -0.06 153 1 -0.10 -0.01 -0.03 -0.06 -0.00 -0.02 0.18 0.01 0.06 154 7 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 155 1 -0.08 -0.08 -0.04 -0.01 -0.01 -0.01 0.00 -0.00 0.02 156 1 -0.14 0.01 0.07 -0.04 0.01 0.01 0.06 -0.03 0.00 109 110 111 A A A Frequencies -- 375.5535 376.8402 379.2979 Red. masses -- 4.6712 3.9567 5.6313 Frc consts -- 0.3882 0.3311 0.4773 IR Inten -- 9.0343 7.6465 5.0814 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 2 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 5 6 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.02 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 7 1 -0.00 -0.03 -0.02 -0.01 -0.00 0.01 -0.01 0.00 0.01 8 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 11 16 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 12 6 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 1 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 14 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 15 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 16 6 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 17 8 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 18 7 -0.01 0.00 -0.00 0.03 -0.04 -0.02 -0.02 0.00 -0.01 19 1 -0.02 0.00 0.00 0.06 -0.12 -0.02 -0.02 -0.01 -0.00 20 6 -0.00 0.01 0.00 -0.05 -0.02 0.06 -0.01 0.02 0.01 21 1 0.00 0.01 0.01 -0.07 0.01 -0.01 -0.00 0.03 0.02 22 6 -0.00 0.01 0.00 0.03 0.03 -0.03 -0.02 0.03 -0.00 23 1 0.01 -0.02 0.04 0.02 0.23 -0.09 0.01 -0.02 0.08 24 1 -0.05 0.02 -0.00 0.19 -0.06 -0.12 -0.11 0.04 -0.02 25 16 0.03 0.04 -0.02 -0.01 -0.01 -0.01 0.05 0.08 -0.06 26 6 0.00 0.01 -0.00 -0.04 -0.05 0.10 0.00 0.00 0.01 27 8 -0.00 0.00 -0.01 0.12 -0.06 0.16 0.01 -0.01 0.01 28 7 -0.00 -0.00 -0.00 0.03 0.02 -0.01 -0.01 -0.00 -0.00 29 1 -0.01 -0.00 0.02 0.04 0.07 -0.06 -0.01 -0.02 0.01 30 6 0.01 0.01 0.01 -0.04 -0.01 -0.05 0.01 0.02 0.01 31 1 0.00 0.01 0.00 -0.01 -0.03 -0.05 0.01 0.03 0.01 32 6 -0.00 0.01 -0.01 0.02 -0.04 0.03 -0.03 0.05 -0.01 33 1 -0.01 0.04 -0.02 0.02 -0.15 0.09 -0.03 0.11 -0.04 34 1 -0.01 -0.00 -0.02 0.07 0.06 0.11 -0.05 -0.00 -0.06 35 16 -0.00 0.00 0.00 0.05 0.00 0.00 -0.05 -0.01 0.01 36 6 0.01 -0.00 0.01 -0.07 0.02 -0.06 0.02 -0.00 0.01 37 8 0.01 -0.01 -0.00 -0.12 0.07 0.00 0.04 -0.02 -0.01 38 7 -0.00 -0.01 0.00 -0.01 0.00 -0.05 0.02 0.01 0.01 39 1 -0.00 -0.00 0.01 0.03 0.00 -0.09 0.01 0.01 0.01 40 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 41 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.01 -0.01 -0.02 42 6 0.00 -0.01 0.00 -0.03 0.04 -0.01 -0.00 0.02 -0.01 43 1 0.05 -0.01 -0.02 -0.18 0.06 0.08 -0.09 0.01 0.03 44 1 0.00 -0.05 0.03 -0.04 0.16 -0.14 0.00 0.09 -0.07 45 6 -0.02 0.00 -0.01 0.03 -0.02 0.00 0.04 -0.01 0.03 46 7 -0.00 0.01 -0.01 -0.01 -0.03 -0.00 -0.00 -0.02 0.02 47 1 0.00 0.02 -0.00 -0.02 -0.07 0.01 -0.02 -0.06 0.01 48 6 0.01 -0.01 0.01 -0.03 0.00 0.01 -0.03 0.02 -0.03 49 1 0.01 -0.01 0.02 -0.06 0.00 0.01 -0.06 0.02 -0.05 50 7 -0.00 -0.02 0.01 -0.01 0.03 0.01 -0.00 0.05 -0.02 51 6 -0.02 -0.01 -0.01 0.03 0.01 0.01 0.04 0.04 0.01 52 1 -0.04 -0.02 -0.01 0.05 0.03 0.02 0.09 0.07 0.01 53 6 0.00 0.00 0.00 0.01 -0.00 0.02 -0.01 -0.01 -0.01 54 8 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 55 26 0.08 0.05 -0.01 -0.00 -0.02 -0.01 -0.05 -0.06 -0.00 56 6 0.14 0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.05 -0.01 57 6 0.18 0.03 0.01 0.01 0.01 -0.00 0.03 -0.02 -0.01 58 6 0.15 0.05 0.02 0.03 0.01 0.01 -0.03 -0.04 -0.01 59 6 0.14 0.04 -0.00 0.01 -0.00 0.00 -0.05 0.00 -0.03 60 7 -0.16 -0.02 -0.03 -0.03 -0.01 -0.00 -0.03 0.04 -0.01 61 6 -0.08 0.00 -0.01 -0.02 -0.00 0.00 -0.06 0.05 -0.00 62 6 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.05 0.05 0.01 63 6 -0.03 -0.02 -0.02 0.03 0.01 0.00 0.04 0.04 0.01 64 6 -0.03 -0.02 -0.02 0.01 0.01 -0.00 0.05 0.02 -0.01 65 6 -0.00 -0.01 -0.03 -0.01 -0.00 0.00 -0.01 -0.01 0.02 66 6 -0.00 0.02 -0.00 -0.00 0.01 0.01 -0.03 0.07 -0.04 67 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 68 6 0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 69 8 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.01 70 8 0.02 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 71 7 -0.09 -0.06 0.02 0.01 0.00 -0.01 0.23 -0.02 0.10 72 6 -0.05 -0.05 0.02 -0.01 0.00 -0.01 0.01 -0.06 0.06 73 6 -0.11 -0.07 0.03 -0.03 -0.00 -0.01 -0.23 -0.14 0.06 74 6 -0.05 -0.05 0.02 -0.01 0.01 -0.00 -0.10 -0.10 0.05 75 6 -0.01 -0.03 0.02 0.03 0.01 0.01 0.12 -0.05 0.07 76 6 0.00 0.02 0.05 0.01 -0.01 -0.01 0.01 0.05 0.11 77 6 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.01 -0.09 0.00 78 6 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 79 7 -0.14 -0.03 -0.03 0.02 0.02 0.01 0.09 0.02 -0.03 80 6 -0.07 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.02 81 6 -0.06 -0.00 -0.01 -0.07 -0.00 -0.00 -0.07 -0.01 -0.04 82 6 -0.02 -0.00 -0.01 -0.03 0.01 0.01 0.01 -0.01 -0.05 83 6 -0.02 -0.01 -0.02 0.02 0.02 0.01 0.06 0.02 -0.04 84 6 0.00 0.02 -0.01 0.01 0.02 -0.01 0.00 0.02 0.03 85 6 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.04 -0.03 -0.05 86 6 0.01 -0.00 -0.00 -0.02 -0.02 -0.01 0.08 0.01 -0.01 87 7 -0.08 -0.05 0.01 0.05 -0.00 0.00 0.02 0.03 -0.00 88 6 -0.06 -0.05 0.01 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 89 6 -0.09 -0.06 0.03 -0.06 -0.03 0.00 -0.00 0.02 -0.01 90 6 -0.01 -0.03 0.03 -0.02 -0.02 0.01 0.03 0.03 -0.01 91 6 0.01 -0.02 0.02 0.03 -0.01 0.01 0.05 0.05 -0.00 92 6 -0.01 0.03 0.03 0.00 0.01 0.01 0.02 -0.02 -0.01 93 6 0.04 -0.03 -0.02 0.02 -0.01 -0.01 -0.02 0.01 0.02 94 6 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 95 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 96 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 97 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 98 1 0.03 0.06 -0.08 0.03 0.02 -0.06 0.03 -0.04 0.00 99 1 0.02 0.06 0.11 0.02 0.03 0.07 0.02 -0.03 0.02 100 1 0.04 0.07 0.07 0.04 0.03 0.02 0.03 -0.04 -0.05 101 1 0.03 -0.03 -0.02 0.04 -0.05 -0.03 0.05 0.00 0.08 102 1 0.01 0.07 -0.01 0.01 0.09 -0.01 0.02 0.12 0.03 103 1 0.04 0.03 -0.02 0.06 0.03 -0.02 0.03 -0.05 0.07 104 1 0.03 0.05 0.08 0.01 -0.02 0.04 0.09 0.13 0.19 105 1 0.06 0.05 -0.07 0.03 -0.01 -0.04 0.15 0.10 -0.16 106 1 0.03 0.06 0.15 0.04 -0.01 -0.00 0.06 0.14 0.33 107 1 0.01 -0.02 -0.04 -0.02 -0.00 0.03 -0.03 -0.01 0.08 108 1 -0.00 -0.02 -0.03 -0.02 -0.01 0.01 -0.05 -0.03 0.02 109 1 0.00 0.00 -0.01 -0.02 -0.02 -0.03 -0.03 -0.02 -0.03 110 1 -0.07 0.02 0.01 -0.04 0.01 -0.00 0.06 -0.03 0.01 111 1 0.02 0.05 -0.04 0.01 0.03 -0.03 -0.02 -0.05 0.06 112 1 0.02 0.00 -0.00 -0.04 -0.02 -0.01 0.11 0.02 -0.01 113 1 0.01 0.00 -0.01 0.02 -0.04 -0.04 0.03 0.06 0.03 114 1 0.01 -0.00 -0.00 -0.07 -0.04 -0.01 0.14 0.04 -0.01 115 1 -0.02 0.03 -0.02 0.00 0.00 -0.00 -0.01 0.06 -0.03 116 1 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.02 117 1 0.01 0.01 0.04 -0.01 0.00 -0.01 0.05 0.03 0.09 118 1 -0.02 0.04 0.04 0.01 -0.01 -0.01 0.07 0.01 -0.06 119 1 -0.00 0.07 -0.04 -0.00 -0.02 0.01 0.01 -0.04 0.02 120 1 -0.01 -0.03 -0.11 -0.01 -0.01 -0.06 0.01 -0.00 0.09 121 1 0.13 -0.06 -0.04 0.06 -0.02 -0.02 -0.09 0.03 0.03 122 1 0.02 0.02 0.01 0.01 0.00 0.01 -0.06 0.12 -0.07 123 1 -0.01 0.04 0.01 -0.01 0.01 0.01 0.02 0.06 -0.08 124 1 0.34 0.13 0.01 -0.02 -0.02 -0.00 -0.14 -0.01 -0.04 125 1 0.37 0.10 0.02 0.02 0.01 0.00 -0.21 -0.11 -0.09 126 1 0.40 0.10 0.03 0.04 0.01 -0.00 -0.08 -0.01 -0.03 127 1 0.27 0.08 -0.02 0.00 -0.01 -0.01 -0.00 0.05 -0.02 128 1 0.01 -0.01 -0.01 0.01 0.02 0.01 0.05 -0.04 -0.06 129 1 0.03 -0.03 -0.01 -0.01 0.01 -0.00 0.08 -0.04 -0.01 130 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 131 8 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 132 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 133 1 0.02 -0.01 -0.01 0.02 -0.00 -0.01 0.03 -0.01 -0.01 134 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.02 135 1 0.00 0.01 -0.02 0.00 0.02 -0.02 0.01 0.02 -0.03 136 7 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 137 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 138 1 0.00 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 139 6 -0.00 -0.00 0.00 0.02 0.00 -0.11 -0.01 -0.01 -0.01 140 8 0.00 -0.01 0.01 0.02 -0.01 -0.11 0.00 -0.03 -0.00 141 6 0.00 -0.01 -0.01 -0.02 0.14 0.04 0.00 -0.01 -0.01 142 1 0.01 -0.01 -0.02 -0.06 0.05 0.23 0.01 -0.01 -0.01 143 1 0.00 -0.04 -0.00 -0.01 0.36 -0.01 0.00 -0.02 -0.00 144 1 0.01 -0.01 -0.02 -0.03 0.14 0.10 0.00 -0.00 -0.02 145 7 0.01 -0.00 0.00 -0.08 -0.01 -0.03 0.01 -0.01 0.01 146 1 0.00 -0.01 0.01 -0.01 0.05 -0.08 0.01 -0.03 0.01 147 1 0.02 0.01 0.01 -0.21 0.07 -0.01 0.02 -0.01 0.01 148 6 -0.01 -0.00 -0.00 0.07 -0.00 0.03 -0.01 -0.01 -0.01 149 8 -0.01 -0.01 0.00 0.08 0.02 0.03 -0.02 -0.02 0.00 150 6 0.00 0.00 -0.00 -0.04 -0.08 0.02 -0.00 0.01 -0.00 151 1 0.00 0.00 -0.00 -0.07 -0.12 0.03 -0.00 0.01 -0.00 152 1 -0.00 0.01 -0.01 -0.03 -0.21 0.08 -0.00 0.01 -0.00 153 1 0.00 0.00 0.00 -0.15 -0.01 -0.05 0.01 -0.00 0.01 154 7 0.01 0.01 -0.00 0.05 0.03 0.01 -0.03 -0.02 0.00 155 1 0.01 0.01 0.00 0.03 0.08 0.02 -0.03 -0.05 -0.01 156 1 0.01 0.01 -0.01 0.01 0.05 -0.04 -0.03 -0.02 0.03 112 113 114 A A A Frequencies -- 389.2398 390.1910 393.3649 Red. masses -- 4.9299 3.0160 3.6542 Frc consts -- 0.4401 0.2705 0.3331 IR Inten -- 11.9501 2.2865 38.3293 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.01 0.00 0.01 0.05 -0.01 0.00 -0.00 0.00 2 1 0.00 -0.00 0.01 0.01 0.05 -0.01 0.01 0.00 0.01 3 6 -0.00 -0.01 0.01 0.04 0.09 -0.11 -0.01 -0.01 0.01 4 1 -0.01 -0.01 0.01 0.04 0.11 -0.13 -0.01 -0.01 0.01 5 6 -0.01 -0.01 0.00 0.06 0.17 -0.09 -0.01 -0.01 0.01 6 1 -0.00 -0.02 0.01 -0.07 0.31 -0.24 0.00 -0.02 0.02 7 1 -0.01 -0.02 -0.01 0.07 0.30 0.13 -0.01 -0.02 -0.01 8 6 -0.01 -0.00 -0.00 0.09 -0.00 0.01 -0.01 -0.00 -0.00 9 1 -0.00 -0.00 -0.01 -0.07 -0.04 0.09 0.01 0.00 -0.01 10 1 -0.02 0.00 -0.00 0.22 -0.06 0.10 -0.02 0.00 -0.01 11 16 -0.01 -0.00 0.00 -0.03 -0.02 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.01 -0.02 0.03 -0.03 0.00 0.00 -0.00 14 1 0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.00 -0.00 15 1 0.00 -0.01 0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 16 6 0.00 -0.01 0.01 -0.02 0.06 -0.07 -0.00 -0.01 0.01 17 8 0.01 0.01 0.01 -0.07 -0.03 -0.03 0.00 0.00 0.00 18 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.02 19 1 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 20 6 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.06 0.17 0.09 21 1 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.03 0.24 0.14 22 6 0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 0.26 0.01 23 1 0.01 -0.02 0.01 0.01 0.03 0.00 -0.03 0.53 -0.06 24 1 -0.01 0.00 0.01 0.02 0.01 -0.00 0.25 0.16 -0.05 25 16 0.01 0.01 0.00 0.01 0.01 -0.00 -0.02 -0.05 -0.03 26 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 0.07 0.05 27 8 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.03 0.01 28 7 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 29 1 0.04 -0.08 -0.13 -0.00 0.00 0.01 -0.02 0.03 0.05 30 6 -0.02 -0.06 0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 31 1 -0.05 -0.07 0.02 0.00 0.00 -0.00 0.01 0.02 -0.01 32 6 -0.03 -0.07 0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 33 1 -0.01 -0.11 0.03 0.00 0.00 -0.00 0.01 0.02 -0.00 34 1 -0.04 -0.04 0.05 0.01 0.00 -0.00 0.02 0.01 -0.01 35 16 -0.03 -0.03 -0.03 0.01 0.00 0.00 0.02 0.01 0.01 36 6 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 37 8 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 38 7 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 39 1 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 40 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 42 6 0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 43 1 0.12 -0.02 -0.04 0.00 0.00 -0.00 0.02 -0.01 -0.01 44 1 0.01 -0.10 0.10 0.00 0.00 0.00 0.00 -0.03 0.02 45 6 -0.03 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 46 7 0.02 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 47 1 0.03 0.07 -0.01 0.00 -0.00 -0.00 0.01 0.02 -0.01 48 6 0.04 -0.02 0.02 -0.00 0.00 0.01 0.01 -0.00 0.00 49 1 0.08 -0.01 0.04 -0.00 0.00 0.01 0.02 -0.00 0.00 50 7 0.01 -0.05 0.02 -0.00 0.00 0.01 0.00 -0.01 0.00 51 6 -0.03 -0.04 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 52 1 -0.07 -0.07 -0.01 -0.00 0.00 0.01 -0.02 -0.02 -0.00 53 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 54 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 55 26 -0.06 0.03 -0.03 -0.00 -0.00 -0.02 -0.02 0.01 -0.00 56 6 -0.06 -0.07 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 57 6 -0.02 -0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 58 6 -0.03 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 59 6 0.05 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 60 7 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.06 0.01 0.00 61 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.00 0.00 62 6 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 63 6 -0.01 -0.00 0.00 -0.03 -0.01 -0.00 -0.05 -0.01 -0.01 64 6 0.03 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 65 6 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 66 6 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 68 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 69 8 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 70 8 0.02 0.00 0.02 0.01 -0.01 0.01 0.02 0.00 0.01 71 7 0.10 0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.01 72 6 0.03 -0.02 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0.01 0.01 0.01 0.02 0.02 0.03 0.03 0.05 110 1 -0.19 0.05 -0.02 -0.01 0.00 -0.00 -0.01 0.01 -0.00 111 1 0.07 0.12 -0.18 0.00 0.01 -0.01 0.01 0.01 -0.02 112 1 0.05 -0.01 -0.04 -0.01 -0.00 0.00 -0.03 0.00 0.02 113 1 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 114 1 -0.06 0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 115 1 -0.04 0.02 -0.02 -0.02 0.01 -0.01 -0.03 0.01 -0.02 116 1 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.02 0.04 -0.02 117 1 0.01 0.02 0.03 -0.01 0.00 0.01 0.03 0.02 -0.01 118 1 -0.01 0.03 0.03 -0.01 0.02 0.01 -0.02 0.02 0.03 119 1 -0.02 0.04 -0.03 0.00 0.03 -0.01 -0.01 0.04 -0.03 120 1 -0.01 -0.01 -0.18 -0.01 0.00 -0.03 -0.00 0.01 -0.02 121 1 0.21 -0.09 -0.05 0.03 -0.01 -0.01 0.02 -0.00 -0.01 122 1 0.01 0.01 0.02 0.02 0.00 0.01 0.01 -0.00 0.01 123 1 -0.00 0.03 0.02 0.00 0.02 0.01 -0.00 0.01 0.01 124 1 -0.03 -0.08 -0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.01 125 1 -0.03 -0.02 -0.03 0.02 0.00 -0.00 0.02 0.01 -0.00 126 1 -0.11 -0.07 -0.03 0.01 0.00 0.00 -0.02 -0.00 0.00 127 1 -0.17 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-0.12 145 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.06 0.03 146 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.08 0.06 147 1 0.00 0.01 -0.00 -0.00 0.02 0.01 0.05 0.20 0.20 148 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 149 8 -0.01 0.05 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.01 150 6 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 151 1 0.04 0.09 -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00 152 1 0.04 0.13 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 153 1 0.11 0.00 0.05 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 154 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 155 1 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 156 1 -0.02 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.02 115 116 117 A A A Frequencies -- 394.6097 414.3647 415.4150 Red. masses -- 5.2856 4.3480 4.5035 Frc consts -- 0.4849 0.4398 0.4579 IR Inten -- 6.0534 4.1648 9.9088 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 1 0.03 0.02 0.02 -0.03 -0.01 -0.02 0.01 0.01 0.01 3 6 -0.01 -0.02 0.01 0.00 0.00 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22 6 0.03 -0.09 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 23 1 0.04 -0.17 0.03 0.03 -0.00 0.02 -0.01 0.03 -0.01 24 1 -0.06 -0.06 0.01 0.01 -0.00 -0.00 0.02 0.01 0.00 25 16 0.03 0.04 0.01 0.03 0.03 -0.00 -0.01 -0.02 0.00 26 6 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 27 8 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 28 7 -0.00 0.01 -0.01 -0.00 0.04 -0.03 -0.01 0.05 -0.01 29 1 -0.05 0.08 0.15 -0.07 0.10 0.19 0.01 -0.01 -0.06 30 6 0.03 0.06 -0.00 0.07 0.15 0.00 0.06 0.16 0.02 31 1 0.05 0.08 -0.02 0.10 0.19 -0.02 0.10 0.21 -0.01 32 6 0.05 0.06 -0.01 0.09 0.13 -0.03 0.05 0.18 -0.04 33 1 0.04 0.10 -0.03 0.14 0.20 -0.07 0.11 0.27 -0.10 34 1 0.06 0.04 -0.05 0.11 0.10 -0.08 0.05 0.11 -0.11 35 16 0.05 0.03 0.03 0.01 -0.02 -0.01 -0.08 -0.06 -0.04 36 6 -0.00 0.02 -0.01 0.02 0.04 -0.01 0.04 0.04 0.00 37 8 -0.04 -0.00 0.01 -0.02 -0.04 -0.00 0.02 -0.05 -0.02 38 7 -0.02 -0.04 -0.01 -0.03 -0.07 -0.00 -0.02 -0.06 0.01 39 1 -0.00 -0.02 -0.01 0.00 -0.03 -0.00 0.02 -0.02 0.00 40 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 41 1 0.01 -0.00 -0.00 0.03 -0.01 -0.02 0.03 -0.02 -0.02 42 6 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 43 1 0.07 -0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 44 1 -0.00 -0.07 0.03 -0.00 -0.01 -0.02 0.00 0.00 -0.03 45 6 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 46 7 0.01 0.02 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 47 1 0.02 0.06 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 48 6 0.03 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 49 1 0.07 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.02 50 7 0.01 -0.04 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 51 6 -0.03 -0.03 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 52 1 -0.06 -0.06 0.00 -0.01 -0.00 0.01 0.01 0.01 0.01 53 6 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 54 8 0.02 0.01 0.01 0.02 0.01 0.00 0.02 0.01 0.00 55 26 -0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.01 56 6 -0.03 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 57 6 0.05 -0.01 0.03 -0.07 -0.03 -0.02 0.03 0.00 -0.01 58 6 0.05 0.02 -0.01 -0.05 -0.03 -0.01 0.02 0.01 0.04 59 6 0.00 -0.01 -0.02 0.04 -0.01 -0.02 -0.02 0.00 0.02 60 7 0.23 0.03 0.01 -0.08 0.03 -0.02 0.03 -0.02 0.01 61 6 0.07 -0.01 0.00 0.02 0.05 -0.00 -0.01 -0.03 0.00 62 6 -0.13 -0.03 -0.02 0.09 0.05 0.02 -0.03 -0.03 -0.00 63 6 -0.23 -0.05 -0.03 0.08 0.03 0.01 -0.04 -0.01 0.01 64 6 0.04 -0.02 0.00 -0.05 -0.00 -0.02 0.02 0.01 0.01 65 6 0.03 0.01 -0.03 -0.00 0.01 0.01 -0.00 0.01 0.01 66 6 0.00 0.00 0.01 -0.00 0.04 -0.01 0.00 -0.03 0.01 67 6 0.01 0.06 -0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 68 6 0.06 0.01 -0.03 -0.05 0.01 0.02 0.02 -0.00 -0.01 69 8 -0.02 -0.00 -0.06 0.01 -0.00 0.05 -0.01 0.00 -0.02 70 8 0.08 0.01 0.07 -0.07 -0.01 -0.06 0.03 0.01 0.02 71 7 -0.05 -0.02 0.04 0.05 -0.02 0.04 -0.01 -0.00 -0.06 72 6 0.03 -0.03 0.06 0.06 -0.01 0.04 -0.02 0.01 -0.07 73 6 0.01 -0.05 0.05 0.07 -0.02 0.05 -0.02 0.03 -0.07 74 6 -0.02 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.02 -0.02 75 6 -0.03 -0.01 0.00 -0.04 -0.04 0.01 0.02 0.01 0.00 76 6 -0.02 0.04 0.05 -0.02 0.02 0.05 0.02 -0.03 -0.09 77 6 -0.01 -0.05 -0.03 -0.02 -0.06 -0.03 0.00 0.03 0.01 78 6 -0.04 0.00 -0.01 -0.05 0.01 -0.02 0.01 -0.01 0.01 79 7 0.09 0.00 -0.03 -0.07 -0.03 -0.01 0.00 0.07 0.06 80 6 0.05 -0.01 -0.03 0.05 0.01 -0.00 -0.05 0.06 0.07 81 6 -0.07 -0.07 -0.04 0.16 0.04 -0.01 -0.10 0.05 0.10 82 6 -0.08 -0.05 -0.04 -0.00 0.01 -0.02 -0.01 0.00 0.08 83 6 0.02 -0.02 -0.03 -0.06 -0.02 -0.01 0.01 0.04 0.05 84 6 0.02 -0.05 0.01 -0.01 0.00 0.01 -0.01 0.09 -0.05 85 6 -0.04 0.01 -0.05 -0.09 0.02 -0.04 0.06 -0.13 0.10 86 6 -0.05 -0.01 0.00 -0.11 0.01 0.04 0.10 -0.00 -0.06 87 7 0.03 0.01 0.01 0.05 -0.02 0.00 -0.01 0.00 -0.00 88 6 0.03 0.00 0.01 0.05 -0.01 -0.00 -0.02 0.01 -0.00 89 6 -0.00 -0.00 0.02 -0.02 -0.03 0.01 0.00 0.01 -0.01 90 6 -0.03 -0.01 0.01 -0.05 -0.05 0.01 0.02 0.02 -0.00 91 6 -0.01 -0.00 0.00 -0.02 -0.05 0.01 0.01 0.01 -0.00 92 6 -0.01 0.00 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.01 93 6 -0.00 0.00 -0.01 0.01 -0.03 -0.02 0.00 0.01 0.01 94 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 95 6 0.01 0.01 0.00 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118 1 0.10 -0.04 -0.14 0.03 -0.01 -0.06 -0.06 0.04 0.11 119 1 0.03 -0.13 0.08 0.04 -0.04 0.04 -0.04 0.11 -0.08 120 1 -0.00 -0.00 -0.00 -0.06 0.02 -0.12 0.13 -0.04 0.24 121 1 0.01 -0.01 0.00 0.07 -0.02 -0.05 -0.12 0.05 0.10 122 1 -0.04 0.08 -0.05 0.05 -0.01 0.02 -0.02 0.00 -0.01 123 1 0.02 0.00 -0.05 0.00 0.01 0.03 -0.00 0.01 -0.01 124 1 -0.06 -0.03 -0.02 -0.06 -0.02 -0.03 0.10 0.04 0.07 125 1 0.14 0.04 -0.02 -0.03 -0.01 -0.02 0.08 0.01 0.05 126 1 -0.03 -0.00 -0.02 0.08 0.01 -0.00 -0.11 -0.02 0.01 127 1 -0.03 0.01 -0.04 0.04 -0.01 -0.01 -0.11 0.01 0.02 128 1 0.09 -0.05 0.07 0.03 -0.01 0.04 -0.05 0.03 -0.08 129 1 -0.09 -0.13 -0.12 0.03 0.03 0.04 -0.06 -0.02 -0.06 130 6 -0.00 0.00 -0.00 0.02 0.02 0.03 0.01 0.01 0.02 131 8 -0.00 0.00 -0.00 -0.03 0.06 -0.05 -0.02 0.03 -0.03 132 6 0.00 0.00 -0.00 0.02 0.00 -0.04 0.01 0.00 -0.03 133 1 0.01 -0.00 -0.00 0.08 -0.08 -0.05 0.04 -0.06 -0.04 134 1 -0.00 0.00 -0.00 -0.02 0.07 -0.11 -0.01 0.05 -0.07 135 1 0.00 0.00 -0.01 0.03 -0.00 -0.09 0.02 -0.01 -0.05 136 7 0.00 0.00 0.00 -0.10 -0.01 -0.04 -0.07 -0.01 -0.03 137 1 0.00 0.00 -0.01 -0.12 -0.04 -0.09 -0.08 -0.03 -0.05 138 1 -0.00 0.01 0.00 -0.14 0.11 -0.05 -0.09 0.06 -0.04 139 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 140 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 141 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 142 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 143 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 144 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 145 7 -0.00 -0.01 -0.03 -0.00 0.00 0.01 0.00 -0.01 -0.01 146 1 -0.00 0.03 -0.01 0.00 -0.02 -0.00 -0.01 0.04 0.01 147 1 -0.05 0.12 0.04 0.01 -0.06 -0.03 -0.03 0.13 0.07 148 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 149 8 -0.00 0.03 -0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 150 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 151 1 0.02 0.05 -0.00 0.00 0.02 -0.00 -0.00 -0.04 0.00 152 1 0.02 0.05 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 153 1 0.05 -0.01 0.03 0.02 -0.00 0.01 -0.03 0.01 -0.03 154 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 155 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 156 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 121 122 123 A A A Frequencies -- 457.4641 461.7959 469.3845 Red. masses -- 1.1960 1.3449 4.1312 Frc consts -- 0.1475 0.1690 0.5363 IR Inten -- 90.3437 37.0793 4.1180 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 7 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 0.15 -0.01 -0.02 -0.04 -0.00 0.01 0.03 0.00 -0.00 20 6 0.01 -0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 21 1 0.00 -0.03 -0.03 -0.00 0.01 0.01 -0.00 -0.00 0.00 22 6 -0.00 -0.04 -0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 23 1 0.01 -0.09 0.02 0.00 0.02 -0.00 -0.02 0.02 -0.03 24 1 -0.06 -0.02 0.00 0.01 0.00 -0.00 0.03 -0.01 0.00 25 16 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.05 -0.02 0.03 26 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 27 8 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 28 7 0.00 -0.01 -0.02 0.02 -0.06 -0.09 0.01 -0.02 -0.03 29 1 -0.05 0.07 0.16 -0.26 0.37 0.80 -0.11 0.15 0.32 30 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 31 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 33 1 -0.00 0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.01 34 1 -0.01 -0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.00 0.00 35 16 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.02 0.03 -0.00 36 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 37 8 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 38 7 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 39 1 -0.01 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.00 0.00 40 6 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 42 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 43 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 45 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 46 7 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 47 1 0.01 -0.01 -0.04 0.00 0.00 -0.02 0.00 -0.02 -0.04 48 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 49 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 50 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 52 1 0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 0.01 53 6 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 54 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 55 26 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.01 56 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.03 0.00 57 6 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.06 58 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.10 0.11 -0.03 59 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.03 0.00 -0.05 60 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 61 6 0.01 -0.00 0.00 0.01 0.00 0.00 -0.05 -0.00 -0.01 62 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.07 0.02 -0.03 63 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.05 0.02 -0.04 64 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.05 -0.00 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.05 66 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.05 0.06 0.00 67 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 69 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 70 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 0.03 71 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.09 0.05 72 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 -0.02 0.06 73 6 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.12 -0.05 74 6 -0.00 0.00 0.01 -0.01 0.01 0.01 0.10 -0.07 -0.08 75 6 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.01 0.09 -0.03 76 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.04 -0.09 77 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.11 -0.11 -0.07 78 6 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.04 0.00 0.03 79 7 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.06 80 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.06 -0.00 81 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.07 -0.03 0.11 82 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.07 0.10 83 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.05 84 6 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.03 -0.09 -0.03 85 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.05 -0.06 0.12 86 6 0.01 -0.00 -0.00 0.03 -0.00 -0.01 -0.06 0.01 0.02 87 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.00 88 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 89 6 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.04 0.03 90 6 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.04 0.01 91 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.02 0.00 92 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 93 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.04 -0.02 94 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 96 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 97 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 98 1 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.02 0.08 99 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.02 0.07 100 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.00 101 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.16 -0.12 102 1 -0.00 0.01 0.00 -0.01 0.03 0.01 0.02 -0.23 -0.07 103 1 -0.00 0.01 -0.00 0.01 0.03 -0.01 -0.01 0.08 -0.13 104 1 0.00 -0.01 0.02 -0.00 -0.02 0.02 0.04 0.12 -0.22 105 1 0.01 -0.01 -0.00 0.00 -0.01 0.01 0.02 0.09 -0.15 106 1 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.06 0.13 0.08 107 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.02 108 1 0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 -0.06 -0.05 109 1 0.00 0.00 0.01 0.00 0.01 0.02 -0.02 -0.06 -0.11 110 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.12 -0.01 -0.01 111 1 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.05 0.09 112 1 0.01 -0.00 -0.00 0.05 -0.00 -0.01 0.05 0.01 -0.03 113 1 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.08 0.05 -0.04 114 1 0.01 0.00 -0.00 0.03 0.00 -0.01 -0.15 0.05 -0.00 115 1 0.03 -0.00 0.01 0.01 -0.00 0.00 -0.12 0.03 -0.04 116 1 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.08 0.10 117 1 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.11 0.05 0.11 118 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.02 119 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 -0.01 -0.01 120 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.03 0.05 -0.03 121 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.02 -0.02 122 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.03 123 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.05 0.11 0.02 124 1 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.05 0.05 -0.05 125 1 -0.00 -0.01 -0.00 0.02 -0.01 0.00 -0.15 0.09 -0.02 126 1 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.04 0.06 0.05 127 1 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.07 0.04 0.01 128 1 0.01 -0.00 -0.00 0.03 -0.01 -0.01 -0.06 -0.02 0.19 129 1 0.00 0.01 0.01 -0.01 0.02 -0.00 0.11 -0.19 -0.02 130 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 131 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 132 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 133 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 134 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 135 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 136 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 137 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 138 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 139 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 8 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 141 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 142 1 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.01 143 1 0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 144 1 0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 145 7 0.03 -0.07 -0.03 -0.01 0.02 0.01 0.00 -0.00 0.00 146 1 -0.06 0.24 0.17 0.01 -0.06 -0.04 -0.00 0.01 0.01 147 1 -0.11 0.76 0.46 0.03 -0.19 -0.11 0.01 0.02 0.02 148 6 -0.00 0.00 0.01 -0.02 0.02 0.06 -0.01 0.01 0.03 149 8 -0.00 0.01 -0.00 0.00 0.04 -0.01 0.00 0.01 -0.00 150 6 0.01 -0.00 -0.00 0.03 -0.01 -0.00 0.01 -0.00 -0.00 151 1 0.02 -0.02 0.00 0.09 -0.13 0.03 0.04 -0.06 0.01 152 1 0.00 0.01 -0.02 0.01 0.05 -0.10 0.00 0.02 -0.04 153 1 0.01 -0.00 -0.01 0.04 -0.00 -0.07 0.01 0.00 -0.03 154 7 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 155 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 156 1 0.01 0.00 -0.02 -0.02 0.02 0.00 0.01 0.00 -0.01 124 125 126 A A A Frequencies -- 484.0655 487.3027 491.6439 Red. masses -- 1.6340 4.2894 5.2647 Frc consts -- 0.2256 0.6001 0.7498 IR Inten -- 51.3259 10.6532 8.0417 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 1 -0.00 -0.00 -0.00 0.06 0.03 0.04 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 4 1 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.01 0.02 0.04 0.00 0.00 0.01 8 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 10 1 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 11 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 17 8 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 18 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.02 -0.00 -0.00 -0.02 -0.00 0.00 0.02 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 22 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 0.04 -0.04 24 1 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.05 -0.01 0.01 25 16 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.02 0.03 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 28 7 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 29 1 -0.02 0.04 0.05 -0.00 -0.00 0.01 0.02 -0.02 -0.05 30 6 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.01 0.01 0.01 31 1 0.01 -0.00 -0.02 0.00 -0.01 -0.00 -0.01 0.02 0.01 32 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 33 1 -0.00 -0.02 0.01 -0.01 0.00 0.00 0.02 0.01 -0.00 34 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 35 16 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.05 -0.02 36 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 37 8 0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.00 38 7 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.01 -0.05 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.01 40 6 0.03 0.00 0.03 0.00 0.00 0.01 -0.01 -0.00 -0.01 41 1 0.06 0.04 0.06 0.01 0.01 0.01 -0.01 -0.02 -0.02 42 6 -0.02 0.01 0.07 -0.00 0.00 0.01 0.01 -0.00 -0.02 43 1 -0.05 0.03 0.11 -0.01 0.01 0.02 0.02 -0.01 -0.04 44 1 -0.04 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 45 6 -0.01 0.01 0.06 -0.00 0.00 0.01 0.00 -0.00 -0.02 46 7 0.04 -0.02 -0.17 0.00 -0.00 -0.01 -0.01 0.00 0.03 47 1 -0.16 0.15 0.89 -0.02 0.01 0.08 0.03 -0.03 -0.17 48 6 -0.00 0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 49 1 -0.02 0.03 0.16 -0.01 0.00 0.01 -0.00 -0.00 -0.02 50 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 52 1 0.02 -0.01 -0.11 0.01 0.00 -0.02 -0.01 0.01 0.04 53 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 54 8 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 55 26 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.04 56 6 0.00 -0.00 -0.00 0.09 0.06 -0.01 0.07 0.00 -0.01 57 6 0.00 0.00 0.01 -0.06 -0.04 -0.08 0.03 0.03 0.10 58 6 -0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.03 -0.01 0.01 59 6 -0.01 -0.00 0.01 0.01 -0.02 -0.04 -0.10 -0.05 0.13 60 7 0.00 -0.00 0.00 -0.04 0.04 -0.04 -0.02 -0.03 0.03 61 6 0.00 -0.00 -0.00 -0.06 0.04 -0.00 0.01 -0.02 -0.01 62 6 -0.00 0.00 -0.01 -0.08 -0.04 0.05 -0.04 0.01 -0.04 63 6 -0.01 0.00 -0.01 0.14 -0.01 0.06 -0.01 0.02 -0.03 64 6 0.00 0.00 0.00 0.07 0.01 -0.03 0.02 0.01 0.04 65 6 0.00 -0.00 -0.00 -0.02 0.03 0.05 0.01 -0.03 -0.02 66 6 0.00 0.00 0.00 -0.14 -0.08 -0.01 -0.02 0.04 0.00 67 6 0.00 0.00 -0.00 -0.08 -0.06 0.05 -0.00 0.01 -0.01 68 6 -0.00 0.00 0.00 0.10 -0.09 -0.05 0.01 0.01 -0.00 69 8 0.00 -0.00 0.00 -0.01 0.04 -0.11 0.01 -0.00 -0.00 70 8 -0.00 -0.00 -0.00 0.16 0.05 0.11 0.01 -0.00 0.01 71 7 -0.00 0.01 0.00 0.03 -0.03 -0.01 -0.04 0.07 0.03 72 6 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.08 -0.01 0.06 73 6 -0.00 -0.01 -0.00 0.04 0.05 0.03 -0.03 -0.08 -0.02 74 6 0.01 -0.00 -0.01 0.01 0.04 0.04 0.11 -0.01 -0.05 75 6 0.01 0.01 -0.00 0.01 -0.03 0.02 0.06 0.09 -0.03 76 6 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.00 0.03 -0.03 77 6 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.07 -0.05 -0.08 78 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.01 0.01 -0.01 79 7 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.03 -0.03 0.11 80 6 -0.00 -0.00 -0.00 0.03 0.03 0.00 -0.04 -0.07 -0.00 81 6 -0.00 0.00 -0.00 0.02 0.02 0.01 -0.02 0.03 -0.08 82 6 0.01 0.01 -0.00 -0.03 -0.03 -0.00 0.06 0.10 -0.05 83 6 0.00 0.00 0.01 -0.04 -0.03 -0.04 0.01 0.03 0.12 84 6 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.08 0.01 85 6 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.05 0.09 -0.09 86 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 87 7 -0.00 0.00 0.00 -0.03 -0.03 0.00 -0.01 0.00 0.03 88 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.05 -0.01 0.06 89 6 0.01 -0.00 -0.00 0.06 -0.00 0.01 0.14 -0.04 -0.00 90 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.00 -0.04 -0.09 -0.04 91 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.02 92 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.03 -0.03 93 6 -0.00 -0.00 -0.00 -0.07 -0.05 -0.06 -0.08 -0.11 -0.08 94 6 -0.00 -0.00 -0.00 -0.03 -0.04 -0.02 -0.04 -0.07 -0.03 95 6 0.00 0.00 0.00 0.04 0.04 -0.00 0.06 0.06 0.01 96 8 -0.00 0.00 0.00 -0.01 0.07 0.08 -0.03 0.12 0.12 97 8 0.00 0.00 -0.00 0.04 0.00 -0.02 0.07 0.02 -0.03 98 1 -0.00 0.00 -0.00 -0.03 0.02 0.03 -0.08 0.08 -0.03 99 1 -0.00 0.00 -0.01 -0.02 0.01 -0.06 -0.06 0.06 -0.22 100 1 -0.01 0.01 0.01 -0.04 0.01 0.04 -0.10 0.08 0.11 101 1 -0.00 0.01 0.00 -0.01 0.02 -0.02 -0.03 0.15 0.06 102 1 -0.00 0.01 0.00 -0.00 -0.03 -0.02 -0.03 0.15 0.06 103 1 0.00 -0.00 0.00 -0.03 0.04 -0.02 0.01 -0.04 0.08 104 1 0.00 0.01 -0.01 -0.03 -0.05 0.06 0.03 0.08 -0.09 105 1 0.00 0.01 -0.02 -0.03 -0.03 0.11 0.03 0.07 -0.11 106 1 -0.00 0.01 0.01 0.01 -0.05 -0.03 -0.02 0.09 0.10 107 1 0.00 -0.01 0.00 -0.09 0.07 0.05 0.02 -0.04 0.03 108 1 0.00 -0.01 -0.01 -0.08 0.10 0.16 0.00 -0.08 -0.06 109 1 0.00 -0.00 0.00 -0.07 -0.01 -0.10 0.01 -0.03 -0.01 110 1 -0.00 -0.00 -0.00 0.04 -0.07 -0.04 -0.01 -0.11 -0.06 111 1 -0.00 -0.01 -0.00 -0.05 -0.12 -0.01 -0.05 -0.17 -0.08 112 1 -0.00 -0.00 0.00 0.03 0.00 -0.01 -0.10 -0.01 0.04 113 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.08 -0.07 0.05 114 1 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.11 -0.05 0.02 115 1 -0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.14 0.02 -0.06 116 1 0.00 0.00 0.01 -0.04 -0.00 -0.04 0.00 0.06 0.07 117 1 0.01 0.00 0.01 -0.05 0.00 -0.04 0.02 0.04 0.06 118 1 0.01 -0.00 -0.01 -0.18 0.03 0.37 0.03 0.00 -0.04 119 1 0.00 -0.01 0.01 -0.23 0.19 -0.19 -0.01 -0.02 0.01 120 1 -0.00 -0.01 -0.00 -0.11 -0.05 -0.14 -0.13 -0.14 -0.15 121 1 -0.00 -0.00 -0.00 0.04 -0.07 -0.07 0.01 -0.10 -0.10 122 1 0.01 -0.00 0.01 -0.31 -0.01 -0.12 0.03 0.00 0.04 123 1 -0.00 0.01 0.01 0.01 -0.14 -0.15 -0.05 0.09 0.04 124 1 -0.01 -0.01 0.01 0.02 0.01 -0.04 -0.15 -0.11 0.14 125 1 -0.00 0.00 0.01 -0.07 -0.04 -0.05 -0.06 0.00 0.10 126 1 0.01 0.01 0.01 -0.08 -0.04 -0.08 0.09 0.08 0.10 127 1 0.00 -0.00 0.00 0.14 0.07 -0.06 0.12 0.02 0.00 128 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.04 0.04 -0.16 129 1 0.01 -0.01 -0.00 -0.06 0.06 -0.02 0.04 -0.11 -0.04 130 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 131 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 132 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 133 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 134 1 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 135 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 136 7 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 137 1 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 138 1 0.00 0.00 -0.00 0.01 0.01 -0.04 -0.00 0.00 -0.00 139 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 141 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 142 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 143 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 144 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 145 7 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 146 1 -0.00 0.02 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 147 1 -0.01 0.06 0.04 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 148 6 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 149 8 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 150 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 151 1 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 152 1 -0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.02 0.01 153 1 -0.02 0.01 -0.02 0.01 -0.00 0.00 -0.02 0.01 0.00 154 7 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 155 1 -0.06 -0.08 -0.03 -0.01 -0.01 -0.00 0.02 0.02 0.01 156 1 0.00 -0.05 0.07 0.00 -0.01 0.01 -0.01 0.02 -0.02 127 128 129 A A A Frequencies -- 507.1965 520.4494 523.8015 Red. masses -- 4.3926 1.2512 4.6345 Frc consts -- 0.6658 0.1997 0.7492 IR Inten -- 2.2414 155.2379 2.7508 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 2 1 -0.01 -0.00 -0.01 -0.04 0.00 -0.04 -0.01 -0.01 -0.00 3 6 0.00 0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.00 0.00 4 1 -0.00 0.00 0.00 0.03 0.06 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.02 0.03 -0.03 -0.01 -0.01 0.01 6 1 0.00 0.00 0.01 0.01 0.02 -0.03 0.00 -0.02 0.02 7 1 0.01 0.00 -0.00 0.04 0.05 -0.03 -0.01 -0.02 -0.01 8 6 0.00 0.00 0.00 0.03 0.00 -0.00 -0.01 0.00 0.00 9 1 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 0.05 -0.01 0.02 -0.02 -0.00 -0.00 11 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 -0.01 17 8 0.00 -0.00 -0.00 0.01 -0.03 0.01 0.00 0.00 -0.00 18 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 19 1 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 21 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 22 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 23 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 24 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.01 0.01 25 16 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 27 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 28 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 29 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.07 0.02 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.03 31 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.02 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 33 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.09 0.02 34 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.03 0.03 0.04 35 16 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 36 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 37 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.03 38 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 40 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 0.06 41 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.04 0.09 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.09 43 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.05 0.05 0.15 44 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 0.07 0.02 45 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 46 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 47 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.03 -0.25 48 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 49 1 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 50 7 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 52 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 53 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 54 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 55 26 0.01 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 56 6 -0.10 0.15 -0.05 -0.00 -0.00 -0.00 -0.04 0.02 -0.01 57 6 0.04 0.02 -0.01 0.01 0.00 -0.00 0.11 0.00 -0.08 58 6 -0.01 0.10 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 59 6 0.03 0.02 0.06 -0.01 -0.00 -0.01 -0.08 -0.05 -0.09 60 7 0.02 0.06 -0.07 -0.00 0.00 -0.00 -0.00 0.03 -0.05 61 6 0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.05 0.00 62 6 0.09 -0.04 0.09 0.00 0.00 0.00 0.04 -0.02 0.06 63 6 -0.07 -0.06 0.09 -0.01 -0.00 0.00 -0.09 -0.06 0.05 64 6 -0.05 -0.02 -0.05 -0.00 0.00 -0.00 -0.01 -0.02 -0.05 65 6 -0.01 0.05 0.10 -0.00 0.00 0.00 -0.01 0.04 0.05 66 6 0.07 -0.11 -0.02 0.01 -0.00 0.00 0.07 -0.05 -0.00 67 6 0.01 -0.03 0.03 0.01 -0.00 0.01 0.03 0.00 0.00 68 6 -0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.02 0.01 0.01 69 8 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.02 70 8 -0.02 0.01 -0.03 -0.00 -0.01 -0.01 -0.04 -0.01 -0.04 71 7 -0.01 0.05 0.03 -0.00 -0.00 -0.00 -0.03 -0.05 -0.02 72 6 0.03 0.01 0.04 -0.01 -0.00 -0.00 -0.08 -0.05 -0.04 73 6 -0.02 -0.05 -0.01 -0.01 -0.00 0.00 -0.07 0.01 0.02 74 6 -0.03 -0.04 -0.04 0.01 0.00 0.00 0.11 0.07 0.04 75 6 -0.06 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0.00 -0.02 0.05 -0.01 -0.04 136 137 138 A A A Frequencies -- 557.4581 564.5465 566.2501 Red. masses -- 3.4075 3.6946 3.6403 Frc consts -- 0.6239 0.6938 0.6877 IR Inten -- 8.1120 11.2187 7.4736 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 2 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.05 0.04 0.03 3 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 4 1 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 6 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 7 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.02 0.02 8 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 9 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.04 -0.00 -0.01 10 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 11 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 17 8 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 0.02 18 7 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 19 1 0.03 0.01 -0.01 0.06 0.01 -0.01 -0.07 -0.01 0.01 20 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 21 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 22 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 23 1 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 24 1 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 25 16 -0.00 -0.01 0.01 -0.02 -0.01 0.02 0.01 0.00 -0.01 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 28 7 -0.05 0.13 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 29 1 -0.06 0.22 -0.03 0.00 -0.01 0.00 0.00 -0.00 -0.00 30 6 -0.09 -0.04 -0.13 0.00 0.00 0.01 0.00 -0.00 -0.00 31 1 -0.20 -0.07 -0.09 0.01 0.01 0.00 0.00 -0.00 -0.00 32 6 -0.06 -0.09 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 33 1 -0.11 -0.34 0.14 0.00 0.02 -0.00 0.00 -0.01 -0.00 34 1 0.02 0.11 0.17 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 35 16 0.01 0.02 0.02 -0.01 -0.01 -0.00 0.01 0.01 0.00 36 6 0.06 -0.04 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 8 0.12 -0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 38 7 0.02 0.02 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.05 0.03 0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 6 -0.04 0.04 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.03 -0.01 -0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 0.02 0.01 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.10 -0.06 -0.19 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.04 -0.07 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 46 7 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.03 -0.00 0.13 -0.00 0.00 0.02 0.00 -0.00 -0.02 48 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 49 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.00 0.00 0.01 50 7 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 52 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.01 53 6 -0.04 0.01 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 8 -0.02 -0.04 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 26 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 56 6 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.01 0.00 -0.00 57 6 0.01 -0.00 -0.01 0.01 -0.04 -0.04 0.03 -0.01 0.02 58 6 -0.04 -0.02 -0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 59 6 0.03 0.01 0.01 0.03 0.01 -0.01 -0.03 -0.03 0.02 60 7 0.00 -0.00 -0.00 0.03 0.02 -0.09 -0.04 -0.04 0.03 61 6 -0.01 -0.00 -0.00 -0.07 0.05 0.04 0.11 -0.01 0.00 62 6 -0.01 -0.01 0.00 -0.02 -0.03 0.12 0.05 0.01 -0.01 63 6 -0.01 -0.00 0.01 0.01 -0.14 0.05 -0.00 -0.00 -0.01 64 6 0.01 0.00 0.00 0.04 -0.10 -0.09 -0.06 -0.02 0.02 65 6 -0.00 0.00 0.01 -0.00 0.03 -0.01 0.00 -0.01 -0.01 66 6 0.02 -0.00 -0.00 -0.02 -0.00 -0.01 -0.16 0.02 -0.00 67 6 0.01 0.01 -0.00 -0.03 0.10 -0.09 -0.12 0.04 -0.09 68 6 -0.00 0.01 0.00 -0.01 0.18 -0.02 0.02 0.12 -0.03 69 8 -0.00 -0.00 0.01 0.06 -0.06 0.03 0.10 -0.04 -0.00 70 8 -0.01 -0.00 -0.01 0.01 -0.06 0.07 0.08 -0.03 0.14 71 7 0.01 -0.01 -0.00 -0.00 0.06 0.01 -0.00 -0.03 -0.01 72 6 -0.03 -0.01 -0.01 0.02 -0.01 0.03 -0.01 -0.01 -0.02 73 6 -0.02 0.00 0.01 -0.00 -0.01 0.01 -0.02 0.01 -0.00 74 6 0.04 0.02 0.00 -0.03 0.02 -0.04 0.01 0.01 0.02 75 6 0.03 0.00 -0.00 -0.06 0.06 -0.04 0.04 -0.01 0.01 76 6 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 77 6 0.01 0.02 -0.02 0.05 0.06 -0.03 -0.03 0.01 0.02 78 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 79 7 0.02 0.00 0.00 0.00 -0.02 0.05 -0.01 0.02 -0.04 80 6 0.04 0.01 0.00 0.04 -0.03 0.01 -0.05 0.03 -0.01 81 6 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.02 82 6 -0.06 -0.01 -0.01 -0.05 0.02 -0.01 0.05 -0.02 0.01 83 6 -0.06 -0.02 -0.01 -0.05 0.02 0.04 0.05 -0.02 -0.03 84 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 85 6 0.02 0.00 0.00 0.03 0.02 -0.01 -0.02 -0.01 0.00 86 6 0.04 -0.01 -0.01 0.03 -0.01 -0.01 -0.03 0.01 0.01 87 7 -0.01 -0.00 0.01 0.00 -0.06 -0.04 0.02 0.06 0.05 88 6 0.02 -0.00 0.01 -0.03 0.01 -0.08 0.04 -0.01 0.08 89 6 -0.02 -0.02 0.00 -0.04 0.06 -0.03 0.04 -0.08 0.00 90 6 0.00 -0.01 -0.01 0.02 0.02 0.07 -0.02 -0.05 -0.07 91 6 -0.00 -0.00 -0.01 0.06 -0.03 0.06 -0.10 0.01 -0.04 92 6 -0.00 0.00 0.00 0.01 -0.01 -0.03 -0.00 0.00 -0.02 93 6 0.01 0.01 0.00 -0.02 -0.03 -0.00 0.06 0.03 0.02 94 6 0.01 0.02 -0.02 -0.04 -0.02 -0.00 0.05 0.05 -0.04 95 6 -0.02 0.01 -0.02 -0.00 0.03 -0.03 -0.05 0.00 -0.02 96 8 0.00 -0.02 0.00 0.01 0.01 0.03 -0.00 -0.05 -0.02 97 8 -0.00 -0.00 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.05 98 1 0.01 0.01 -0.04 0.03 -0.05 0.02 -0.03 0.05 -0.09 99 1 0.00 0.02 0.01 0.02 -0.05 0.05 -0.02 0.05 -0.11 100 1 0.00 0.02 0.03 0.05 -0.06 -0.15 -0.05 0.07 0.12 101 1 -0.02 0.04 0.01 -0.00 0.01 0.02 0.00 -0.01 -0.03 102 1 -0.01 -0.01 0.00 -0.00 0.01 0.02 0.00 -0.01 -0.02 103 1 -0.02 0.00 0.01 0.01 -0.05 0.03 -0.00 0.05 -0.03 104 1 -0.00 -0.00 0.04 -0.00 0.01 -0.01 0.00 -0.01 0.04 105 1 0.01 0.00 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 106 1 0.01 -0.00 0.03 -0.01 0.01 0.03 0.01 -0.01 -0.01 107 1 0.00 0.00 0.00 -0.02 0.05 -0.22 0.02 -0.02 -0.01 108 1 0.00 0.01 0.01 -0.01 0.20 0.16 0.01 -0.02 -0.03 109 1 0.00 0.01 0.02 -0.01 0.10 -0.05 0.01 -0.01 0.01 110 1 0.07 -0.01 -0.03 0.08 -0.08 -0.04 0.06 0.04 -0.04 111 1 -0.00 0.02 0.06 -0.07 -0.07 0.09 0.06 0.12 0.05 112 1 0.05 -0.02 -0.03 0.02 -0.02 -0.02 -0.03 0.02 0.03 113 1 0.04 -0.01 -0.03 0.06 -0.03 -0.03 -0.05 0.02 0.03 114 1 0.01 -0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.02 115 1 -0.04 0.00 -0.02 0.02 -0.04 0.04 0.02 0.00 0.00 116 1 -0.00 0.01 0.02 0.08 -0.05 0.08 -0.03 0.00 -0.04 117 1 -0.03 0.00 -0.01 -0.06 -0.04 -0.03 -0.00 0.00 -0.02 118 1 -0.00 0.00 -0.01 -0.05 -0.05 -0.50 -0.03 -0.08 -0.50 119 1 0.02 0.01 0.00 0.06 -0.20 0.13 -0.14 -0.31 0.10 120 1 0.04 0.02 0.04 -0.10 -0.05 -0.14 0.17 0.07 0.21 121 1 -0.04 0.02 0.01 0.13 -0.12 -0.03 -0.18 0.12 0.05 122 1 0.03 -0.00 0.00 -0.14 0.12 -0.12 -0.22 -0.02 -0.01 123 1 0.01 0.00 0.01 0.01 -0.18 -0.09 -0.19 -0.07 -0.02 124 1 0.04 0.01 0.01 0.11 -0.05 0.02 -0.14 0.02 -0.00 125 1 -0.07 -0.03 -0.02 -0.03 0.03 0.08 0.03 0.01 -0.05 126 1 0.02 -0.00 -0.01 -0.03 0.05 -0.07 0.11 -0.03 0.04 127 1 0.02 0.01 -0.00 -0.02 -0.01 -0.05 -0.00 0.02 0.06 128 1 0.05 0.01 0.00 0.03 0.00 -0.03 -0.03 0.00 0.02 129 1 -0.01 0.02 -0.03 0.04 0.03 -0.01 -0.03 0.03 0.01 130 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 131 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 132 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 133 1 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 134 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.00 135 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 136 7 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 137 1 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.02 0.00 0.06 138 1 -0.00 0.00 0.00 0.04 0.04 -0.06 0.09 0.03 -0.10 139 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 140 8 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 141 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 142 1 -0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 143 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 144 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 145 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 146 1 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.01 147 1 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 148 6 0.03 0.13 0.06 0.00 -0.01 -0.00 -0.00 0.00 0.00 149 8 0.07 -0.10 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 150 6 -0.09 0.06 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 151 1 -0.06 -0.15 -0.03 0.00 0.01 0.00 0.00 -0.00 0.00 152 1 -0.10 -0.12 -0.08 0.00 0.00 0.01 -0.00 -0.00 -0.00 153 1 -0.29 0.21 -0.28 0.01 -0.01 0.01 -0.00 0.00 -0.00 154 7 0.01 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 155 1 0.04 0.11 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 156 1 0.20 -0.08 -0.09 -0.02 0.01 0.00 0.01 -0.01 -0.00 139 140 141 A A A Frequencies -- 573.1481 583.9178 591.3628 Red. masses -- 1.7377 2.0846 2.4316 Frc consts -- 0.3363 0.4188 0.5010 IR Inten -- 37.9900 90.1250 48.9506 Atom AN X Y Z X Y Z X Y Z 1 7 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-0.07 -0.33 -0.09 -0.01 -0.07 -0.02 0.01 -0.12 -0.05 156 1 -0.51 0.25 0.56 -0.13 0.07 0.11 -0.36 0.19 0.14 148 149 150 A A A Frequencies -- 623.3334 626.8833 628.3883 Red. masses -- 3.7628 3.1558 4.2338 Frc consts -- 0.8614 0.7307 0.9850 IR Inten -- 10.9741 36.5124 0.9184 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.01 -0.09 -0.10 -0.06 0.10 -0.05 -0.09 2 1 0.01 0.02 0.01 -0.01 -0.06 -0.03 0.04 -0.15 -0.09 3 6 -0.01 -0.00 -0.00 0.04 0.05 0.02 0.10 -0.07 0.05 4 1 -0.02 0.01 -0.01 0.06 0.01 0.06 0.24 -0.08 0.16 5 6 -0.00 -0.00 -0.00 0.01 0.06 0.00 -0.02 -0.09 0.02 6 1 -0.02 0.00 -0.01 0.17 -0.04 0.14 -0.14 -0.01 -0.09 7 1 0.01 0.01 0.01 -0.03 -0.08 -0.19 -0.08 -0.04 0.18 8 6 0.01 -0.01 -0.01 -0.09 0.14 0.06 0.01 -0.10 -0.03 9 1 0.02 -0.01 -0.01 -0.19 0.11 0.10 0.08 -0.08 -0.06 10 1 0.01 -0.00 -0.01 0.01 0.01 0.10 -0.05 -0.03 -0.06 11 16 -0.00 0.00 0.01 -0.00 -0.05 -0.06 0.01 0.03 0.04 12 6 -0.00 0.01 -0.00 0.03 -0.05 0.04 -0.02 0.03 -0.02 13 1 -0.00 0.00 -0.01 0.03 -0.03 0.04 -0.01 0.01 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0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.06 0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 34 1 0.04 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 35 16 -0.05 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 36 6 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 37 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 7 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 39 1 0.03 0.06 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 40 6 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 6 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 46 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 48 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 7 -0.00 -0.00 -0.00 -0.00 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-0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 88 6 0.02 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 89 6 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 90 6 0.00 -0.03 0.03 0.00 -0.00 0.00 0.01 0.00 -0.00 91 6 -0.02 -0.02 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.01 92 6 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 93 6 0.06 -0.07 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.01 94 6 0.03 -0.03 -0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.01 95 6 -0.03 0.02 -0.04 -0.00 0.01 0.00 0.00 -0.01 0.00 96 8 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 97 8 0.01 0.04 0.05 -0.00 -0.00 -0.00 0.00 0.01 0.00 98 1 0.02 -0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.01 99 1 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.02 100 1 0.02 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 0.02 101 1 0.04 -0.18 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 102 1 0.04 -0.15 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 103 1 0.04 -0.15 0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 104 1 -0.01 -0.01 0.06 -0.00 -0.00 0.01 -0.00 -0.00 0.00 105 1 -0.01 -0.00 0.06 0.00 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-0.02 -0.00 0.01 -0.01 -0.01 -0.01 124 1 -0.03 0.10 -0.03 -0.00 0.01 -0.00 0.01 0.01 -0.00 125 1 -0.05 -0.00 -0.09 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 126 1 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.00 -0.00 127 1 0.05 0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 128 1 0.05 0.14 0.05 0.01 0.02 0.01 0.00 0.01 0.00 129 1 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 130 6 -0.02 -0.02 -0.01 0.17 0.15 0.13 0.01 0.09 -0.09 131 8 0.01 0.01 -0.01 -0.07 -0.06 -0.03 0.03 -0.16 0.13 132 6 0.01 -0.01 0.00 0.02 0.01 0.01 -0.17 0.26 -0.08 133 1 0.03 -0.00 0.02 -0.19 -0.09 -0.14 -0.28 0.40 -0.09 134 1 0.04 -0.04 0.03 -0.32 0.27 -0.21 -0.15 0.20 -0.03 135 1 -0.00 0.04 -0.00 0.08 -0.46 0.06 -0.17 0.22 -0.02 136 7 0.01 -0.01 -0.00 -0.05 0.02 0.02 -0.03 0.09 -0.00 137 1 0.01 -0.00 0.02 -0.09 -0.05 -0.14 -0.10 -0.11 -0.02 138 1 0.03 -0.02 -0.02 -0.19 0.22 0.06 -0.23 0.07 0.19 139 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 140 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 141 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 142 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 143 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 144 1 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 145 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 146 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 147 1 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 148 6 -0.07 0.03 0.13 -0.00 0.00 0.01 -0.00 0.00 0.01 149 8 0.01 0.01 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 150 6 0.02 -0.04 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 151 1 0.19 -0.27 0.11 0.01 -0.02 0.01 0.01 -0.01 0.00 152 1 -0.01 0.06 -0.15 -0.00 0.00 -0.01 0.00 0.00 -0.01 153 1 0.07 -0.03 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.00 154 7 0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 1 0.02 -0.08 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 156 1 -0.12 0.06 0.09 -0.01 0.00 0.01 -0.00 0.00 0.00 151 152 153 A A A Frequencies -- 634.9248 639.1566 639.9786 Red. masses -- 2.5668 3.9680 4.5387 Frc consts -- 0.6096 0.9551 1.0952 IR Inten -- 5.6791 6.4105 20.6827 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.01 0.01 2 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.00 -0.01 5 6 0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 6 1 0.00 0.00 -0.00 0.05 0.01 0.03 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 8 6 -0.00 0.00 0.00 -0.02 0.04 0.02 0.00 -0.01 -0.00 9 1 0.00 0.00 0.00 -0.01 0.04 0.02 0.01 -0.01 -0.01 10 1 -0.00 0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.01 11 16 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 17 8 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 18 7 -0.09 0.03 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.50 0.06 0.04 0.02 -0.00 -0.00 0.02 -0.01 -0.00 20 6 0.06 -0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 0.07 -0.08 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.05 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.04 -0.12 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 24 1 -0.03 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 16 -0.03 -0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 26 6 0.04 -0.00 0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 8 -0.07 -0.03 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 29 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 -0.00 -0.01 -0.08 30 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.03 0.04 0.01 31 1 -0.00 0.01 -0.00 -0.02 0.02 0.00 -0.06 0.07 0.01 32 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 33 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.02 0.01 -0.01 34 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 35 16 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.03 -0.05 -0.01 36 6 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 37 8 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 38 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 39 1 -0.02 -0.03 -0.00 0.01 0.00 -0.00 0.03 0.00 -0.00 40 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.01 42 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 43 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 45 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.02 46 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 47 1 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.05 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 49 1 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.00 -0.01 -0.02 50 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 51 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 52 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 53 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 54 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 55 26 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 56 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.02 -0.02 -0.04 -0.03 57 6 0.00 -0.00 -0.00 0.02 -0.03 0.02 0.03 -0.05 0.00 58 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.02 0.05 -0.03 59 6 0.00 0.00 -0.00 0.04 -0.03 -0.04 0.05 -0.04 0.02 60 7 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.02 0.01 61 6 0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 0.00 62 6 0.00 0.00 -0.00 0.02 0.02 0.04 0.01 0.03 0.03 63 6 -0.00 0.00 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 64 6 -0.00 -0.00 0.00 -0.02 -0.05 -0.00 -0.01 -0.05 0.01 65 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 66 6 -0.00 0.00 -0.00 -0.02 0.06 0.03 -0.03 0.08 0.03 67 6 -0.00 -0.00 0.00 0.02 0.02 0.08 0.02 0.02 0.09 68 6 0.00 -0.00 0.00 0.02 0.01 -0.00 0.03 0.01 0.00 69 8 0.00 0.00 -0.00 -0.05 -0.01 -0.03 -0.05 -0.01 -0.03 70 8 0.00 0.00 0.00 0.02 -0.01 -0.04 0.03 -0.01 -0.05 71 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 72 6 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.04 -0.02 73 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 74 6 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.02 0.00 75 6 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 76 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 77 6 0.01 0.01 -0.00 -0.02 0.03 0.02 -0.03 0.04 0.02 78 6 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 79 7 -0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.05 -0.02 80 6 0.00 0.00 -0.00 0.02 0.00 0.01 0.02 0.07 -0.01 81 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.02 0.03 82 6 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 -0.01 0.02 83 6 -0.00 0.00 0.00 -0.04 -0.01 0.01 -0.07 -0.05 -0.00 84 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 85 6 0.00 0.00 0.01 0.04 0.08 0.00 0.10 0.20 0.00 86 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.02 0.00 87 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.02 -0.00 0.02 88 6 -0.00 -0.00 0.00 -0.02 -0.04 -0.03 0.01 -0.07 0.06 89 6 -0.00 -0.00 0.00 0.00 0.00 0.05 0.01 -0.09 0.03 90 6 0.00 0.00 -0.00 0.02 0.05 -0.06 0.04 0.01 -0.09 91 6 0.00 -0.00 -0.00 0.07 0.03 -0.06 0.04 0.02 -0.06 92 6 -0.00 0.00 0.00 -0.02 0.01 0.15 -0.01 0.00 0.04 93 6 -0.00 0.00 -0.00 -0.03 0.03 -0.10 -0.08 0.09 -0.01 94 6 0.00 -0.00 -0.00 0.15 -0.12 -0.14 -0.12 0.11 0.16 95 6 0.00 -0.00 0.00 0.04 -0.13 0.08 0.03 0.03 0.04 96 8 -0.00 0.00 0.00 -0.13 0.00 0.02 0.11 0.02 -0.06 97 8 -0.00 0.00 0.00 -0.02 0.15 0.08 -0.01 -0.13 -0.11 98 1 -0.00 0.00 0.00 -0.01 0.01 0.15 -0.01 0.06 -0.08 99 1 -0.00 0.00 0.00 -0.01 0.02 0.15 -0.01 0.07 -0.02 100 1 -0.00 0.00 0.01 -0.02 0.02 0.17 -0.03 0.08 0.20 101 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 -0.12 -0.03 102 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.06 -0.02 103 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 104 1 -0.00 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 0.01 105 1 -0.00 0.00 0.01 0.01 0.00 -0.03 0.00 -0.00 0.01 106 1 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 107 1 -0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.01 -0.07 108 1 0.00 -0.00 0.00 -0.00 0.05 0.04 0.00 0.04 0.03 109 1 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 0.03 -0.01 110 1 -0.00 0.00 -0.00 0.01 0.08 -0.02 -0.05 0.16 0.20 111 1 0.00 -0.00 -0.01 0.16 -0.18 -0.33 -0.14 0.05 0.16 112 1 -0.00 -0.00 -0.00 -0.07 -0.01 0.01 -0.21 -0.01 0.03 113 1 0.01 -0.00 -0.01 0.09 -0.07 -0.02 0.22 -0.17 -0.05 114 1 -0.01 0.00 -0.00 -0.03 -0.03 0.00 -0.08 -0.08 0.01 115 1 0.01 -0.00 0.00 0.04 -0.01 0.02 0.05 -0.02 0.03 116 1 0.01 -0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.02 -0.03 117 1 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.03 -0.01 -0.05 118 1 0.00 0.00 0.00 0.11 -0.01 -0.04 0.15 0.00 -0.03 119 1 -0.00 -0.00 -0.00 -0.03 -0.11 0.13 -0.03 -0.12 0.13 120 1 0.00 0.00 0.00 0.17 0.18 0.21 -0.14 -0.09 -0.05 121 1 -0.01 0.00 -0.00 -0.40 0.04 -0.03 0.03 0.23 -0.05 122 1 0.00 -0.00 0.00 -0.22 0.11 -0.08 -0.22 0.12 -0.07 123 1 -0.00 0.00 0.00 0.13 -0.01 -0.11 0.12 0.02 -0.11 124 1 0.00 0.00 0.00 0.11 -0.04 -0.03 0.05 0.02 0.01 125 1 0.00 0.00 -0.01 -0.04 -0.01 0.02 -0.08 0.03 -0.07 126 1 -0.00 -0.00 -0.00 0.04 -0.01 0.02 0.06 -0.07 0.01 127 1 -0.00 -0.00 -0.00 -0.08 -0.06 -0.01 -0.03 -0.05 -0.02 128 1 0.00 0.00 0.01 0.02 0.06 -0.01 0.04 0.19 0.01 129 1 0.01 0.01 -0.00 -0.02 0.02 0.02 -0.02 0.04 0.02 130 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 131 8 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 132 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 133 1 0.00 -0.00 0.00 0.03 -0.01 0.01 0.02 -0.01 0.01 134 1 0.00 -0.00 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 135 1 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.00 0.02 -0.00 136 7 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 137 1 0.00 0.00 0.00 0.02 0.04 0.01 0.00 0.01 -0.01 138 1 0.00 -0.00 0.00 0.06 -0.03 -0.03 0.00 -0.02 0.01 139 6 0.26 0.05 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 140 8 -0.11 -0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 141 6 0.03 0.04 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 142 1 -0.18 0.27 -0.26 0.01 -0.01 0.01 0.00 -0.00 0.00 143 1 -0.19 0.10 -0.17 0.01 -0.00 0.00 0.00 0.00 0.00 144 1 -0.14 -0.38 0.25 0.00 0.01 -0.01 0.00 0.01 -0.00 145 7 0.03 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 146 1 0.16 0.13 -0.13 -0.00 -0.00 0.00 -0.00 0.00 0.01 147 1 -0.19 0.10 -0.05 0.01 -0.00 0.00 0.01 -0.00 0.00 148 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.03 149 8 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 150 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.04 0.04 151 1 0.01 -0.02 0.01 0.02 -0.03 0.02 0.06 -0.08 0.05 152 1 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.01 153 1 0.01 -0.01 -0.00 0.02 -0.02 0.00 0.04 -0.05 0.01 154 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 155 1 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 156 1 -0.01 0.01 0.01 0.02 -0.01 0.01 0.05 -0.03 0.02 154 155 156 A A A Frequencies -- 642.9395 648.2960 665.8144 Red. masses -- 4.1712 4.2369 3.1406 Frc consts -- 1.0159 1.0492 0.8203 IR Inten -- 1.4397 7.8415 13.2401 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 0.09 -0.13 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.08 -0.11 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.09 -0.17 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.04 0.04 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.29 0.09 0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.05 -0.10 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.10 0.24 0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.06 0.25 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.09 0.14 0.11 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 16 -0.01 -0.07 -0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.06 -0.09 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.04 -0.04 0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.10 -0.13 0.14 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.02 -0.01 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.09 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 8 -0.10 0.06 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 18 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 19 1 -0.00 0.00 0.00 -0.02 0.00 0.00 0.21 -0.00 -0.07 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 21 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.10 22 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.09 -0.02 0.04 23 1 0.00 -0.00 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0.04 -0.08 0.05 151 1 -0.00 0.00 -0.00 -0.11 0.15 -0.13 -0.01 0.01 0.03 152 1 -0.00 0.00 -0.00 -0.09 0.13 -0.11 0.06 -0.08 0.11 153 1 -0.00 0.00 -0.00 -0.14 0.20 -0.16 0.06 -0.10 0.12 154 7 0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.02 0.01 0.02 155 1 0.00 0.00 0.00 -0.00 0.04 -0.00 0.06 -0.03 0.02 156 1 -0.00 0.00 -0.00 -0.22 0.13 -0.04 -0.02 0.02 0.03 157 158 159 A A A Frequencies -- 667.2424 668.2092 674.5834 Red. masses -- 3.1883 3.7609 3.8077 Frc consts -- 0.8363 0.9894 1.0209 IR Inten -- 2.5098 5.1213 6.4852 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 2 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.02 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 4 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 7 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 -0.00 -0.00 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87 7 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.05 88 6 0.02 -0.01 -0.00 0.01 0.01 0.01 0.07 -0.00 -0.06 89 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 90 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 91 6 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.05 0.05 -0.02 92 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.08 93 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.05 0.05 94 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.02 95 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.03 96 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 97 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 98 1 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.05 99 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.11 100 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 0.07 101 1 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.09 0.02 102 1 -0.00 0.04 -0.01 0.00 -0.00 0.01 -0.02 0.13 0.01 103 1 0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.04 0.02 104 1 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 0.03 -0.18 105 1 0.01 -0.01 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-0.02 0.00 0.01 0.01 -0.01 0.08 -0.14 -0.04 124 1 0.01 0.00 -0.02 -0.05 -0.01 0.01 -0.03 -0.02 -0.16 125 1 -0.02 -0.02 0.03 -0.01 0.01 -0.02 0.05 -0.18 -0.01 126 1 0.00 0.01 0.01 0.04 0.01 -0.00 -0.09 0.05 0.19 127 1 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.00 0.18 -0.10 128 1 0.03 0.03 -0.01 -0.01 -0.03 0.01 0.02 0.05 0.11 129 1 0.01 0.00 -0.04 -0.01 -0.01 0.03 0.00 0.16 -0.02 130 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 131 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 132 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 133 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 134 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 135 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 136 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 137 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 138 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 139 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 140 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 141 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.02 142 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.02 143 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 144 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.02 145 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 146 1 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.01 -0.09 -0.01 147 1 -0.00 0.01 0.01 0.01 0.00 0.00 0.04 -0.01 0.01 148 6 0.02 -0.05 -0.06 0.00 -0.01 -0.00 -0.00 0.01 0.02 149 8 -0.01 0.04 0.02 -0.00 0.01 -0.01 0.01 -0.01 -0.00 150 6 0.03 -0.05 0.02 0.01 -0.03 0.02 -0.01 0.02 -0.01 151 1 -0.06 0.09 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.00 152 1 0.05 -0.07 0.12 0.02 -0.02 0.02 -0.02 0.02 -0.04 153 1 0.04 -0.08 0.12 0.02 -0.03 0.03 -0.02 0.03 -0.04 154 7 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.00 0.00 0.01 155 1 0.27 -0.32 -0.03 -0.11 0.15 0.03 -0.04 0.04 0.01 156 1 -0.20 0.11 0.16 0.02 -0.00 -0.06 0.07 -0.03 -0.00 163 164 165 A A A Frequencies -- 690.8317 700.3414 703.8072 Red. masses -- 3.7811 3.9302 3.8414 Frc consts -- 1.0632 1.1357 1.1211 IR Inten -- 4.3436 68.4057 34.4697 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 7 0.11 -0.06 0.14 -0.00 0.00 -0.00 -0.01 0.01 -0.01 19 1 -0.28 -0.11 0.22 -0.01 -0.00 0.00 0.03 0.01 -0.02 20 6 -0.11 -0.07 0.13 0.01 0.00 0.00 0.01 0.01 -0.01 21 1 -0.15 -0.11 0.06 0.01 -0.00 0.00 0.02 0.01 -0.01 22 6 0.09 -0.16 0.08 -0.00 0.01 -0.01 -0.01 0.01 -0.00 23 1 0.10 0.12 0.05 0.01 -0.01 0.02 -0.01 -0.01 -0.01 24 1 0.22 -0.27 -0.05 -0.03 0.02 -0.00 -0.01 0.01 0.01 25 16 -0.04 0.01 -0.06 0.01 0.00 -0.00 -0.00 -0.00 0.01 26 6 -0.06 0.18 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 27 8 0.03 0.02 -0.11 -0.01 -0.00 0.00 -0.00 -0.01 0.01 28 7 0.00 -0.00 -0.00 0.07 -0.05 -0.04 0.06 -0.04 -0.03 29 1 0.00 0.00 -0.00 0.08 -0.05 -0.08 0.07 -0.05 -0.08 30 6 -0.01 0.00 0.01 -0.05 0.03 0.16 -0.04 0.01 0.12 31 1 -0.02 0.00 0.02 -0.18 0.06 0.18 -0.18 0.03 0.15 32 6 -0.01 -0.01 0.00 -0.02 -0.10 0.02 -0.02 -0.10 0.02 33 1 -0.00 0.00 -0.00 0.03 0.05 -0.06 0.00 0.01 -0.04 34 1 -0.01 -0.02 -0.00 -0.07 -0.20 -0.05 -0.07 -0.18 -0.04 35 16 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.03 0.01 36 6 0.00 0.01 0.01 -0.00 0.16 0.03 0.02 0.17 0.02 37 8 0.00 -0.00 -0.00 -0.04 -0.02 -0.05 -0.04 -0.03 -0.04 38 7 -0.00 -0.01 -0.00 -0.04 -0.05 -0.01 -0.04 -0.06 -0.01 39 1 0.04 0.05 -0.00 0.21 0.23 -0.04 0.22 0.27 -0.03 40 6 0.01 -0.00 0.00 0.06 -0.04 -0.02 0.05 -0.03 -0.01 41 1 0.01 0.00 0.00 0.05 -0.07 -0.04 0.03 -0.06 -0.03 42 6 0.00 -0.01 -0.00 0.01 -0.04 -0.06 0.01 -0.03 -0.05 43 1 -0.02 -0.01 0.01 -0.06 -0.04 -0.03 -0.05 -0.03 -0.02 44 1 -0.00 -0.00 -0.02 -0.04 -0.07 -0.15 -0.03 -0.06 -0.13 45 6 -0.00 -0.00 -0.01 -0.02 0.01 0.08 -0.02 0.01 0.07 46 7 -0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.02 47 1 0.00 0.01 0.01 0.03 0.01 -0.09 0.02 0.01 -0.07 48 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 49 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 50 7 0.00 -0.00 0.00 -0.00 0.01 0.04 -0.00 0.01 0.03 51 6 -0.00 0.00 -0.00 0.01 -0.00 -0.05 0.01 -0.00 -0.04 52 1 -0.00 0.00 0.01 0.03 -0.01 -0.14 0.03 -0.01 -0.11 53 6 0.01 0.00 -0.00 0.06 0.00 -0.00 0.05 0.00 -0.00 54 8 -0.00 0.01 -0.00 -0.02 0.01 -0.03 -0.02 0.00 -0.02 55 26 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 56 6 0.00 -0.02 0.00 -0.01 0.00 0.06 0.01 -0.03 -0.05 57 6 0.00 -0.00 -0.02 -0.00 0.03 -0.03 0.01 -0.03 0.00 58 6 -0.01 0.02 -0.00 -0.00 -0.01 -0.01 -0.01 0.03 0.02 59 6 -0.00 0.01 0.02 0.02 -0.03 -0.00 -0.02 0.04 0.02 60 7 -0.00 -0.01 -0.01 0.00 0.03 0.03 -0.00 -0.06 -0.05 61 6 0.01 -0.01 0.00 -0.03 0.01 0.04 0.05 -0.04 -0.04 62 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 0.00 -0.02 63 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.02 64 6 -0.00 -0.00 -0.01 -0.01 0.04 0.01 0.01 -0.05 -0.03 65 6 -0.00 0.01 0.01 0.01 -0.02 -0.07 -0.01 0.03 0.10 66 6 -0.00 0.01 -0.00 0.02 -0.05 0.01 -0.03 0.08 -0.01 67 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 68 6 0.00 -0.01 0.00 0.00 0.03 -0.00 0.00 -0.04 0.01 69 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 70 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 71 7 0.00 0.00 -0.01 -0.02 0.05 -0.08 0.03 -0.04 0.08 72 6 -0.00 -0.00 -0.01 -0.01 0.04 -0.06 -0.01 -0.04 0.05 73 6 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.02 -0.01 74 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 75 6 -0.00 0.01 0.00 0.02 0.05 -0.05 -0.03 -0.03 0.05 76 6 -0.00 0.00 0.01 -0.02 0.01 0.11 0.02 -0.01 -0.10 77 6 -0.00 -0.01 0.01 -0.01 -0.13 0.00 0.01 0.11 -0.01 78 6 0.01 -0.00 0.01 0.03 -0.02 0.03 -0.03 0.02 -0.03 79 7 -0.01 0.01 0.01 0.03 -0.07 -0.04 -0.05 0.05 0.03 80 6 -0.00 0.01 -0.00 0.04 -0.05 -0.02 -0.01 0.04 0.03 81 6 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 82 6 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.02 0.00 -0.02 83 6 0.01 0.01 0.01 -0.01 -0.06 -0.03 0.03 0.06 0.03 84 6 0.00 -0.01 0.00 -0.03 0.10 -0.01 0.02 -0.09 0.01 85 6 -0.01 -0.01 -0.02 0.03 0.03 0.09 -0.04 -0.06 -0.10 86 6 0.01 -0.00 -0.00 -0.02 0.02 0.02 0.04 -0.02 -0.02 87 7 0.00 -0.00 0.01 -0.01 -0.02 0.03 0.01 0.02 -0.02 88 6 -0.01 0.00 0.01 -0.00 -0.03 0.02 0.00 0.04 -0.01 89 6 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.02 0.01 0.00 90 6 -0.00 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 -0.00 91 6 0.01 -0.01 0.00 0.04 0.01 0.04 -0.04 -0.01 -0.04 92 6 0.00 0.00 -0.01 0.01 -0.01 -0.06 -0.01 0.01 0.05 93 6 -0.00 0.00 -0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 94 6 0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 95 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 96 8 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 97 8 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 98 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.00 0.05 99 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.08 -0.00 0.00 0.08 100 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.00 0.00 0.03 101 1 0.00 -0.02 -0.00 -0.02 0.11 0.00 0.02 -0.10 0.00 102 1 0.00 -0.02 -0.00 -0.03 0.15 -0.00 0.03 -0.12 -0.00 103 1 0.00 -0.01 -0.00 -0.01 0.08 0.00 0.01 -0.07 -0.00 104 1 -0.00 -0.00 0.01 -0.03 -0.02 0.15 0.02 0.01 -0.15 105 1 -0.00 -0.00 0.01 -0.02 -0.01 0.13 0.02 0.01 -0.12 106 1 0.00 -0.00 0.00 -0.00 -0.02 0.06 0.01 0.01 -0.07 107 1 -0.00 0.01 0.01 0.01 -0.02 -0.05 -0.01 0.04 0.07 108 1 -0.00 0.01 0.02 0.01 -0.04 -0.09 -0.01 0.06 0.12 109 1 -0.00 0.01 0.01 0.01 -0.03 -0.06 -0.01 0.04 0.09 110 1 0.01 0.01 0.00 0.03 0.05 0.02 -0.03 -0.06 -0.03 111 1 0.00 -0.01 -0.00 0.01 -0.03 -0.02 -0.01 0.02 0.02 112 1 0.01 0.00 0.01 0.01 -0.01 -0.03 0.05 0.01 0.03 113 1 -0.02 0.01 0.01 0.03 -0.01 -0.04 -0.08 0.05 0.05 114 1 0.03 -0.00 -0.00 -0.14 0.04 -0.00 0.19 -0.03 -0.00 115 1 0.04 0.01 0.01 -0.03 0.05 -0.03 0.02 -0.04 0.02 116 1 -0.01 0.01 -0.03 -0.03 0.05 -0.02 0.03 -0.04 0.02 117 1 0.04 0.01 0.01 0.15 0.04 0.14 -0.13 -0.03 -0.12 118 1 0.02 0.01 0.00 -0.08 -0.03 -0.01 0.11 0.04 0.02 119 1 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 120 1 -0.00 0.01 -0.00 -0.01 0.08 -0.01 0.01 -0.08 0.01 121 1 -0.00 0.00 -0.00 -0.04 0.04 -0.02 0.04 -0.05 0.02 122 1 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.03 0.05 0.03 123 1 -0.01 0.02 0.01 0.04 -0.08 -0.01 -0.05 0.13 0.02 124 1 0.00 0.00 0.02 0.06 0.02 -0.01 -0.10 -0.02 0.02 125 1 -0.01 0.02 -0.00 -0.05 -0.01 0.05 0.03 0.03 -0.02 126 1 0.01 -0.00 -0.02 -0.02 -0.03 -0.02 0.05 0.04 -0.01 127 1 0.00 -0.02 0.01 -0.02 -0.00 0.05 0.02 -0.02 -0.02 128 1 -0.00 -0.01 -0.02 0.02 0.04 0.10 0.01 -0.05 -0.10 129 1 0.02 -0.01 0.01 0.01 -0.13 0.01 -0.01 0.11 -0.02 130 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 131 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 132 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 133 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 134 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 135 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 136 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 137 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 138 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 139 6 -0.00 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 8 0.00 -0.08 0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.00 141 6 -0.01 0.17 -0.12 0.00 -0.00 0.00 0.00 -0.01 0.01 142 1 0.01 0.19 -0.17 -0.00 -0.00 0.00 -0.00 -0.01 0.01 143 1 0.00 0.11 -0.10 -0.00 0.00 -0.00 -0.00 -0.01 0.01 144 1 0.00 0.20 -0.16 -0.00 -0.01 0.01 -0.00 -0.02 0.01 145 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 146 1 -0.10 -0.43 0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 147 1 0.28 -0.02 0.09 -0.02 0.02 0.00 -0.03 0.01 -0.00 148 6 0.00 0.00 -0.00 -0.01 0.04 0.04 -0.00 0.03 0.04 149 8 0.00 -0.00 0.00 0.03 -0.04 -0.00 0.02 -0.03 -0.00 150 6 -0.00 0.01 -0.00 -0.04 0.07 -0.04 -0.03 0.06 -0.03 151 1 -0.00 0.00 -0.00 0.02 -0.03 -0.01 0.01 -0.02 -0.02 152 1 -0.00 0.00 -0.00 -0.05 0.06 -0.10 -0.04 0.05 -0.08 153 1 -0.01 0.01 -0.01 -0.07 0.10 -0.12 -0.06 0.09 -0.10 154 7 -0.00 0.00 0.00 -0.02 0.03 0.03 -0.02 0.03 0.02 155 1 0.01 -0.01 0.00 0.09 -0.12 0.02 0.15 -0.18 0.01 156 1 0.03 -0.02 0.01 0.24 -0.11 0.10 0.21 -0.10 0.11 166 167 168 A A A Frequencies -- 712.3503 715.2473 718.9994 Red. masses -- 4.9802 5.2682 5.2377 Frc consts -- 1.4890 1.5879 1.5953 IR Inten -- 8.1636 29.2815 17.0101 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.04 -0.01 0.00 2 1 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.08 -0.00 3 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.02 4 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.04 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.03 6 1 -0.00 0.00 -0.00 0.03 -0.00 0.02 0.12 -0.03 0.12 7 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.06 -0.09 8 6 0.00 0.00 -0.00 -0.02 0.01 0.01 -0.07 0.03 0.04 9 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.05 -0.06 10 1 0.01 -0.00 0.00 -0.03 0.01 0.00 -0.10 0.05 0.02 11 16 -0.00 0.00 0.00 0.02 -0.03 0.02 0.09 -0.13 0.08 12 6 -0.00 0.00 -0.00 -0.04 0.05 -0.05 -0.16 0.23 -0.21 13 1 0.00 -0.00 -0.01 -0.03 0.03 -0.05 -0.14 0.13 -0.20 14 1 -0.00 -0.00 -0.00 -0.04 0.05 -0.05 -0.17 0.23 -0.22 15 1 -0.00 -0.00 -0.00 -0.03 0.04 -0.04 -0.11 0.14 -0.18 16 6 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.03 0.08 -0.09 17 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 18 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 25 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 27 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 7 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 31 1 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.02 0.01 -0.01 32 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 33 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 34 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 35 16 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 36 6 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.00 37 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 38 7 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 39 1 0.01 0.01 0.00 0.02 0.03 -0.00 -0.04 -0.05 -0.00 40 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 43 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 44 1 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 45 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 46 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 47 1 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 0.01 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 -0.00 0.00 0.02 0.01 0.00 -0.01 0.00 -0.00 0.00 50 7 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 51 6 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 52 1 -0.00 0.00 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.00 53 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 54 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 55 26 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.02 0.01 56 6 -0.01 0.00 -0.01 0.02 -0.03 -0.02 0.00 -0.03 0.02 57 6 0.02 0.01 0.02 -0.02 0.05 0.05 0.00 0.03 -0.03 58 6 -0.01 0.00 -0.04 -0.01 -0.01 -0.09 -0.01 -0.04 0.04 59 6 -0.01 -0.01 0.04 -0.01 0.03 0.06 -0.00 0.03 -0.03 60 7 -0.08 0.03 0.01 0.07 0.10 0.02 0.04 -0.09 -0.07 61 6 0.02 0.04 -0.00 -0.08 0.05 0.01 0.05 -0.07 -0.02 62 6 0.05 0.00 -0.01 -0.02 -0.00 0.02 -0.05 -0.01 -0.02 63 6 -0.09 0.00 -0.02 0.08 0.01 -0.00 0.06 0.01 0.02 64 6 0.12 0.05 0.03 -0.14 0.01 0.02 -0.07 -0.05 -0.08 65 6 -0.01 -0.01 -0.03 0.02 -0.03 -0.07 -0.00 0.04 0.11 66 6 0.01 -0.05 0.01 0.04 -0.09 0.01 -0.03 0.07 -0.01 67 6 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.02 0.02 -0.00 68 6 0.00 0.02 -0.00 -0.00 0.04 -0.01 0.01 -0.02 0.01 69 8 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 70 8 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 71 7 0.11 0.01 0.05 -0.07 -0.10 0.06 -0.01 0.01 0.03 72 6 -0.19 -0.07 0.01 0.16 0.07 0.08 0.01 0.01 0.03 73 6 0.09 0.00 0.01 -0.12 -0.02 -0.03 -0.02 -0.01 -0.01 74 6 0.01 -0.00 -0.01 0.08 0.02 0.02 0.02 0.01 0.01 75 6 -0.04 -0.04 -0.01 0.03 -0.08 0.02 -0.00 0.01 0.02 76 6 0.02 0.00 -0.02 -0.01 -0.01 -0.06 0.00 -0.01 -0.04 77 6 -0.02 0.05 0.02 0.00 0.06 -0.00 0.01 0.00 -0.01 78 6 -0.02 0.01 -0.01 -0.03 0.01 -0.03 -0.00 0.00 -0.01 79 7 -0.18 -0.01 -0.01 0.00 0.10 0.03 0.01 -0.09 -0.06 80 6 0.28 0.12 0.03 -0.07 0.05 -0.05 0.10 -0.05 0.02 81 6 -0.15 -0.04 -0.01 0.06 -0.00 -0.02 -0.06 -0.00 -0.01 82 6 0.08 0.01 0.01 -0.08 0.01 -0.00 0.05 0.00 0.00 83 6 0.05 0.01 0.03 0.01 0.06 0.05 -0.01 -0.04 -0.07 84 6 -0.02 -0.03 0.00 0.03 -0.10 0.01 -0.03 0.08 -0.01 85 6 -0.02 -0.01 -0.03 -0.01 -0.03 -0.01 0.03 0.03 0.08 86 6 -0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.03 0.02 0.02 87 7 0.10 -0.00 0.04 0.05 -0.08 0.10 0.02 0.03 0.03 88 6 -0.17 -0.07 0.01 -0.14 -0.06 0.07 -0.05 -0.00 0.02 89 6 0.10 0.04 -0.00 0.11 0.01 -0.00 0.02 0.02 -0.00 90 6 -0.07 -0.02 0.02 -0.12 -0.05 -0.01 -0.01 -0.00 0.01 91 6 0.03 -0.02 0.03 0.13 -0.05 0.05 -0.01 0.00 0.00 92 6 0.02 0.00 -0.06 0.03 -0.01 -0.10 0.01 -0.00 -0.03 93 6 -0.02 0.04 -0.01 -0.06 0.09 -0.04 0.01 -0.01 0.01 94 6 0.02 0.02 -0.01 0.04 0.05 -0.02 -0.00 -0.00 -0.00 95 6 -0.00 -0.01 0.00 0.01 -0.03 0.03 -0.00 0.01 -0.01 96 8 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.00 97 8 -0.01 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 98 1 -0.05 -0.01 0.07 -0.05 0.02 -0.03 -0.01 -0.01 0.00 99 1 -0.02 -0.03 -0.19 -0.02 -0.00 -0.28 -0.00 -0.01 -0.05 100 1 -0.04 -0.02 -0.06 -0.05 0.01 -0.02 -0.00 -0.01 -0.04 101 1 0.12 -0.21 0.02 -0.01 -0.03 0.01 0.01 0.06 0.02 102 1 0.03 0.19 -0.03 0.02 -0.17 0.02 -0.02 0.18 0.00 103 1 0.09 -0.01 -0.00 -0.00 -0.12 0.02 0.01 0.05 0.01 104 1 -0.02 -0.00 -0.16 0.04 0.03 0.05 0.01 0.00 -0.03 105 1 -0.06 0.02 0.10 0.09 0.00 -0.23 0.02 0.00 -0.06 106 1 -0.05 0.01 -0.03 0.06 0.02 0.02 0.02 -0.00 -0.02 107 1 0.05 -0.04 -0.04 -0.03 -0.01 -0.00 -0.03 0.05 0.10 108 1 0.05 -0.06 -0.12 -0.04 -0.03 -0.03 -0.04 0.08 0.17 109 1 0.03 0.02 0.09 -0.02 -0.07 -0.18 -0.03 0.02 0.03 110 1 0.02 0.04 0.00 0.06 0.13 0.04 -0.01 -0.02 -0.02 111 1 0.02 0.00 -0.02 0.03 -0.01 -0.03 0.00 0.01 0.00 112 1 -0.02 0.01 0.03 0.08 -0.02 -0.03 -0.02 -0.01 -0.02 113 1 -0.03 0.01 0.04 0.01 0.01 -0.02 0.03 -0.02 -0.03 114 1 0.07 -0.02 0.01 0.01 0.01 -0.02 -0.14 0.04 0.01 115 1 0.06 -0.03 0.04 -0.01 -0.00 -0.01 -0.02 0.00 -0.01 116 1 -0.01 -0.02 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 0.00 117 1 -0.05 -0.02 -0.08 -0.06 -0.00 -0.05 -0.01 0.00 0.00 118 1 -0.06 -0.03 -0.02 -0.14 -0.04 -0.00 0.11 0.04 0.00 119 1 -0.00 -0.01 0.02 0.02 0.03 -0.01 0.00 -0.00 0.00 120 1 -0.02 0.10 -0.04 -0.02 0.21 -0.04 -0.00 -0.01 -0.01 121 1 0.01 0.02 -0.01 -0.07 0.10 -0.04 0.03 -0.02 0.01 122 1 -0.03 -0.06 -0.01 -0.00 -0.04 -0.03 0.05 0.04 0.04 123 1 0.03 -0.07 -0.01 0.06 -0.13 -0.02 -0.07 0.15 0.04 124 1 0.33 0.11 0.07 0.20 0.11 0.08 0.09 0.15 -0.04 125 1 -0.43 -0.14 -0.15 0.25 0.04 -0.17 -0.11 -0.06 0.09 126 1 0.04 0.01 0.02 -0.11 0.06 0.04 0.09 0.13 -0.04 127 1 -0.06 -0.02 -0.06 -0.09 -0.09 -0.13 -0.01 -0.03 0.07 128 1 -0.03 -0.01 -0.02 0.01 -0.04 -0.03 -0.00 0.03 0.09 129 1 -0.01 0.05 0.03 -0.02 0.07 -0.02 0.00 0.00 -0.01 130 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 131 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 132 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 133 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.03 0.00 134 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 135 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 136 7 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.04 137 1 -0.00 -0.01 0.01 0.01 0.03 -0.02 0.03 0.15 -0.14 138 1 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.03 -0.01 139 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 140 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 141 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 142 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 143 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 144 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 145 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 146 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 147 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 148 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 149 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 150 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 151 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 152 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 153 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 154 7 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 155 1 -0.01 0.00 -0.00 0.04 -0.04 0.00 -0.05 0.05 -0.00 156 1 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.02 0.01 -0.02 169 170 171 A A A Frequencies -- 720.7869 724.6550 730.4854 Red. masses -- 5.1524 5.6454 4.3810 Frc consts -- 1.5771 1.7467 1.3774 IR Inten -- 24.0887 22.0231 19.5652 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 1 -0.01 -0.05 0.00 -0.01 0.00 -0.00 0.01 0.01 0.01 3 6 0.03 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 5 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 6 1 0.10 -0.03 0.09 -0.01 0.01 -0.01 0.00 0.00 -0.00 7 1 -0.01 -0.05 -0.07 0.01 0.01 0.02 0.00 0.00 0.00 8 6 -0.05 0.03 0.03 -0.00 -0.01 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-0.08 86 6 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.00 87 7 0.04 0.03 -0.01 -0.01 -0.01 0.01 -0.07 -0.04 0.01 88 6 -0.04 -0.01 -0.01 0.02 0.01 0.01 0.09 0.03 0.01 89 6 0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.07 0.05 -0.02 90 6 0.03 -0.00 -0.03 0.01 0.00 -0.01 -0.01 0.03 0.07 91 6 -0.06 -0.01 -0.02 0.00 -0.00 0.00 0.07 0.01 0.04 92 6 0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 93 6 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.03 94 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 95 6 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.02 96 8 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 97 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 98 1 -0.02 0.01 0.03 0.00 0.01 -0.03 0.05 -0.04 -0.06 99 1 -0.01 0.01 -0.01 0.00 0.01 0.01 0.03 -0.04 0.06 100 1 -0.02 0.02 0.08 0.00 0.01 0.02 0.07 -0.05 -0.22 101 1 -0.01 0.04 0.03 0.00 0.01 0.01 0.03 -0.09 -0.06 102 1 -0.01 0.03 0.02 -0.00 0.02 0.01 0.01 0.05 -0.06 103 1 0.02 -0.07 0.03 0.01 -0.02 0.01 -0.01 0.21 -0.08 104 1 0.04 0.02 0.16 0.00 -0.00 0.01 0.04 0.08 -0.07 105 1 0.09 -0.02 -0.18 0.00 -0.00 -0.01 0.03 0.06 -0.12 106 1 0.06 0.00 0.05 0.01 -0.00 -0.01 -0.04 0.09 0.23 107 1 0.05 -0.02 -0.11 0.00 -0.00 -0.02 0.03 0.00 0.14 108 1 0.06 0.01 -0.05 0.00 0.01 0.01 0.03 -0.09 -0.09 109 1 0.03 0.07 0.12 0.00 0.01 -0.00 0.02 0.00 0.17 110 1 -0.00 0.01 0.02 0.01 0.01 0.01 0.01 -0.03 -0.03 111 1 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.04 -0.03 112 1 0.05 -0.02 -0.04 0.00 -0.01 -0.01 -0.15 0.05 0.10 113 1 0.03 -0.01 -0.04 0.01 -0.00 -0.01 -0.03 -0.01 0.08 114 1 -0.09 0.03 -0.01 -0.04 0.01 -0.00 0.14 -0.08 0.04 115 1 -0.04 0.06 -0.06 -0.01 0.01 -0.01 0.16 -0.07 0.10 116 1 -0.10 0.07 -0.09 -0.01 0.01 -0.00 -0.01 -0.06 -0.07 117 1 0.10 0.05 0.07 0.01 0.01 0.01 -0.11 -0.05 -0.18 118 1 0.07 0.02 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.04 119 1 -0.05 -0.03 -0.02 -0.00 0.00 -0.01 -0.03 -0.07 0.07 120 1 0.02 -0.05 0.05 0.00 -0.00 0.01 -0.06 0.08 -0.11 121 1 -0.05 0.03 -0.01 -0.02 0.01 -0.01 0.13 -0.08 0.01 122 1 -0.04 0.06 -0.02 -0.00 0.01 -0.00 -0.04 -0.14 0.05 123 1 -0.01 -0.03 -0.02 0.00 -0.01 -0.00 -0.02 0.03 0.02 124 1 -0.06 0.00 -0.03 -0.06 -0.00 -0.01 0.05 -0.03 0.08 125 1 0.38 0.14 0.12 0.01 -0.00 0.00 -0.11 -0.01 -0.04 126 1 -0.50 -0.13 -0.07 -0.02 0.02 -0.00 -0.31 -0.14 -0.07 127 1 0.11 0.01 0.03 0.01 -0.01 0.00 0.00 0.02 -0.03 128 1 0.03 -0.01 0.03 -0.00 -0.01 0.01 -0.06 0.06 -0.01 129 1 -0.07 -0.05 0.01 -0.00 -0.01 -0.00 -0.01 0.07 0.10 130 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 131 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 132 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 133 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 134 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 135 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 136 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 137 1 -0.00 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.02 -0.02 138 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 139 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 140 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 141 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 142 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 143 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 144 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 145 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 146 1 -0.00 0.01 0.01 -0.01 0.04 0.02 -0.00 0.01 0.00 147 1 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 148 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 149 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 150 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 151 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 152 1 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 153 1 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 154 7 0.01 -0.01 0.00 -0.06 0.08 -0.03 -0.01 0.01 -0.00 155 1 -0.12 0.12 -0.00 0.66 -0.65 0.01 0.09 -0.09 0.00 156 1 -0.04 0.01 -0.04 0.17 -0.07 0.18 0.02 -0.01 0.02 175 176 177 A A A Frequencies -- 741.5922 742.6516 747.0168 Red. masses -- 4.2934 4.1155 4.3905 Frc consts -- 1.3912 1.3373 1.4435 IR Inten -- 6.5589 20.2402 6.0826 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 -0.00 0.00 0.00 2 1 0.05 0.07 0.01 0.06 0.08 0.01 -0.00 0.00 -0.00 3 6 -0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.00 0.00 -0.00 4 1 0.01 0.02 0.02 0.01 0.03 0.02 0.00 0.00 -0.00 5 6 0.03 0.06 -0.05 0.04 0.08 -0.07 0.00 -0.00 -0.00 6 1 0.07 0.03 -0.01 0.09 0.04 -0.02 -0.01 0.00 -0.01 7 1 0.04 0.04 -0.10 0.05 0.06 -0.11 0.00 0.00 0.01 8 6 0.05 0.10 0.02 0.06 0.11 0.03 0.00 -0.00 -0.00 9 1 -0.06 0.07 0.08 -0.06 0.08 0.09 0.01 -0.00 -0.00 10 1 0.16 0.01 0.09 0.17 0.02 0.10 -0.00 0.00 -0.00 11 16 0.02 -0.05 0.01 0.02 -0.06 0.01 -0.00 0.00 -0.00 12 6 -0.04 0.04 -0.05 -0.04 0.05 -0.05 0.00 -0.00 0.00 13 1 -0.03 0.02 -0.04 -0.03 0.03 -0.05 0.00 -0.00 0.00 14 1 -0.03 0.04 -0.05 -0.03 0.05 -0.05 0.00 -0.00 0.00 15 1 -0.02 0.02 -0.04 -0.02 0.02 -0.04 0.00 0.00 0.00 16 6 -0.08 -0.16 0.17 -0.10 -0.20 0.21 0.00 0.00 0.00 17 8 0.03 0.04 -0.03 0.04 0.04 -0.04 0.00 -0.00 -0.00 18 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 25 16 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 32 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 35 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 36 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 37 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 0.02 0.00 43 1 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.02 0.02 0.01 44 1 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.02 0.02 0.01 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 48 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 49 1 0.01 -0.00 -0.04 -0.01 0.00 0.03 -0.00 -0.00 0.03 50 7 -0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 51 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 52 1 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 53 6 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 54 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 55 26 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 56 6 0.02 -0.02 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.02 57 6 -0.04 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.01 -0.02 58 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.03 -0.00 59 6 0.00 0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.01 0.01 60 7 -0.05 -0.02 -0.01 0.05 0.02 0.01 -0.01 -0.00 -0.01 61 6 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.00 0.00 62 6 0.05 0.01 0.03 -0.05 -0.01 -0.03 -0.01 -0.00 -0.02 63 6 -0.06 -0.04 0.00 0.06 0.04 -0.00 0.00 0.03 -0.01 64 6 0.12 0.01 -0.00 -0.12 -0.01 0.00 0.01 0.01 -0.02 65 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.02 66 6 -0.00 0.03 0.01 0.01 -0.03 -0.00 0.00 -0.02 -0.00 67 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.00 -0.00 0.01 68 6 -0.01 -0.04 -0.01 0.00 0.03 -0.00 0.01 0.02 0.00 69 8 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 70 8 -0.01 0.02 0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.01 71 7 -0.16 -0.06 -0.01 0.11 0.04 0.00 -0.07 -0.02 0.01 72 6 0.10 0.05 0.02 -0.07 -0.04 -0.01 0.04 0.00 0.03 73 6 0.02 0.04 -0.00 -0.01 -0.03 0.00 0.02 -0.03 0.01 74 6 -0.16 -0.04 -0.00 0.11 0.03 -0.01 -0.06 -0.02 -0.04 75 6 0.21 0.05 0.06 -0.15 -0.03 -0.05 0.11 0.03 -0.00 76 6 0.01 0.01 -0.03 -0.00 -0.01 0.03 0.00 -0.00 -0.00 77 6 0.05 -0.01 -0.04 -0.04 0.01 0.03 0.00 0.04 -0.00 78 6 0.02 -0.00 0.01 -0.02 0.00 -0.01 0.00 0.01 0.00 79 7 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.17 -0.08 -0.05 80 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.07 0.01 0.01 81 6 0.00 -0.00 -0.02 -0.00 0.00 0.03 0.06 0.02 0.04 82 6 0.02 0.04 -0.00 -0.01 -0.04 0.00 -0.25 -0.10 -0.02 83 6 -0.05 0.02 -0.01 0.04 -0.03 0.01 0.31 0.05 0.00 84 6 0.01 -0.03 0.00 -0.01 0.02 -0.00 -0.00 0.05 0.01 85 6 -0.01 -0.03 0.02 0.01 0.03 -0.02 0.05 0.10 0.02 86 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.00 -0.00 87 7 0.04 0.02 -0.00 -0.03 -0.01 -0.00 -0.01 -0.02 0.03 88 6 -0.06 -0.01 -0.00 0.05 0.01 -0.00 0.03 -0.00 0.02 89 6 0.03 -0.01 0.01 -0.02 0.02 -0.01 -0.02 0.02 -0.01 90 6 0.00 -0.01 -0.03 -0.00 0.01 0.03 0.05 0.04 0.02 91 6 -0.03 -0.01 -0.02 0.02 0.01 0.01 -0.05 -0.03 0.03 92 6 0.00 -0.00 0.03 -0.00 0.00 -0.02 0.00 -0.00 -0.05 93 6 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.03 0.03 -0.02 94 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 95 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.03 0.01 96 8 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 97 8 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 98 1 -0.02 0.02 0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.04 99 1 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 -0.01 -0.02 100 1 -0.02 0.02 0.08 0.02 -0.02 -0.07 0.01 -0.02 -0.09 101 1 -0.00 0.01 0.02 0.00 -0.02 -0.02 -0.04 0.05 -0.04 102 1 -0.00 -0.01 0.02 0.00 0.00 -0.02 -0.01 -0.07 -0.02 103 1 0.00 -0.08 0.03 -0.01 0.08 -0.03 -0.06 0.12 -0.04 104 1 -0.01 -0.03 0.02 0.01 0.02 -0.02 0.01 0.02 -0.07 105 1 -0.01 -0.02 0.02 0.00 0.02 -0.00 -0.01 0.03 -0.00 106 1 0.02 -0.03 -0.10 -0.02 0.03 0.09 -0.02 0.03 0.05 107 1 0.03 -0.01 -0.09 -0.03 0.01 0.09 -0.00 0.01 0.06 108 1 0.03 0.02 -0.01 -0.03 -0.02 0.01 -0.00 -0.02 -0.01 109 1 0.02 0.05 0.06 -0.02 -0.05 -0.06 -0.00 -0.01 0.02 110 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.05 0.03 0.02 111 1 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.03 -0.08 -0.01 112 1 0.05 -0.00 -0.02 -0.05 0.01 0.02 -0.06 -0.03 -0.02 113 1 -0.04 0.03 0.00 0.03 -0.03 0.01 0.18 -0.10 -0.08 114 1 -0.01 0.03 -0.01 0.03 -0.03 0.01 -0.09 -0.04 -0.01 115 1 -0.05 -0.01 -0.01 0.05 -0.00 0.02 0.04 -0.03 0.04 116 1 0.07 -0.02 0.09 -0.05 0.01 -0.07 0.04 -0.04 0.02 117 1 -0.02 -0.01 0.03 0.01 0.00 -0.04 -0.06 -0.03 -0.07 118 1 0.06 0.02 0.00 -0.03 -0.02 0.01 -0.03 -0.01 -0.00 119 1 -0.03 -0.02 -0.01 0.03 0.01 0.03 0.02 0.00 0.02 120 1 0.03 -0.03 0.04 -0.02 0.02 -0.04 -0.03 0.02 -0.02 121 1 -0.04 0.03 -0.00 0.05 -0.03 0.01 -0.01 -0.01 -0.02 122 1 -0.04 0.06 -0.02 0.01 -0.05 0.01 0.02 -0.05 0.02 123 1 0.01 -0.02 -0.02 0.02 0.03 0.01 -0.01 0.02 0.01 124 1 0.15 0.08 -0.01 -0.10 -0.06 0.01 -0.66 -0.20 -0.06 125 1 -0.40 -0.14 -0.05 0.28 0.10 0.04 -0.12 -0.06 -0.01 126 1 -0.25 -0.03 -0.02 0.23 0.02 0.02 -0.05 0.03 -0.03 127 1 0.06 -0.00 0.01 -0.05 0.00 -0.01 0.05 0.01 0.02 128 1 -0.00 -0.05 -0.01 -0.00 0.04 0.00 0.07 0.13 0.06 129 1 0.06 0.03 -0.06 -0.04 -0.02 0.05 0.03 0.03 0.02 130 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 131 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 132 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 133 1 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 134 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 135 1 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 136 7 0.02 0.04 -0.07 0.02 0.05 -0.09 -0.00 -0.00 -0.00 137 1 -0.07 -0.31 0.37 -0.08 -0.39 0.45 0.00 0.00 -0.01 138 1 0.05 -0.08 -0.03 0.05 -0.10 -0.04 -0.00 -0.00 0.00 139 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 140 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 141 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 142 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 143 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 144 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 145 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 146 1 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 147 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 148 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 149 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 150 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 151 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 152 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 153 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 154 7 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 155 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.04 0.04 -0.00 156 1 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.05 0.02 -0.04 178 179 180 A A A Frequencies -- 751.8310 761.1159 764.9467 Red. masses -- 3.1169 6.7509 1.8266 Frc consts -- 1.0381 2.3042 0.6297 IR Inten -- 1.4117 1.1237 1.5971 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 7 1 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 11 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 7 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 19 1 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.03 -0.02 0.01 20 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.01 21 1 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 22 6 0.04 -0.00 0.04 -0.02 -0.00 -0.02 0.09 0.02 0.09 23 1 0.04 -0.01 0.04 -0.02 0.00 -0.02 0.09 -0.02 0.11 24 1 0.02 0.01 0.05 -0.01 -0.01 -0.03 0.03 0.05 0.12 25 16 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.03 0.00 -0.03 26 6 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.04 27 8 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.02 28 7 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 29 1 0.02 -0.02 -0.03 -0.01 0.01 0.01 0.02 -0.03 -0.04 30 6 -0.00 0.01 0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 31 1 -0.02 0.01 0.03 0.00 -0.00 -0.01 -0.01 0.00 0.01 32 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.05 -0.03 -0.02 33 1 0.01 0.02 -0.01 -0.01 0.00 0.01 0.04 -0.02 -0.02 34 1 -0.00 -0.04 -0.02 -0.01 0.01 0.01 0.06 -0.03 -0.02 35 16 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 36 6 -0.00 0.04 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 37 8 -0.02 -0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.01 38 7 0.03 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 39 1 -0.14 -0.29 -0.04 0.08 0.13 0.01 -0.26 -0.40 -0.01 40 6 0.03 0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.00 41 1 0.04 -0.03 -0.05 0.00 0.01 0.01 -0.03 -0.04 -0.02 42 6 0.17 0.21 -0.03 0.01 0.00 0.00 -0.05 -0.04 -0.01 43 1 0.24 0.25 -0.01 -0.01 0.01 0.01 0.01 -0.04 -0.04 44 1 0.19 0.20 0.05 0.01 0.02 -0.01 -0.05 -0.08 0.04 45 6 0.03 0.11 0.13 0.00 0.00 -0.00 -0.01 -0.03 -0.02 46 7 -0.07 -0.02 -0.04 -0.00 0.00 -0.00 0.02 -0.00 0.01 47 1 -0.09 -0.14 -0.14 -0.00 -0.00 -0.00 0.03 0.02 0.01 48 6 -0.06 -0.07 -0.01 -0.00 -0.00 0.00 0.01 0.02 0.01 49 1 -0.03 -0.05 0.13 -0.00 0.01 0.05 -0.01 0.01 -0.02 50 7 -0.06 -0.07 0.02 -0.00 -0.01 -0.01 0.02 0.02 -0.01 51 6 0.02 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.02 0.01 52 1 -0.01 -0.17 -0.23 -0.00 -0.00 0.01 0.02 0.03 0.01 53 6 -0.08 -0.07 0.00 -0.01 0.00 0.00 0.05 0.00 -0.01 54 8 0.04 -0.01 0.07 0.00 0.00 0.00 -0.02 0.00 -0.02 55 26 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 56 6 -0.00 0.00 -0.01 -0.01 0.06 -0.07 -0.00 0.02 0.04 57 6 0.00 -0.01 0.01 0.05 -0.05 0.04 -0.01 0.04 -0.01 58 6 -0.00 0.00 0.01 -0.02 -0.01 0.07 0.01 -0.00 -0.04 59 6 -0.00 0.00 -0.00 -0.06 0.03 -0.06 0.01 -0.05 0.01 60 7 -0.00 0.00 0.00 0.13 -0.04 0.01 0.02 -0.03 -0.02 61 6 0.00 0.00 -0.00 -0.25 -0.09 -0.07 -0.04 -0.03 0.02 62 6 -0.00 -0.00 0.00 0.26 0.04 -0.02 0.03 0.01 0.01 63 6 0.00 -0.00 0.00 -0.07 -0.01 -0.01 -0.01 0.00 -0.00 64 6 0.00 -0.00 0.01 -0.04 -0.06 0.02 -0.00 0.01 -0.03 65 6 0.00 -0.00 -0.00 -0.02 0.01 0.05 -0.00 0.00 0.01 66 6 0.00 0.00 0.00 -0.04 0.11 0.01 -0.01 0.01 0.00 67 6 0.00 0.00 -0.00 -0.04 0.03 0.01 -0.01 0.00 0.00 68 6 -0.00 -0.00 -0.00 -0.01 -0.11 -0.01 0.00 -0.01 -0.00 69 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 -0.00 70 8 -0.00 0.00 0.00 -0.00 0.03 0.02 0.00 0.00 0.00 71 7 -0.01 0.00 -0.01 0.01 0.04 -0.05 0.00 -0.01 0.02 72 6 0.00 -0.00 -0.00 -0.04 -0.03 -0.05 -0.01 0.02 0.01 73 6 0.00 0.00 -0.00 0.02 0.02 0.00 -0.00 0.01 -0.00 74 6 -0.01 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.01 75 6 0.01 0.01 0.00 -0.01 0.04 0.01 0.01 -0.02 -0.01 76 6 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 77 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.01 0.00 78 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 79 7 0.01 0.01 0.00 -0.04 -0.04 -0.01 -0.01 0.02 0.01 80 6 -0.00 -0.00 0.00 0.02 -0.03 0.03 -0.01 0.02 -0.02 81 6 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 -0.00 -0.00 82 6 0.01 0.01 -0.00 -0.08 0.01 -0.01 -0.01 -0.02 0.00 83 6 -0.01 0.00 -0.00 0.10 0.06 -0.02 0.02 -0.01 0.03 84 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 85 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 86 6 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 87 7 0.01 0.00 -0.00 -0.14 -0.03 -0.01 -0.01 0.02 -0.03 88 6 -0.01 -0.00 -0.00 0.05 0.03 -0.00 0.01 -0.02 -0.02 89 6 0.01 0.00 0.00 0.09 0.01 0.01 0.01 -0.00 0.00 90 6 -0.01 -0.01 -0.00 -0.27 -0.14 -0.00 -0.02 -0.01 0.01 91 6 0.01 0.00 -0.00 0.28 0.11 -0.02 -0.00 0.03 0.01 92 6 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.01 93 6 0.00 -0.00 0.00 0.05 -0.04 0.07 0.01 -0.01 0.01 94 6 0.00 0.00 0.00 0.04 0.03 0.01 0.00 -0.00 0.00 95 6 -0.00 0.00 -0.00 -0.05 0.06 -0.06 -0.00 0.01 -0.01 96 8 0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 97 8 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.00 0.00 98 1 -0.00 0.00 0.01 -0.04 0.01 0.08 -0.00 -0.00 0.02 99 1 -0.00 -0.00 -0.01 -0.02 -0.01 -0.08 -0.00 -0.01 0.00 100 1 -0.00 0.00 0.01 -0.04 -0.00 0.06 -0.00 -0.01 -0.01 101 1 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 -0.00 102 1 0.00 -0.00 0.00 -0.00 -0.03 0.01 0.00 -0.01 -0.00 103 1 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.00 104 1 -0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.00 -0.00 0.01 105 1 -0.00 -0.00 0.01 -0.02 -0.02 0.06 -0.00 -0.00 0.01 106 1 0.00 -0.00 -0.01 -0.01 -0.02 -0.04 0.00 -0.00 -0.01 107 1 0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.00 -0.00 -0.01 108 1 0.00 0.00 -0.00 0.04 0.01 0.01 0.00 0.01 0.01 109 1 0.00 0.00 -0.00 0.02 0.06 0.16 0.00 0.01 0.02 110 1 -0.01 -0.00 -0.00 -0.14 -0.09 -0.08 -0.02 -0.01 -0.01 111 1 0.00 0.01 0.00 0.11 0.22 -0.02 0.01 0.02 -0.00 112 1 0.01 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 113 1 -0.01 0.01 0.01 0.04 -0.02 -0.03 0.01 -0.00 -0.00 114 1 0.02 0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 115 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 116 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 -0.01 117 1 0.00 0.00 0.00 0.02 0.01 0.03 0.01 0.00 0.01 118 1 0.00 0.00 0.00 0.24 0.04 -0.08 0.03 0.01 -0.01 119 1 -0.00 0.00 -0.00 -0.16 -0.17 0.05 -0.02 -0.02 0.01 120 1 0.00 0.00 0.00 0.02 0.12 -0.08 0.00 0.00 -0.00 121 1 0.00 0.00 0.00 0.17 -0.00 0.04 0.02 -0.01 0.01 122 1 -0.00 0.00 -0.00 -0.16 0.03 -0.00 -0.02 0.00 0.00 123 1 0.00 -0.00 -0.00 -0.04 -0.02 -0.03 -0.01 0.00 -0.00 124 1 0.04 0.02 -0.00 -0.02 0.07 -0.06 0.02 -0.09 0.02 125 1 -0.01 -0.00 0.01 -0.00 0.01 0.13 0.00 -0.01 -0.08 126 1 0.00 -0.02 0.01 0.02 -0.12 0.05 -0.02 0.08 -0.02 127 1 -0.01 0.00 -0.01 -0.04 0.05 -0.07 0.02 0.03 0.08 128 1 -0.00 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.00 129 1 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 130 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 131 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 132 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 133 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 134 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 135 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 136 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 137 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 138 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 139 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 140 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 141 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 142 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 143 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 144 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 145 7 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.03 -0.03 -0.01 146 1 -0.09 0.32 0.19 0.05 -0.13 -0.09 -0.20 0.58 0.37 147 1 0.05 -0.15 -0.08 -0.02 0.05 0.03 0.07 -0.23 -0.11 148 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 149 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 150 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 151 1 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 152 1 -0.01 0.02 -0.03 0.00 -0.00 0.01 -0.01 0.01 -0.02 153 1 -0.01 0.02 -0.02 0.00 -0.00 0.01 -0.01 0.01 -0.02 154 7 -0.05 -0.02 -0.11 0.00 -0.01 -0.00 0.01 0.02 0.03 155 1 0.19 -0.09 -0.03 -0.02 0.02 -0.00 -0.02 -0.01 0.01 156 1 -0.23 0.07 -0.25 -0.02 0.01 -0.01 0.10 -0.03 0.08 181 182 183 A A A Frequencies -- 766.3387 772.3149 773.9684 Red. masses -- 3.7541 4.7965 1.6825 Frc consts -- 1.2990 1.6856 0.5938 IR Inten -- 2.1158 29.4123 83.6947 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 7 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.02 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 11 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 14 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 7 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 19 1 0.02 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 20 6 0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.01 21 1 0.01 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.01 0.02 22 6 0.05 0.01 0.05 0.05 0.01 0.05 0.07 0.02 0.07 23 1 0.05 -0.01 0.06 0.05 -0.01 0.07 0.08 -0.01 0.10 24 1 0.01 0.03 0.06 0.01 0.04 0.07 0.02 0.05 0.11 25 16 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.01 -0.01 -0.02 -0.00 -0.03 -0.03 -0.01 -0.04 -0.04 27 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 28 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 29 1 0.01 -0.02 -0.03 -0.02 0.02 0.04 -0.03 0.04 0.06 30 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.03 31 1 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.03 32 6 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.06 0.04 0.01 33 1 0.05 -0.02 -0.02 -0.03 -0.01 0.02 -0.05 -0.01 0.04 34 1 0.05 -0.02 -0.02 -0.03 0.05 0.03 -0.06 0.07 0.04 35 16 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 36 6 -0.02 0.00 0.00 0.02 -0.02 -0.00 0.03 -0.03 -0.00 37 8 -0.01 -0.00 -0.01 0.02 0.00 0.02 0.02 0.01 0.03 38 7 0.01 0.02 0.02 -0.03 -0.02 -0.02 -0.05 -0.04 -0.03 39 1 -0.21 -0.32 -0.01 0.23 0.41 0.03 0.41 0.70 0.05 40 6 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 41 1 -0.02 -0.03 -0.01 -0.04 0.02 0.02 -0.05 0.03 0.03 42 6 -0.04 -0.03 -0.01 0.00 0.01 0.01 0.01 0.03 0.02 43 1 -0.00 -0.04 -0.03 -0.00 0.01 0.02 0.02 0.04 0.03 44 1 -0.04 -0.06 0.03 0.00 0.02 0.00 0.02 0.04 0.01 45 6 -0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 46 7 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 47 1 0.02 0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.01 48 6 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 49 1 -0.01 0.02 0.04 0.01 -0.00 -0.02 0.01 -0.01 -0.02 50 7 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 51 6 -0.00 0.02 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.02 52 1 0.02 0.02 -0.03 0.00 0.02 0.05 -0.01 -0.00 0.06 53 6 0.04 0.00 -0.01 0.03 -0.02 -0.01 0.04 -0.03 -0.02 54 8 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 55 26 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 56 6 0.01 -0.04 -0.14 -0.12 0.03 0.01 0.03 -0.01 -0.01 57 6 0.03 -0.15 0.02 -0.03 -0.01 0.02 0.01 -0.00 -0.00 58 6 -0.03 0.03 0.15 0.00 -0.01 -0.00 0.00 -0.01 0.01 59 6 -0.05 0.15 -0.03 -0.01 -0.04 -0.05 -0.00 0.02 0.00 60 7 -0.04 0.09 0.05 -0.17 -0.05 -0.02 0.03 0.01 0.00 61 6 0.04 0.08 -0.07 0.29 0.06 0.01 -0.06 -0.01 -0.01 62 6 -0.04 -0.01 -0.02 -0.17 -0.04 -0.01 0.03 0.01 0.00 63 6 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.00 0.00 -0.00 64 6 -0.00 -0.03 0.08 0.09 0.00 0.01 -0.02 -0.00 -0.00 65 6 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 66 6 0.01 -0.02 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 67 6 0.00 -0.01 -0.00 0.04 0.00 -0.01 -0.01 0.00 0.00 68 6 -0.00 0.02 -0.00 0.01 0.05 0.02 -0.00 -0.01 -0.00 69 8 0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 70 8 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 71 7 -0.01 0.04 -0.06 -0.02 -0.00 -0.01 0.00 0.01 -0.00 72 6 0.04 -0.07 -0.05 0.04 0.03 -0.00 -0.01 -0.01 -0.00 73 6 0.01 -0.03 0.01 -0.02 0.03 -0.01 0.00 -0.01 0.00 74 6 -0.01 0.00 0.03 -0.00 0.01 0.01 0.00 -0.00 -0.01 75 6 -0.02 0.07 0.04 0.01 -0.00 0.01 -0.00 0.00 -0.00 76 6 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 77 6 0.01 0.02 -0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 78 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 79 7 0.02 -0.07 -0.05 -0.03 0.01 0.02 0.01 -0.00 -0.01 80 6 0.01 -0.06 0.07 0.01 -0.00 -0.00 -0.00 -0.01 0.01 81 6 -0.01 0.00 0.02 0.01 -0.00 -0.02 -0.00 0.00 0.01 82 6 -0.00 0.03 -0.01 -0.02 0.02 0.00 0.01 -0.00 0.00 83 6 -0.00 0.05 -0.08 0.02 0.03 0.02 -0.01 -0.00 -0.01 84 6 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 85 6 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 86 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 87 7 0.01 -0.06 0.09 -0.14 -0.04 -0.02 0.03 0.01 0.01 88 6 -0.02 0.07 0.07 0.08 -0.00 -0.01 -0.02 0.00 0.01 89 6 -0.02 0.01 -0.01 0.03 -0.02 0.01 -0.01 0.00 -0.00 90 6 0.03 0.00 -0.02 -0.13 -0.07 0.00 0.03 0.02 -0.00 91 6 0.04 -0.09 -0.03 0.22 0.11 0.02 -0.05 -0.03 -0.01 92 6 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 93 6 -0.01 0.02 -0.02 0.01 -0.01 0.03 -0.00 0.00 -0.01 94 6 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.00 -0.00 95 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.01 -0.01 0.01 96 8 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 97 8 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 98 1 0.00 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.00 -0.00 99 1 0.00 0.02 -0.01 -0.00 0.01 -0.03 0.00 0.00 0.00 100 1 -0.00 0.01 0.00 -0.01 0.01 0.05 0.00 -0.00 -0.01 101 1 -0.00 -0.00 0.01 -0.01 0.02 0.02 0.00 -0.01 -0.01 102 1 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.00 103 1 0.01 -0.02 0.01 0.01 -0.07 0.02 -0.00 0.02 -0.01 104 1 0.01 0.01 -0.02 -0.00 -0.01 0.07 0.00 0.00 -0.01 105 1 0.01 -0.00 -0.02 0.01 -0.02 -0.01 -0.00 0.00 0.01 106 1 -0.01 0.00 0.01 0.02 -0.02 -0.05 -0.01 0.01 0.01 107 1 -0.01 0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 108 1 -0.00 -0.02 -0.03 -0.01 0.03 0.04 0.00 -0.00 -0.00 109 1 -0.00 -0.02 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.01 110 1 0.03 0.02 0.01 -0.04 -0.02 -0.03 0.01 0.01 0.01 111 1 -0.01 -0.03 -0.00 0.05 0.10 0.00 -0.01 -0.03 0.00 112 1 0.03 0.00 0.00 0.03 -0.01 -0.02 -0.02 0.00 0.00 113 1 -0.03 0.02 0.01 0.01 0.00 -0.02 0.01 -0.01 -0.00 114 1 0.03 0.01 -0.00 -0.03 0.02 -0.01 -0.01 -0.01 0.00 115 1 0.00 -0.01 0.01 -0.03 0.02 -0.02 0.01 -0.01 0.01 116 1 0.02 -0.01 0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 117 1 -0.04 -0.01 -0.03 0.03 0.01 0.04 -0.01 -0.00 -0.01 118 1 -0.05 -0.01 0.01 -0.06 0.01 0.04 0.01 -0.00 -0.01 119 1 0.02 0.03 -0.01 0.09 0.09 -0.03 -0.02 -0.02 0.00 120 1 -0.01 0.00 -0.01 0.01 0.08 -0.03 -0.00 -0.02 0.01 121 1 -0.02 0.01 -0.01 0.05 0.01 0.02 -0.02 -0.00 -0.01 122 1 0.02 -0.00 -0.01 0.11 0.01 0.02 -0.02 0.00 -0.00 123 1 0.02 -0.02 -0.01 -0.02 0.11 0.03 0.01 -0.02 -0.01 124 1 -0.13 0.26 -0.06 -0.01 -0.07 -0.04 0.01 0.04 -0.00 125 1 -0.09 0.04 0.27 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 126 1 0.08 -0.27 0.05 -0.05 -0.02 0.02 0.02 0.00 0.00 127 1 -0.03 -0.09 -0.27 -0.43 -0.06 0.02 0.09 0.01 -0.02 128 1 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 129 1 0.01 0.02 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.01 130 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 131 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 132 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 133 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 134 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 135 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 136 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 137 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 138 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 139 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 140 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 141 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 142 1 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 143 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 144 1 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 145 7 -0.02 -0.02 -0.01 -0.02 -0.01 0.00 -0.03 -0.01 0.00 146 1 -0.12 0.35 0.22 -0.08 0.22 0.14 -0.11 0.29 0.19 147 1 0.04 -0.14 -0.07 0.02 -0.07 -0.03 0.03 -0.09 -0.03 148 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 149 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 150 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 151 1 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.01 152 1 -0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.02 0.03 153 1 -0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.02 0.04 154 7 0.01 0.01 0.03 -0.00 -0.00 0.01 -0.00 -0.01 0.01 155 1 -0.02 -0.01 0.01 -0.10 0.09 -0.00 -0.16 0.14 -0.01 156 1 0.08 -0.03 0.07 0.01 -0.00 -0.02 -0.01 -0.00 -0.04 184 185 186 A A A Frequencies -- 786.3292 796.0838 799.1269 Red. masses -- 4.6306 3.8528 4.5539 Frc consts -- 1.6869 1.4386 1.7134 IR Inten -- 30.1250 34.2771 5.3826 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.02 0.02 0.02 0.02 0.03 0.01 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 4 1 0.00 0.00 -0.00 0.01 0.02 -0.03 0.02 0.03 -0.04 5 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.01 0.03 -0.04 7 1 0.00 0.00 0.00 -0.00 0.01 0.04 0.00 0.01 0.06 8 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.02 9 1 0.00 0.00 -0.00 0.04 0.00 -0.02 0.06 0.00 -0.03 10 1 -0.00 0.00 -0.00 -0.05 0.04 -0.01 -0.06 0.05 -0.01 11 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 13 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-0.00 0.00 0.01 -0.01 0.00 96 8 -0.04 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 97 8 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 98 1 0.01 0.00 -0.15 -0.00 0.00 -0.01 0.03 -0.00 -0.07 99 1 0.01 0.01 -0.12 -0.00 0.00 -0.01 0.01 0.02 0.07 100 1 0.01 -0.00 -0.07 -0.00 0.00 0.01 0.04 0.01 -0.01 101 1 -0.02 0.11 0.07 -0.00 0.00 0.00 -0.01 0.03 0.00 102 1 -0.02 0.04 0.07 -0.00 0.00 0.00 -0.00 -0.01 0.01 103 1 0.04 -0.25 0.09 0.00 -0.01 0.00 -0.01 -0.01 0.01 104 1 -0.01 -0.03 0.08 0.00 0.00 -0.01 -0.00 -0.00 0.01 105 1 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 106 1 0.03 -0.04 -0.13 -0.00 0.00 0.00 0.01 -0.01 -0.02 107 1 0.00 0.02 0.13 0.00 0.00 0.01 0.00 0.00 0.01 108 1 0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 109 1 0.00 0.00 0.12 0.00 -0.00 0.01 0.00 0.00 0.01 110 1 0.15 0.13 0.06 0.01 0.01 0.00 0.02 0.01 0.01 111 1 -0.06 -0.13 0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.01 112 1 0.12 -0.03 -0.06 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 113 1 -0.04 0.04 -0.03 -0.01 0.00 -0.00 0.06 -0.04 -0.03 114 1 -0.09 0.07 -0.02 0.00 0.00 -0.00 -0.05 -0.01 -0.00 115 1 -0.06 0.02 -0.04 0.00 -0.00 0.00 -0.01 0.00 -0.01 116 1 0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 117 1 0.02 0.02 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.01 118 1 0.13 0.03 -0.05 0.00 -0.00 -0.00 0.01 0.00 -0.00 119 1 0.02 -0.05 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 120 1 -0.10 0.10 -0.08 -0.00 0.00 0.00 -0.01 -0.01 0.00 121 1 -0.00 0.01 -0.03 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 122 1 0.05 -0.15 0.09 0.01 -0.01 0.01 0.01 -0.01 0.01 123 1 -0.17 0.15 0.08 -0.01 0.01 0.01 -0.01 0.01 0.01 124 1 -0.07 -0.26 -0.11 -0.01 -0.02 -0.01 0.80 0.27 0.07 125 1 -0.06 0.06 0.05 -0.01 0.00 0.00 -0.07 -0.01 -0.01 126 1 0.05 -0.19 0.08 -0.00 0.00 -0.01 0.02 -0.01 0.01 127 1 -0.03 0.26 0.00 0.00 0.02 0.02 0.01 0.02 -0.00 128 1 0.06 -0.09 -0.06 0.00 -0.01 -0.01 -0.04 -0.00 0.00 129 1 -0.01 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 130 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 132 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 133 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 134 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 135 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 136 7 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 137 1 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 138 1 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 140 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 141 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 143 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 144 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 145 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 146 1 -0.00 -0.02 -0.01 -0.00 0.03 0.02 0.01 -0.08 -0.04 147 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.03 0.02 148 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 149 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 150 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 151 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 152 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 153 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 154 7 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 155 1 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.07 0.06 0.01 156 1 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.01 -0.00 193 194 195 A A A Frequencies -- 822.7647 823.1606 836.8651 Red. masses -- 2.4817 1.3183 2.0900 Frc consts -- 0.9898 0.5263 0.8624 IR Inten -- 27.2163 24.9749 14.9811 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 2 1 -0.01 -0.01 -0.00 0.17 0.09 0.06 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.03 0.03 0.03 -0.00 -0.00 -0.00 4 1 0.00 0.01 -0.01 -0.02 -0.07 0.07 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 6 1 0.00 0.01 -0.01 -0.03 -0.10 0.11 0.00 0.00 -0.00 7 1 0.00 0.00 0.01 -0.02 -0.05 -0.08 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.00 0.00 0.00 9 1 0.01 0.00 -0.00 -0.12 -0.03 0.03 0.00 0.00 -0.00 10 1 -0.01 0.01 0.00 0.07 -0.12 -0.01 -0.00 0.00 -0.00 11 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.00 0.00 -0.00 16 6 -0.00 -0.01 0.01 0.04 0.07 -0.10 -0.00 -0.00 0.00 17 8 0.00 0.00 -0.00 -0.01 -0.03 0.03 0.00 0.00 -0.00 18 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.15 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.21 -0.11 0.19 20 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.09 -0.00 0.02 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.25 -0.05 22 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.04 0.15 -0.12 23 1 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.08 -0.47 0.12 24 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.51 0.36 0.02 25 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 26 6 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.04 0.06 -0.01 27 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.03 28 7 -0.04 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 -0.04 0.03 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.05 0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 -0.02 0.09 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 0.15 -0.06 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.19 0.06 -0.10 0.01 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.18 -0.11 -0.09 0.01 -0.00 -0.00 -0.00 0.01 0.00 35 16 -0.04 0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 6 -0.11 -0.16 0.04 -0.00 -0.01 0.00 0.00 0.00 0.00 37 8 0.03 0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 38 7 0.01 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 0.22 0.34 0.03 0.01 0.02 0.00 -0.01 -0.01 -0.00 40 6 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.06 0.04 0.04 0.00 0.00 0.00 -0.00 0.00 0.01 42 6 0.03 -0.04 -0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.00 43 1 -0.09 -0.01 0.05 -0.00 0.00 0.00 -0.01 0.00 0.01 44 1 -0.00 0.01 -0.17 0.00 0.00 -0.01 0.01 0.01 -0.01 45 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 7 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 48 6 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 1 0.04 -0.02 -0.13 -0.00 0.00 0.01 0.01 -0.00 -0.01 50 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 52 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.08 53 6 -0.07 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 54 8 0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 55 26 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 57 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 59 6 -0.12 -0.05 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 60 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 61 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 63 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 64 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 65 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 66 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 67 6 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 68 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 69 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 8 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 71 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 72 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 73 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 77 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 78 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 79 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 80 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 81 6 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 82 6 -0.05 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 83 6 0.06 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 84 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 85 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 6 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 88 6 0.06 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 89 6 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 90 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 91 6 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 92 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 93 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 94 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 95 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 96 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 97 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 98 1 0.03 -0.00 -0.05 0.00 0.00 -0.01 -0.00 0.00 0.00 99 1 0.01 0.01 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 100 1 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 101 1 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 102 1 0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 103 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 104 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 105 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 106 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 107 1 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 108 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 109 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 110 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 111 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 112 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 113 1 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 114 1 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 115 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.02 116 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 0.05 117 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.02 118 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 119 1 0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 -0.00 120 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 121 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 122 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 123 1 -0.01 0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 124 1 0.63 0.22 0.06 0.03 0.01 -0.00 -0.01 -0.00 0.00 125 1 -0.06 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.00 126 1 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 127 1 0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 128 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 129 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.01 130 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 131 8 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 132 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 133 1 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 134 1 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 135 1 0.00 -0.00 0.00 -0.01 0.04 -0.02 0.00 -0.00 0.00 136 7 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 137 1 0.01 0.04 -0.05 -0.16 -0.55 0.66 0.00 0.00 -0.00 138 1 -0.02 -0.00 0.02 0.19 0.03 -0.22 -0.00 0.00 0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.03 140 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 141 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 142 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.11 143 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.18 -0.08 144 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.05 145 7 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.00 146 1 -0.01 0.11 0.05 -0.00 0.00 0.00 -0.11 -0.13 0.01 147 1 0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.04 0.01 0.04 148 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 149 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 150 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 151 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 152 1 0.01 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 153 1 -0.03 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 154 7 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 155 1 0.12 -0.10 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 156 1 -0.05 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 196 197 198 A A A Frequencies -- 843.5235 854.5829 860.5286 Red. masses -- 5.3272 1.4182 1.7343 Frc consts -- 2.2333 0.6103 0.7567 IR Inten -- 33.7379 11.6331 0.1935 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 1 -0.01 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.02 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 8 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 1 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 11 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 19 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 23 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 25 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 27 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 28 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.02 0.05 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.03 0.10 30 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.02 31 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.17 -0.16 0.10 32 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.08 -0.12 33 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.14 -0.42 0.11 34 1 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 0.04 0.49 0.28 35 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 36 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 0.04 37 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 38 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 0.02 39 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.04 0.01 40 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.05 0.03 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 0.10 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.05 -0.06 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.02 0.11 44 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.04 0.07 -0.26 45 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 46 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 47 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.06 48 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 49 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.06 50 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 51 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.05 52 1 -0.00 0.00 0.03 -0.00 0.00 0.02 0.04 -0.08 -0.39 53 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 54 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 55 26 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 56 6 -0.01 0.05 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 57 6 -0.00 -0.02 0.05 -0.16 -0.04 -0.02 -0.00 0.00 0.00 58 6 -0.00 0.03 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 59 6 -0.00 0.01 0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 60 7 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 61 6 -0.01 0.02 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 62 6 0.03 -0.01 -0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 63 6 -0.00 -0.01 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 64 6 0.00 -0.03 0.02 0.06 0.01 0.01 0.00 0.00 0.00 65 6 -0.00 0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 66 6 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.01 0.00 0.00 67 6 0.00 0.02 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.00 68 6 0.04 -0.00 0.05 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 69 8 -0.04 0.00 0.03 0.01 0.00 -0.01 0.01 -0.00 -0.01 70 8 0.04 -0.00 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 71 7 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 72 6 0.00 -0.00 -0.01 0.06 0.02 0.00 0.00 0.00 -0.00 73 6 -0.01 0.03 -0.00 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 74 6 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 75 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 76 6 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 77 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 78 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 7 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 80 6 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 81 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 82 6 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 83 6 0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 84 6 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 85 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 86 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 87 7 0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 88 6 -0.01 0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 89 6 -0.02 0.07 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 90 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 91 6 0.01 -0.03 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 92 6 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 93 6 0.00 -0.12 -0.12 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 6 0.10 -0.04 -0.13 0.00 0.00 -0.00 0.00 -0.00 -0.00 95 6 -0.06 0.16 0.26 -0.00 0.00 0.00 -0.00 0.00 0.00 96 8 0.21 0.11 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 97 8 -0.22 -0.14 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 98 1 0.03 -0.05 0.12 -0.00 -0.00 0.00 0.00 -0.00 0.01 99 1 0.01 -0.06 0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.00 100 1 0.04 -0.06 -0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 101 1 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 102 1 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 103 1 -0.01 0.07 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 104 1 -0.01 -0.02 0.07 0.01 0.01 0.03 -0.00 0.00 0.00 105 1 0.01 -0.03 0.01 0.03 -0.00 -0.06 0.00 -0.00 0.00 106 1 0.02 -0.03 -0.08 0.03 0.00 0.04 0.00 0.00 0.00 107 1 0.00 0.00 0.01 0.03 -0.02 -0.02 0.00 0.00 0.00 108 1 0.01 0.01 0.02 0.02 -0.01 -0.03 -0.00 -0.00 0.00 109 1 0.00 0.02 0.05 0.02 0.02 0.06 -0.00 -0.00 -0.00 110 1 0.18 0.03 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 111 1 0.07 -0.11 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 112 1 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 113 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 114 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 115 1 -0.03 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 116 1 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 117 1 0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 118 1 0.06 0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 119 1 0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 120 1 0.22 0.01 0.23 0.00 0.00 0.00 0.00 0.00 0.00 121 1 -0.48 -0.26 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 122 1 0.07 -0.08 0.05 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 123 1 -0.18 0.02 0.07 0.02 -0.00 -0.01 0.02 0.00 -0.01 124 1 -0.02 -0.04 0.07 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 125 1 0.01 0.02 -0.07 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 126 1 0.01 -0.05 0.06 0.94 0.24 0.09 0.02 0.01 0.00 127 1 -0.00 0.04 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 128 1 -0.01 0.03 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 129 1 -0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 130 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 131 8 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 132 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 133 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 134 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 135 1 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 136 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 137 1 -0.02 -0.05 0.05 0.00 0.00 -0.00 0.00 0.01 -0.01 138 1 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 140 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 141 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 142 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 143 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 144 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 145 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 146 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 147 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 148 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 149 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.00 150 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 151 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.05 -0.01 152 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.10 -0.04 153 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.06 0.06 154 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 155 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.02 156 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.06 199 200 201 A A A Frequencies -- 862.8701 868.3911 879.2399 Red. masses -- 4.4668 1.7076 1.6198 Frc consts -- 1.9595 0.7587 0.7378 IR Inten -- 6.7140 17.1531 1.3037 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 1 0.10 0.11 0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 -0.04 0.03 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.10 -0.06 0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.02 0.05 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.12 0.08 0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.15 -0.10 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 11 16 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.01 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.04 0.04 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.02 -0.06 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 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0.00 -0.00 0.00 -0.00 -0.00 150 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 151 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 152 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 153 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 154 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.02 155 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 -0.02 0.05 156 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 -0.20 205 206 207 A A A Frequencies -- 924.1041 926.6913 938.8495 Red. masses -- 3.4064 3.1156 2.9364 Frc consts -- 1.7139 1.5764 1.5249 IR Inten -- 10.5140 2.2010 4.2855 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 1 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.02 0.02 0.02 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 6 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 7 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.02 8 6 0.00 0.00 -0.00 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100 1 0.00 -0.00 -0.01 -0.03 0.02 0.14 0.01 -0.02 -0.05 101 1 -0.00 0.01 0.00 0.01 -0.11 -0.05 0.00 -0.01 -0.01 102 1 -0.00 0.00 0.00 0.02 -0.04 -0.06 0.00 0.00 -0.01 103 1 0.00 -0.02 0.01 -0.04 0.23 -0.07 -0.01 0.06 -0.02 104 1 0.00 0.01 -0.01 -0.02 -0.04 0.13 0.02 0.04 -0.10 105 1 -0.00 0.01 -0.00 0.02 -0.06 0.01 -0.02 0.05 0.00 106 1 -0.01 0.01 0.03 0.05 -0.05 -0.17 -0.05 0.05 0.17 107 1 -0.00 -0.00 -0.02 0.02 0.01 0.16 -0.02 -0.01 -0.11 108 1 -0.00 0.01 0.01 0.01 -0.08 -0.09 -0.02 0.05 0.07 109 1 -0.00 0.00 -0.01 0.01 -0.02 0.11 -0.01 -0.00 -0.12 110 1 -0.01 -0.02 -0.01 0.19 0.25 0.15 0.19 0.17 0.08 111 1 0.01 -0.01 -0.02 -0.10 0.12 0.26 -0.09 0.06 0.21 112 1 0.01 -0.00 -0.00 -0.06 0.02 0.04 -0.02 0.01 0.02 113 1 -0.01 0.01 0.00 0.02 -0.03 0.03 0.01 -0.01 0.01 114 1 0.00 0.01 -0.00 0.11 -0.07 0.01 0.05 -0.03 0.00 115 1 -0.02 -0.01 -0.01 -0.06 0.03 -0.04 0.07 -0.03 0.05 116 1 0.01 -0.01 0.02 0.01 0.03 0.04 -0.02 -0.04 -0.06 117 1 -0.05 -0.01 -0.03 0.05 0.02 0.09 -0.09 -0.03 -0.14 118 1 0.01 0.01 -0.01 -0.13 -0.06 0.13 0.35 0.12 -0.33 119 1 -0.00 -0.01 0.00 0.03 0.07 -0.01 0.01 -0.20 0.18 120 1 -0.01 0.01 -0.02 0.15 -0.14 0.21 0.10 -0.11 0.13 121 1 0.02 -0.00 0.00 -0.33 0.04 -0.03 -0.22 -0.04 -0.00 122 1 -0.01 0.01 -0.00 0.12 -0.06 0.04 -0.20 -0.12 -0.01 123 1 0.00 -0.01 -0.00 -0.02 0.14 0.02 -0.01 -0.16 0.01 124 1 0.00 -0.01 -0.00 -0.03 0.05 0.06 -0.01 -0.01 0.02 125 1 0.01 0.00 0.01 0.01 0.02 -0.08 -0.00 0.06 0.00 126 1 -0.00 0.01 -0.00 0.01 -0.06 0.07 -0.01 0.05 -0.04 127 1 0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.17 0.03 -0.03 128 1 0.01 -0.00 -0.00 -0.08 0.03 0.04 -0.03 0.01 0.01 129 1 -0.03 -0.02 0.02 -0.07 0.03 -0.06 0.11 -0.01 0.06 130 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 131 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 132 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 133 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 134 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 135 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 136 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 137 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.03 138 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 139 6 -0.01 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 140 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 141 6 -0.01 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 143 1 0.00 0.04 -0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 144 1 0.00 0.05 -0.04 0.00 0.01 -0.00 -0.00 -0.00 0.00 145 7 0.12 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 146 1 0.16 0.17 -0.00 0.02 0.02 -0.00 -0.01 -0.00 0.00 147 1 0.04 -0.01 -0.06 0.00 -0.00 -0.01 -0.00 -0.00 0.00 148 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 149 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 150 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 151 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 152 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 153 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 154 7 -0.05 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 0.14 -0.01 0.06 0.01 -0.00 0.00 -0.00 0.00 -0.00 156 1 -0.07 0.01 -0.24 -0.00 0.00 -0.01 0.00 -0.00 0.00 208 209 210 A A A Frequencies -- 948.7634 952.2633 960.0941 Red. masses -- 2.9076 2.7017 5.2118 Frc consts -- 1.5420 1.4435 2.8305 IR Inten -- 11.4377 8.9292 7.9046 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.02 -0.05 -0.07 0.14 -0.00 0.00 -0.00 2 1 0.04 0.03 0.04 0.17 0.16 0.19 0.00 0.00 0.00 3 6 -0.01 -0.00 0.01 -0.06 -0.01 0.06 0.00 -0.00 -0.00 4 1 -0.01 -0.01 0.00 -0.12 0.01 -0.00 0.00 -0.00 0.00 5 6 0.00 0.01 -0.01 0.01 0.07 -0.11 -0.00 0.00 0.00 6 1 0.02 0.00 0.00 0.07 0.03 -0.06 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.09 0.10 -0.17 -0.00 -0.00 -0.00 8 6 -0.00 -0.01 0.01 -0.01 -0.03 0.06 -0.00 -0.00 -0.00 9 1 0.01 -0.03 -0.03 0.10 -0.17 -0.19 -0.00 -0.00 0.00 10 1 -0.01 0.03 0.01 -0.08 0.26 0.07 0.00 -0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.01 -0.01 0.00 -0.04 -0.06 0.00 0.00 -0.00 13 1 -0.01 0.02 0.01 -0.06 0.15 0.07 0.00 -0.00 0.00 14 1 0.02 -0.03 0.04 0.16 -0.20 0.30 -0.00 0.00 0.00 15 1 -0.02 0.04 -0.01 -0.13 0.29 -0.12 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.02 0.03 -0.03 -0.00 -0.00 0.00 17 8 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 18 7 0.00 -0.01 -0.00 0.00 0.00 0.00 0.03 0.20 0.14 19 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.16 0.09 0.19 20 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.16 0.11 0.11 21 1 -0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.18 0.07 0.07 22 6 0.00 0.01 0.01 0.00 -0.00 -0.00 0.07 -0.16 -0.13 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.16 -0.24 0.09 24 1 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.14 -0.15 -0.16 25 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 26 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.03 27 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 28 7 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 29 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 30 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 31 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 32 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 33 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.00 35 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 37 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 38 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 39 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 42 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.04 0.02 44 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 45 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.01 46 7 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.00 47 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.01 48 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.12 0.02 49 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.12 -0.01 50 7 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.13 0.04 0.02 51 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.09 -0.02 52 1 -0.02 -0.00 -0.02 0.00 0.00 0.00 -0.14 -0.00 -0.02 53 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 54 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 55 26 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 56 6 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 57 6 0.03 -0.07 -0.10 -0.00 0.00 0.01 -0.00 -0.00 0.00 58 6 0.02 -0.01 -0.09 0.00 -0.02 0.02 -0.00 0.00 -0.01 59 6 0.01 0.01 -0.09 0.00 -0.01 0.02 -0.00 0.01 0.01 60 7 -0.01 0.05 0.04 -0.00 0.01 -0.00 -0.00 0.00 0.00 61 6 0.01 -0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 62 6 -0.02 -0.04 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.00 63 6 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 64 6 -0.01 0.00 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 65 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 66 6 -0.00 -0.04 0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 67 6 0.02 0.09 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 68 6 -0.01 -0.08 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 69 8 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 70 8 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 71 7 -0.02 0.00 0.12 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 72 6 0.01 -0.06 0.08 -0.00 0.01 -0.00 0.00 0.00 -0.00 73 6 -0.03 0.07 0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 74 6 -0.01 0.07 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 75 6 -0.00 0.03 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 -0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 -0.00 0.00 77 6 -0.06 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 78 6 0.07 -0.04 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.01 79 7 0.01 -0.04 0.04 -0.01 0.02 -0.01 0.00 -0.01 -0.00 80 6 0.02 -0.06 -0.04 -0.01 0.02 0.01 0.00 -0.00 -0.01 81 6 0.00 -0.03 0.05 -0.00 0.01 -0.01 -0.00 0.00 0.01 82 6 0.00 -0.01 0.07 0.00 -0.00 -0.02 -0.00 0.00 0.00 83 6 -0.02 0.04 0.03 0.01 -0.01 -0.01 -0.00 0.01 -0.00 84 6 -0.02 0.05 0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 85 6 -0.06 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 86 6 0.06 -0.01 -0.04 -0.02 0.00 0.01 0.00 -0.00 -0.00 87 7 0.00 -0.00 0.03 -0.00 0.01 -0.01 -0.00 0.01 -0.02 88 6 -0.00 -0.00 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 89 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 90 6 0.01 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 91 6 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 92 6 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 93 6 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 94 6 0.01 -0.05 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 95 6 -0.03 0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 96 8 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 97 8 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 98 1 -0.01 0.02 -0.06 0.00 -0.00 0.01 -0.01 0.02 -0.06 99 1 0.00 0.02 -0.05 0.00 -0.00 0.01 -0.00 0.03 -0.05 100 1 -0.01 0.02 0.05 0.00 -0.00 -0.01 -0.02 0.03 0.09 101 1 0.01 -0.08 -0.05 -0.00 0.02 0.01 0.00 -0.02 -0.01 102 1 0.02 -0.01 -0.06 -0.00 0.00 0.02 0.00 -0.01 -0.01 103 1 -0.04 0.23 -0.07 0.01 -0.06 0.02 -0.00 0.03 -0.01 104 1 -0.03 -0.06 0.16 0.00 0.01 -0.02 -0.00 -0.00 0.00 105 1 0.04 -0.09 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 106 1 0.09 -0.08 -0.29 -0.01 0.01 0.03 -0.00 0.00 0.00 107 1 -0.01 0.01 0.05 0.00 -0.00 -0.01 -0.00 0.00 -0.00 108 1 -0.01 -0.05 -0.06 0.00 0.02 0.02 0.00 0.01 0.01 109 1 -0.00 -0.04 -0.02 0.00 0.01 0.01 -0.00 0.00 0.00 110 1 -0.13 -0.09 -0.03 -0.00 -0.00 -0.00 0.04 -0.01 -0.03 111 1 0.05 -0.01 -0.11 0.00 0.01 0.00 -0.01 -0.04 -0.01 112 1 -0.12 0.02 0.07 0.03 -0.01 -0.02 -0.01 0.00 0.00 113 1 0.09 -0.08 0.06 -0.03 0.02 -0.02 0.00 -0.00 0.00 114 1 0.22 -0.14 0.01 -0.06 0.04 -0.00 0.01 -0.01 0.00 115 1 -0.13 0.06 -0.08 0.00 -0.00 0.00 -0.04 -0.01 -0.02 116 1 0.05 0.08 0.13 -0.00 -0.00 -0.00 0.02 -0.00 0.04 117 1 0.17 0.05 0.27 -0.01 -0.00 -0.01 -0.04 -0.00 -0.00 118 1 0.18 0.06 -0.16 0.02 0.00 0.02 0.01 0.00 -0.00 119 1 0.04 -0.11 0.14 0.06 0.02 0.03 0.01 -0.00 0.01 120 1 -0.03 0.05 -0.04 0.00 -0.00 0.00 -0.05 0.02 -0.06 121 1 0.08 0.06 -0.01 -0.00 -0.01 0.00 0.07 -0.02 0.01 122 1 -0.06 -0.15 0.03 0.04 -0.04 0.03 0.00 -0.01 0.00 123 1 -0.04 -0.04 0.03 -0.06 0.03 0.03 -0.01 0.00 0.00 124 1 -0.02 0.03 -0.09 0.01 -0.00 0.02 -0.00 0.01 0.01 125 1 -0.00 -0.01 -0.07 0.01 -0.02 0.01 -0.00 0.00 -0.01 126 1 0.05 -0.07 -0.10 -0.00 0.01 0.01 0.00 0.00 0.00 127 1 -0.00 -0.01 0.02 0.03 -0.01 0.01 -0.00 -0.00 0.00 128 1 -0.19 0.03 0.06 0.06 -0.01 -0.01 -0.01 -0.00 -0.00 129 1 -0.23 0.02 -0.13 0.01 -0.00 0.01 -0.04 -0.02 0.01 130 6 0.01 -0.02 0.01 0.07 -0.13 0.06 -0.00 0.00 -0.00 131 8 0.01 -0.00 -0.01 0.09 -0.03 -0.10 -0.00 0.00 0.00 132 6 -0.01 0.02 -0.00 -0.11 0.12 -0.02 0.00 -0.00 -0.00 133 1 0.00 0.01 -0.00 0.04 -0.01 -0.00 -0.00 0.00 -0.00 134 1 -0.01 0.03 -0.01 -0.06 0.25 -0.13 0.00 -0.00 0.00 135 1 -0.01 0.03 -0.01 -0.11 0.27 -0.15 0.00 -0.00 0.00 136 7 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 137 1 0.01 0.02 -0.02 0.00 0.03 -0.03 0.00 0.00 -0.00 138 1 -0.00 -0.00 0.01 -0.02 -0.00 0.02 -0.00 0.00 0.00 139 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.17 -0.13 140 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.08 -0.18 141 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.14 0.15 142 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.12 0.07 143 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.37 0.22 144 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.19 0.10 145 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.03 -0.00 146 1 0.01 0.00 -0.00 -0.00 0.00 0.00 0.06 0.08 0.03 147 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.00 -0.01 148 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 149 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 150 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 151 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 152 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 153 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 154 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 155 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 156 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 211 212 213 A A A Frequencies -- 960.5020 960.8057 964.1043 Red. masses -- 5.4342 3.2087 2.2630 Frc consts -- 2.9538 1.7452 1.2393 IR Inten -- 2.4217 41.3994 27.1299 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 2 1 -0.00 -0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 0.00 0.00 7 1 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.00 -0.00 -0.00 10 1 -0.00 0.01 0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 11 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 13 1 0.00 -0.00 0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 14 1 0.00 -0.00 0.01 0.02 -0.03 0.04 -0.00 -0.00 0.00 15 1 -0.01 0.01 -0.00 -0.02 0.04 -0.02 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 7 -0.01 -0.08 -0.06 0.00 0.01 0.00 -0.00 -0.01 -0.00 19 1 0.07 -0.04 -0.08 -0.01 0.00 0.01 0.01 -0.00 -0.01 20 6 0.07 -0.05 -0.04 -0.00 0.00 0.01 0.00 -0.00 -0.00 21 1 0.08 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 -0.00 22 6 -0.03 0.07 0.05 -0.00 -0.01 -0.01 -0.00 0.00 0.00 23 1 -0.06 0.10 -0.04 0.00 -0.01 -0.00 -0.00 0.01 0.00 24 1 0.06 0.05 0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 25 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.01 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 8 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 28 7 0.02 0.02 -0.00 0.03 0.04 -0.01 -0.00 -0.00 0.00 29 1 0.02 0.00 0.01 0.03 0.02 0.02 -0.00 -0.00 -0.00 30 6 0.02 0.00 -0.01 0.02 0.03 0.01 -0.00 -0.00 0.00 31 1 0.04 -0.00 -0.01 0.03 0.02 0.02 -0.01 -0.00 0.00 32 6 -0.01 -0.02 0.01 -0.03 -0.03 -0.00 0.00 0.00 -0.00 33 1 -0.03 -0.00 0.00 0.01 -0.05 -0.00 0.01 0.00 -0.00 34 1 -0.02 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.01 0.00 35 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 37 8 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 38 7 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 39 1 -0.01 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 40 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.03 0.07 0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 44 1 -0.00 0.02 -0.04 -0.00 -0.01 0.01 0.00 -0.00 0.01 45 6 -0.10 0.06 -0.02 0.01 -0.01 0.00 0.02 -0.01 0.00 46 7 -0.13 -0.10 -0.01 0.02 0.01 0.00 0.02 0.02 0.00 47 1 -0.00 0.22 -0.04 0.00 -0.03 0.00 -0.00 -0.04 0.01 48 6 0.01 -0.29 0.05 -0.00 0.03 -0.01 -0.00 0.05 -0.01 49 1 -0.32 -0.30 -0.03 0.03 0.03 0.00 0.06 0.05 0.00 50 7 0.33 0.09 0.05 -0.04 -0.01 -0.00 -0.06 -0.02 -0.01 51 6 -0.04 0.22 -0.05 0.00 -0.02 0.01 0.01 -0.04 0.01 52 1 -0.36 -0.02 -0.06 0.04 0.00 0.00 0.06 0.00 0.01 53 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 54 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 26 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 56 6 0.00 0.00 -0.00 -0.02 0.05 -0.03 0.01 -0.00 0.01 57 6 -0.01 0.02 0.02 -0.02 0.06 0.03 -0.00 -0.00 0.01 58 6 -0.01 0.03 0.00 -0.04 0.14 -0.06 0.00 -0.00 -0.00 59 6 -0.01 0.01 0.01 0.00 0.03 -0.07 -0.02 0.04 0.04 60 7 -0.00 -0.01 -0.00 0.01 -0.07 -0.01 -0.00 0.00 0.00 61 6 0.00 -0.00 -0.01 0.01 -0.04 -0.02 -0.00 0.01 -0.01 62 6 0.00 0.00 0.01 0.01 0.02 0.05 -0.01 -0.00 -0.00 63 6 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 64 6 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.01 65 6 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 66 6 -0.00 0.01 0.00 0.00 0.05 0.03 0.01 -0.02 0.01 67 6 -0.00 -0.02 -0.00 -0.01 -0.08 -0.04 0.00 0.02 -0.00 68 6 0.00 0.02 0.00 0.01 0.07 0.02 0.00 -0.02 0.00 69 8 -0.00 -0.00 0.00 -0.01 -0.01 0.03 -0.00 0.00 0.00 70 8 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 71 7 0.00 -0.01 -0.01 0.02 -0.06 -0.01 0.00 -0.00 -0.00 72 6 -0.00 0.01 -0.02 0.00 0.03 -0.06 -0.00 0.01 -0.00 73 6 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.00 -0.00 0.00 74 6 0.00 -0.02 0.00 0.01 -0.07 0.01 -0.00 0.00 0.01 75 6 0.00 -0.01 0.01 0.01 -0.04 0.03 0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.01 -0.00 0.00 0.04 0.00 -0.01 -0.00 77 6 0.02 0.00 0.01 0.06 0.01 0.04 -0.00 0.00 -0.00 78 6 -0.02 0.01 -0.01 -0.07 0.03 -0.04 0.00 -0.00 -0.00 79 7 0.00 -0.02 -0.01 0.03 -0.10 0.03 0.01 -0.02 -0.02 80 6 0.00 -0.01 -0.00 0.03 -0.08 -0.06 0.00 -0.00 -0.01 81 6 -0.00 -0.00 0.01 0.00 -0.03 0.05 -0.00 0.00 0.02 82 6 -0.00 0.01 0.01 -0.01 0.03 0.08 0.00 -0.00 0.00 83 6 -0.00 0.01 -0.00 -0.02 0.04 0.04 -0.00 0.01 -0.02 84 6 -0.00 0.00 0.01 -0.02 0.05 0.02 -0.00 0.00 0.01 85 6 -0.01 0.00 0.00 -0.10 0.01 0.00 -0.00 -0.00 0.00 86 6 0.01 -0.00 -0.00 0.09 -0.02 -0.05 0.00 0.00 -0.00 87 7 -0.01 0.01 -0.03 0.01 -0.03 0.04 -0.01 0.04 -0.10 88 6 -0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.04 -0.05 89 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.03 -0.09 0.01 90 6 0.01 -0.00 0.03 0.02 0.01 -0.02 0.02 -0.02 0.07 91 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.02 92 6 0.01 -0.03 0.00 0.00 -0.01 0.00 0.03 -0.09 0.02 93 6 -0.02 0.02 0.04 -0.02 0.04 0.01 -0.06 0.04 0.12 94 6 0.01 0.02 -0.04 0.02 -0.05 0.01 0.03 0.06 -0.11 95 6 0.01 -0.01 0.03 -0.02 0.04 -0.02 0.03 -0.05 0.09 96 8 0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.02 97 8 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.05 0.00 0.00 98 1 -0.02 0.04 -0.10 -0.01 0.02 -0.05 -0.06 0.11 -0.28 99 1 -0.00 0.05 -0.08 0.00 0.03 -0.03 -0.01 0.14 -0.23 100 1 -0.03 0.04 0.16 -0.01 0.02 0.07 -0.08 0.12 0.45 101 1 0.00 -0.02 -0.01 0.01 -0.06 -0.04 0.01 -0.05 -0.02 102 1 0.00 -0.01 -0.01 0.01 0.01 -0.05 0.01 -0.03 -0.02 103 1 -0.00 0.03 -0.01 -0.03 0.21 -0.06 -0.01 0.07 -0.03 104 1 0.00 0.01 -0.01 -0.01 0.00 0.03 0.01 0.01 -0.02 105 1 -0.01 0.01 0.01 -0.01 0.00 0.05 0.00 0.01 -0.01 106 1 -0.01 0.01 0.04 -0.01 0.01 0.05 -0.01 0.01 0.02 107 1 -0.00 -0.00 -0.03 0.00 -0.01 -0.06 -0.00 0.00 0.02 108 1 0.00 0.02 0.03 0.00 0.02 0.01 -0.00 -0.01 -0.01 109 1 -0.00 0.01 -0.00 0.00 0.01 -0.03 -0.00 -0.01 0.00 110 1 0.09 -0.01 -0.05 -0.12 -0.07 -0.02 0.28 -0.02 -0.15 111 1 -0.02 -0.07 0.00 0.06 -0.03 -0.13 -0.08 -0.20 0.04 112 1 -0.00 -0.00 0.00 -0.11 0.02 0.08 -0.01 0.00 0.01 113 1 0.01 -0.01 0.00 0.13 -0.10 0.06 0.01 -0.01 0.00 114 1 0.02 -0.01 -0.00 0.28 -0.18 0.01 0.01 -0.01 0.00 115 1 0.05 -0.01 0.03 0.12 -0.04 0.06 -0.02 0.00 -0.01 116 1 -0.03 -0.02 -0.05 -0.08 -0.06 -0.15 0.01 0.00 0.02 117 1 -0.02 -0.01 -0.06 -0.12 -0.04 -0.22 0.00 0.00 0.01 118 1 -0.03 -0.01 0.03 -0.18 -0.04 0.14 0.03 0.01 -0.05 119 1 -0.01 0.02 -0.03 -0.08 0.10 -0.18 0.00 -0.03 0.03 120 1 -0.10 0.02 -0.10 -0.05 0.06 -0.06 -0.26 0.03 -0.27 121 1 0.13 -0.06 0.02 0.08 0.07 -0.01 0.35 -0.17 0.05 122 1 0.01 0.04 -0.01 -0.00 0.24 -0.06 -0.03 -0.03 -0.00 123 1 0.01 0.01 -0.01 0.08 -0.02 -0.06 0.00 -0.04 0.00 124 1 -0.01 0.01 0.01 -0.02 0.00 -0.07 -0.02 0.04 0.04 125 1 -0.00 0.03 0.00 -0.01 0.15 -0.03 0.00 -0.00 -0.01 126 1 -0.01 0.01 0.02 -0.02 0.02 0.03 0.01 -0.00 0.01 127 1 -0.02 -0.01 -0.01 0.03 0.07 -0.02 -0.07 -0.03 -0.01 128 1 -0.02 0.00 0.00 -0.26 0.02 0.05 -0.02 0.01 0.02 129 1 0.08 0.01 0.03 0.22 -0.00 0.10 -0.02 0.02 -0.02 130 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 131 8 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.00 0.00 -0.00 132 6 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 133 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 134 1 -0.00 0.01 -0.00 -0.01 0.05 -0.03 -0.00 0.00 -0.00 135 1 -0.00 0.01 -0.01 -0.02 0.04 -0.03 0.00 -0.00 -0.00 136 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 137 1 -0.00 -0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 -0.00 138 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 139 6 0.00 -0.07 0.05 -0.00 0.01 -0.01 0.00 -0.00 0.00 140 8 -0.01 0.03 0.07 0.00 -0.00 -0.01 -0.00 0.00 0.00 141 6 0.00 0.06 -0.06 -0.00 -0.01 0.01 0.00 0.00 -0.00 142 1 -0.01 0.05 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 143 1 -0.00 0.15 -0.09 0.00 -0.02 0.01 -0.00 0.01 -0.00 144 1 -0.00 0.08 -0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 145 7 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 146 1 -0.02 -0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 147 1 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 148 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.00 0.00 149 8 -0.02 -0.01 -0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 150 6 0.01 -0.01 0.01 0.02 -0.03 0.02 -0.00 0.00 -0.00 151 1 0.01 -0.03 0.02 0.02 -0.05 0.03 -0.00 0.01 -0.00 152 1 0.01 -0.04 0.02 0.02 -0.07 0.03 -0.00 0.01 -0.00 153 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 154 7 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 156 1 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 214 215 216 A A A Frequencies -- 964.7781 971.0084 977.4156 Red. masses -- 5.3437 2.4029 3.6085 Frc consts -- 2.9305 1.3349 2.0311 IR Inten -- 0.8030 2.6927 0.3569 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 2 1 -0.01 -0.01 -0.00 -0.11 -0.07 -0.05 -0.01 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 4 1 -0.01 0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 6 1 -0.00 0.00 -0.01 -0.02 0.01 -0.05 -0.00 0.00 -0.00 7 1 0.00 0.01 0.00 0.00 0.02 0.03 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 9 1 0.01 -0.00 -0.00 0.02 0.02 0.00 0.00 0.00 -0.00 10 1 -0.00 0.01 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 11 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 15 1 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 7 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 19 1 0.02 -0.01 -0.02 -0.00 0.00 0.01 -0.01 0.01 0.01 20 6 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 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-0.02 -0.03 -0.01 0.00 0.00 0.00 0.02 0.10 0.07 41 1 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.13 0.14 0.06 42 6 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.05 -0.08 -0.11 43 1 0.03 0.03 0.02 -0.00 -0.00 -0.00 -0.18 -0.14 -0.06 44 1 0.00 0.01 0.05 0.00 0.00 -0.00 0.05 0.04 -0.25 45 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 46 7 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 47 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.06 -0.01 48 6 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 49 1 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.06 0.01 0.00 50 7 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 51 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 52 1 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 53 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.05 -0.05 -0.01 54 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.02 55 26 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 56 6 -0.01 0.02 -0.01 0.03 0.02 -0.07 -0.00 0.01 -0.00 57 6 -0.00 0.01 0.00 0.01 -0.01 -0.07 -0.00 0.00 -0.00 58 6 -0.01 0.04 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0.00 0.01 -0.02 0.01 149 8 0.21 0.08 0.05 0.00 0.00 0.00 0.02 0.00 0.01 150 6 -0.13 0.15 -0.14 -0.00 0.00 -0.00 -0.03 0.00 -0.03 151 1 -0.10 0.28 -0.16 -0.00 0.00 -0.00 -0.01 0.09 -0.04 152 1 -0.14 0.36 -0.20 -0.00 0.00 -0.00 -0.03 0.12 -0.04 153 1 -0.05 0.10 -0.07 0.00 -0.00 0.00 0.07 -0.06 0.07 154 7 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 155 1 -0.02 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.03 156 1 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.03 -0.00 -0.05 217 218 219 A A A Frequencies -- 979.9908 987.8441 991.6691 Red. masses -- 2.2520 1.8077 1.2211 Frc consts -- 1.2743 1.0393 0.7075 IR Inten -- 4.8749 27.6890 16.2102 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 2 1 -0.13 -0.09 -0.06 0.00 0.00 -0.00 -0.06 -0.04 -0.04 3 6 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 4 1 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.03 5 6 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.01 6 1 -0.03 0.01 -0.05 -0.00 0.00 -0.00 -0.04 -0.00 -0.03 7 1 -0.00 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153 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 154 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 155 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 156 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 220 221 222 A A A Frequencies -- 992.3621 998.1338 1003.3711 Red. masses -- 1.6497 1.4413 1.5828 Frc consts -- 0.9572 0.8460 0.9389 IR Inten -- 20.5017 58.8974 0.4266 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.05 -0.00 0.01 0.02 0.03 -0.01 2 1 0.03 0.02 0.01 0.45 0.31 0.27 -0.33 -0.23 -0.16 3 6 0.00 -0.00 -0.00 0.08 -0.04 -0.02 -0.03 -0.02 0.06 4 1 0.00 -0.01 0.00 0.04 -0.10 0.00 0.00 -0.02 0.08 5 6 -0.00 0.00 0.00 -0.01 0.05 0.05 -0.04 -0.07 -0.06 6 1 0.01 -0.00 0.01 0.12 -0.04 0.17 -0.13 -0.03 -0.13 7 1 -0.00 -0.00 -0.01 -0.09 -0.12 -0.12 -0.17 -0.07 0.10 8 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.06 0.07 0.03 9 1 -0.00 -0.00 -0.00 -0.14 -0.12 -0.06 -0.02 0.02 0.03 10 1 0.00 -0.00 -0.00 0.05 -0.09 -0.02 0.15 0.09 0.11 11 16 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 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-0.11 0.00 -0.00 0.00 0.00 -0.02 0.01 104 1 -0.04 -0.06 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.01 105 1 0.02 -0.09 0.06 -0.00 0.00 0.00 0.00 -0.01 0.00 106 1 0.07 -0.07 -0.23 -0.00 0.00 0.00 0.01 -0.01 -0.02 107 1 -0.00 -0.01 -0.05 0.00 0.00 0.06 -0.00 -0.00 -0.05 108 1 0.00 0.02 0.02 -0.00 -0.05 -0.06 0.00 0.03 0.04 109 1 0.00 0.01 -0.02 0.00 -0.03 0.00 -0.00 0.02 -0.01 110 1 0.04 -0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.00 0.01 111 1 -0.02 -0.02 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.01 112 1 0.24 -0.00 -0.06 0.00 -0.00 0.00 -0.01 0.00 0.00 113 1 -0.28 0.19 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 114 1 -0.13 0.19 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 115 1 0.15 -0.00 0.06 -0.01 0.00 -0.00 0.02 0.00 0.01 116 1 -0.12 -0.03 -0.20 0.01 0.00 0.01 -0.02 -0.00 -0.03 117 1 -0.00 -0.02 -0.13 0.00 0.00 0.01 0.00 -0.00 -0.01 118 1 0.01 0.00 0.06 -0.05 -0.00 -0.01 0.02 -0.00 0.01 119 1 0.03 0.03 -0.01 0.01 0.01 -0.02 -0.02 -0.01 0.00 120 1 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 121 1 0.03 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.00 122 1 0.03 0.02 0.01 -0.04 0.05 -0.02 0.03 -0.02 0.01 123 1 -0.03 0.03 0.01 0.03 -0.06 -0.02 -0.01 0.05 0.01 124 1 0.04 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 125 1 0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 126 1 0.02 -0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 -0.02 127 1 -0.03 0.00 -0.00 0.02 0.01 -0.00 -0.10 -0.02 -0.01 128 1 0.38 -0.00 -0.14 -0.01 -0.00 -0.00 -0.01 0.01 0.01 129 1 0.25 -0.04 0.10 -0.02 0.00 -0.01 0.03 -0.01 0.01 130 6 -0.00 0.00 -0.00 -0.02 0.03 -0.03 -0.02 0.03 -0.02 131 8 -0.00 0.00 0.00 -0.02 0.02 0.02 -0.03 0.01 0.02 132 6 0.00 -0.00 -0.00 0.05 -0.03 -0.05 0.04 -0.02 -0.02 133 1 -0.00 0.01 -0.00 -0.16 0.26 -0.03 -0.10 0.10 -0.03 134 1 0.00 -0.01 0.01 0.04 -0.21 0.13 -0.00 -0.11 0.07 135 1 0.00 -0.00 0.01 0.03 -0.11 0.15 0.04 -0.13 0.08 136 7 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 137 1 0.00 0.01 -0.00 0.04 0.19 -0.08 -0.03 -0.14 0.07 138 1 -0.00 -0.00 0.00 -0.01 -0.02 0.02 0.02 -0.01 -0.02 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 140 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 141 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 142 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 143 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 144 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 145 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 146 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 147 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 148 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 149 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 150 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 151 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 152 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 153 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 154 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 156 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1006.5875 1009.7491 1012.9526 Red. masses -- 2.8525 1.6439 1.4155 Frc consts -- 1.7029 0.9876 0.8557 IR Inten -- 25.8439 2.4415 7.7772 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 2 1 0.07 0.05 0.05 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 3 6 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.01 4 1 0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 5 6 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 6 1 0.04 0.01 0.04 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 7 1 0.03 0.01 -0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.01 8 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 0.01 0.01 10 1 -0.03 -0.03 -0.03 0.01 0.01 0.01 0.01 0.01 0.01 11 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.03 -0.06 0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.01 14 1 -0.05 0.04 -0.05 0.01 -0.01 0.01 0.02 -0.01 0.02 15 1 -0.01 -0.04 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 16 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 7 -0.00 0.03 0.04 -0.01 0.07 0.07 0.00 -0.01 -0.00 19 1 -0.05 0.10 0.04 -0.11 0.23 0.09 0.01 -0.02 -0.00 20 6 -0.01 0.02 -0.03 -0.01 0.05 -0.06 0.00 -0.00 0.00 21 1 -0.02 0.01 -0.06 -0.02 0.09 -0.10 -0.00 -0.01 0.00 22 6 -0.01 -0.02 0.01 -0.02 -0.05 0.02 0.00 0.00 -0.00 23 1 -0.03 0.02 -0.06 -0.06 0.06 -0.11 0.00 -0.01 0.01 24 1 0.07 0.00 0.07 0.16 -0.04 0.11 -0.01 0.01 -0.00 25 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 26 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 27 8 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 28 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 29 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.00 30 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 31 1 -0.02 -0.01 0.02 0.01 0.00 -0.00 0.01 -0.01 0.00 32 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 33 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 34 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.02 0.01 35 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 36 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 37 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 38 7 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 39 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 40 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 41 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 42 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.00 44 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 45 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 46 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.01 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 48 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 49 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.01 -0.02 50 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 52 1 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.04 -0.01 -0.00 53 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 54 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 55 26 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 56 6 -0.00 0.13 -0.03 -0.01 -0.03 0.01 -0.12 -0.01 -0.02 57 6 0.01 -0.00 -0.11 -0.00 0.00 0.03 0.00 -0.01 -0.02 58 6 0.01 -0.07 0.03 -0.01 0.02 -0.00 0.01 -0.02 0.01 59 6 -0.02 0.05 0.09 0.00 -0.01 -0.02 -0.00 0.00 0.02 60 7 0.01 -0.07 0.06 -0.00 0.01 -0.02 0.01 -0.01 0.02 61 6 0.01 -0.06 -0.02 0.00 0.01 0.00 0.03 -0.01 -0.03 62 6 0.02 -0.02 0.02 -0.01 0.01 -0.00 -0.02 -0.01 0.02 63 6 -0.00 -0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 64 6 -0.01 0.05 0.04 0.00 -0.01 -0.01 -0.01 0.01 0.01 65 6 0.00 -0.02 -0.03 -0.00 0.00 0.01 0.00 0.00 -0.01 66 6 -0.02 0.04 0.01 0.00 -0.01 -0.00 -0.02 -0.00 0.03 67 6 0.02 -0.04 -0.01 -0.00 0.01 0.00 0.03 0.00 -0.02 68 6 -0.00 0.04 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 69 8 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 70 8 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 71 7 -0.01 0.02 0.06 0.01 -0.01 -0.02 -0.01 0.01 0.02 72 6 0.00 -0.02 0.04 -0.00 0.00 -0.01 0.00 -0.00 0.01 73 6 -0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 74 6 0.01 0.01 -0.06 -0.00 0.00 0.01 -0.00 0.00 -0.01 75 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 76 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 77 6 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.00 78 6 -0.02 -0.00 0.03 0.01 -0.00 0.01 -0.01 -0.00 0.00 79 7 -0.01 0.06 -0.04 0.00 -0.02 0.01 -0.00 0.01 -0.01 80 6 -0.02 0.04 0.05 0.00 -0.01 -0.01 -0.00 0.01 0.00 81 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 -0.00 0.00 -0.00 82 6 0.02 -0.07 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 83 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 6 0.00 -0.01 -0.06 -0.00 0.00 0.01 0.00 -0.00 -0.01 85 6 0.02 -0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 86 6 -0.00 0.03 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 87 7 0.04 -0.09 -0.05 -0.01 0.02 0.01 0.01 0.00 -0.00 88 6 -0.02 0.06 -0.06 0.00 -0.01 0.01 -0.00 0.00 -0.01 89 6 0.00 -0.02 -0.02 0.00 0.00 0.01 0.01 -0.00 -0.00 90 6 0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.02 91 6 -0.01 -0.05 0.06 0.00 0.01 -0.01 0.03 0.00 -0.00 92 6 0.01 -0.05 0.04 -0.00 0.01 -0.01 -0.00 -0.00 0.00 93 6 -0.03 0.03 -0.03 0.00 -0.01 0.01 -0.04 -0.03 -0.00 94 6 0.03 -0.03 0.04 -0.00 0.01 -0.01 0.04 0.04 0.01 95 6 -0.02 0.04 -0.04 0.00 -0.01 0.01 -0.00 -0.01 0.00 96 8 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 97 8 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 98 1 -0.03 0.06 -0.12 0.01 -0.01 0.02 0.01 -0.00 -0.01 99 1 -0.00 0.08 -0.08 0.00 -0.02 0.02 0.00 0.00 0.02 100 1 -0.04 0.07 0.27 0.01 -0.02 -0.06 0.01 0.00 -0.00 101 1 -0.02 0.18 0.07 0.00 -0.03 -0.01 -0.00 0.02 0.01 102 1 -0.04 0.11 0.08 0.01 -0.02 -0.01 -0.01 0.01 0.01 103 1 0.04 -0.26 0.08 -0.01 0.05 -0.02 0.01 -0.04 0.01 104 1 -0.03 -0.03 0.11 0.01 0.01 -0.05 -0.01 -0.01 0.04 105 1 0.01 -0.05 0.04 -0.00 0.02 -0.01 0.00 -0.02 0.01 106 1 0.04 -0.04 -0.14 -0.02 0.02 0.06 0.02 -0.02 -0.06 107 1 -0.00 -0.01 -0.09 0.00 0.00 0.02 -0.00 0.00 0.01 108 1 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 109 1 0.00 0.01 -0.05 -0.00 -0.00 0.01 -0.00 -0.02 -0.02 110 1 -0.13 0.02 0.06 0.03 0.00 -0.01 0.03 0.09 0.04 111 1 0.08 0.02 -0.12 -0.01 -0.00 0.02 0.05 0.04 -0.00 112 1 -0.14 0.02 0.03 0.03 -0.00 -0.01 -0.03 -0.00 0.00 113 1 0.08 -0.06 0.01 -0.01 0.01 -0.00 0.03 -0.02 -0.00 114 1 -0.01 -0.05 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 115 1 0.14 0.00 0.07 0.00 0.01 0.00 0.03 0.00 0.01 116 1 -0.07 -0.02 -0.13 0.00 0.01 0.01 -0.02 -0.00 -0.03 117 1 0.06 -0.01 -0.04 0.03 0.01 0.03 0.01 -0.00 -0.01 118 1 -0.01 0.00 0.11 0.00 0.00 -0.02 0.01 0.01 0.02 119 1 -0.01 0.06 -0.08 0.01 -0.01 0.02 0.03 0.03 -0.03 120 1 -0.01 0.06 -0.00 -0.00 -0.01 -0.00 -0.04 0.00 -0.03 121 1 -0.05 0.10 -0.04 0.01 -0.03 0.01 0.01 -0.07 -0.01 122 1 -0.00 0.12 -0.02 -0.00 -0.02 0.00 -0.05 0.08 -0.03 123 1 0.01 0.04 -0.02 -0.00 -0.01 0.00 0.01 -0.06 -0.02 124 1 -0.03 0.06 0.09 0.01 -0.01 -0.02 -0.01 0.00 0.01 125 1 0.01 -0.06 0.05 -0.00 0.02 -0.01 0.01 -0.02 0.01 126 1 0.03 -0.03 -0.10 -0.01 0.01 0.03 0.01 -0.02 -0.02 127 1 -0.29 0.05 -0.08 0.15 0.02 0.02 0.88 0.30 0.04 128 1 -0.09 0.03 0.11 0.02 -0.01 -0.03 -0.04 -0.00 0.01 129 1 0.13 -0.07 0.07 -0.02 0.03 -0.03 0.04 -0.01 0.02 130 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 131 8 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 132 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 133 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 134 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 135 1 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 137 1 0.01 0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 138 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 139 6 0.00 -0.01 0.00 0.01 -0.04 0.01 -0.00 0.00 -0.00 140 8 0.00 -0.01 0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 141 6 0.00 -0.03 -0.05 0.00 -0.07 -0.12 -0.00 0.00 0.01 142 1 -0.03 -0.14 0.18 -0.06 -0.34 0.45 0.00 0.02 -0.03 143 1 0.02 0.22 -0.09 0.05 0.55 -0.24 -0.00 -0.04 0.02 144 1 -0.00 0.06 0.06 -0.00 0.16 0.15 0.00 -0.01 -0.01 145 7 0.01 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 146 1 0.02 0.01 -0.01 0.05 0.03 -0.02 -0.00 -0.00 0.00 147 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 148 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 149 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 150 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 0.00 151 1 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.01 152 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.07 0.03 153 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.05 0.05 -0.04 154 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 155 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 156 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 226 227 228 A A A Frequencies -- 1014.0732 1018.1511 1025.6095 Red. masses -- 1.6332 3.4105 1.5415 Frc consts -- 0.9895 2.0830 0.9554 IR Inten -- 1.3309 24.1483 61.6423 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.12 2 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.52 0.43 -0.02 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.02 4 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 0.08 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.06 -0.03 6 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.15 -0.05 -0.07 7 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.06 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.04 0.02 9 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.08 0.12 0.09 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 0.02 0.04 11 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.06 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.06 0.09 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.07 -0.02 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 17 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 25 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 7 0.08 0.07 0.00 0.02 0.03 -0.00 0.00 0.00 0.00 29 1 0.09 0.25 -0.02 0.03 0.10 -0.01 0.00 0.00 -0.00 30 6 -0.06 0.05 -0.02 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 31 1 -0.07 0.09 -0.04 -0.03 0.03 -0.02 -0.00 -0.00 -0.00 32 6 0.01 -0.04 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 33 1 -0.10 0.09 -0.01 -0.06 0.04 0.00 -0.00 0.00 -0.00 34 1 0.16 -0.12 -0.12 0.06 -0.05 -0.05 0.00 -0.00 -0.00 35 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 6 0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 8 0.02 -0.00 0.02 0.02 -0.01 0.03 0.00 -0.00 0.00 38 7 0.01 -0.00 -0.03 -0.06 0.02 -0.03 -0.00 0.00 -0.00 39 1 0.01 -0.01 -0.04 -0.07 -0.01 -0.06 -0.00 -0.00 -0.00 40 6 -0.02 -0.01 -0.03 0.07 0.00 0.07 0.00 0.00 0.00 41 1 -0.03 -0.03 -0.04 -0.01 0.07 0.17 -0.00 0.00 0.00 42 6 -0.01 -0.00 0.03 0.04 0.07 -0.07 0.00 0.00 -0.00 43 1 -0.03 -0.02 0.02 0.22 0.23 0.03 0.00 0.00 0.00 44 1 0.01 0.03 0.04 -0.03 -0.09 -0.11 -0.00 -0.00 -0.00 45 6 0.02 0.00 -0.00 -0.10 -0.02 0.00 -0.00 -0.00 0.00 46 7 -0.04 0.03 -0.01 0.24 -0.19 0.08 0.00 -0.00 0.00 47 1 -0.03 0.05 -0.01 0.19 -0.34 0.09 0.00 -0.00 0.00 48 6 -0.00 -0.01 0.00 0.02 0.09 -0.01 0.00 0.00 -0.00 49 1 0.05 -0.02 0.02 -0.38 0.10 -0.11 -0.00 0.00 -0.00 50 7 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 51 6 0.03 -0.01 0.01 -0.20 0.04 -0.05 -0.00 0.00 -0.00 52 1 0.05 0.00 0.00 -0.35 -0.06 -0.03 -0.00 0.00 -0.00 53 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 55 26 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 0.01 -0.00 57 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 59 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 60 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 61 6 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 62 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 63 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 64 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 66 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 67 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 69 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 70 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 71 7 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 72 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 73 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 74 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 77 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 78 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 79 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 82 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 85 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 86 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 87 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 88 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 90 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 91 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 92 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 93 6 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 94 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 96 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 98 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 99 1 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 100 1 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 101 1 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 102 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 103 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 104 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 105 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 106 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 107 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.04 108 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.04 -0.06 109 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 0.01 110 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 111 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 112 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 113 1 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 114 1 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 115 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 116 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 117 1 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 118 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.03 119 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.07 0.03 0.01 120 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 121 1 0.00 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.03 0.00 122 1 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.03 -0.00 123 1 0.00 -0.01 -0.00 0.00 0.02 0.00 -0.02 -0.04 0.00 124 1 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 125 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 126 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 127 1 0.17 0.06 0.01 -0.17 -0.06 -0.01 -0.05 -0.01 -0.01 128 1 0.01 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 129 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 130 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 131 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.04 132 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.03 0.08 133 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.29 -0.39 0.10 134 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.18 -0.13 135 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.14 -0.17 136 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 137 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.06 -0.12 138 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.03 139 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 140 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 141 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 142 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 143 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 144 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 145 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 146 1 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 147 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 148 6 -0.01 -0.03 0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 149 8 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 150 6 -0.12 -0.07 -0.02 -0.05 -0.03 -0.01 -0.00 -0.00 -0.00 151 1 0.14 0.19 -0.04 0.05 0.07 -0.01 0.00 0.00 -0.00 152 1 -0.13 0.50 -0.21 -0.05 0.19 -0.08 -0.00 0.00 -0.00 153 1 0.38 -0.38 0.28 0.14 -0.14 0.10 0.00 -0.00 0.00 154 7 0.01 0.00 0.01 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 155 1 0.01 0.01 0.01 -0.04 -0.01 -0.04 -0.00 0.00 -0.00 156 1 0.01 0.00 0.01 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 229 230 231 A A A Frequencies -- 1032.8347 1033.2422 1038.1894 Red. masses -- 2.7837 2.7690 3.0806 Frc consts -- 1.7496 1.7417 1.9563 IR Inten -- 7.7630 11.2280 8.1324 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.00 2 1 -0.15 -0.13 -0.02 -0.12 -0.10 -0.02 -0.01 -0.02 -0.01 3 6 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.01 4 1 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.02 5 6 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 6 1 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 7 1 0.02 0.02 -0.01 0.02 0.01 -0.00 0.01 0.01 -0.00 8 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 9 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 10 1 -0.01 0.03 0.01 -0.01 0.02 0.00 -0.00 0.02 0.01 11 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 13 1 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 14 1 -0.02 0.02 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.01 15 1 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 20 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 21 1 -0.01 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.00 -0.00 22 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 24 1 0.02 0.02 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 25 16 0.00 -0.00 -0.00 -0.00 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0.02 0.01 -0.03 0.01 135 1 0.01 -0.04 0.04 0.01 -0.03 0.03 -0.00 0.01 0.01 136 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 137 1 -0.01 -0.03 0.03 -0.01 -0.03 0.02 -0.00 -0.01 -0.00 138 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 139 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 140 8 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 141 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 142 1 0.00 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 143 1 -0.00 -0.03 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 144 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 145 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 146 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 147 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 149 8 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 150 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 151 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 152 1 0.01 -0.02 0.01 -0.01 0.04 -0.02 -0.00 0.01 -0.00 153 1 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.00 0.00 154 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 155 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 156 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 232 233 234 A A A Frequencies -- 1044.3760 1045.4408 1050.1284 Red. masses -- 1.8733 2.8765 2.1222 Frc consts -- 1.2039 1.8523 1.3789 IR Inten -- 35.7499 7.5991 27.6522 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 2 1 -0.31 -0.15 -0.12 0.05 0.02 0.02 0.01 0.01 0.00 3 6 0.05 0.02 -0.11 -0.01 -0.00 0.02 -0.00 -0.00 0.00 4 1 0.02 0.16 -0.25 -0.00 -0.03 0.04 0.00 -0.00 0.00 5 6 0.02 -0.01 0.14 -0.00 0.00 -0.02 -0.00 0.00 -0.00 6 1 0.10 0.04 0.12 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 7 1 -0.14 -0.16 0.13 0.03 0.03 -0.02 0.00 0.00 -0.00 8 6 -0.03 0.02 -0.10 0.00 -0.00 0.02 0.00 -0.00 0.00 9 1 -0.29 -0.05 0.03 0.05 0.01 -0.00 0.01 0.00 -0.00 10 1 0.07 -0.26 -0.08 -0.01 0.04 0.01 -0.00 0.00 0.00 11 16 -0.00 0.01 0.03 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0.01 0.00 30 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 31 1 -0.01 -0.00 0.00 -0.06 -0.05 0.03 -0.01 -0.01 0.00 32 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 -0.03 0.02 0.01 -0.01 0.01 0.00 34 1 0.01 0.00 -0.00 0.06 0.01 -0.02 0.01 -0.00 -0.01 35 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 45 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 46 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 48 6 -0.00 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237 A A A Frequencies -- 1058.2953 1058.3304 1063.6345 Red. masses -- 1.9012 1.8536 2.1836 Frc consts -- 1.2546 1.2233 1.4555 IR Inten -- 3.0551 1.2020 8.7239 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.00 2 1 -0.06 -0.06 -0.01 -0.08 -0.08 -0.01 0.03 0.02 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.00 5 6 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 6 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 7 1 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 8 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 9 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 10 1 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 14 1 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.00 0.00 15 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 16 6 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-0.02 0.01 -0.01 144 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.02 145 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 146 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 147 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 148 6 -0.04 0.05 0.02 0.03 -0.04 -0.02 0.02 -0.02 -0.03 149 8 -0.05 -0.02 -0.02 0.04 0.02 0.02 0.01 0.00 0.01 150 6 0.06 -0.02 -0.02 -0.05 0.01 0.02 -0.02 0.01 0.03 151 1 -0.11 0.08 -0.05 0.09 -0.07 0.04 0.08 -0.10 0.05 152 1 0.09 -0.18 0.20 -0.07 0.15 -0.16 -0.04 0.06 -0.11 153 1 -0.08 0.02 0.07 0.06 -0.02 -0.06 0.03 0.01 -0.07 154 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 155 1 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 156 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 238 239 240 A A A Frequencies -- 1065.9546 1067.5762 1067.6550 Red. masses -- 1.7996 1.5598 1.6378 Frc consts -- 1.2048 1.0474 1.0999 IR Inten -- 8.5375 7.3339 7.5271 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 7 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 19 1 -0.00 0.03 -0.01 0.00 -0.03 0.00 -0.00 0.05 0.00 20 6 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.02 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 23 1 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 24 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.02 25 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 7 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.01 29 1 -0.01 -0.06 -0.02 -0.00 -0.02 -0.01 0.00 0.02 0.01 30 6 0.03 0.04 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 31 1 0.09 0.10 -0.04 0.02 0.03 -0.01 -0.02 -0.03 0.01 32 6 -0.03 -0.02 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.00 33 1 0.07 -0.07 -0.02 0.02 -0.02 -0.00 -0.02 0.02 0.00 34 1 -0.12 0.00 0.05 -0.03 -0.00 0.01 0.03 -0.00 -0.01 35 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 8 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 7 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 40 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 41 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 42 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 44 1 0.02 0.04 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 45 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 49 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 50 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 1 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 53 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 55 26 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 56 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 57 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 58 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 59 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 60 7 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 61 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 63 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 66 6 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 67 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 70 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 71 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 72 6 -0.00 -0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.00 73 6 0.01 0.00 0.00 -0.10 -0.03 -0.02 -0.07 -0.02 -0.02 74 6 -0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 0.01 -0.01 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.01 -0.00 -0.00 0.11 0.03 0.02 0.09 0.02 0.01 77 6 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 78 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 79 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 80 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 81 6 -0.00 -0.00 0.00 0.03 0.01 0.00 0.02 0.01 0.00 82 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 83 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 6 0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.02 -0.01 0.00 85 6 -0.02 0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 86 6 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 87 7 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 88 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 90 6 -0.01 0.01 0.02 -0.00 0.01 0.02 -0.00 0.00 0.01 91 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 92 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 93 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 94 6 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 95 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 96 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 97 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 98 1 -0.01 0.02 -0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.01 99 1 -0.00 0.01 -0.06 -0.00 0.01 -0.05 -0.00 0.00 -0.03 100 1 -0.01 0.01 0.04 -0.01 0.00 0.03 -0.01 0.00 0.01 101 1 -0.00 0.03 0.01 0.07 -0.11 0.04 0.05 -0.09 0.02 102 1 -0.01 0.01 0.01 0.01 0.16 -0.03 0.01 0.08 -0.03 103 1 0.00 -0.03 0.01 0.07 -0.01 0.00 0.04 0.01 -0.00 104 1 0.01 0.01 0.03 -0.11 -0.15 -0.34 -0.08 -0.10 -0.27 105 1 0.02 -0.01 -0.04 -0.22 0.03 0.55 -0.16 0.03 0.41 106 1 0.02 -0.00 0.01 -0.19 -0.03 -0.25 -0.14 -0.02 -0.17 107 1 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 108 1 0.01 0.02 0.02 -0.00 0.01 0.02 -0.00 0.00 0.01 109 1 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 110 1 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 111 1 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 112 1 0.10 -0.00 -0.00 0.05 -0.01 -0.02 -0.02 -0.01 -0.02 113 1 -0.07 0.05 0.01 -0.00 0.01 -0.01 0.05 -0.03 -0.02 114 1 0.07 0.02 -0.01 -0.01 0.02 -0.00 -0.06 0.00 0.00 115 1 0.01 0.00 0.00 -0.04 0.01 -0.03 -0.00 0.02 -0.01 116 1 -0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.01 -0.02 117 1 0.01 0.00 0.00 0.01 0.00 0.02 0.04 0.01 0.03 118 1 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 119 1 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 120 1 0.04 0.04 0.03 0.02 0.02 0.02 0.01 0.01 0.01 121 1 -0.05 -0.03 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 122 1 -0.05 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 123 1 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 124 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 125 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 126 1 -0.00 -0.00 0.00 0.02 -0.00 0.01 0.02 -0.00 0.01 127 1 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 128 1 0.05 0.05 0.01 0.02 0.01 -0.01 -0.02 -0.02 -0.02 129 1 0.01 0.00 -0.00 -0.04 -0.01 0.01 -0.02 0.00 -0.01 130 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 131 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 132 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 134 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 135 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 136 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 137 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 138 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 139 6 0.08 -0.00 0.00 -0.09 -0.00 -0.01 0.14 0.01 0.01 140 8 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.01 141 6 -0.07 -0.00 0.00 0.08 0.00 -0.00 -0.12 -0.00 0.01 142 1 0.12 -0.12 0.05 -0.14 0.15 -0.06 0.21 -0.22 0.09 143 1 0.12 -0.09 0.12 -0.14 0.12 -0.15 0.21 -0.18 0.23 144 1 0.04 0.23 -0.18 -0.05 -0.28 0.21 0.07 0.41 -0.31 145 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 146 1 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 147 1 0.02 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 148 6 -0.06 0.05 0.14 -0.02 0.01 0.04 0.02 -0.02 -0.05 149 8 0.03 -0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.00 0.01 150 6 0.04 -0.05 -0.12 0.01 -0.01 -0.03 -0.01 0.02 0.04 151 1 -0.29 0.46 -0.24 -0.08 0.12 -0.06 0.10 -0.16 0.08 152 1 0.13 -0.10 0.38 0.04 -0.03 0.10 -0.05 0.03 -0.13 153 1 -0.03 -0.12 0.34 -0.01 -0.03 0.09 0.01 0.04 -0.12 154 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 155 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 156 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 1068.8016 1071.9199 1073.9956 Red. masses -- 1.4805 2.3463 1.5031 Frc consts -- 0.9964 1.5884 1.0215 IR Inten -- 2.8315 4.0519 0.4886 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 21 1 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 23 1 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 24 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 25 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 7 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 -0.03 0.01 0.01 0.00 0.00 0.00 31 1 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.00 0.00 -0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 34 1 0.01 0.00 -0.01 0.04 0.00 -0.01 -0.01 -0.00 0.00 35 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 36 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 37 8 -0.00 0.00 -0.00 -0.03 0.01 -0.04 -0.00 0.00 -0.00 38 7 0.00 -0.00 0.00 0.10 -0.04 0.04 0.00 -0.00 0.00 39 1 0.00 0.00 0.00 0.09 0.04 0.14 0.00 -0.00 0.00 40 6 -0.01 -0.00 -0.01 -0.15 -0.02 -0.14 -0.00 -0.00 -0.00 41 1 -0.00 -0.01 -0.01 -0.09 -0.16 -0.31 -0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 0.12 -0.02 0.11 0.00 -0.00 0.00 43 1 -0.01 -0.01 0.01 -0.26 -0.14 0.15 -0.00 -0.00 0.00 44 1 0.01 0.02 0.01 0.34 0.56 0.14 0.00 0.00 0.00 45 6 0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 -0.00 0.00 46 7 0.00 -0.00 0.00 0.04 -0.03 0.01 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.04 -0.03 0.01 0.00 0.00 0.00 48 6 0.00 0.00 -0.00 0.02 0.04 0.00 -0.00 0.00 -0.00 49 1 -0.00 0.00 0.00 -0.02 0.04 0.00 -0.00 0.00 0.00 50 7 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 -0.12 0.03 -0.03 -0.00 -0.00 0.00 52 1 -0.01 -0.00 -0.00 -0.33 -0.13 -0.06 -0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 54 8 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 55 26 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 56 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 57 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 58 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 59 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 60 7 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 62 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 63 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 67 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 68 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 71 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 72 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 73 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 74 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 75 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 78 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 7 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 80 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 81 6 0.12 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 82 6 -0.01 -0.02 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 83 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 6 -0.14 -0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 85 6 -0.00 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 86 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 87 7 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 88 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 89 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.12 0.05 0.01 90 6 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.03 -0.00 0.01 91 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 92 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.14 -0.06 -0.01 93 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.03 0.01 -0.00 94 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.02 -0.01 95 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 96 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 98 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.28 -0.05 -0.59 99 1 0.00 -0.00 0.05 -0.00 0.00 -0.01 0.07 0.20 0.61 100 1 0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.27 0.12 0.02 101 1 0.30 -0.42 0.17 -0.02 0.04 -0.01 -0.00 -0.00 -0.00 102 1 0.01 0.68 -0.11 -0.00 -0.05 0.01 0.00 -0.01 -0.00 103 1 0.30 -0.07 0.02 -0.02 -0.01 0.00 -0.00 0.01 -0.00 104 1 0.04 0.05 0.07 0.00 0.00 0.00 -0.00 -0.01 -0.00 105 1 0.06 0.00 -0.17 0.00 0.00 -0.01 -0.00 -0.00 0.01 106 1 0.05 0.02 0.10 0.00 0.00 0.01 -0.00 -0.00 -0.01 107 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.02 108 1 -0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 109 1 -0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 110 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.04 -0.02 111 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.04 -0.00 0.04 112 1 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 113 1 -0.05 0.03 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 114 1 0.02 0.02 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 115 1 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 116 1 -0.03 0.01 -0.03 -0.01 0.01 -0.01 0.00 -0.00 0.01 117 1 0.03 0.00 0.01 0.02 0.00 0.01 -0.01 -0.00 -0.00 118 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 119 1 0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.02 120 1 -0.03 -0.02 -0.02 0.01 0.01 0.00 0.05 0.05 0.02 121 1 0.03 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 0.03 0.01 122 1 0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.00 123 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 124 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.00 125 1 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 126 1 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 127 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 128 1 0.06 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 129 1 0.03 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 130 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 131 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 132 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 133 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 134 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 135 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 136 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 137 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 138 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 139 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 140 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 141 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 142 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 143 1 0.01 -0.00 0.01 -0.02 0.02 -0.02 0.00 -0.00 0.00 144 1 0.00 0.02 -0.01 -0.01 -0.03 0.02 0.00 0.00 -0.00 145 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 146 1 -0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 147 1 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 148 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 149 8 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 150 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 151 1 -0.00 -0.01 0.00 0.01 -0.05 0.02 -0.00 0.00 -0.00 152 1 0.00 -0.01 0.00 -0.00 -0.02 -0.02 -0.00 0.00 0.00 153 1 -0.01 0.01 -0.01 -0.02 0.04 -0.05 0.00 -0.00 0.00 154 7 0.00 0.00 0.00 0.03 0.02 0.04 0.00 0.00 0.00 155 1 0.00 0.00 0.00 0.05 0.02 0.06 0.00 -0.00 0.00 156 1 0.00 0.00 0.00 0.04 0.01 0.02 0.00 -0.00 0.00 244 245 246 A A A Frequencies -- 1079.4674 1081.2476 1084.8483 Red. masses -- 2.1173 1.9637 1.5178 Frc consts -- 1.4536 1.3526 1.0524 IR Inten -- 25.8530 16.0826 20.3011 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 7 0.00 0.04 0.03 -0.00 0.01 0.01 -0.00 -0.00 -0.00 19 1 -0.05 0.09 0.04 -0.02 0.03 0.01 0.00 -0.01 -0.00 20 6 0.02 -0.08 -0.05 0.01 -0.03 -0.02 -0.00 0.00 0.00 21 1 0.02 -0.12 -0.07 0.01 -0.05 -0.03 -0.00 0.01 0.00 22 6 -0.05 0.02 0.06 -0.02 0.01 0.02 0.00 -0.00 -0.00 23 1 -0.08 0.15 -0.03 -0.03 0.05 -0.01 0.00 -0.01 0.00 24 1 0.12 -0.00 0.09 0.04 -0.00 0.03 -0.01 0.00 -0.00 25 16 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 27 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 7 -0.01 0.00 -0.01 0.03 -0.01 0.03 -0.01 0.00 -0.00 29 1 -0.01 -0.00 -0.01 0.03 0.01 0.03 -0.01 0.00 -0.01 30 6 0.02 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0.00 0.00 0.02 -0.01 144 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 145 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 146 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 147 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 148 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 149 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 150 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 151 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 152 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 153 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 154 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 155 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 156 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 250 251 252 A A A Frequencies -- 1115.1410 1126.3292 1127.9061 Red. masses -- 2.3157 2.2514 1.9387 Frc consts -- 1.6966 1.6828 1.4532 IR Inten -- 68.2070 18.3101 4.4004 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 1 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0.00 112 1 -0.34 0.17 0.21 -0.01 0.00 0.00 0.01 -0.00 -0.00 113 1 -0.15 0.00 0.21 -0.00 -0.00 0.00 0.00 0.00 -0.00 114 1 0.31 -0.16 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 115 1 -0.21 0.14 -0.24 -0.08 0.02 -0.07 -0.07 0.01 -0.05 116 1 -0.17 0.16 -0.08 -0.01 0.03 0.02 -0.00 0.03 0.02 117 1 0.22 0.06 0.26 0.01 0.01 0.05 0.00 0.01 0.04 118 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 119 1 0.03 -0.00 0.03 0.01 0.00 0.01 0.01 0.00 0.01 120 1 0.04 0.08 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 121 1 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 122 1 0.03 0.02 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 123 1 -0.02 -0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 124 1 0.03 -0.11 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 125 1 -0.03 0.04 0.12 -0.01 0.00 0.02 -0.00 0.00 0.01 126 1 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 127 1 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 128 1 -0.13 -0.16 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 129 1 -0.17 0.02 0.04 -0.03 0.02 0.01 -0.03 0.02 0.01 130 6 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148 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 149 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 150 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 151 1 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 152 1 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 153 1 0.02 -0.03 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 154 7 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 155 1 -0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.02 156 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 253 254 255 A A A Frequencies -- 1130.0443 1137.1065 1143.8533 Red. masses -- 3.0155 1.9945 2.5383 Frc consts -- 2.2688 1.5194 1.9568 IR Inten -- 18.7376 23.5594 14.2130 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.06 -0.03 2 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 0.04 -0.04 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.07 0.06 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.12 0.08 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 0.03 -0.00 7 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.10 -0.07 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 9 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.14 -0.10 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.11 0.06 11 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.03 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.02 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 18 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 21 1 0.01 -0.01 0.02 -0.00 -0.00 -0.02 0.00 0.01 -0.01 22 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 24 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 25 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 8 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 28 7 0.01 0.02 -0.02 0.00 -0.01 0.02 0.04 -0.10 0.09 29 1 0.01 0.11 -0.05 -0.00 -0.06 0.03 0.03 -0.28 0.18 30 6 -0.06 -0.02 0.07 0.02 0.03 -0.03 -0.02 0.21 -0.09 31 1 -0.06 -0.06 0.08 0.01 0.04 -0.03 -0.10 0.21 -0.06 32 6 0.02 0.02 -0.00 -0.01 -0.01 0.00 -0.06 -0.08 0.00 33 1 0.13 0.03 -0.03 -0.08 -0.02 0.02 -0.38 -0.09 0.07 34 1 -0.02 0.02 0.02 0.05 -0.01 -0.02 0.42 0.00 -0.15 35 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 36 6 0.06 -0.01 -0.06 -0.02 0.00 0.02 -0.01 -0.03 0.01 37 8 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.00 0.02 38 7 0.14 -0.08 -0.05 -0.05 0.03 0.01 0.03 -0.01 -0.04 39 1 0.21 -0.13 -0.15 -0.08 0.04 0.06 0.07 -0.03 -0.10 40 6 -0.16 0.11 0.21 0.05 -0.04 -0.08 -0.03 0.02 0.04 41 1 -0.21 0.15 0.29 0.06 -0.07 -0.12 -0.05 0.05 0.07 42 6 0.02 -0.01 -0.14 0.03 0.04 0.05 -0.00 -0.00 -0.02 43 1 -0.11 -0.14 -0.22 0.09 0.11 0.10 -0.01 -0.02 -0.04 44 1 0.17 0.21 0.05 0.02 0.04 0.01 0.00 0.00 -0.00 45 6 -0.02 -0.06 0.04 -0.04 -0.04 -0.01 0.00 0.00 0.00 46 7 0.04 0.03 0.00 0.10 0.02 0.02 -0.00 0.00 -0.00 47 1 0.21 0.42 -0.02 0.31 0.53 -0.02 -0.01 -0.01 -0.00 48 6 -0.02 -0.07 0.01 -0.04 -0.12 0.01 -0.00 0.01 -0.00 49 1 -0.04 -0.07 -0.00 -0.11 -0.14 -0.00 -0.02 0.01 -0.01 50 7 -0.06 -0.02 -0.01 -0.11 -0.07 -0.01 0.01 0.01 -0.00 51 6 -0.02 0.06 -0.02 -0.00 0.11 -0.01 0.00 -0.01 0.00 52 1 0.18 0.23 0.02 0.44 0.46 -0.01 -0.03 -0.04 0.00 53 6 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 54 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 55 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 56 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 57 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 58 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 59 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 60 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 61 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 62 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 63 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 64 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 65 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 66 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 69 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 71 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.04 72 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.03 -0.02 73 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.03 74 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 76 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.02 77 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.02 78 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 79 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 80 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 81 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 82 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 83 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 84 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 85 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 86 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 87 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 88 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 89 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 90 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 91 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 92 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 93 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 94 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 95 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 96 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 99 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 100 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.05 101 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.08 -0.03 102 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.03 -0.04 103 1 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.09 -0.03 104 1 -0.00 0.00 0.00 -0.01 -0.01 0.02 0.02 0.02 -0.04 105 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 0.04 -0.00 106 1 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.03 0.03 0.10 107 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.01 0.08 108 1 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 -0.05 -0.05 109 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.04 0.02 110 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 111 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 112 1 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.08 0.03 0.04 113 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 114 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.04 -0.04 0.01 115 1 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.04 -0.00 -0.03 116 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 117 1 0.01 0.00 0.01 0.02 0.00 0.02 -0.01 -0.00 0.01 118 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 119 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.05 -0.01 -0.03 120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 121 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 122 1 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.02 0.00 123 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.04 -0.01 124 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 125 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.09 126 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.04 -0.00 127 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 128 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.07 129 1 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.08 0.06 130 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 131 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 132 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 133 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.11 0.03 134 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.03 135 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 136 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 137 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.09 0.05 138 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.09 -0.03 139 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 140 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 141 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 142 1 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 143 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 144 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 145 7 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 146 1 0.06 0.05 -0.03 -0.03 -0.02 0.01 -0.01 -0.00 0.01 147 1 -0.15 -0.02 -0.02 0.07 0.01 0.01 0.03 0.00 0.00 148 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 149 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 150 6 0.00 -0.01 0.00 0.00 0.01 -0.00 0.02 0.05 -0.01 151 1 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.02 -0.01 152 1 0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.09 0.00 153 1 0.01 -0.02 0.02 -0.01 0.02 -0.02 -0.12 0.14 -0.11 154 7 -0.01 0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 155 1 -0.15 -0.02 -0.11 0.04 0.01 0.03 -0.02 -0.01 -0.02 156 1 -0.01 -0.01 0.09 0.00 0.00 -0.03 -0.00 -0.00 0.02 256 257 258 A A A Frequencies -- 1143.9604 1144.9518 1152.5086 Red. masses -- 2.4374 2.6901 2.6151 Frc consts -- 1.8793 2.0778 2.0466 IR Inten -- 20.6578 28.7883 20.6578 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 -0.13 0.05 0.04 -0.05 0.02 -0.00 0.00 0.00 2 1 0.18 -0.09 0.09 0.09 -0.02 0.04 -0.01 -0.01 -0.00 3 6 -0.09 0.14 -0.12 -0.03 0.05 -0.04 0.00 -0.00 0.00 4 1 -0.03 0.24 -0.17 -0.02 0.08 -0.06 0.00 0.00 -0.00 5 6 -0.04 -0.05 0.04 -0.02 -0.02 0.02 0.00 0.00 -0.00 6 1 -0.17 -0.06 0.01 -0.07 -0.03 0.00 0.01 0.00 0.00 7 1 0.21 0.15 0.02 0.09 0.07 0.01 -0.01 -0.01 0.00 8 6 0.00 0.03 -0.03 -0.00 0.01 -0.01 0.00 -0.00 0.00 9 1 0.06 0.30 0.22 0.02 0.13 0.10 -0.01 -0.02 -0.01 10 1 -0.04 -0.24 -0.14 -0.01 -0.08 -0.05 0.00 0.01 0.00 11 16 0.00 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 12 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.02 0.06 0.02 -0.01 0.02 0.01 0.00 -0.00 0.00 14 1 0.03 -0.06 0.07 0.01 -0.03 0.03 -0.00 0.00 -0.00 15 1 -0.03 0.08 -0.03 -0.01 0.03 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 17 8 -0.02 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 18 7 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 19 1 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 21 1 -0.00 -0.01 0.00 0.01 0.03 -0.02 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.01 0.00 -0.01 0.03 -0.01 -0.00 0.00 0.00 24 1 -0.01 -0.00 -0.01 0.04 0.00 0.04 0.00 -0.00 0.00 25 16 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 8 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 28 7 0.02 -0.05 0.05 -0.01 0.02 -0.01 -0.01 0.02 -0.02 29 1 0.01 -0.14 0.09 -0.00 0.04 -0.03 -0.01 0.05 -0.03 30 6 -0.01 0.11 -0.04 0.00 -0.03 0.01 0.00 -0.04 0.02 31 1 -0.05 0.11 -0.03 0.02 -0.03 0.01 0.02 -0.04 0.01 32 6 -0.03 -0.04 0.00 0.01 0.01 -0.00 0.01 0.02 -0.00 33 1 -0.19 -0.05 0.03 0.06 0.01 -0.01 0.08 0.02 -0.01 34 1 0.21 0.00 -0.08 -0.07 -0.00 0.02 -0.07 0.01 0.03 35 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 6 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 37 8 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 7 0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.01 39 1 0.04 -0.02 -0.05 -0.02 0.01 0.02 -0.01 0.01 0.02 40 6 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 41 1 -0.03 0.03 0.04 0.01 -0.01 -0.02 0.01 -0.01 -0.01 42 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 43 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 46 7 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 47 1 -0.02 -0.03 0.00 0.03 0.05 -0.00 0.02 0.04 -0.00 48 6 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 49 1 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.06 0.00 -0.02 50 7 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 51 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 52 1 -0.03 -0.03 0.00 0.04 0.03 -0.00 -0.02 -0.03 0.01 53 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 54 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 55 26 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 56 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 57 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 0.00 -0.02 0.00 58 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.03 59 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 0.01 60 7 0.00 -0.01 -0.02 -0.02 0.07 0.07 0.01 -0.07 0.01 61 6 0.00 -0.01 -0.00 -0.01 0.03 0.01 -0.01 0.04 -0.01 62 6 -0.00 0.02 0.01 0.02 -0.09 -0.06 -0.01 0.06 0.01 63 6 -0.00 0.03 0.00 0.02 -0.12 -0.02 -0.01 0.04 -0.02 64 6 -0.00 0.02 0.00 0.02 -0.09 0.00 0.00 0.00 -0.01 65 6 0.00 -0.02 -0.00 -0.01 0.09 0.01 0.00 -0.03 0.01 66 6 -0.00 -0.01 0.00 0.01 0.06 -0.00 -0.01 -0.04 0.00 67 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.01 68 6 -0.00 -0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.02 0.00 69 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 70 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 71 7 0.00 0.00 -0.02 -0.01 -0.03 0.11 0.01 -0.05 0.05 72 6 0.00 -0.02 0.01 -0.02 0.09 -0.04 -0.00 0.02 -0.03 73 6 0.00 -0.02 0.01 -0.02 0.11 -0.07 -0.00 0.03 -0.02 74 6 0.00 -0.01 0.01 -0.01 0.05 -0.08 -0.01 0.02 -0.02 75 6 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.00 76 6 -0.00 0.02 -0.01 0.01 -0.07 0.04 0.00 -0.02 0.01 77 6 -0.01 0.01 -0.01 0.04 -0.05 0.06 0.01 -0.01 0.00 78 6 0.00 -0.00 0.01 -0.01 0.01 -0.05 -0.00 -0.00 -0.01 79 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.03 0.10 0.03 80 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.02 -0.06 -0.05 81 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.02 -0.06 -0.05 82 6 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.02 -0.06 -0.02 83 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 84 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.04 85 6 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.03 0.02 0.02 86 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 87 7 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.03 0.09 -0.09 88 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 89 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.04 -0.11 0.04 90 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.04 -0.10 0.10 91 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.04 0.02 92 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 0.06 -0.02 93 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.09 -0.02 94 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 0.01 95 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 96 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 97 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 98 1 0.01 -0.01 0.01 0.00 -0.00 0.01 0.07 -0.09 0.16 99 1 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.13 0.12 100 1 0.00 -0.01 -0.03 0.00 -0.00 -0.01 0.05 -0.08 -0.31 101 1 0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.07 -0.05 102 1 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.03 -0.01 -0.07 103 1 -0.00 0.05 -0.02 -0.00 -0.01 0.00 -0.03 0.22 -0.07 104 1 -0.01 -0.02 0.04 0.07 0.08 -0.19 0.02 0.02 -0.05 105 1 0.01 -0.03 0.01 -0.06 0.15 -0.02 -0.01 0.04 -0.00 106 1 0.02 -0.02 -0.07 -0.12 0.10 0.34 -0.03 0.03 0.08 107 1 -0.01 -0.01 -0.08 0.03 0.04 0.34 -0.02 -0.01 -0.11 108 1 0.01 0.05 0.06 -0.05 -0.21 -0.22 0.01 0.09 0.11 109 1 -0.00 0.04 -0.02 0.00 -0.17 0.10 -0.00 0.07 -0.03 110 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.21 0.18 111 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.05 -0.18 -0.12 112 1 -0.04 0.01 0.01 0.01 0.00 0.00 0.07 -0.01 -0.01 113 1 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 114 1 0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 115 1 0.02 0.01 0.01 -0.11 -0.04 -0.05 -0.02 -0.00 -0.01 116 1 -0.02 0.01 -0.02 0.05 -0.01 0.07 0.00 0.00 0.00 117 1 0.03 0.00 0.02 -0.10 -0.01 -0.04 -0.00 -0.00 -0.00 118 1 -0.02 -0.01 -0.01 0.11 0.03 0.06 -0.08 -0.02 -0.04 119 1 0.05 0.01 0.03 -0.19 -0.02 -0.13 0.11 0.01 0.07 120 1 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.04 0.24 -0.01 121 1 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.06 0.02 -0.01 122 1 0.01 0.02 -0.00 -0.08 -0.05 0.01 0.04 0.01 0.00 123 1 -0.02 -0.04 0.01 0.10 0.17 -0.04 -0.05 -0.10 0.02 124 1 -0.01 0.02 -0.00 0.00 -0.01 0.00 -0.08 0.25 -0.04 125 1 -0.01 0.00 0.04 -0.01 0.00 0.04 -0.06 0.04 0.34 126 1 -0.00 -0.00 0.01 0.02 -0.07 -0.04 0.04 -0.16 0.03 127 1 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.05 -0.19 128 1 -0.01 0.01 0.04 -0.00 -0.01 -0.01 -0.01 0.11 0.14 129 1 -0.01 0.04 -0.03 0.03 -0.23 0.19 0.01 -0.10 0.07 130 6 0.01 -0.04 0.04 0.00 -0.02 0.01 0.00 0.00 -0.00 131 8 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 132 6 0.02 0.03 -0.06 0.01 0.01 -0.02 -0.00 -0.00 0.00 133 1 -0.14 0.23 -0.06 -0.05 0.08 -0.02 0.00 -0.00 0.00 134 1 -0.03 -0.08 0.05 -0.01 -0.03 0.02 0.01 -0.00 0.00 135 1 -0.00 -0.02 0.09 -0.00 -0.01 0.03 -0.00 -0.00 -0.00 136 7 0.04 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 137 1 0.00 -0.17 -0.11 0.00 -0.04 -0.03 -0.00 -0.02 -0.00 138 1 -0.15 0.19 0.07 -0.04 0.05 0.02 -0.01 0.01 0.00 139 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 141 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 142 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 143 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 144 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 145 7 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 146 1 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 147 1 0.00 -0.00 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 148 6 0.00 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 149 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 150 6 0.01 0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 151 1 -0.03 -0.01 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 152 1 0.01 -0.05 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 153 1 -0.06 0.07 -0.05 0.02 -0.02 0.02 0.02 -0.02 0.02 154 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 155 1 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 156 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 259 260 261 A A A Frequencies -- 1155.6395 1160.3717 1164.1535 Red. masses -- 1.6012 3.2388 2.0333 Frc consts -- 1.2599 2.5693 1.6235 IR Inten -- 28.1140 4.4091 17.3398 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 0.00 2 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.05 -0.01 3 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.07 0.01 4 1 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.14 -0.02 -0.02 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 6 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.11 -0.04 -0.03 7 1 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.08 0.07 0.02 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 9 1 -0.00 -0.01 -0.00 -0.01 -0.03 -0.02 0.05 0.12 0.08 10 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.00 11 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 15 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 16 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.02 17 8 -0.00 0.00 0.00 -0.01 0.01 0.00 0.08 -0.05 -0.00 18 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 21 1 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 24 1 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 25 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 29 1 0.00 -0.00 -0.00 0.01 -0.05 0.02 0.00 -0.01 0.00 30 6 -0.00 0.00 0.00 -0.00 0.04 -0.02 0.00 0.01 -0.00 31 1 -0.00 0.00 0.00 -0.02 0.04 -0.01 -0.01 0.01 -0.00 32 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.05 -0.02 0.01 -0.01 -0.01 0.00 34 1 0.01 0.00 -0.00 0.04 -0.01 -0.02 0.01 -0.00 -0.00 35 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 37 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 7 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 39 1 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.01 40 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 7 -0.05 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 47 1 -0.23 -0.48 0.03 0.01 0.02 -0.00 -0.01 -0.03 0.00 48 6 0.10 0.01 0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 49 1 0.69 0.00 0.13 -0.01 -0.00 -0.01 0.05 0.00 0.01 50 7 -0.03 -0.07 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 51 6 -0.03 0.15 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 52 1 0.20 0.35 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0.00 -0.00 -0.00 -0.00 152 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 153 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 154 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 155 1 -0.07 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 156 1 0.02 -0.01 0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 268 269 270 A A A Frequencies -- 1208.2030 1217.2859 1217.8315 Red. masses -- 2.3302 1.4203 1.6399 Frc consts -- 2.0042 1.2399 1.4330 IR Inten -- 7.0391 12.2523 10.8359 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 2 1 -0.00 0.00 0.00 -0.03 -0.03 -0.02 0.01 0.01 0.01 3 6 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 4 1 0.01 -0.01 0.01 -0.01 0.04 -0.02 0.00 -0.01 0.01 5 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 7 1 0.01 0.01 -0.01 -0.04 -0.03 0.03 0.01 0.01 -0.01 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.01 0.01 0.01 -0.04 -0.06 -0.04 0.01 0.02 0.01 10 1 -0.01 -0.01 -0.01 0.02 0.03 0.02 -0.01 -0.01 -0.01 11 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 7 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.02 0.05 0.02 0.00 0.01 0.00 0.01 0.01 0.00 22 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.03 0.03 0.06 0.00 0.01 0.01 0.01 0.01 0.01 24 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 25 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 27 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 29 1 0.00 0.01 -0.01 0.01 0.02 -0.01 0.03 0.06 -0.01 30 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.01 31 1 0.01 -0.01 0.00 0.03 0.01 -0.01 0.11 0.05 -0.05 32 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 33 1 -0.00 0.00 0.00 0.04 0.00 -0.01 0.14 0.02 -0.04 34 1 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 35 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.00 -0.04 37 8 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 38 7 0.00 -0.00 0.00 0.02 -0.01 0.01 0.06 -0.03 0.04 39 1 -0.01 0.00 0.01 -0.03 0.02 0.09 -0.10 0.06 0.29 40 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.08 0.01 -0.07 41 1 -0.00 0.00 0.00 -0.04 0.06 0.05 -0.14 0.21 0.16 42 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 0.02 43 1 0.00 0.00 0.00 0.04 0.09 0.10 0.12 0.29 0.32 44 1 -0.00 -0.01 -0.00 -0.06 -0.08 -0.08 -0.19 -0.25 -0.28 45 6 -0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.02 0.10 -0.02 46 7 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 0.01 47 1 -0.00 -0.01 0.00 -0.01 -0.05 0.00 -0.04 -0.17 0.01 48 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 49 1 0.01 -0.00 0.00 -0.07 -0.00 -0.01 -0.24 -0.00 -0.05 50 7 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 51 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.05 -0.01 0.01 52 1 0.01 0.01 0.00 0.05 0.03 0.01 0.15 0.07 0.02 53 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 54 8 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.04 55 26 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 0.00 -0.01 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 57 6 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 58 6 -0.01 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 6 0.00 -0.00 -0.03 -0.00 0.01 0.00 0.00 -0.00 -0.00 60 7 -0.00 0.01 -0.03 -0.02 0.07 0.02 0.01 -0.02 -0.00 61 6 0.00 -0.01 -0.03 0.01 -0.05 -0.05 -0.00 0.02 0.02 62 6 0.00 -0.04 0.01 0.02 -0.01 -0.04 -0.01 0.01 0.01 63 6 -0.00 0.00 0.03 0.00 -0.03 -0.05 -0.00 0.01 0.02 64 6 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 65 6 -0.00 -0.00 -0.02 0.00 0.02 0.03 -0.00 -0.01 -0.01 66 6 0.00 0.02 -0.00 -0.06 0.00 0.05 0.02 -0.00 -0.02 67 6 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 68 6 -0.00 0.01 -0.00 -0.01 -0.05 0.00 0.00 0.02 -0.00 69 8 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 70 8 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 71 7 0.03 -0.08 -0.04 0.00 0.00 -0.01 -0.00 0.00 0.00 72 6 -0.00 -0.03 0.05 0.00 -0.00 0.01 -0.00 0.00 -0.00 73 6 -0.02 0.02 0.07 -0.00 0.01 -0.00 0.00 -0.00 0.00 74 6 -0.02 0.07 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 75 6 -0.00 0.04 -0.08 -0.00 -0.00 0.01 -0.00 0.00 -0.00 76 6 0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 6 0.01 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 6 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 7 0.00 -0.05 0.10 0.00 -0.01 0.00 -0.00 0.00 -0.00 80 6 -0.02 0.06 0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 81 6 -0.02 0.08 -0.03 0.00 0.00 -0.01 0.00 -0.00 0.00 82 6 0.01 0.00 -0.08 0.00 -0.01 -0.01 -0.00 0.00 0.00 83 6 0.03 -0.07 -0.04 -0.00 0.01 0.00 -0.00 0.00 0.00 84 6 0.01 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 85 6 -0.02 0.02 0.06 -0.01 0.00 0.00 0.00 -0.01 -0.00 86 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 87 7 -0.02 0.06 0.02 0.01 -0.02 0.00 -0.00 0.01 -0.00 88 6 -0.01 0.03 -0.04 -0.00 0.01 -0.01 0.00 -0.00 0.01 89 6 0.01 -0.03 -0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 90 6 0.05 -0.03 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 91 6 0.01 -0.04 0.05 -0.01 0.02 0.01 0.00 -0.01 -0.01 92 6 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 93 6 -0.05 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 94 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 95 6 0.03 -0.03 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 96 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 8 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 98 1 0.00 -0.01 0.07 0.01 -0.01 0.01 -0.00 0.00 -0.01 99 1 0.00 -0.02 0.05 -0.00 -0.01 0.01 -0.00 0.00 -0.01 100 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 101 1 0.02 -0.08 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 102 1 0.01 -0.07 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 103 1 0.02 -0.05 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 104 1 0.01 0.01 -0.08 0.00 0.01 -0.01 -0.00 -0.00 0.00 105 1 0.01 0.01 -0.05 -0.00 0.01 -0.00 0.00 -0.00 0.00 106 1 0.00 -0.01 -0.05 -0.00 0.00 0.02 0.00 -0.00 -0.00 107 1 0.01 -0.01 -0.02 -0.00 0.01 0.07 0.00 -0.00 -0.02 108 1 0.00 -0.02 -0.04 -0.02 -0.00 0.03 0.01 0.00 -0.01 109 1 -0.00 -0.01 -0.02 0.00 -0.01 0.04 -0.00 0.00 -0.01 110 1 -0.11 -0.34 -0.23 -0.00 -0.02 -0.01 0.00 0.01 0.01 111 1 0.08 0.47 0.30 0.00 -0.01 -0.01 -0.00 -0.00 0.00 112 1 0.04 0.02 0.04 0.00 0.00 0.00 -0.02 0.00 -0.00 113 1 -0.06 0.02 0.04 0.00 -0.00 0.00 0.01 -0.00 -0.00 114 1 0.08 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 115 1 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 116 1 0.04 -0.02 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 117 1 -0.06 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 118 1 0.07 0.02 0.03 -0.43 -0.11 -0.14 0.15 0.04 0.05 119 1 -0.04 -0.01 -0.01 0.48 0.13 0.22 -0.17 -0.04 -0.08 120 1 0.04 0.40 -0.04 -0.00 -0.01 0.00 0.00 -0.00 -0.00 121 1 0.05 0.16 -0.06 0.01 0.05 -0.01 -0.00 -0.02 0.00 122 1 0.03 0.05 -0.01 0.15 0.49 -0.08 -0.05 -0.17 0.03 123 1 -0.01 0.01 0.00 0.04 -0.07 -0.05 -0.02 0.02 0.02 124 1 -0.05 0.14 -0.06 0.01 -0.02 0.01 -0.00 0.00 -0.00 125 1 -0.02 0.04 0.04 0.01 -0.00 -0.03 -0.00 0.00 0.01 126 1 -0.00 0.03 0.02 -0.02 0.06 -0.01 0.00 -0.02 0.00 127 1 0.01 -0.03 -0.05 -0.06 0.02 0.22 0.02 -0.01 -0.07 128 1 -0.09 0.08 0.15 0.01 0.03 0.04 0.02 -0.01 -0.01 129 1 0.10 -0.09 0.09 -0.01 -0.03 0.02 0.00 0.01 -0.01 130 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 131 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 132 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 133 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 134 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 135 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 136 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 137 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 138 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.01 0.00 139 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 140 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 141 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 143 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 144 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 145 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 146 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 147 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 149 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 150 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 151 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 152 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 153 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 154 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 0.03 -0.03 155 1 -0.00 -0.00 -0.00 -0.05 -0.01 -0.05 -0.18 -0.04 -0.16 156 1 0.00 -0.00 0.00 0.03 -0.01 0.07 0.09 -0.03 0.22 271 272 273 A A A Frequencies -- 1230.8054 1231.4411 1231.6666 Red. masses -- 1.5077 1.3217 1.4078 Frc consts -- 1.3457 1.1809 1.2583 IR Inten -- 3.2196 8.4268 1.7791 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.06 0.05 0.02 -0.01 0.01 0.00 2 1 -0.00 -0.00 0.00 -0.13 -0.09 0.12 -0.01 -0.01 0.01 3 6 0.00 -0.00 -0.00 0.09 -0.04 -0.01 0.01 -0.00 -0.00 4 1 0.00 -0.00 0.00 0.09 -0.32 0.20 0.01 -0.03 0.02 5 6 -0.00 0.00 -0.00 -0.06 0.01 -0.03 -0.01 0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.15 -0.12 0.04 -0.02 -0.01 0.00 7 1 0.00 0.00 -0.00 0.31 0.23 -0.18 0.03 0.02 -0.02 8 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.29 0.48 0.31 0.03 0.05 0.03 10 1 -0.00 -0.00 -0.00 -0.14 -0.23 -0.17 -0.01 -0.02 -0.02 11 16 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.02 0.05 0.01 -0.00 0.01 0.00 14 1 0.00 -0.00 0.00 0.01 -0.04 0.03 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.06 -0.02 -0.00 0.01 -0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 18 7 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.00 0.08 19 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.07 0.20 0.08 20 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.04 -0.03 -0.12 21 1 -0.02 -0.05 -0.02 -0.02 -0.05 -0.02 0.23 0.50 0.20 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 1 -0.03 -0.03 -0.06 -0.03 -0.03 -0.05 0.26 0.30 0.54 24 1 0.01 0.01 0.02 0.00 0.01 0.02 -0.05 -0.13 -0.21 25 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 27 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 28 7 0.08 -0.01 0.07 -0.00 0.00 -0.00 0.01 -0.00 0.01 29 1 0.10 0.21 0.01 -0.00 -0.00 -0.00 0.01 0.02 0.00 30 6 -0.11 -0.02 -0.08 0.00 0.00 0.00 -0.01 -0.00 -0.01 31 1 0.26 0.36 -0.34 -0.00 -0.00 0.00 0.02 0.03 -0.03 32 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.62 0.14 -0.19 -0.01 -0.00 0.00 0.06 0.01 -0.02 34 1 -0.22 -0.08 0.05 0.00 0.00 -0.00 -0.02 -0.01 0.00 35 16 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 6 0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 37 8 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 7 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 0.00 -0.02 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.01 40 6 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 41 1 0.01 -0.05 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.01 42 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 1 -0.02 -0.06 -0.07 0.00 0.00 0.00 -0.01 -0.01 -0.02 44 1 0.03 0.04 0.05 -0.00 -0.00 -0.00 0.01 0.01 0.01 45 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 7 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 48 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 49 1 0.06 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 50 7 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 51 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 1 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 53 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 55 26 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 56 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 59 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 7 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 61 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 62 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 66 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 67 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 69 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 8 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 71 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 72 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 73 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 74 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 75 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 76 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 78 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 79 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 80 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 81 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 82 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 84 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 85 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 6 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 87 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 88 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 90 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 91 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 92 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 93 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 95 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 96 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 97 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 98 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 99 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 100 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 101 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 102 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 103 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 104 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 105 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 106 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 107 1 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 108 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 109 1 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 110 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 0.00 111 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 112 1 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 113 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 114 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 115 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 116 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 117 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.02 118 1 -0.01 -0.00 -0.00 -0.05 -0.02 -0.03 -0.00 -0.00 -0.00 119 1 0.01 0.00 0.00 0.06 0.02 0.03 0.00 0.00 0.00 120 1 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 121 1 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 0.00 122 1 0.00 0.01 -0.00 0.03 0.07 -0.01 0.00 0.00 -0.00 123 1 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 124 1 -0.00 0.01 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0.01 -0.00 -0.01 0.01 0.01 0.08 -0.10 143 1 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.03 -0.05 0.02 144 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.05 145 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 146 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 147 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.07 -0.01 0.00 148 6 -0.01 -0.05 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 149 8 -0.04 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 150 6 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 151 1 -0.06 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 152 1 0.02 -0.07 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 153 1 -0.10 0.10 -0.06 0.00 -0.00 0.00 -0.01 0.01 -0.01 154 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 155 1 0.03 0.01 0.03 -0.00 -0.00 -0.00 0.01 0.00 0.01 156 1 -0.02 0.01 -0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 274 275 276 A A A Frequencies -- 1239.0509 1245.5789 1255.4559 Red. masses -- 1.6261 1.5179 1.3517 Frc consts -- 1.4708 1.3875 1.2552 IR Inten -- 10.2814 27.2484 51.2508 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 7 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 19 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 20 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 21 1 -0.01 -0.01 -0.01 0.01 -0.01 0.04 0.03 -0.02 0.10 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 23 1 -0.01 -0.00 -0.02 0.01 -0.02 0.01 0.01 -0.03 0.01 24 1 -0.01 -0.01 -0.01 0.03 0.04 0.07 0.07 0.09 0.15 25 16 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 27 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 29 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 30 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 31 1 0.02 0.00 -0.01 -0.02 -0.01 0.01 0.04 -0.03 0.01 32 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 33 1 0.03 0.00 -0.01 -0.03 -0.00 0.01 0.06 -0.01 -0.01 34 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.10 0.02 -0.03 35 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 36 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 8 0.00 -0.00 0.00 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1 0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 121 1 -0.00 -0.00 0.00 0.01 -0.03 0.01 0.00 -0.02 0.00 122 1 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 123 1 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.00 124 1 0.01 -0.01 0.00 -0.04 0.13 -0.03 -0.02 0.07 -0.02 125 1 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 126 1 0.01 -0.02 0.01 -0.01 0.04 -0.01 -0.01 0.02 -0.00 127 1 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 128 1 0.08 0.07 0.08 0.06 -0.01 -0.01 0.11 0.06 0.06 129 1 -0.03 -0.02 -0.00 -0.16 -0.12 0.02 -0.10 -0.08 0.01 130 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 131 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 132 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 133 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 134 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 135 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 136 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 137 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 138 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0.01 -0.00 0.02 -0.04 0.01 -0.10 0.07 -0.02 0.17 283 284 285 A A A Frequencies -- 1282.6187 1294.3349 1296.8450 Red. masses -- 2.3555 1.4860 1.9895 Frc consts -- 2.2831 1.4667 1.9714 IR Inten -- 21.7546 8.1899 68.7274 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 10 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 11 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 7 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.08 -0.02 19 1 -0.00 -0.11 0.01 0.00 0.01 -0.00 0.01 -0.59 0.01 20 6 0.02 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.06 21 1 -0.07 -0.01 -0.19 0.00 -0.01 0.02 0.10 0.01 0.12 22 6 -0.00 0.01 0.03 0.00 -0.00 0.00 -0.03 -0.01 -0.04 23 1 -0.00 0.04 0.02 -0.01 -0.01 -0.02 0.15 0.17 0.32 24 1 -0.08 -0.12 -0.21 0.00 0.01 0.01 0.11 0.10 0.19 25 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.03 0.02 -0.01 27 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 28 7 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 29 1 -0.01 -0.03 0.01 0.01 0.07 -0.03 0.01 0.10 -0.04 30 6 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 31 1 0.01 -0.02 0.00 0.05 0.01 -0.01 0.06 0.01 -0.01 32 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 33 1 0.06 0.00 -0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.01 34 1 0.07 0.01 -0.02 0.06 0.02 -0.01 0.07 0.03 -0.02 35 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 37 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.02 -0.01 -0.04 0.02 -0.02 -0.04 0.02 -0.01 -0.05 40 6 -0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.00 0.00 41 1 0.01 -0.02 -0.02 -0.17 -0.26 -0.17 0.09 0.03 -0.02 42 6 0.00 -0.00 0.00 0.04 -0.00 0.01 -0.00 -0.00 -0.00 43 1 -0.02 -0.02 -0.01 -0.08 -0.09 -0.03 -0.01 -0.01 -0.00 44 1 0.01 0.01 0.00 0.07 0.11 -0.02 0.02 0.02 0.02 45 6 -0.00 0.01 -0.00 -0.08 -0.00 -0.02 0.00 0.01 0.00 46 7 -0.00 0.00 -0.00 -0.05 0.01 -0.01 0.00 0.00 -0.00 47 1 -0.01 -0.03 0.00 -0.12 -0.16 0.00 -0.01 -0.02 0.00 48 6 0.01 0.00 0.00 0.07 0.06 0.00 -0.00 0.00 -0.00 49 1 -0.05 0.01 -0.01 -0.50 0.08 -0.11 -0.03 0.00 -0.01 50 7 0.01 -0.01 0.00 0.08 -0.03 0.02 0.00 -0.01 0.00 51 6 -0.00 -0.00 -0.00 -0.04 -0.08 0.01 0.00 0.00 -0.00 52 1 0.04 0.03 0.01 0.55 0.38 0.04 -0.00 -0.00 -0.00 53 6 -0.00 -0.00 -0.00 0.02 0.03 0.03 -0.01 -0.01 -0.01 54 8 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 55 26 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 57 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 58 6 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 59 6 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 60 7 -0.01 0.06 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 61 6 0.02 -0.08 -0.02 -0.00 0.00 0.00 -0.01 0.03 0.03 62 6 -0.00 0.01 0.02 0.00 0.00 -0.00 0.00 -0.02 -0.03 63 6 -0.01 0.08 0.02 0.00 -0.00 -0.00 0.01 -0.03 -0.02 64 6 0.01 -0.08 0.03 -0.00 0.00 -0.00 -0.01 0.03 0.02 65 6 0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 66 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 67 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 68 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 69 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 70 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 71 7 -0.01 0.05 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 72 6 0.02 -0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 73 6 -0.01 0.07 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.02 74 6 -0.00 0.02 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.01 75 6 0.01 -0.06 0.06 -0.00 0.00 -0.00 -0.01 0.01 0.01 76 6 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 77 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 78 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 79 7 -0.02 0.05 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 80 6 0.02 -0.07 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 81 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 82 6 -0.02 0.08 0.02 0.00 -0.00 0.00 -0.00 0.00 0.01 83 6 0.02 -0.08 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.01 84 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 85 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 86 6 -0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 87 7 -0.01 0.05 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.02 88 6 0.02 -0.07 0.03 -0.00 0.00 0.00 0.00 -0.01 0.03 89 6 -0.02 0.07 -0.06 0.00 -0.00 0.00 -0.00 0.01 -0.01 90 6 0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.03 91 6 0.01 -0.05 0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.03 92 6 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 94 6 -0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.03 95 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 96 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 98 1 -0.04 0.03 -0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 99 1 0.01 0.06 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 100 1 -0.02 0.02 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.01 101 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 102 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 103 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.01 104 1 0.03 0.03 -0.04 -0.00 -0.00 0.00 -0.01 -0.01 0.00 105 1 -0.02 0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 106 1 -0.02 0.02 0.09 0.00 -0.00 -0.01 0.01 -0.00 -0.02 107 1 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.01 0.02 108 1 0.03 0.06 0.05 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 109 1 -0.00 0.06 -0.05 0.00 -0.00 0.00 0.00 -0.01 0.02 110 1 0.01 0.13 0.09 -0.00 -0.00 -0.00 0.00 0.15 0.09 111 1 0.00 0.07 0.07 -0.00 -0.00 -0.00 0.01 0.09 0.09 112 1 -0.12 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 113 1 0.06 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 114 1 0.02 -0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 115 1 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.02 0.01 0.00 116 1 0.02 0.01 0.04 -0.00 0.00 -0.00 -0.01 0.01 -0.01 117 1 -0.00 0.00 0.04 0.00 0.00 -0.00 0.02 0.00 0.00 118 1 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.06 0.02 0.04 119 1 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.07 0.02 0.04 120 1 -0.01 0.04 -0.02 0.00 0.00 -0.00 -0.02 -0.02 -0.01 121 1 0.02 -0.06 0.01 0.00 -0.00 0.00 0.04 -0.01 0.01 122 1 -0.02 -0.05 0.01 0.00 0.00 -0.00 0.02 0.09 -0.02 123 1 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.02 -0.09 -0.00 124 1 -0.14 0.47 -0.10 0.00 -0.02 0.00 -0.01 0.02 -0.01 125 1 0.01 0.02 -0.04 0.00 0.00 0.00 0.01 -0.02 -0.08 126 1 -0.12 0.45 -0.11 0.01 -0.02 0.01 0.03 -0.10 0.02 127 1 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.03 -0.03 -0.16 128 1 0.28 0.06 0.06 -0.02 -0.01 -0.01 0.01 -0.01 -0.02 129 1 0.18 0.03 0.05 -0.01 -0.00 -0.00 -0.04 -0.04 0.01 130 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 131 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 132 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 133 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 134 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 135 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 136 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 137 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 138 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 139 6 0.00 0.03 -0.00 -0.00 -0.00 0.00 0.01 0.21 -0.02 140 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.06 141 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 142 1 -0.01 -0.02 0.03 0.00 0.00 -0.00 -0.05 -0.18 0.26 143 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.02 0.02 144 1 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.03 0.01 0.19 145 7 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 146 1 0.03 0.02 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.01 147 1 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 148 6 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.00 -0.03 0.01 149 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 150 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 151 1 0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.00 -0.00 152 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 153 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.03 0.02 0.00 154 7 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 155 1 0.00 0.00 0.00 0.04 0.01 0.04 -0.01 -0.00 -0.01 156 1 -0.00 0.00 -0.00 -0.07 0.01 -0.17 0.02 -0.00 0.04 286 287 288 A A A Frequencies -- 1298.1087 1301.7888 1302.8430 Red. masses -- 2.0618 1.3459 1.8083 Frc consts -- 2.0470 1.3438 1.8084 IR Inten -- 49.3572 25.1854 103.8307 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 1 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.02 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.02 0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 7 0.00 -0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 19 1 0.00 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-0.00 0.00 133 1 0.02 -0.03 0.00 0.08 -0.15 0.01 0.00 -0.01 0.00 134 1 0.03 -0.01 0.01 0.04 -0.01 0.01 0.00 -0.00 0.00 135 1 0.00 -0.02 -0.01 0.01 -0.06 -0.04 0.00 -0.00 -0.00 136 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 137 1 -0.00 0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 138 1 0.00 -0.00 -0.00 0.01 -0.04 -0.01 -0.00 0.00 -0.00 139 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 140 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 141 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 142 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 143 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 144 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 145 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 146 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 147 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 148 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.02 149 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 150 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 151 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.01 0.01 152 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 153 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.04 0.02 154 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 155 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 156 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.01 0.12 292 293 294 A A A Frequencies -- 1326.4192 1332.6117 1336.4089 Red. masses -- 1.3715 1.6624 2.1472 Frc consts -- 1.4217 1.7394 2.2595 IR Inten -- 43.5349 32.7262 77.0341 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.03 -0.04 0.00 -0.01 0.01 -0.00 -0.04 0.05 2 1 -0.03 0.13 -0.18 0.01 -0.00 0.00 0.07 -0.08 0.15 3 6 0.02 -0.06 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.03 4 1 0.17 0.20 -0.12 -0.01 0.03 -0.03 -0.00 0.13 -0.06 5 6 -0.04 0.02 0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.01 6 1 -0.10 -0.11 0.12 0.01 0.00 0.01 0.07 0.03 0.01 7 1 0.17 0.11 -0.09 -0.01 -0.00 -0.00 -0.03 -0.01 0.01 8 6 -0.02 -0.05 -0.06 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 9 1 0.01 0.22 0.21 0.01 0.03 0.02 0.04 0.04 0.02 10 1 0.30 0.57 0.38 0.01 0.02 0.01 -0.00 -0.01 -0.01 11 16 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.02 0.09 -0.07 -0.00 0.00 -0.00 -0.00 0.01 -0.01 14 1 -0.05 0.03 -0.07 -0.00 0.00 -0.00 -0.01 0.00 -0.01 15 1 -0.05 0.07 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.04 17 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 18 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 20 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 -0.00 -0.04 21 1 -0.00 0.00 0.00 -0.01 -0.01 -0.04 0.08 0.05 0.19 22 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.03 23 1 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.07 -0.09 -0.18 24 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.08 -0.04 -0.09 25 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 27 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 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0.00 -0.01 0.03 -0.01 0.03 -0.01 65 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 66 6 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.04 67 6 0.01 0.01 0.01 0.01 -0.00 0.01 0.06 0.02 0.04 68 6 0.03 -0.00 0.01 0.02 -0.00 0.01 0.10 -0.00 0.05 69 8 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.04 70 8 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.08 -0.00 0.01 71 7 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 72 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.01 73 6 0.00 -0.01 0.01 -0.00 0.02 -0.04 0.00 -0.05 0.08 74 6 -0.00 0.00 -0.01 0.01 -0.03 0.03 -0.01 0.04 -0.05 75 6 -0.00 0.00 0.01 -0.00 0.03 -0.02 0.00 -0.02 0.04 76 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.02 77 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 -0.00 78 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 79 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 80 6 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 81 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.05 -0.02 82 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.03 83 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.01 84 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.01 85 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 86 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 87 7 0.00 0.00 -0.00 0.01 -0.02 -0.02 0.00 -0.00 0.01 88 6 0.00 -0.00 0.01 -0.01 0.02 0.04 0.00 -0.00 -0.01 89 6 -0.00 0.00 -0.01 -0.02 0.04 -0.02 -0.00 0.01 -0.00 90 6 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.00 0.02 91 6 -0.00 0.00 0.01 -0.01 0.03 0.02 0.00 -0.01 -0.02 92 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 93 6 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.01 -0.01 -0.00 94 6 -0.00 0.01 0.01 -0.03 0.04 -0.01 0.00 -0.00 -0.01 95 6 0.00 0.00 0.00 0.04 -0.04 -0.07 -0.00 -0.01 -0.01 96 8 -0.00 -0.00 -0.00 0.03 0.03 0.01 0.00 0.01 0.00 97 8 0.00 0.00 -0.00 -0.06 -0.01 0.03 -0.00 -0.00 0.00 98 1 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.01 99 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 -0.00 100 1 0.00 0.00 0.01 -0.01 0.01 0.06 -0.00 0.00 0.01 101 1 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-0.08 -0.02 -0.03 -0.02 -0.00 -0.01 -0.35 -0.09 -0.14 120 1 0.01 0.03 -0.01 0.20 0.48 0.11 0.01 -0.02 0.03 121 1 -0.01 -0.05 0.01 0.29 0.55 -0.10 0.04 0.16 -0.03 122 1 0.05 0.06 -0.01 -0.03 -0.04 0.00 0.07 0.02 -0.02 123 1 -0.03 -0.05 0.00 -0.08 -0.11 0.03 -0.21 -0.19 0.07 124 1 -0.01 0.02 -0.00 0.02 -0.06 0.00 -0.03 0.10 -0.02 125 1 0.01 -0.01 -0.04 -0.02 0.01 0.09 0.03 -0.02 -0.14 126 1 0.02 -0.07 0.02 -0.01 0.06 -0.02 0.05 -0.19 0.05 127 1 0.01 -0.01 -0.03 0.02 -0.02 -0.10 -0.03 0.03 0.16 128 1 0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.14 -0.06 -0.10 129 1 0.03 -0.01 0.02 -0.13 0.10 -0.13 0.22 -0.16 0.23 130 6 0.01 -0.06 0.07 -0.00 0.01 -0.01 -0.02 0.09 -0.09 131 8 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 132 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.02 133 1 -0.07 0.12 -0.00 0.01 -0.01 0.00 0.09 -0.15 0.01 134 1 -0.04 0.01 -0.02 0.01 -0.00 0.00 0.05 -0.02 0.02 135 1 -0.01 0.06 0.03 0.00 -0.01 -0.01 0.02 -0.08 -0.03 136 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 137 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.02 138 1 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.06 0.09 0.04 139 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 140 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 141 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 142 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 143 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 144 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 145 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 146 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 147 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 148 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 149 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 150 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 151 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 152 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 153 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 154 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 156 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 295 296 297 A A A Frequencies -- 1337.8683 1339.6157 1347.5415 Red. masses -- 1.9079 1.6263 1.6325 Frc consts -- 2.0120 1.7195 1.7466 IR Inten -- 37.7310 148.7780 51.1035 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.03 -0.00 -0.01 0.01 -0.01 0.05 -0.03 2 1 -0.04 0.05 -0.09 0.00 -0.01 0.01 -0.00 0.10 -0.06 3 6 0.01 -0.00 -0.02 0.00 -0.00 0.01 -0.01 0.01 -0.07 4 1 0.01 -0.12 0.07 -0.01 0.03 -0.03 0.27 -0.28 0.35 5 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 6 1 -0.05 -0.02 -0.01 0.01 0.00 0.01 -0.18 -0.09 -0.03 7 1 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.18 0.12 0.04 8 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.02 0.06 0.03 9 1 -0.04 -0.06 -0.04 0.01 0.03 0.02 -0.21 -0.31 -0.21 10 1 -0.02 -0.03 -0.02 0.01 0.02 0.02 -0.07 -0.15 -0.10 11 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 13 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.09 0.05 14 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.04 -0.02 0.07 15 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.06 -0.08 0.03 16 6 0.01 0.03 0.03 -0.00 -0.01 -0.01 0.01 0.03 0.03 17 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 18 7 0.01 -0.02 0.01 0.01 -0.04 0.01 -0.00 0.00 0.00 19 1 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 20 6 -0.04 0.00 -0.06 -0.06 0.01 -0.10 0.00 -0.00 0.00 21 1 0.15 0.08 0.34 0.21 0.12 0.49 -0.00 0.00 -0.00 22 6 0.04 0.02 0.04 0.06 0.03 0.07 -0.00 0.00 -0.00 23 1 -0.13 -0.15 -0.31 -0.19 -0.21 -0.45 0.00 0.00 0.00 24 1 -0.14 -0.06 -0.16 -0.21 -0.11 -0.26 0.00 -0.00 -0.00 25 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.01 0.01 0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 27 8 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.00 28 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 1 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 1 -0.03 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 37 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 39 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 45 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 0.01 -0.00 0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 50 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 26 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 56 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 57 6 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 58 6 -0.00 0.00 0.02 0.00 -0.00 -0.02 0.00 0.00 -0.00 59 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 60 7 0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.01 61 6 -0.01 0.03 -0.02 0.00 -0.02 0.03 0.01 -0.02 -0.00 62 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.03 0.01 63 6 -0.01 0.02 0.03 -0.00 0.01 -0.01 0.01 -0.05 -0.03 64 6 0.00 0.00 -0.05 0.00 -0.02 0.03 -0.00 0.01 0.02 65 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 66 6 -0.01 -0.03 0.02 0.01 0.02 0.00 0.03 0.04 -0.03 67 6 -0.04 -0.00 -0.03 0.01 -0.00 0.00 0.04 -0.00 0.02 68 6 -0.08 0.00 -0.04 0.01 -0.00 0.01 0.04 -0.01 0.03 69 8 -0.01 0.00 0.03 0.00 -0.00 -0.01 0.01 -0.00 -0.02 70 8 0.06 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.01 71 7 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 72 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 73 6 0.00 -0.03 0.04 -0.00 0.03 -0.05 -0.00 -0.01 0.02 74 6 -0.01 0.03 -0.03 0.01 -0.03 0.04 0.00 0.00 -0.00 75 6 0.00 -0.03 0.03 -0.00 0.02 -0.03 -0.00 -0.00 0.00 76 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 77 6 -0.02 0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 78 6 0.01 -0.02 -0.02 -0.00 0.02 0.01 0.00 -0.00 -0.00 79 7 -0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.00 80 6 -0.00 0.02 -0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 81 6 0.02 -0.05 -0.02 -0.02 0.05 0.02 -0.00 0.01 0.00 82 6 -0.01 0.03 0.03 0.01 -0.03 -0.02 0.00 0.00 -0.00 83 6 0.01 -0.03 -0.02 -0.01 0.03 0.02 -0.00 -0.00 0.01 84 6 -0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 85 6 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 86 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 87 7 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 88 6 -0.00 0.01 -0.02 -0.00 -0.00 0.02 0.00 -0.00 0.00 89 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.01 90 6 0.00 0.00 0.03 0.00 -0.00 -0.02 0.00 -0.01 0.01 91 6 0.00 -0.00 -0.04 -0.00 0.01 0.03 -0.00 0.00 0.01 92 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 93 6 -0.01 -0.05 -0.00 0.01 0.02 0.00 0.00 0.01 -0.00 94 6 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 95 6 0.02 -0.03 -0.04 -0.01 0.01 0.02 -0.00 0.00 0.00 96 8 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 97 8 -0.04 -0.00 0.02 0.02 0.00 -0.01 0.00 0.00 -0.00 98 1 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.01 -0.00 0.01 99 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 100 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.02 101 1 -0.02 0.02 -0.01 0.02 -0.01 0.01 0.00 -0.00 0.00 102 1 0.01 0.03 -0.02 -0.01 -0.03 0.02 -0.00 -0.01 0.00 103 1 -0.00 0.05 -0.01 0.01 -0.06 0.02 0.00 -0.01 0.00 104 1 -0.02 -0.01 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 105 1 0.02 -0.03 -0.02 -0.03 0.03 0.02 0.01 -0.01 -0.01 106 1 0.02 -0.01 -0.05 -0.03 0.02 0.07 0.01 -0.00 -0.01 107 1 -0.00 -0.00 -0.04 -0.00 -0.00 0.01 0.01 0.00 0.06 108 1 0.01 -0.00 -0.02 0.00 0.01 0.01 -0.02 -0.01 0.00 109 1 -0.01 0.01 -0.03 0.00 0.01 0.01 0.01 -0.02 0.05 110 1 0.06 0.08 0.04 -0.03 -0.04 -0.02 -0.00 -0.01 -0.01 111 1 -0.02 -0.05 -0.04 0.00 0.01 0.01 0.00 0.00 -0.00 112 1 -0.04 0.02 0.01 0.04 -0.02 -0.01 0.00 -0.00 -0.00 113 1 0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.00 0.00 -0.00 114 1 0.03 -0.04 0.00 -0.03 0.04 -0.00 -0.00 0.00 -0.00 115 1 -0.05 0.00 -0.05 0.01 -0.01 0.03 -0.00 0.00 -0.01 116 1 0.02 0.03 0.05 0.00 -0.03 -0.03 0.00 0.01 0.01 117 1 0.02 0.01 0.07 -0.03 -0.01 -0.06 0.00 0.00 0.01 118 1 0.22 0.08 0.09 -0.07 -0.02 -0.01 -0.24 -0.09 -0.09 119 1 0.16 0.04 0.07 0.02 0.01 0.00 -0.11 -0.01 -0.06 120 1 0.06 0.08 0.07 -0.03 -0.01 -0.04 -0.01 -0.02 -0.01 121 1 0.11 0.28 -0.05 -0.05 -0.17 0.03 -0.02 -0.00 0.00 122 1 0.02 0.00 0.02 -0.05 -0.02 -0.00 -0.12 -0.14 -0.00 123 1 0.20 0.22 -0.07 -0.07 -0.09 0.03 -0.24 -0.21 0.10 124 1 -0.01 0.04 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.01 125 1 0.02 -0.01 -0.07 -0.02 0.02 0.11 0.00 0.00 0.00 126 1 0.02 -0.08 0.03 -0.03 0.12 -0.04 0.00 -0.01 -0.00 127 1 -0.03 0.02 0.16 0.03 -0.02 -0.16 -0.00 0.00 0.01 128 1 0.13 -0.07 -0.10 -0.14 0.06 0.10 -0.02 0.01 0.02 129 1 0.17 -0.14 0.18 -0.11 0.10 -0.13 0.02 -0.02 0.03 130 6 0.01 -0.06 0.06 -0.00 0.01 -0.01 0.02 -0.09 0.09 131 8 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 132 6 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.02 133 1 -0.07 0.11 -0.01 0.01 -0.02 0.00 -0.10 0.17 -0.00 134 1 -0.04 0.02 -0.02 0.01 -0.00 0.00 -0.07 0.04 -0.04 135 1 -0.01 0.06 0.02 0.00 -0.01 -0.01 -0.02 0.11 0.03 136 7 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 137 1 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.01 0.02 -0.01 138 1 0.04 -0.07 -0.03 -0.01 0.01 0.01 0.05 -0.09 -0.04 139 6 -0.00 0.03 -0.00 -0.00 0.05 -0.00 0.00 -0.00 -0.00 140 8 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 141 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 142 1 -0.01 -0.03 0.04 -0.01 -0.04 0.06 0.00 0.00 -0.00 143 1 0.01 -0.02 0.01 0.02 -0.02 0.01 -0.00 0.00 -0.00 144 1 -0.01 -0.01 0.03 -0.01 -0.01 0.05 0.00 0.00 -0.00 145 7 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 146 1 -0.03 -0.02 0.01 -0.04 -0.03 0.02 0.00 0.00 -0.00 147 1 0.03 0.01 0.01 0.04 0.01 0.01 -0.00 -0.00 -0.00 148 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 149 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 150 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 151 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 152 1 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 153 1 0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 154 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 156 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 298 299 300 A A A Frequencies -- 1348.3818 1351.6761 1353.1235 Red. masses -- 1.3698 1.3861 2.1610 Frc consts -- 1.4673 1.4921 2.3312 IR Inten -- 20.6016 23.1323 11.7531 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 2 1 0.00 -0.00 0.00 0.03 0.03 0.02 -0.01 -0.02 -0.01 3 6 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.00 0.01 4 1 -0.00 -0.00 0.00 0.10 -0.07 0.12 -0.06 0.04 -0.07 5 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 6 1 0.00 0.00 -0.00 -0.04 -0.02 -0.01 0.02 0.01 0.01 7 1 -0.00 -0.00 0.00 0.04 0.03 0.02 -0.02 -0.02 -0.01 8 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 -0.01 -0.01 9 1 0.00 -0.00 -0.00 -0.05 -0.10 -0.07 0.03 0.05 0.04 10 1 -0.00 -0.00 -0.00 -0.02 -0.06 -0.03 0.02 0.03 0.02 11 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.01 -0.04 0.02 -0.00 0.02 -0.01 14 1 -0.00 0.00 -0.00 0.02 -0.01 0.03 -0.01 0.01 -0.02 15 1 -0.00 0.00 -0.00 0.02 -0.03 0.01 -0.01 0.02 -0.01 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 18 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 19 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 21 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.04 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.03 25 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 7 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.01 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 30 6 -0.11 0.01 0.04 -0.00 0.00 0.00 -0.01 0.00 0.00 31 1 0.63 0.06 -0.17 0.01 -0.00 -0.00 0.07 -0.00 -0.01 32 6 0.09 0.01 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.01 33 1 -0.57 -0.10 0.13 -0.01 -0.01 0.00 -0.05 -0.02 0.02 34 1 -0.29 0.02 0.14 0.00 0.00 -0.00 -0.02 0.00 0.01 35 16 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 37 8 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 38 7 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 0.07 -0.03 -0.11 0.00 -0.00 -0.00 0.01 -0.00 -0.01 40 6 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 0.08 -0.06 -0.11 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 42 6 0.02 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.05 -0.08 -0.09 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 45 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 7 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 1 0.04 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 50 7 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 0.02 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 53 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 55 26 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 57 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 58 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 59 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 60 7 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 61 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 62 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.00 0.01 63 6 -0.00 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.02 -0.01 64 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 65 6 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 66 6 -0.00 -0.00 -0.00 -0.07 -0.10 0.00 0.02 0.03 0.00 67 6 0.00 0.00 0.00 0.02 0.05 0.03 -0.01 -0.02 -0.01 68 6 0.00 0.00 -0.00 0.04 0.01 0.01 -0.02 -0.00 -0.01 69 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 70 8 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.02 0.00 -0.00 71 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.05 0.01 72 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.07 73 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.10 74 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 -0.02 75 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.08 0.02 76 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 77 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.04 -0.03 78 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.02 79 7 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.04 80 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.05 -0.03 81 6 0.00 -0.01 -0.01 -0.01 0.03 0.01 -0.04 0.12 0.07 82 6 -0.00 0.01 0.01 0.01 -0.02 -0.02 0.02 -0.05 -0.06 83 6 0.00 -0.00 -0.01 -0.01 0.03 0.03 -0.02 0.05 0.08 84 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 85 6 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.05 86 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.03 0.04 87 7 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.00 88 6 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.02 -0.05 -0.02 89 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.04 90 6 0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.01 0.04 -0.04 91 6 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 92 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 93 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.04 0.01 94 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 95 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 96 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 97 8 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 98 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.05 99 1 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.05 100 1 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.05 101 1 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.06 -0.03 0.03 102 1 0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.04 -0.07 0.06 103 1 0.01 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.17 0.05 104 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.05 105 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.05 -0.05 106 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.04 -0.10 107 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 108 1 0.00 -0.00 -0.00 0.02 0.02 0.02 -0.01 -0.01 -0.00 109 1 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.00 -0.01 0.02 110 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.03 0.06 0.03 111 1 0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.05 -0.02 112 1 -0.02 0.00 -0.00 0.03 -0.02 -0.01 0.09 -0.05 -0.03 113 1 0.03 -0.02 -0.00 -0.02 0.02 -0.02 -0.06 0.07 -0.07 114 1 0.01 -0.02 0.00 -0.03 0.04 -0.00 -0.10 0.11 -0.01 115 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.02 -0.06 116 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.06 0.07 117 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.11 118 1 0.00 0.00 -0.00 0.17 0.05 -0.03 -0.03 -0.01 0.02 119 1 -0.01 -0.00 -0.00 -0.44 -0.17 -0.11 0.16 0.06 0.04 120 1 -0.00 -0.01 -0.00 0.03 0.07 0.01 0.05 0.10 0.04 121 1 -0.01 0.00 -0.00 0.03 -0.04 0.01 0.09 0.02 -0.01 122 1 0.01 0.01 -0.00 0.51 0.47 -0.02 -0.16 -0.17 0.01 123 1 0.01 0.01 -0.00 0.23 0.14 -0.15 -0.05 -0.02 0.04 124 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 125 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 0.12 126 1 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 127 1 -0.00 0.00 0.01 0.01 -0.00 -0.04 -0.01 0.01 0.00 128 1 0.11 0.02 0.00 -0.13 0.08 0.12 -0.39 0.24 0.37 129 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.26 -0.25 0.30 130 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 131 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 132 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 133 1 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 134 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 135 1 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 136 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 137 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 138 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 140 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 141 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 142 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 143 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 144 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 145 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 146 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 147 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 0.00 0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 149 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 150 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 151 1 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 152 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 153 1 0.05 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 154 7 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 156 1 0.01 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 301 302 303 A A A Frequencies -- 1368.7116 1370.1094 1371.2626 Red. masses -- 1.6758 1.9690 1.3001 Frc consts -- 1.8497 2.1777 1.4403 IR Inten -- 10.4842 16.8638 21.6472 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 4 1 0.00 0.00 -0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 0.05 0.04 -0.01 -0.01 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 13 1 0.00 -0.01 0.00 0.01 -0.04 0.03 -0.00 0.00 -0.00 14 1 0.00 -0.00 0.01 0.02 -0.02 0.04 -0.00 0.00 -0.01 15 1 0.00 -0.00 0.00 0.03 -0.04 0.01 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 7 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 19 1 0.01 0.03 -0.00 -0.01 -0.03 0.00 -0.03 -0.10 0.01 20 6 0.00 0.03 -0.01 0.00 -0.03 0.02 -0.01 -0.12 0.05 21 1 0.02 -0.23 0.07 -0.03 0.21 -0.10 -0.10 0.81 -0.32 22 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.03 0.03 -0.01 23 1 0.03 0.07 0.07 -0.00 -0.04 -0.02 -0.08 -0.20 -0.21 24 1 -0.01 -0.03 -0.03 0.02 0.04 0.05 0.05 0.11 0.14 25 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 27 8 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 28 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 29 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.19 -0.05 0.07 -0.01 0.00 0.00 -0.04 0.00 0.01 32 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 0.12 0.04 -0.03 0.00 0.01 -0.00 0.02 0.00 -0.01 34 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 35 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 6 0.08 -0.05 -0.08 0.00 -0.00 -0.00 0.02 -0.01 -0.01 37 8 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 38 7 -0.03 0.03 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.00 39 1 -0.09 0.06 0.10 -0.00 0.00 -0.00 -0.02 0.01 0.02 40 6 -0.05 0.01 0.08 -0.00 0.00 0.00 -0.01 0.00 0.02 41 1 0.51 -0.17 -0.40 0.01 -0.00 -0.01 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0.00 -0.00 0.00 151 1 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 152 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 153 1 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 154 7 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 155 1 -0.01 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 156 1 0.05 -0.00 0.17 -0.00 0.00 -0.00 0.01 -0.00 0.04 304 305 306 A A A Frequencies -- 1375.4898 1377.5118 1378.9470 Red. masses -- 1.5137 2.5872 1.4886 Frc consts -- 1.6873 2.8925 1.6677 IR Inten -- 21.8824 44.7159 65.1933 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.01 2 1 -0.00 0.03 -0.05 -0.02 0.01 -0.01 -0.04 0.00 -0.03 3 6 0.07 -0.06 0.05 -0.03 0.05 -0.02 -0.00 0.02 0.01 4 1 -0.18 0.25 -0.37 0.24 -0.20 0.36 0.18 0.01 0.14 5 6 -0.06 -0.03 0.01 0.02 0.01 -0.01 0.01 0.01 0.00 6 1 -0.20 -0.13 0.04 0.17 0.12 -0.04 0.05 0.07 -0.02 7 1 0.47 0.34 -0.08 -0.24 -0.17 0.05 -0.07 -0.07 -0.04 8 6 0.02 0.06 0.02 -0.00 -0.03 -0.01 -0.02 -0.03 -0.02 9 1 -0.19 -0.25 -0.18 0.08 0.11 0.08 0.10 0.14 0.09 10 1 0.02 -0.05 -0.01 -0.03 -0.01 -0.02 0.05 0.07 0.06 11 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.02 0.03 -0.02 0.02 -0.03 0.02 -0.05 0.07 -0.06 13 1 0.03 -0.15 0.11 -0.03 0.15 -0.11 0.06 -0.38 0.28 14 1 0.07 -0.05 0.14 -0.08 0.06 -0.15 0.27 -0.18 0.42 15 1 0.12 -0.14 0.05 -0.12 0.14 -0.05 0.32 -0.35 0.13 16 6 0.00 -0.00 -0.00 -0.03 -0.07 -0.07 -0.03 -0.10 -0.10 17 8 -0.01 0.00 -0.00 0.02 0.00 0.01 0.02 0.00 0.01 18 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.00 0.02 -0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 25 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 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0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 156 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 307 308 309 A A A Frequencies -- 1379.7392 1380.8926 1381.7494 Red. masses -- 2.4405 1.5365 2.9411 Frc consts -- 2.7373 1.7262 3.3084 IR Inten -- 90.5952 15.1149 33.6618 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 2 1 0.03 -0.03 0.05 -0.00 0.00 -0.00 0.05 -0.02 0.07 3 6 -0.04 -0.01 -0.04 0.00 0.00 0.00 -0.05 -0.01 -0.05 4 1 -0.09 -0.03 -0.05 0.01 0.00 0.00 -0.09 -0.05 -0.04 5 6 0.04 0.04 0.01 -0.00 -0.00 -0.00 0.04 0.04 0.00 6 1 -0.08 -0.05 0.03 0.01 0.00 -0.00 -0.08 -0.07 0.04 7 1 -0.24 -0.18 0.02 0.01 0.01 -0.00 -0.23 -0.16 0.04 8 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.03 -0.01 9 1 0.13 0.19 0.12 -0.01 -0.01 -0.01 0.09 0.14 0.09 10 1 0.06 0.10 0.08 -0.00 -0.01 -0.00 0.03 0.08 0.06 11 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.04 0.05 -0.05 0.00 -0.00 0.00 -0.02 0.02 -0.02 13 1 0.04 -0.27 0.20 -0.00 0.01 -0.01 0.02 -0.13 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87 7 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 88 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 89 6 -0.01 0.03 -0.04 -0.00 0.00 -0.01 0.01 -0.05 0.10 90 6 0.02 -0.03 0.05 0.00 -0.00 0.01 -0.03 0.09 -0.12 91 6 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.02 -0.07 0.03 92 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 93 6 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 94 6 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.01 0.01 0.01 95 6 -0.06 0.09 0.12 -0.00 0.00 0.00 0.04 -0.06 -0.08 96 8 -0.05 -0.07 -0.03 -0.00 -0.00 -0.00 0.03 0.05 0.02 97 8 0.09 0.01 -0.05 0.00 0.00 -0.00 -0.06 -0.01 0.03 98 1 -0.03 -0.01 0.04 -0.00 -0.00 0.01 0.07 0.01 -0.11 99 1 0.02 0.02 0.05 0.00 0.00 0.01 -0.04 -0.04 -0.12 100 1 -0.02 0.03 0.09 -0.00 0.00 0.01 0.04 -0.07 -0.19 101 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 102 1 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 103 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 104 1 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 105 1 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 106 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 107 1 0.00 0.00 0.06 0.00 0.00 0.00 -0.03 -0.00 -0.09 108 1 -0.02 0.01 0.02 -0.00 -0.00 0.00 0.04 -0.01 -0.03 109 1 0.01 -0.01 0.05 0.00 -0.00 0.00 -0.01 0.05 -0.08 110 1 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.03 111 1 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 112 1 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.02 0.01 113 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.03 114 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 -0.00 115 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 116 1 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 117 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 118 1 0.03 0.01 0.01 0.01 0.00 0.00 -0.18 -0.08 -0.10 119 1 -0.09 -0.05 -0.02 0.01 -0.00 0.00 -0.08 0.02 -0.06 120 1 0.01 0.09 -0.01 -0.00 -0.00 -0.00 0.03 0.04 0.04 121 1 0.04 0.29 -0.04 -0.00 0.02 -0.00 0.07 -0.30 0.05 122 1 0.07 -0.03 0.02 0.00 -0.00 0.00 -0.07 0.10 -0.05 123 1 0.07 0.08 -0.03 0.01 0.01 -0.00 -0.20 -0.18 0.09 124 1 -0.03 0.09 -0.02 -0.00 0.00 -0.00 0.04 -0.13 0.04 125 1 0.01 -0.01 -0.05 -0.00 0.00 0.00 -0.01 0.00 0.03 126 1 0.02 -0.08 0.02 0.00 -0.00 -0.00 -0.02 0.09 -0.01 127 1 -0.01 0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.06 128 1 -0.04 0.03 0.05 -0.02 0.01 0.01 0.11 -0.07 -0.12 129 1 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.03 0.03 -0.04 130 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.02 -0.02 131 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 132 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 133 1 0.04 -0.04 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 134 1 0.06 -0.03 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.01 135 1 0.01 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 136 7 -0.01 -0.05 -0.05 0.00 0.00 0.00 -0.01 -0.06 -0.05 137 1 -0.00 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.06 138 1 0.16 -0.25 -0.12 -0.01 0.02 0.01 0.18 -0.27 -0.13 139 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 140 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 141 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 142 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 143 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 144 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 145 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 146 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 147 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 148 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 149 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 150 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 151 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 152 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 153 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 154 7 0.00 0.00 0.00 0.03 0.03 0.02 0.00 0.00 0.00 155 1 -0.00 0.00 0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 156 1 0.00 -0.00 0.00 0.09 -0.02 0.26 0.01 -0.00 0.02 310 311 312 A A A Frequencies -- 1384.8682 1396.8675 1399.9789 Red. masses -- 1.2785 3.4393 5.9157 Frc consts -- 1.4446 3.9539 6.8313 IR Inten -- 14.0701 11.2939 15.4429 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 2 1 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 3 6 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.01 0.00 0.01 4 1 -0.00 -0.00 -0.00 -0.02 0.03 -0.03 -0.00 0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 6 1 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.01 0.02 -0.01 7 1 -0.01 -0.01 0.00 0.05 0.03 -0.03 0.03 0.02 -0.01 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.04 10 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 -0.02 11 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 14 1 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.02 0.02 -0.03 15 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 0.02 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 17 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.01 0.03 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 25 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 27 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 7 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 -0.01 -0.06 0.08 -0.00 0.01 0.00 -0.00 -0.00 0.00 30 6 0.03 -0.11 0.05 0.00 -0.01 0.00 -0.00 -0.00 0.00 31 1 -0.28 0.83 -0.30 -0.01 0.03 -0.01 -0.00 0.00 -0.00 32 6 -0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.17 -0.12 0.07 -0.02 0.01 0.00 0.01 -0.01 0.00 34 1 0.17 0.07 -0.06 0.01 0.01 0.00 0.00 -0.01 -0.01 35 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 37 8 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 7 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.03 0.00 0.04 0.01 -0.00 -0.01 0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 41 1 -0.03 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.00 0.00 42 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 -0.03 -0.05 -0.04 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 44 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 45 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 46 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 48 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 49 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 50 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 1 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 53 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 26 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 6 -0.00 0.00 0.00 -0.01 0.04 -0.02 -0.00 0.02 -0.01 57 6 0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.00 -0.00 0.06 58 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.07 0.01 59 6 -0.00 0.00 0.00 -0.01 0.04 -0.01 0.02 -0.05 -0.03 60 7 0.00 -0.00 0.00 -0.01 0.05 -0.01 -0.02 0.09 0.08 61 6 -0.00 0.00 -0.00 0.03 -0.14 -0.03 0.03 -0.11 -0.08 62 6 0.00 -0.01 -0.00 -0.03 0.17 0.10 -0.00 -0.01 0.06 63 6 -0.00 0.01 0.01 0.02 -0.11 -0.12 -0.02 0.13 0.06 64 6 0.00 -0.00 -0.00 -0.00 -0.01 0.07 0.04 -0.13 -0.15 65 6 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.01 -0.03 -0.02 66 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.01 0.01 -0.01 67 6 0.00 -0.00 0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 68 6 0.00 -0.00 0.00 -0.07 0.00 -0.04 -0.02 -0.00 -0.01 69 8 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.01 70 8 -0.00 -0.00 0.00 0.05 0.00 -0.01 0.01 0.00 -0.00 71 7 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.05 0.09 72 6 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.01 0.10 -0.14 73 6 -0.00 0.00 -0.00 0.01 -0.05 0.07 0.02 -0.09 0.05 74 6 0.00 -0.00 0.00 -0.01 0.05 -0.02 -0.01 -0.02 0.10 75 6 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.01 0.08 -0.10 76 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 77 6 -0.00 0.00 -0.00 0.03 -0.04 0.03 -0.04 0.06 -0.05 78 6 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 79 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.13 -0.02 80 6 -0.00 0.00 -0.00 -0.01 0.02 0.05 -0.06 0.21 0.03 81 6 0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.03 -0.08 -0.10 82 6 -0.00 0.00 0.00 0.02 -0.04 -0.04 0.01 -0.06 0.05 83 6 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.05 0.15 0.02 84 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.02 85 6 0.00 0.00 -0.00 -0.04 0.03 0.07 0.00 0.00 -0.01 86 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.01 0.00 0.01 87 7 -0.00 0.00 0.00 -0.01 0.04 -0.03 -0.00 0.04 -0.12 88 6 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.06 0.21 89 6 0.00 -0.00 0.01 0.01 -0.04 0.12 -0.03 0.10 -0.14 90 6 -0.00 0.01 -0.01 -0.02 0.07 -0.13 0.02 -0.04 -0.03 91 6 0.00 -0.00 0.00 0.02 -0.08 0.09 0.00 -0.03 0.13 92 6 -0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 93 6 0.00 -0.00 0.00 0.00 -0.03 0.03 0.00 0.01 0.00 94 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 95 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 96 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 97 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 98 1 0.00 0.00 -0.01 0.08 0.02 -0.14 -0.10 0.01 0.11 99 1 -0.00 -0.00 -0.01 -0.05 -0.04 -0.16 0.05 0.09 0.12 100 1 0.00 -0.00 -0.01 0.05 -0.08 -0.21 -0.04 0.07 0.20 101 1 0.01 -0.00 0.01 -0.01 -0.00 -0.02 -0.10 0.07 -0.04 102 1 -0.00 -0.01 0.00 0.01 -0.00 -0.02 0.06 0.11 -0.08 103 1 0.01 -0.00 0.00 0.00 0.01 0.00 -0.02 0.17 -0.07 104 1 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.04 -0.04 0.01 105 1 -0.00 0.00 0.00 0.05 -0.05 -0.04 0.03 -0.09 0.01 106 1 -0.00 0.00 0.00 0.04 -0.03 -0.08 0.04 -0.01 -0.04 107 1 -0.00 0.00 -0.01 0.03 -0.01 0.22 -0.05 0.00 -0.07 108 1 0.00 -0.00 -0.00 -0.08 0.06 0.10 0.06 0.03 -0.01 109 1 -0.00 0.00 -0.01 0.05 -0.05 0.19 -0.01 0.09 -0.09 110 1 -0.00 0.00 0.00 -0.02 0.05 0.03 0.00 -0.04 -0.02 111 1 -0.00 -0.00 0.00 -0.03 -0.06 0.02 0.01 -0.00 -0.02 112 1 0.01 -0.00 -0.00 -0.04 0.05 0.04 0.05 -0.01 -0.03 113 1 0.00 -0.00 -0.00 0.03 -0.04 0.08 0.03 -0.02 -0.03 114 1 0.01 0.00 0.00 0.05 -0.06 -0.01 0.03 0.00 0.01 115 1 -0.00 0.00 -0.00 0.03 -0.03 0.05 0.00 0.03 -0.04 116 1 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.06 0.06 117 1 -0.00 -0.00 0.00 -0.01 0.01 -0.04 0.04 0.01 0.08 118 1 -0.01 -0.00 -0.01 0.08 0.04 0.06 -0.06 -0.03 -0.05 119 1 -0.00 0.00 -0.00 -0.05 -0.05 0.01 -0.04 0.02 -0.04 120 1 0.00 0.00 0.00 0.05 0.12 0.03 -0.03 0.06 -0.08 121 1 0.01 -0.01 0.00 0.11 -0.19 0.03 -0.08 -0.07 0.02 122 1 -0.01 0.01 -0.00 0.07 -0.22 0.09 -0.07 -0.05 -0.01 123 1 -0.01 -0.01 0.01 0.13 0.11 -0.07 -0.05 0.04 0.05 124 1 0.00 -0.00 0.00 0.04 -0.10 0.02 0.04 -0.12 -0.01 125 1 -0.00 0.00 0.01 0.01 -0.01 -0.09 -0.02 -0.03 0.19 126 1 0.00 -0.00 0.00 -0.03 0.06 -0.01 0.01 -0.07 0.07 127 1 -0.00 0.00 0.00 0.00 0.04 -0.05 0.00 0.01 -0.08 128 1 -0.00 0.00 0.00 0.26 -0.20 -0.30 -0.02 -0.01 -0.02 129 1 0.00 -0.00 0.01 -0.13 0.16 -0.18 0.19 -0.27 0.28 130 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 131 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 132 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 133 1 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 134 1 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.00 -0.00 0.00 135 1 -0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.00 136 7 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 137 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 138 1 0.01 -0.01 -0.00 -0.03 0.05 0.02 -0.02 0.03 0.02 139 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 140 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 141 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 142 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 143 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 144 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 145 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 146 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 147 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 148 6 -0.01 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 149 8 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 150 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 151 1 0.05 -0.06 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 152 1 0.01 -0.05 0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 153 1 0.07 -0.05 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 154 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 156 1 0.01 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 313 314 315 A A A Frequencies -- 1410.7352 1415.2861 1418.7794 Red. masses -- 3.3751 2.8004 1.9175 Frc consts -- 3.9576 3.3049 2.2741 IR Inten -- 1.1413 80.5450 112.0081 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 5 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.02 -0.02 0.01 7 1 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 11 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 15 1 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 7 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 19 1 -0.00 0.02 0.00 0.00 0.03 -0.00 0.01 0.13 -0.01 20 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.04 -0.02 21 1 -0.04 -0.02 -0.06 -0.03 -0.03 -0.05 -0.09 -0.09 -0.14 22 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 23 1 0.02 0.03 0.03 0.03 0.02 0.06 0.03 0.05 0.07 24 1 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.01 25 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 -0.00 0.03 0.06 -0.00 0.02 0.19 -0.00 0.08 27 8 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.03 28 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 0.02 -0.02 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.00 0.00 34 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 8 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 7 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 39 1 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.00 40 6 0.03 -0.02 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.01 41 1 -0.02 0.10 0.14 0.03 -0.00 -0.02 0.08 0.07 0.03 42 6 -0.05 -0.11 -0.03 0.01 0.02 0.00 0.01 0.02 0.01 43 1 -0.18 -0.17 -0.04 0.04 0.03 0.00 0.02 0.00 -0.02 44 1 0.25 0.38 0.32 -0.04 -0.06 -0.05 -0.04 -0.05 -0.05 45 6 -0.02 0.26 -0.04 0.00 -0.04 0.01 -0.00 -0.03 0.00 46 7 0.10 -0.00 0.02 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 47 1 -0.03 -0.36 0.05 0.00 0.06 -0.01 0.01 0.04 -0.01 48 6 0.02 -0.19 0.03 -0.00 0.03 -0.01 -0.00 0.02 -0.00 49 1 0.21 -0.23 0.08 -0.02 0.04 -0.01 -0.01 0.02 -0.01 50 7 -0.08 0.18 -0.05 0.01 -0.03 0.01 0.01 -0.02 0.00 51 6 -0.04 -0.13 0.01 0.01 0.02 -0.00 0.01 0.01 -0.00 52 1 0.26 0.11 0.04 -0.05 -0.02 -0.01 -0.03 -0.01 -0.00 53 6 0.03 0.03 0.03 -0.00 -0.00 0.00 0.02 0.02 0.02 54 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 26 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 57 6 0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.00 0.01 0.00 58 6 0.00 -0.00 -0.01 0.02 -0.03 -0.04 -0.00 0.00 0.00 59 6 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 60 7 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 61 6 0.00 -0.01 -0.01 0.01 -0.04 -0.04 -0.00 0.00 0.01 62 6 -0.00 0.01 0.01 -0.01 0.06 0.03 0.00 -0.01 -0.00 63 6 0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.00 0.01 0.00 64 6 -0.00 0.01 -0.01 -0.01 0.03 -0.01 0.00 -0.01 0.00 65 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 66 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.01 67 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.01 68 6 -0.01 -0.00 -0.01 -0.04 -0.00 -0.02 0.03 0.00 0.02 69 8 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.01 70 8 0.01 0.00 -0.00 0.03 0.00 -0.00 -0.02 -0.00 0.00 71 7 0.00 -0.00 -0.02 0.02 -0.02 -0.08 -0.00 -0.00 0.01 72 6 -0.01 0.00 0.03 -0.03 0.02 0.16 0.00 -0.00 -0.03 73 6 -0.00 0.01 -0.01 -0.01 0.09 -0.10 0.00 -0.01 0.02 74 6 0.00 -0.02 0.01 0.03 -0.13 0.10 -0.00 0.02 -0.01 75 6 -0.00 0.01 0.01 -0.02 0.06 0.02 0.00 -0.00 -0.01 76 6 0.00 -0.00 -0.00 0.01 -0.03 -0.02 -0.00 0.00 -0.00 77 6 -0.01 0.01 -0.01 -0.06 0.09 -0.07 0.00 -0.01 0.01 78 6 0.01 -0.00 0.00 0.05 -0.03 0.01 -0.01 0.00 -0.00 79 7 0.00 0.00 0.01 0.01 -0.03 0.02 -0.00 0.01 -0.01 80 6 0.00 -0.01 -0.01 -0.01 0.04 -0.03 0.00 -0.01 0.01 81 6 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 82 6 -0.00 0.00 -0.00 -0.01 0.02 0.04 0.00 -0.01 -0.01 83 6 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.01 84 6 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 85 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.01 86 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 87 7 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 88 6 -0.00 0.01 -0.00 0.00 0.01 -0.05 -0.00 -0.00 0.01 89 6 0.00 -0.01 0.01 0.01 -0.03 0.05 -0.00 0.00 -0.00 90 6 -0.00 0.01 -0.01 -0.02 0.04 -0.06 0.00 -0.01 0.01 91 6 0.00 -0.01 0.01 0.02 -0.05 0.04 -0.00 0.01 -0.01 92 6 -0.00 0.00 0.00 -0.01 0.01 0.03 0.00 -0.00 -0.01 93 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 94 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 96 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 0.02 0.00 -0.02 0.07 0.03 -0.15 -0.01 -0.01 0.02 99 1 -0.01 -0.01 -0.03 -0.06 -0.02 -0.16 0.01 0.00 0.03 100 1 0.01 -0.01 -0.03 0.05 -0.09 -0.19 -0.01 0.01 0.03 101 1 0.01 -0.01 0.01 -0.04 0.05 0.01 0.02 -0.03 -0.00 102 1 -0.01 -0.01 0.01 0.02 0.07 0.00 -0.01 -0.04 0.00 103 1 0.00 -0.01 0.00 -0.02 0.06 -0.04 0.01 -0.04 0.02 104 1 0.01 -0.00 0.03 0.08 0.01 0.19 -0.01 -0.00 -0.02 105 1 -0.02 0.01 0.03 -0.15 0.10 0.16 0.02 -0.02 -0.01 106 1 -0.02 0.02 0.04 -0.10 0.11 0.23 0.02 -0.01 -0.02 107 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 108 1 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 109 1 0.00 -0.01 0.01 0.00 -0.03 0.03 -0.00 0.00 -0.01 110 1 -0.00 0.00 0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 111 1 -0.00 -0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 112 1 -0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.01 0.01 113 1 -0.00 0.00 0.00 0.02 -0.02 -0.03 -0.01 0.01 0.02 114 1 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.01 -0.00 -0.01 115 1 -0.01 0.01 -0.01 -0.12 0.08 -0.11 0.02 -0.01 0.01 116 1 -0.01 0.02 -0.00 -0.07 0.13 -0.05 0.01 -0.01 0.01 117 1 -0.01 -0.01 0.00 -0.07 -0.06 0.00 0.01 0.01 0.00 118 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 0.02 0.02 119 1 -0.01 -0.01 -0.00 -0.06 -0.03 -0.02 0.06 0.01 0.02 120 1 0.01 0.01 0.01 0.03 0.02 0.04 -0.00 -0.00 -0.01 121 1 0.01 -0.02 0.00 0.07 -0.08 0.01 -0.01 0.01 -0.00 122 1 0.00 -0.02 0.01 0.02 -0.07 0.02 -0.01 0.00 -0.00 123 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.03 0.03 -0.01 124 1 0.01 -0.02 0.01 -0.03 0.09 -0.01 0.00 -0.01 -0.00 125 1 -0.00 0.00 0.01 -0.01 -0.01 0.12 0.01 -0.00 -0.04 126 1 0.02 -0.08 0.01 0.07 -0.26 0.03 -0.01 0.04 -0.00 127 1 0.00 0.01 0.01 -0.01 0.03 0.09 0.00 -0.00 -0.00 128 1 0.00 -0.00 -0.00 -0.06 0.04 0.06 0.03 -0.03 -0.04 129 1 0.03 -0.03 0.04 0.24 -0.30 0.34 -0.02 0.04 -0.04 130 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 131 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 132 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 133 1 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 134 1 0.00 -0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.01 135 1 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 136 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 137 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 138 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 139 6 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 140 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 141 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.09 -0.07 142 1 0.01 -0.02 0.03 0.01 -0.03 0.04 0.17 -0.24 0.34 143 1 0.01 -0.03 0.01 0.02 -0.04 0.02 0.14 -0.39 0.14 144 1 -0.01 -0.02 0.02 -0.02 -0.03 0.03 -0.19 -0.38 0.25 145 7 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 -0.09 -0.00 -0.02 146 1 -0.12 -0.05 0.07 -0.10 -0.04 0.05 -0.32 -0.15 0.17 147 1 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 148 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 149 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 150 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 151 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.00 152 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.04 153 1 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 154 7 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 155 1 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 156 1 -0.03 0.00 -0.09 0.00 0.00 0.01 -0.02 0.00 -0.05 316 317 318 A A A Frequencies -- 1420.3369 1421.1276 1421.8788 Red. masses -- 2.3660 2.0618 1.8390 Frc consts -- 2.8122 2.4534 2.1906 IR Inten -- 145.3442 30.4120 65.2894 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 2 1 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 3 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 0.08 0.01 0.03 0.05 0.03 0.01 -0.01 -0.00 -0.00 5 6 0.03 0.03 -0.01 0.02 0.02 -0.01 -0.00 -0.00 0.00 6 1 -0.16 -0.16 0.06 -0.14 -0.13 0.05 0.02 0.02 -0.01 7 1 -0.09 -0.04 0.05 -0.07 -0.04 0.03 0.01 0.00 -0.01 8 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 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0.00 -0.01 91 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 92 6 0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.01 93 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 95 6 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.00 0.00 0.00 96 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 97 8 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 98 1 -0.05 -0.03 0.12 0.00 -0.00 -0.00 0.01 0.01 -0.02 99 1 0.04 0.01 0.12 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 100 1 -0.04 0.06 0.12 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 101 1 -0.19 0.32 0.06 0.01 -0.01 -0.00 -0.02 0.03 0.01 102 1 0.04 0.37 0.08 -0.00 -0.02 -0.00 0.00 0.04 0.02 103 1 -0.11 0.26 -0.20 0.00 -0.01 0.01 -0.02 0.02 -0.02 104 1 0.02 -0.02 0.10 0.00 -0.00 0.00 -0.01 0.03 -0.09 105 1 -0.05 -0.01 0.08 -0.00 0.00 -0.00 0.03 0.01 -0.05 106 1 -0.01 0.06 0.09 -0.00 -0.00 -0.00 0.01 -0.04 -0.05 107 1 0.03 0.01 -0.10 0.00 -0.00 0.00 0.01 0.00 -0.03 108 1 0.02 -0.06 -0.06 0.00 0.00 0.00 0.01 -0.02 -0.02 109 1 -0.03 -0.03 -0.07 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 110 1 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 111 1 0.00 -0.00 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 112 1 0.24 0.03 -0.08 -0.02 -0.00 0.01 0.01 0.00 -0.00 113 1 0.20 -0.20 -0.04 -0.01 0.01 0.00 0.01 -0.01 0.00 114 1 0.26 -0.08 0.06 -0.02 0.00 -0.00 0.01 -0.00 0.00 115 1 -0.06 -0.00 -0.00 -0.04 0.01 -0.01 0.50 -0.09 0.18 116 1 -0.03 -0.02 -0.08 -0.02 0.01 -0.04 0.25 -0.13 0.50 117 1 -0.05 -0.03 -0.06 -0.03 -0.02 -0.02 0.42 0.21 0.30 118 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 119 1 0.00 0.00 -0.00 -0.06 -0.00 -0.03 -0.00 -0.00 0.00 120 1 -0.01 0.02 -0.03 0.01 0.03 -0.01 0.00 0.01 0.00 121 1 -0.02 -0.01 0.01 0.00 0.02 -0.00 0.00 -0.01 0.00 122 1 -0.02 -0.02 -0.00 0.02 0.01 -0.00 -0.00 -0.01 0.00 123 1 -0.01 0.03 0.01 -0.02 -0.03 0.01 0.00 0.01 0.00 124 1 0.04 -0.12 0.02 -0.00 0.01 -0.00 0.01 -0.02 0.00 125 1 -0.04 0.05 0.13 -0.00 -0.00 0.00 -0.00 0.00 0.01 126 1 0.06 -0.24 0.06 -0.00 0.02 -0.00 0.02 -0.10 0.02 127 1 -0.01 0.01 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.01 128 1 0.08 -0.08 -0.11 -0.00 0.00 0.01 0.01 -0.01 -0.02 129 1 -0.07 0.12 -0.12 0.00 -0.00 0.00 -0.01 -0.01 0.02 130 6 -0.00 0.00 -0.00 -0.01 0.05 -0.04 -0.00 0.00 -0.00 131 8 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 132 6 0.00 -0.01 0.00 0.07 -0.13 0.05 0.00 -0.01 0.00 133 1 -0.02 0.02 0.00 -0.32 0.34 0.04 -0.02 0.02 0.00 134 1 -0.02 0.02 -0.02 -0.30 0.34 -0.34 -0.02 0.02 -0.02 135 1 -0.00 0.03 -0.01 -0.03 0.60 -0.12 -0.00 0.04 -0.01 136 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 137 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 138 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 139 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 140 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 141 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 142 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 143 1 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 144 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 145 7 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 146 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 147 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 148 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 149 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 150 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 151 1 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 152 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 153 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 154 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 155 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 156 1 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 325 326 327 A A A Frequencies -- 1434.0604 1436.1851 1436.7455 Red. masses -- 1.6247 1.6028 1.5063 Frc consts -- 1.9686 1.9478 1.8319 IR Inten -- 2.1213 2.8875 1.2155 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 -0.03 -0.02 0.01 0.01 0.01 -0.00 -0.02 -0.02 0.00 7 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.01 10 1 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.02 -0.01 11 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 14 1 -0.00 0.01 -0.03 -0.00 0.01 -0.02 -0.00 0.01 -0.02 15 1 0.01 0.03 0.01 -0.00 0.02 0.00 0.01 0.02 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 24 1 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 25 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 27 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 29 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 -0.00 0.00 34 1 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 35 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 1 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 42 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 46 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 50 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 26 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 56 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 57 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 58 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 59 6 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 60 7 -0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.00 0.02 -0.00 61 6 0.00 -0.00 0.03 -0.01 0.03 0.02 0.01 -0.03 0.03 62 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.00 63 6 -0.01 0.03 0.01 -0.00 0.01 0.01 -0.01 0.03 0.00 64 6 0.01 -0.04 0.02 -0.00 -0.00 0.03 0.01 -0.03 -0.01 65 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 66 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 68 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 69 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 71 7 0.01 -0.04 0.03 -0.00 -0.01 0.02 0.01 -0.03 0.02 72 6 0.00 0.02 -0.06 0.00 -0.00 -0.03 0.00 0.02 -0.05 73 6 0.01 -0.03 0.00 -0.00 0.01 -0.02 0.01 -0.05 0.04 74 6 -0.00 -0.02 0.04 0.01 -0.03 0.04 -0.01 0.03 -0.00 75 6 -0.03 0.10 -0.01 -0.01 0.04 -0.03 -0.01 0.05 0.00 76 6 -0.00 0.00 -0.00 -0.01 -0.00 0.07 0.01 0.00 -0.11 77 6 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.01 -0.00 0.01 78 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.00 -0.01 79 7 -0.01 0.03 -0.02 0.00 -0.00 -0.04 -0.01 0.02 0.01 80 6 0.01 -0.06 0.04 -0.00 -0.01 0.04 0.01 -0.04 0.01 81 6 -0.01 0.03 0.00 -0.01 0.03 0.01 -0.00 0.00 0.01 82 6 0.00 -0.00 -0.02 0.01 -0.03 -0.05 -0.01 0.03 0.00 83 6 0.01 -0.03 0.03 -0.01 0.00 0.08 0.01 -0.03 -0.03 84 6 -0.00 -0.00 0.00 0.03 -0.09 0.01 0.02 -0.05 0.01 85 6 0.00 -0.00 0.01 -0.02 0.01 0.04 0.01 -0.01 -0.01 86 6 -0.11 0.04 0.01 0.05 -0.00 -0.02 0.05 -0.02 -0.00 87 7 0.00 -0.01 0.02 -0.00 0.00 0.02 0.01 -0.02 0.01 88 6 -0.00 0.02 -0.04 0.01 -0.02 -0.03 -0.01 0.03 -0.03 89 6 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.01 90 6 0.00 -0.00 0.01 0.00 -0.02 0.03 -0.00 0.00 -0.00 91 6 -0.01 0.03 -0.02 0.00 -0.00 -0.04 -0.01 0.03 0.00 92 6 -0.00 0.00 0.01 -0.00 -0.00 0.04 -0.00 0.01 0.01 93 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 94 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 96 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 98 1 0.04 0.01 -0.05 0.03 0.04 -0.12 0.04 -0.00 -0.04 99 1 -0.02 -0.02 -0.06 -0.04 0.01 -0.12 -0.02 -0.03 -0.05 100 1 0.02 -0.03 -0.06 0.04 -0.06 -0.10 0.01 -0.02 -0.05 101 1 0.02 -0.01 0.02 -0.22 0.27 -0.01 -0.14 0.16 -0.02 102 1 0.00 -0.05 -0.01 0.07 0.38 0.03 0.04 0.25 0.02 103 1 0.04 -0.03 0.02 -0.14 0.26 -0.18 -0.09 0.16 -0.10 104 1 -0.01 -0.01 -0.00 -0.05 0.03 -0.25 0.07 -0.05 0.39 105 1 0.01 -0.03 0.01 0.14 0.05 -0.23 -0.21 -0.11 0.38 106 1 0.02 -0.00 0.00 -0.02 -0.12 -0.22 0.06 0.19 0.36 107 1 -0.03 -0.00 0.04 -0.01 -0.00 0.01 -0.04 0.00 0.05 108 1 0.01 0.04 0.03 0.00 0.01 0.01 -0.00 0.04 0.04 109 1 0.01 0.05 0.01 0.00 0.01 0.00 0.02 0.05 0.03 110 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 111 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 112 1 0.43 0.03 -0.16 -0.18 0.02 0.08 -0.18 -0.02 0.06 113 1 0.35 -0.33 -0.15 -0.13 0.11 0.13 -0.16 0.15 0.06 114 1 0.48 -0.08 0.10 -0.19 -0.02 -0.04 -0.21 0.03 -0.04 115 1 0.01 0.01 -0.02 -0.05 0.02 -0.03 0.07 -0.01 0.02 116 1 0.00 0.03 0.03 -0.03 0.05 -0.03 0.04 -0.03 0.08 117 1 0.01 0.00 0.04 -0.05 -0.02 -0.00 0.07 0.03 0.03 118 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 119 1 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.00 120 1 0.00 -0.01 0.01 0.01 -0.03 0.03 -0.00 -0.00 0.00 121 1 0.01 0.01 -0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 122 1 0.01 0.04 -0.00 0.01 0.04 -0.01 0.01 0.01 0.01 123 1 -0.01 -0.03 -0.00 -0.02 -0.03 0.01 0.01 -0.01 -0.01 124 1 -0.03 0.08 -0.02 -0.06 0.20 -0.05 0.01 -0.02 0.01 125 1 0.06 -0.06 -0.32 0.02 -0.02 -0.11 0.04 -0.03 -0.20 126 1 -0.03 0.12 -0.02 -0.03 0.11 -0.03 -0.01 0.06 -0.00 127 1 0.02 -0.02 -0.09 -0.01 0.01 0.09 0.03 -0.03 -0.17 128 1 0.02 -0.04 -0.04 0.12 -0.10 -0.15 -0.05 0.06 0.09 129 1 0.07 -0.12 0.13 0.06 -0.08 0.09 0.00 -0.03 0.02 130 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 131 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 132 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 133 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 134 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 135 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 136 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 137 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 138 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 139 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 140 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 141 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 142 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 143 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 144 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 145 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 146 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 147 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 148 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 149 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 150 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 151 1 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 152 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 153 1 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.00 0.00 -0.01 154 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 155 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 156 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 328 329 330 A A A Frequencies -- 1438.9553 1440.1926 1448.1809 Red. masses -- 1.8678 1.6127 1.3306 Frc consts -- 2.2787 1.9709 1.6442 IR Inten -- 1.9126 7.5893 22.1198 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 5 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 0.04 0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.01 7 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.02 10 1 0.01 0.03 0.01 0.00 -0.03 -0.00 0.01 -0.01 0.01 11 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 15 1 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 45 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 46 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 49 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 26 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 56 6 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.01 57 6 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 58 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 59 6 -0.00 0.01 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 60 7 0.01 -0.03 -0.02 -0.01 0.03 0.02 0.00 -0.01 0.00 61 6 -0.01 0.06 0.01 0.01 -0.04 0.01 -0.00 0.02 -0.01 62 6 0.00 -0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.03 0.00 63 6 0.00 -0.02 -0.00 -0.00 0.02 0.00 -0.01 0.02 0.03 64 6 -0.01 0.03 0.04 0.01 -0.02 -0.05 -0.00 0.01 -0.02 65 6 -0.00 0.01 0.01 -0.00 0.00 0.02 0.03 -0.04 -0.13 66 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 67 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 68 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 69 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 70 8 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 71 7 -0.01 0.04 0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 72 6 0.01 -0.04 -0.01 -0.01 0.03 0.01 -0.01 0.01 0.03 73 6 -0.01 0.01 0.01 0.00 -0.01 0.02 -0.00 0.01 -0.01 74 6 -0.01 0.02 0.01 0.00 0.02 -0.04 0.00 0.00 -0.01 75 6 0.02 -0.06 -0.03 0.00 -0.02 0.03 0.00 -0.02 0.02 76 6 0.01 -0.01 -0.08 -0.00 0.01 0.02 0.00 0.00 0.00 77 6 0.01 -0.01 -0.00 0.01 -0.02 0.02 0.00 -0.00 0.00 78 6 -0.02 0.00 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 79 7 0.02 -0.05 -0.04 -0.01 0.02 0.02 -0.00 -0.00 0.01 80 6 -0.02 0.08 0.01 0.01 -0.03 -0.02 0.00 -0.01 -0.02 81 6 0.00 0.00 -0.02 -0.00 0.01 0.02 -0.00 0.01 0.02 82 6 0.02 -0.06 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.01 83 6 -0.02 0.04 0.10 0.01 -0.00 -0.05 -0.00 0.02 -0.01 84 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 85 6 -0.02 0.02 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.01 86 6 -0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 87 7 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.00 0.01 -0.01 88 6 0.02 -0.05 0.00 -0.01 0.03 0.05 0.00 -0.01 0.03 89 6 -0.01 0.04 -0.05 -0.00 0.02 -0.06 -0.00 0.01 -0.02 90 6 0.01 -0.04 0.05 0.02 -0.04 0.02 0.00 -0.01 0.01 91 6 0.01 -0.01 -0.05 -0.02 0.04 0.02 0.00 -0.01 -0.00 92 6 -0.00 -0.01 0.08 -0.02 0.01 0.14 -0.00 -0.00 0.01 93 6 -0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.00 94 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 95 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 96 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 98 1 0.05 0.09 -0.23 0.19 0.12 -0.44 0.00 0.02 -0.04 99 1 -0.07 0.04 -0.24 -0.16 -0.01 -0.48 -0.01 0.01 -0.04 100 1 0.08 -0.12 -0.19 0.15 -0.22 -0.41 0.01 -0.02 -0.03 101 1 0.06 -0.08 0.00 0.02 -0.02 0.01 0.02 0.00 0.02 102 1 -0.01 -0.12 -0.02 -0.01 -0.02 0.02 -0.01 -0.00 0.02 103 1 0.05 -0.07 0.05 0.00 -0.02 0.01 -0.00 -0.01 -0.00 104 1 0.09 -0.00 0.30 -0.05 -0.02 -0.10 -0.00 -0.00 -0.00 105 1 -0.20 -0.02 0.30 0.08 -0.02 -0.11 0.00 0.01 -0.01 106 1 0.03 0.15 0.29 -0.00 -0.05 -0.11 -0.01 -0.00 -0.01 107 1 0.03 -0.01 -0.03 0.01 0.01 -0.10 -0.26 0.03 0.55 108 1 0.00 -0.02 -0.02 0.04 -0.04 -0.06 -0.22 0.27 0.37 109 1 -0.01 -0.03 -0.02 -0.03 -0.00 -0.09 0.20 0.21 0.48 110 1 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.00 111 1 0.02 0.03 -0.03 0.01 0.02 -0.02 0.00 0.01 -0.01 112 1 0.07 0.03 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 113 1 0.08 -0.08 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 114 1 0.10 -0.04 0.01 0.01 0.01 0.00 0.01 -0.00 0.00 115 1 0.08 -0.01 0.03 -0.06 -0.01 -0.01 0.00 -0.00 0.00 116 1 0.04 -0.04 0.07 -0.03 -0.00 -0.07 0.00 -0.01 0.00 117 1 0.08 0.03 0.01 -0.06 -0.02 -0.04 0.00 0.00 -0.00 118 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 119 1 -0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 -0.02 120 1 0.01 -0.04 0.04 0.00 -0.01 0.03 0.00 -0.00 0.00 121 1 0.01 0.08 -0.02 0.02 0.01 -0.01 -0.00 0.01 -0.00 122 1 0.01 0.03 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 123 1 -0.02 -0.03 0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 124 1 -0.07 0.23 -0.06 0.06 -0.17 0.03 0.02 -0.06 0.01 125 1 -0.05 0.05 0.29 -0.00 0.01 -0.00 -0.01 0.01 0.03 126 1 -0.03 0.16 -0.04 0.04 -0.18 0.05 0.02 -0.10 0.02 127 1 -0.03 0.03 0.18 0.02 -0.03 -0.15 -0.01 0.01 0.06 128 1 0.13 -0.13 -0.20 -0.04 0.04 0.06 0.01 -0.01 -0.02 129 1 -0.02 0.02 -0.03 -0.04 0.08 -0.08 -0.01 0.02 -0.02 130 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 131 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 132 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 133 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 134 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 135 1 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 136 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 137 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 138 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 139 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 140 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 141 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 142 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 143 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 144 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 145 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 146 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 147 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 148 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 149 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 150 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 151 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 152 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 153 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 154 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 155 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 156 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 331 332 333 A A A Frequencies -- 1455.7992 1464.0323 1475.5980 Red. masses -- 2.3363 2.8160 1.0932 Frc consts -- 2.9173 3.5562 1.4024 IR Inten -- 6.4612 10.8020 16.2443 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 7 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 8 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 9 1 -0.05 0.00 0.05 -0.00 0.00 0.00 -0.11 -0.01 0.08 10 1 -0.03 0.06 -0.02 -0.00 0.00 -0.00 -0.10 0.08 -0.07 11 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 -0.01 0.03 -0.00 -0.00 0.00 0.01 -0.02 -0.00 14 1 0.01 0.00 -0.02 0.00 0.00 -0.00 0.02 0.00 -0.01 15 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 -0.04 0.02 0.00 -0.00 0.00 24 1 0.01 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.00 -0.00 25 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 27 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 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0.00 0.00 -0.00 -0.00 0.00 0.00 140 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 141 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 142 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 143 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 144 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 145 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 146 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 147 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 148 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 149 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 150 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 151 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 152 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 153 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 154 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 155 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 156 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 334 335 336 A A A Frequencies -- 1483.1050 1484.4519 1489.1171 Red. masses -- 1.1045 1.0921 1.2430 Frc consts -- 1.4314 1.4179 1.6240 IR Inten -- 23.0488 4.3137 2.4580 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 3 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.07 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 9 1 0.50 0.00 -0.43 -0.03 -0.00 0.03 -0.05 0.00 0.04 10 1 0.46 -0.38 0.31 -0.03 0.02 -0.02 -0.05 0.04 -0.03 11 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.02 0.11 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 14 1 -0.15 -0.02 0.06 0.01 0.00 -0.01 0.01 -0.00 0.00 15 1 -0.02 -0.10 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 16 6 -0.00 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144 1 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 145 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 146 1 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 147 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 148 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 149 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 150 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 151 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 152 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 153 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 154 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 155 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 156 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 337 338 339 A A A Frequencies -- 1491.4926 1495.0777 1497.1175 Red. masses -- 3.2822 1.8616 1.4303 Frc consts -- 4.3019 2.4516 1.8888 IR Inten -- 6.6618 3.1308 11.1376 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 1 0.00 -0.00 0.01 -0.01 0.02 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76 6 -0.01 0.03 -0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 77 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 78 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 7 0.00 -0.03 0.06 -0.01 0.02 -0.00 0.00 -0.02 0.02 80 6 0.00 0.04 -0.12 -0.00 -0.03 0.11 0.00 0.03 -0.09 81 6 -0.01 0.00 0.05 0.01 -0.05 -0.02 -0.01 0.02 0.03 82 6 0.01 -0.04 -0.01 -0.01 0.03 -0.01 0.01 -0.02 -0.00 83 6 -0.02 0.08 -0.08 0.01 -0.01 -0.04 -0.01 0.03 -0.00 84 6 0.01 -0.00 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.02 85 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 86 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 87 7 -0.03 0.07 0.03 -0.01 0.03 -0.01 0.00 -0.01 0.02 88 6 0.04 -0.10 -0.04 0.00 -0.01 0.02 0.01 -0.03 -0.03 89 6 -0.02 0.05 0.00 -0.01 0.03 0.02 0.00 -0.01 -0.02 90 6 0.00 -0.01 0.05 0.01 -0.03 0.02 -0.01 0.02 -0.00 91 6 0.05 -0.12 -0.11 0.03 -0.08 -0.07 -0.01 0.04 0.02 92 6 0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 93 6 -0.00 0.00 -0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 94 6 0.04 0.02 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-0.00 0.00 0.00 -0.01 131 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 132 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 133 1 -0.03 -0.04 -0.03 -0.01 -0.01 -0.01 -0.00 0.04 0.02 134 1 -0.01 -0.03 0.03 0.01 -0.01 0.01 0.06 0.02 -0.03 135 1 0.00 0.01 -0.02 0.00 -0.00 -0.02 0.01 -0.04 -0.03 136 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 137 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 138 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 140 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 141 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 142 1 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.02 -0.02 0.03 143 1 -0.01 0.00 -0.00 0.05 -0.00 0.03 -0.06 0.00 -0.03 144 1 0.00 -0.01 -0.01 -0.01 0.03 0.06 0.01 -0.03 -0.07 145 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 146 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 147 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 149 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 150 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 151 1 0.01 0.00 0.00 -0.02 -0.01 -0.00 0.03 0.01 0.00 152 1 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.02 153 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 154 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 156 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 340 341 342 A A A Frequencies -- 1498.3668 1498.5766 1501.2758 Red. masses -- 1.1247 1.0979 1.2547 Frc consts -- 1.4878 1.4527 1.6661 IR Inten -- 4.6569 57.2408 23.5366 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 6 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.06 7 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.04 -0.08 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.00 -0.02 10 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 0.02 11 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.03 -0.09 14 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.04 -0.01 0.02 15 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.07 -0.02 -0.03 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 7 -0.00 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 19 1 0.01 0.04 -0.00 0.02 0.24 -0.03 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 25 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 27 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 29 1 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.13 -0.07 30 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 31 1 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.00 32 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.07 -0.01 33 1 -0.01 0.05 -0.03 0.00 -0.01 0.00 -0.14 0.51 -0.27 34 1 0.01 0.04 0.04 -0.00 -0.01 -0.01 0.09 0.41 0.41 35 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 38 7 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.05 -0.03 -0.07 -0.01 0.00 0.01 -0.00 -0.00 -0.00 40 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 42 6 -0.05 -0.03 0.06 0.01 0.01 -0.01 0.00 0.00 -0.01 43 1 0.59 -0.10 -0.32 -0.10 0.02 0.05 -0.06 0.01 0.03 44 1 -0.07 0.44 -0.52 0.01 -0.07 0.09 0.01 -0.04 0.05 45 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 7 0.01 0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 47 1 -0.04 -0.10 0.01 0.01 0.02 -0.00 0.00 0.01 -0.00 48 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 50 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 51 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 54 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 55 26 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 57 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 58 6 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.02 59 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 60 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 61 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 63 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 64 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 65 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 66 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 67 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 68 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 71 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 72 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 0.00 73 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 74 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 75 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 76 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 77 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 80 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.02 -0.02 82 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.02 84 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 85 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 86 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 87 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 88 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.02 89 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 90 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 91 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 0.00 92 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 93 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 94 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 97 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 98 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 99 1 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 100 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 101 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.07 0.01 -0.06 102 1 0.00 0.00 -0.00 -0.01 0.00 0.02 0.06 0.01 -0.11 103 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.05 -0.03 0.02 104 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.04 105 1 0.00 -0.00 -0.00 0.01 -0.03 0.00 0.02 -0.06 0.01 106 1 -0.00 0.00 0.00 0.01 0.00 0.01 0.05 0.00 0.02 107 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 0.01 0.01 108 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.03 -0.01 -0.02 109 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.06 -0.03 110 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 111 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 112 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 113 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.06 114 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.03 0.00 115 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 116 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 117 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 118 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 119 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 120 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.03 121 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 -0.01 122 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.05 -0.04 123 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.04 124 1 0.00 -0.01 0.00 -0.01 0.03 -0.00 0.01 -0.04 -0.01 125 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.06 126 1 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.02 127 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.15 128 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 129 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.02 130 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 131 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 132 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 133 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 134 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 135 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 136 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 137 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 138 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 139 6 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.00 0.00 -0.00 140 8 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 141 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 -0.00 -0.00 -0.00 142 1 -0.04 0.03 -0.04 -0.20 0.20 -0.25 -0.00 0.00 -0.00 143 1 0.09 -0.00 0.05 0.51 -0.02 0.27 0.01 -0.00 0.00 144 1 -0.01 0.05 0.10 -0.08 0.29 0.58 -0.00 0.00 0.01 145 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 146 1 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 147 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 149 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 150 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 151 1 0.02 0.01 0.00 -0.00 0.00 -0.00 0.21 0.06 0.01 152 1 0.00 0.00 0.01 -0.00 0.00 -0.00 0.04 0.10 0.18 153 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.07 0.04 -0.08 154 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 155 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 156 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 343 344 345 A A A Frequencies -- 1503.0712 1504.1136 1505.0835 Red. masses -- 1.3856 1.1896 1.1639 Frc consts -- 1.8444 1.5857 1.5534 IR Inten -- 25.5685 38.7277 5.1014 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 2 1 0.01 -0.02 0.03 -0.02 0.02 -0.04 -0.01 -0.00 -0.01 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 5 6 -0.01 0.00 -0.03 0.00 -0.00 0.01 -0.01 0.00 -0.02 6 1 0.18 -0.16 0.17 -0.05 0.03 -0.04 0.13 -0.12 0.14 7 1 -0.04 0.13 0.26 0.01 -0.03 -0.06 -0.03 0.10 0.19 8 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.04 -0.00 0.03 -0.03 -0.00 0.03 0.03 -0.00 -0.03 10 1 -0.03 0.03 -0.03 -0.03 0.03 -0.02 0.04 -0.02 0.02 11 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.01 -0.02 -0.02 0.01 0.01 0.00 -0.01 -0.03 -0.03 13 1 -0.06 0.07 0.35 0.01 0.04 -0.11 -0.08 0.09 0.42 14 1 -0.05 0.05 -0.17 -0.07 -0.04 0.11 -0.07 0.07 -0.21 15 1 0.29 0.20 0.14 -0.11 -0.14 -0.06 0.36 0.25 0.17 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 7 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 29 1 0.01 0.10 -0.05 0.00 0.06 -0.03 -0.00 -0.06 0.03 30 6 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 33 1 -0.07 0.21 -0.11 -0.02 0.05 -0.03 -0.00 0.02 -0.01 34 1 0.04 0.17 0.17 0.01 0.04 0.04 0.00 0.01 0.02 35 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 44 1 0.00 -0.02 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 46 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 50 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 55 26 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 -0.01 0.02 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.02 57 6 -0.01 0.01 0.03 -0.00 0.00 0.02 0.00 0.00 -0.02 58 6 -0.01 0.01 0.02 -0.00 0.01 0.02 0.00 -0.00 -0.02 59 6 -0.01 0.01 0.03 -0.00 0.01 0.02 0.00 -0.00 -0.02 60 7 -0.00 0.02 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 61 6 0.01 -0.03 0.02 0.00 -0.02 0.01 -0.00 0.01 0.00 62 6 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 63 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 0.01 0.01 64 6 -0.01 0.04 -0.05 -0.00 0.03 -0.03 0.00 -0.03 0.02 65 6 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 66 6 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 67 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 68 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 69 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 71 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 72 6 0.02 -0.06 -0.00 0.01 -0.03 -0.01 -0.01 0.03 0.01 73 6 -0.00 0.02 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.02 74 6 -0.00 0.01 0.02 -0.00 0.00 0.01 0.00 -0.01 -0.01 75 6 0.01 -0.01 -0.03 0.00 -0.00 -0.02 -0.00 -0.00 0.02 76 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 77 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 78 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 7 -0.00 0.00 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 80 6 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 81 6 0.01 -0.03 0.02 0.01 -0.02 0.01 -0.00 0.02 -0.01 82 6 0.00 -0.00 -0.03 0.00 -0.00 -0.02 -0.00 0.00 0.02 83 6 -0.01 0.04 -0.04 -0.01 0.02 -0.03 0.01 -0.02 0.02 84 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 85 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 87 7 -0.00 0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 88 6 0.02 -0.06 -0.02 0.01 -0.04 -0.01 -0.01 0.03 0.02 89 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 90 6 -0.00 0.01 0.02 -0.00 0.00 0.01 0.00 -0.01 -0.01 91 6 -0.00 0.00 -0.03 -0.00 0.01 -0.02 0.01 -0.02 0.01 92 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 93 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 94 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 95 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 96 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 97 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 -0.03 0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.00 0.01 99 1 0.01 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.01 100 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 101 1 0.04 -0.00 0.04 0.04 -0.00 0.03 -0.05 0.01 -0.04 102 1 -0.04 0.01 0.07 -0.03 0.00 0.06 0.04 -0.00 -0.08 103 1 -0.04 0.03 -0.02 -0.03 0.02 -0.01 0.04 -0.03 0.02 104 1 0.05 0.02 0.08 0.03 0.02 0.06 -0.02 -0.01 -0.04 105 1 -0.05 0.14 -0.03 -0.04 0.10 -0.02 0.03 -0.06 0.01 106 1 -0.11 -0.01 -0.05 -0.07 -0.01 -0.03 0.05 0.00 0.02 107 1 0.04 -0.01 -0.01 0.04 -0.01 -0.01 -0.03 0.01 -0.00 108 1 -0.03 0.01 0.03 -0.03 0.01 0.02 0.00 -0.01 -0.01 109 1 0.00 -0.05 0.03 0.00 -0.05 0.02 0.00 0.03 -0.00 110 1 -0.01 0.00 -0.00 -0.06 0.01 -0.00 -0.03 -0.00 -0.00 111 1 -0.01 -0.01 0.01 -0.02 -0.02 0.06 -0.01 -0.01 0.02 112 1 0.02 0.01 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 113 1 0.01 -0.02 0.03 0.01 -0.02 0.03 -0.01 0.02 -0.04 114 1 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 115 1 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.02 0.01 116 1 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 117 1 0.03 -0.00 -0.02 0.02 -0.00 -0.02 -0.02 0.00 0.02 118 1 -0.01 -0.00 -0.00 -0.03 0.01 0.03 -0.01 0.00 0.01 119 1 0.01 0.00 0.00 0.01 -0.03 0.02 -0.01 -0.02 0.01 120 1 -0.01 0.01 -0.04 0.00 -0.01 0.00 0.02 -0.01 0.05 121 1 -0.04 0.05 0.00 -0.01 0.02 -0.00 0.05 -0.03 -0.01 122 1 0.04 -0.04 0.04 0.04 -0.04 0.04 -0.03 0.04 -0.03 123 1 0.03 -0.04 -0.05 0.03 -0.04 -0.04 -0.03 0.03 0.03 124 1 0.00 -0.01 0.03 -0.00 -0.00 0.02 0.01 -0.02 -0.02 125 1 0.01 -0.01 -0.08 0.01 -0.00 -0.07 -0.01 0.01 0.07 126 1 0.01 -0.04 0.04 0.00 -0.01 0.02 0.01 -0.02 -0.01 127 1 0.02 -0.02 -0.19 0.01 -0.02 -0.12 -0.01 0.03 0.12 128 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 129 1 0.02 -0.04 0.03 0.01 -0.03 0.03 -0.01 0.03 -0.02 130 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 131 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 132 6 0.01 0.01 -0.01 -0.04 -0.02 0.02 -0.02 -0.01 0.01 133 1 -0.02 -0.13 -0.08 0.08 0.41 0.24 0.05 0.23 0.14 134 1 -0.17 -0.09 0.10 0.47 0.26 -0.30 0.26 0.15 -0.17 135 1 -0.02 0.12 0.07 0.06 -0.34 -0.16 0.03 -0.20 -0.08 136 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 137 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 138 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 139 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 140 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 141 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 142 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 143 1 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 144 1 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 145 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 146 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 147 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 148 6 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 149 8 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 150 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 151 1 0.22 0.05 0.01 0.14 0.03 0.01 -0.20 -0.04 -0.01 152 1 0.04 0.10 0.19 0.02 0.07 0.12 -0.03 -0.10 -0.17 153 1 -0.08 0.04 -0.08 -0.05 0.03 -0.05 0.08 -0.04 0.07 154 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 156 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 346 347 348 A A A Frequencies -- 1506.2226 1513.3268 1513.9554 Red. masses -- 1.1555 1.0750 1.0556 Frc consts -- 1.5446 1.4505 1.4255 IR Inten -- 33.5231 20.4783 5.6828 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 2 1 -0.00 -0.00 0.00 0.01 -0.03 0.04 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.02 0.00 -0.05 -0.00 0.00 -0.00 6 1 0.03 -0.02 0.03 0.28 -0.24 0.28 0.00 -0.00 0.00 7 1 -0.01 0.02 0.04 -0.03 0.23 0.40 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 9 1 0.02 -0.00 -0.02 0.06 0.03 -0.03 -0.00 0.00 0.00 10 1 0.02 -0.02 0.02 0.05 -0.06 0.02 -0.00 0.00 -0.00 11 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.01 -0.01 -0.02 0.02 0.03 -0.00 0.00 0.00 13 1 -0.02 0.02 0.10 0.12 -0.34 -0.33 0.00 -0.00 -0.01 14 1 -0.01 0.02 -0.06 0.41 0.01 -0.03 0.00 -0.00 0.00 15 1 0.08 0.07 0.04 -0.23 0.07 -0.09 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 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-0.00 -0.00 -0.00 0.00 -0.00 148 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 149 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 150 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 151 1 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 152 1 0.00 0.03 0.00 -0.00 -0.03 0.00 0.00 0.02 -0.00 153 1 -0.03 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.02 154 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 155 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 156 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 352 353 354 A A A Frequencies -- 1516.1932 1516.5166 1517.8144 Red. masses -- 1.0660 1.1504 1.1306 Frc consts -- 1.4438 1.5588 1.5347 IR Inten -- 3.8443 1.2202 6.8031 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 0.00 -0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 6 1 -0.00 0.00 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-0.00 0.00 -0.00 0.00 0.01 80 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.02 0.01 81 6 -0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.02 82 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 83 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.03 84 6 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.03 -0.00 0.01 85 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 87 7 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 88 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.03 -0.01 89 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 90 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 91 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.02 0.00 92 6 -0.05 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 93 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 94 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 96 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 0.20 -0.31 0.33 -0.17 0.12 -0.02 -0.06 0.03 0.01 99 1 -0.07 0.28 -0.32 0.05 0.10 0.10 0.01 0.06 0.02 100 1 0.61 0.30 0.08 -0.08 -0.09 -0.08 0.01 -0.02 -0.02 101 1 -0.08 0.05 -0.04 -0.09 0.05 -0.06 -0.11 0.20 0.06 102 1 0.07 -0.01 -0.14 0.08 -0.01 -0.16 0.12 -0.12 -0.31 103 1 0.10 -0.04 0.03 0.11 -0.05 0.04 0.39 -0.00 0.02 104 1 -0.04 -0.06 0.01 -0.04 -0.07 0.06 -0.02 0.04 -0.16 105 1 0.03 -0.02 -0.03 0.02 0.05 -0.06 0.05 -0.23 0.10 106 1 -0.05 0.02 0.02 -0.13 0.02 -0.01 0.24 0.00 0.12 107 1 0.01 -0.00 -0.00 -0.11 -0.00 0.30 0.03 -0.02 0.05 108 1 -0.01 0.00 0.01 0.39 0.11 -0.18 0.06 0.04 -0.01 109 1 0.00 -0.01 0.01 -0.07 0.37 -0.26 -0.01 0.02 -0.04 110 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 111 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 112 1 -0.03 -0.03 -0.03 -0.04 -0.04 -0.04 0.13 -0.03 -0.10 113 1 -0.02 0.03 -0.04 -0.02 0.04 -0.05 -0.06 -0.02 0.24 114 1 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.14 -0.24 0.03 115 1 -0.07 -0.01 -0.01 -0.14 0.01 -0.04 0.16 -0.07 0.08 116 1 0.04 -0.10 -0.02 0.09 -0.21 -0.03 -0.13 0.26 0.00 117 1 0.09 0.01 -0.04 0.19 0.02 -0.10 -0.26 -0.02 0.18 118 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 119 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 120 1 0.01 -0.01 0.02 0.07 -0.04 0.16 0.02 -0.01 0.04 121 1 0.02 0.01 -0.01 0.15 -0.07 -0.03 0.03 -0.01 -0.01 122 1 0.00 0.00 0.00 0.07 -0.11 0.09 0.08 -0.08 0.08 123 1 0.00 -0.00 -0.00 0.08 -0.08 -0.10 0.07 -0.09 -0.09 124 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 125 1 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.03 126 1 -0.00 -0.00 0.01 0.00 0.02 0.01 -0.00 -0.00 -0.00 127 1 -0.00 0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.07 128 1 0.00 -0.01 -0.02 0.01 -0.02 -0.03 -0.02 0.01 -0.00 129 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 -0.02 -0.01 130 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 131 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 132 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 133 1 0.03 0.00 0.01 0.07 0.03 0.04 -0.06 -0.02 -0.03 134 1 -0.02 0.01 -0.01 -0.03 0.03 -0.03 0.02 -0.02 0.02 135 1 -0.01 0.00 0.04 -0.02 -0.01 0.09 0.01 0.01 -0.07 136 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 137 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 138 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 140 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 141 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 142 1 -0.01 0.00 0.00 -0.02 0.01 0.01 0.02 -0.00 -0.01 143 1 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 144 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 145 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 146 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 147 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 148 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 149 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 150 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 151 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.04 -0.00 152 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.02 153 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.07 -0.02 -0.04 154 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 155 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 156 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 355 356 357 A A A Frequencies -- 1518.5132 1519.1953 1519.3677 Red. masses -- 1.0561 1.2110 1.1551 Frc consts -- 1.4348 1.6468 1.5710 IR Inten -- 12.1006 5.4248 3.7067 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 1 -0.00 -0.04 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.05 0.05 -0.06 0.01 -0.01 0.01 0.01 -0.01 0.01 7 1 0.01 -0.04 -0.08 -0.00 0.01 0.02 -0.00 0.01 0.02 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 10 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 11 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 0.04 0.03 0.01 -0.03 -0.03 0.01 -0.02 -0.02 14 1 -0.05 -0.00 0.01 0.03 0.00 -0.01 0.03 0.00 -0.01 15 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.02 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 24 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 25 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 32 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 0.02 -0.04 0.02 -0.01 0.03 -0.02 34 1 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.01 0.02 0.02 35 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 40 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 42 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 45 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 48 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 49 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 50 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 53 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 54 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 55 26 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 57 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 58 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.01 -0.00 59 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 60 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 61 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 62 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 63 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 64 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.03 65 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 66 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 68 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 69 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 71 7 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 72 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.04 -0.01 73 6 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.00 -0.02 0.04 74 6 0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.01 -0.01 -0.02 75 6 -0.00 0.00 0.00 -0.02 0.04 0.04 -0.01 0.01 0.02 76 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.01 -0.02 -0.01 77 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 78 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 79 7 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 80 6 0.00 -0.00 -0.00 0.01 0.01 -0.06 0.00 0.01 -0.01 81 6 -0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 -0.00 0.01 82 6 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.00 0.00 -0.00 83 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 84 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.01 -0.01 85 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.01 86 6 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 0.02 -0.02 87 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 88 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 89 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 90 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 91 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 92 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 93 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 94 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 96 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 97 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 98 1 -0.02 0.02 -0.02 -0.02 0.01 0.01 0.05 -0.03 -0.01 99 1 0.00 -0.00 0.01 0.00 0.02 0.01 -0.01 -0.06 -0.01 100 1 -0.02 -0.02 -0.01 0.00 -0.00 -0.01 -0.02 0.01 0.03 101 1 -0.01 0.02 0.01 -0.15 0.04 -0.14 0.07 0.13 0.20 102 1 0.01 -0.01 -0.03 0.12 0.03 -0.22 -0.02 -0.14 -0.03 103 1 0.04 -0.00 0.00 0.09 -0.12 0.07 0.23 0.10 -0.05 104 1 0.01 0.02 -0.01 0.26 0.27 0.17 0.11 0.07 0.19 105 1 -0.01 -0.01 0.01 -0.21 0.40 0.01 -0.11 0.31 -0.07 106 1 0.03 -0.01 0.00 -0.04 -0.13 -0.25 -0.19 -0.05 -0.19 107 1 0.01 0.00 -0.04 0.04 -0.01 -0.02 -0.01 0.01 -0.04 108 1 -0.05 -0.02 0.02 -0.02 0.01 0.02 -0.04 -0.02 0.01 109 1 0.01 -0.04 0.03 0.00 -0.05 0.01 0.01 -0.02 0.02 110 1 -0.05 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 111 1 -0.02 -0.04 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 112 1 0.01 -0.00 -0.01 -0.16 -0.07 -0.03 0.25 0.03 -0.08 113 1 -0.00 -0.00 0.02 -0.01 0.10 -0.24 -0.05 -0.09 0.41 114 1 -0.01 -0.02 0.00 0.15 0.10 0.00 -0.25 -0.32 0.03 115 1 0.04 -0.01 0.01 0.22 0.10 -0.00 -0.08 0.12 -0.09 116 1 -0.03 0.06 0.01 -0.09 0.29 0.13 0.09 -0.15 0.05 117 1 -0.06 -0.01 0.03 -0.21 -0.05 0.03 0.18 -0.01 -0.18 118 1 0.03 -0.01 -0.04 -0.00 0.00 0.00 0.01 0.00 -0.00 119 1 0.01 0.05 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 120 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 121 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 122 1 -0.03 0.02 -0.02 0.02 -0.01 0.02 -0.04 0.05 -0.05 123 1 -0.02 0.03 0.03 0.01 -0.02 -0.02 -0.04 0.05 0.05 124 1 -0.00 0.00 0.00 -0.01 0.04 -0.00 -0.01 0.02 -0.00 125 1 -0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.01 0.01 126 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.03 -0.02 127 1 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.05 128 1 -0.00 -0.00 -0.00 0.04 -0.05 -0.07 -0.05 0.03 0.03 129 1 -0.01 0.00 -0.01 -0.03 0.07 -0.07 0.01 0.04 -0.01 130 6 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 131 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 132 6 -0.00 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 133 1 0.49 0.10 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 134 1 -0.28 0.16 -0.16 0.01 -0.01 0.01 0.00 0.00 -0.00 135 1 -0.13 -0.02 0.68 0.01 0.00 -0.03 -0.00 -0.00 0.00 136 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 137 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 138 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 140 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 141 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 142 1 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 143 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 144 1 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 145 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 146 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 147 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 148 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 149 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 150 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 151 1 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 152 1 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 -0.06 -0.01 153 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.05 -0.01 -0.03 154 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 156 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 358 359 360 A A A Frequencies -- 1523.8095 1527.2949 1527.7349 Red. masses -- 2.2406 1.5644 1.0660 Frc consts -- 3.0654 2.1500 1.4659 IR Inten -- 20.8374 1.9313 1.3334 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 -0.03 0.02 -0.02 0.02 -0.02 0.02 -0.00 -0.00 0.00 7 1 0.00 -0.02 -0.03 -0.00 0.01 0.03 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.04 -0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.00 10 1 0.04 -0.03 0.03 -0.01 0.01 -0.01 0.00 -0.00 0.00 11 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.01 0.03 0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.00 14 1 -0.03 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 15 1 0.04 0.02 0.02 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 7 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 0.03 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 34 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 35 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 38 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 40 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 42 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 43 1 0.02 0.03 0.01 0.04 0.05 0.03 -0.00 -0.01 -0.01 44 1 -0.02 -0.03 -0.01 -0.03 -0.05 -0.01 0.01 0.01 -0.00 45 6 0.04 -0.00 0.01 0.06 -0.00 0.01 -0.01 0.00 -0.00 46 7 -0.02 -0.00 -0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 47 1 -0.01 0.02 -0.01 -0.02 0.04 -0.01 0.00 -0.01 0.00 48 6 0.07 -0.01 0.02 0.12 -0.02 0.03 -0.02 0.00 -0.00 49 1 -0.14 -0.01 -0.03 -0.23 -0.02 -0.04 0.04 0.00 0.01 50 7 -0.04 0.01 -0.01 -0.06 0.02 -0.02 0.01 -0.00 0.00 51 6 -0.01 0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 52 1 -0.04 -0.01 -0.01 -0.07 -0.02 -0.01 0.01 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 26 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 6 0.01 -0.03 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 57 6 0.01 -0.03 -0.05 -0.00 0.01 0.00 -0.00 -0.00 0.00 58 6 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 6 -0.01 0.01 0.05 -0.00 -0.01 0.03 0.00 -0.00 0.00 60 7 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 61 6 -0.00 0.03 -0.07 -0.00 -0.00 -0.01 0.00 -0.00 0.00 62 6 -0.01 0.03 -0.03 0.01 0.01 0.02 -0.00 -0.00 -0.00 63 6 -0.01 0.02 0.05 0.01 -0.02 -0.02 -0.00 0.00 0.00 64 6 0.01 -0.08 0.08 -0.00 0.01 -0.00 -0.00 0.00 -0.00 65 6 -0.00 0.00 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 66 6 -0.02 0.03 0.01 0.04 -0.06 -0.01 -0.00 0.01 0.00 67 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 69 8 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 70 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 71 7 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 72 6 -0.04 0.13 0.04 0.01 -0.03 -0.01 0.00 -0.00 -0.00 73 6 -0.01 -0.01 0.05 0.00 0.01 -0.01 0.00 -0.00 0.00 74 6 0.01 -0.04 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 75 6 0.03 -0.06 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.01 76 6 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 77 6 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 78 6 -0.01 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 79 7 -0.00 0.01 0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.00 80 6 0.00 -0.04 0.07 0.00 -0.01 0.00 0.00 -0.00 -0.01 81 6 0.01 -0.03 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.00 82 6 0.01 -0.02 -0.03 0.01 -0.02 -0.01 -0.00 -0.00 0.02 83 6 -0.01 0.07 -0.07 -0.01 0.05 -0.04 0.00 -0.00 -0.00 84 6 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 85 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.02 86 6 0.00 -0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.03 -0.04 87 7 0.00 -0.01 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.00 88 6 0.03 -0.08 -0.04 0.02 -0.05 -0.03 -0.00 0.00 0.00 89 6 0.00 -0.00 -0.04 0.01 -0.01 -0.03 -0.00 -0.00 0.00 90 6 -0.01 0.03 0.00 -0.01 0.03 0.01 0.00 -0.00 -0.00 91 6 -0.02 0.05 0.03 -0.01 0.03 0.02 0.00 -0.00 -0.00 92 6 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 93 6 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 94 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 95 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 96 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 98 1 0.04 -0.01 -0.02 0.13 -0.06 -0.03 -0.01 0.00 0.00 99 1 -0.01 -0.07 0.01 -0.03 -0.17 -0.00 0.00 0.01 -0.00 100 1 -0.05 0.00 0.04 -0.07 0.04 0.10 0.01 0.00 -0.01 101 1 -0.13 0.03 -0.13 -0.06 0.04 -0.04 -0.11 0.03 -0.10 102 1 0.09 0.04 -0.17 0.05 -0.00 -0.10 0.09 0.03 -0.16 103 1 0.05 -0.08 0.06 0.08 -0.04 0.03 0.06 -0.07 0.05 104 1 -0.00 -0.00 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.01 105 1 0.01 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.00 106 1 0.03 -0.00 -0.02 -0.02 0.02 0.02 -0.01 -0.00 -0.01 107 1 0.14 -0.06 -0.07 -0.24 0.10 0.02 0.02 -0.01 0.00 108 1 -0.05 0.04 0.06 0.00 -0.11 -0.09 0.00 0.01 0.01 109 1 -0.01 -0.16 0.01 0.02 0.20 0.02 -0.00 -0.02 -0.00 110 1 0.01 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 111 1 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.00 -0.00 0.00 112 1 -0.17 -0.02 0.06 -0.03 0.04 0.08 0.19 0.38 0.53 113 1 0.03 0.06 -0.26 0.03 -0.02 -0.05 0.22 -0.32 0.20 114 1 0.16 0.20 -0.02 0.02 0.11 -0.02 -0.21 0.44 -0.15 115 1 -0.16 0.12 -0.11 -0.00 -0.06 0.04 0.00 -0.01 0.00 116 1 0.12 -0.25 0.02 -0.02 0.01 -0.03 -0.00 0.00 -0.00 117 1 0.27 0.00 -0.22 -0.03 0.01 0.06 -0.00 0.00 0.01 118 1 -0.00 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 119 1 0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 120 1 0.02 -0.02 0.04 0.06 -0.05 0.14 -0.00 0.00 -0.01 121 1 0.04 -0.01 -0.01 0.13 -0.05 -0.03 -0.00 0.00 0.00 122 1 0.19 -0.17 0.18 -0.30 0.25 -0.29 0.03 -0.02 0.03 123 1 0.15 -0.25 -0.21 -0.23 0.38 0.34 0.02 -0.03 -0.03 124 1 -0.01 0.04 0.04 -0.02 0.07 0.02 0.00 -0.00 0.00 125 1 -0.01 0.04 -0.04 0.00 -0.00 -0.02 -0.00 -0.00 0.01 126 1 0.00 0.02 -0.07 0.00 0.01 0.01 -0.00 -0.00 0.00 127 1 0.01 -0.04 -0.01 0.01 -0.03 -0.09 -0.00 0.00 0.00 128 1 0.04 -0.03 -0.04 0.03 -0.02 -0.04 0.01 0.02 0.02 129 1 0.03 -0.00 0.03 -0.00 -0.01 0.01 -0.00 0.01 -0.00 130 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 131 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 132 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 133 1 0.03 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.00 -0.00 134 1 -0.03 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 135 1 -0.01 0.01 0.05 0.01 -0.01 -0.03 -0.00 0.00 0.00 136 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 137 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 138 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 139 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 140 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 141 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 142 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 143 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 144 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 145 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 146 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 147 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 148 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 149 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 150 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 151 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 152 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 153 1 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 154 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 156 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 361 362 363 A A A Frequencies -- 1528.2562 1529.8454 1530.5713 Red. masses -- 2.4653 1.0938 1.2263 Frc consts -- 3.3925 1.5082 1.6926 IR Inten -- 11.4339 9.0806 13.3096 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 7 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 8 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 11 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 14 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.01 0.00 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-0.00 -0.00 -0.00 -0.00 -0.00 138 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 139 6 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 140 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 141 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 143 1 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 144 1 0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 145 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 146 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 147 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 148 6 0.03 0.14 -0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.01 149 8 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 150 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 151 1 -0.26 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 152 1 -0.04 -0.03 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 153 1 0.08 -0.08 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 154 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 156 1 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.01 0.00 -0.00 370 371 372 A A A Frequencies -- 1570.4004 1595.3686 1605.9399 Red. masses -- 1.9879 5.8414 4.1694 Frc consts -- 2.8884 8.7597 6.3355 IR Inten -- 285.8640 21.2410 29.9243 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 2 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 -0.06 0.08 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 4 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 7 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 11 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 7 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.02 -0.00 -0.00 -0.03 0.00 -0.00 -0.01 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.01 25 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 8 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 28 7 0.01 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 29 1 -0.01 -0.12 0.05 -0.00 -0.02 0.01 0.00 0.03 -0.02 30 6 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 0.10 -0.04 -0.02 0.01 0.00 -0.00 -0.01 -0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.02 0.04 -0.02 -0.03 0.01 -0.00 0.02 -0.01 0.00 34 1 -0.01 0.03 0.03 0.00 0.01 0.01 -0.00 -0.01 -0.01 35 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 6 -0.06 0.05 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.01 37 8 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 38 7 0.07 -0.03 -0.17 0.00 -0.00 -0.00 -0.00 0.00 0.01 39 1 -0.51 0.26 0.65 -0.01 0.01 0.02 0.02 -0.01 -0.02 40 6 -0.01 -0.00 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.20 -0.08 -0.11 0.01 -0.00 -0.00 -0.01 0.00 0.00 42 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.09 -0.05 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.00 0.09 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 48 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 49 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 50 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 53 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 54 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 55 26 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 56 6 -0.00 0.01 0.03 0.01 -0.04 0.06 -0.03 0.06 0.26 57 6 0.01 -0.04 -0.00 -0.04 0.16 -0.04 0.03 -0.13 0.03 58 6 -0.01 0.01 0.03 0.01 -0.07 0.06 0.01 -0.00 -0.05 59 6 -0.01 0.02 -0.02 -0.07 0.23 -0.06 -0.02 0.05 -0.02 60 7 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.00 61 6 0.00 -0.01 -0.01 -0.01 0.07 -0.10 0.01 -0.03 -0.14 62 6 -0.00 0.01 -0.00 0.00 -0.05 0.05 0.00 -0.02 0.08 63 6 0.00 -0.01 0.00 -0.00 0.04 -0.06 0.01 0.00 -0.06 64 6 -0.00 0.01 0.01 0.02 -0.10 0.07 -0.01 0.07 0.01 65 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 66 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 67 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 69 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 70 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 71 7 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 72 6 -0.02 0.04 0.02 0.04 -0.11 -0.03 -0.02 0.08 -0.03 73 6 0.01 -0.03 -0.03 -0.06 0.15 0.11 -0.04 0.08 0.12 74 6 -0.01 0.03 0.02 0.06 -0.16 -0.07 0.05 -0.12 -0.07 75 6 0.01 -0.02 -0.02 -0.04 0.13 0.03 -0.01 0.02 0.03 76 6 -0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 -0.00 -0.03 77 6 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.01 0.02 0.01 78 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 79 7 -0.00 0.00 -0.01 0.00 -0.03 0.02 -0.00 0.01 -0.02 80 6 0.00 0.01 -0.02 -0.02 0.13 -0.14 0.00 -0.04 0.06 81 6 0.00 -0.01 0.02 0.02 -0.13 0.13 -0.02 0.11 -0.12 82 6 -0.00 0.01 -0.02 -0.01 0.10 -0.14 0.00 -0.05 0.13 83 6 0.00 -0.02 0.03 0.04 -0.15 0.11 0.01 -0.04 0.01 84 6 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.03 0.01 85 6 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.02 86 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 87 7 0.00 -0.00 -0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 88 6 -0.00 0.00 0.02 0.05 -0.14 0.01 -0.00 -0.00 0.05 89 6 -0.00 0.01 0.00 -0.03 0.06 0.02 0.02 -0.03 -0.06 90 6 0.00 -0.01 0.00 0.03 -0.07 -0.00 -0.02 0.05 0.06 91 6 0.00 -0.00 -0.02 -0.04 0.10 0.00 0.03 -0.06 -0.16 92 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 93 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 94 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 95 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 96 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 97 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 98 1 0.01 -0.00 -0.01 0.04 -0.01 -0.06 -0.04 0.02 0.03 99 1 -0.00 -0.01 -0.00 -0.01 -0.04 -0.05 0.01 0.03 0.03 100 1 -0.01 0.00 0.01 -0.02 0.02 0.05 0.01 -0.01 -0.03 101 1 -0.01 0.03 0.01 -0.12 0.09 -0.10 0.09 -0.06 0.09 102 1 0.01 0.00 -0.02 0.05 0.11 -0.10 -0.04 -0.07 0.09 103 1 0.03 -0.01 0.01 0.03 -0.12 0.07 -0.02 0.11 -0.07 104 1 0.02 0.02 0.05 -0.07 -0.07 -0.17 -0.07 -0.10 -0.05 105 1 -0.02 0.04 0.01 0.07 -0.13 -0.03 0.05 -0.06 -0.05 106 1 -0.01 -0.01 -0.04 0.02 0.06 0.14 -0.05 0.05 0.07 107 1 -0.02 0.01 0.00 0.08 -0.04 -0.02 -0.05 0.03 -0.05 108 1 0.00 -0.02 -0.02 -0.02 0.06 0.08 -0.04 -0.05 -0.00 109 1 0.00 0.02 -0.00 0.00 -0.06 0.03 0.01 0.02 0.03 110 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 111 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 112 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 113 1 -0.00 0.01 -0.01 0.01 -0.00 -0.03 -0.01 0.00 0.02 114 1 0.01 0.01 -0.00 0.03 0.02 0.00 -0.03 -0.01 -0.00 115 1 0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.00 0.00 116 1 -0.01 0.01 -0.00 0.02 -0.03 0.01 0.01 -0.02 0.00 117 1 -0.02 -0.00 0.01 0.05 0.01 -0.01 0.03 0.01 0.01 118 1 0.01 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 119 1 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 120 1 0.01 -0.00 0.02 0.00 0.03 0.01 0.03 -0.06 0.07 121 1 0.02 -0.01 -0.01 0.02 -0.03 -0.00 0.02 0.06 -0.02 122 1 -0.02 0.01 -0.02 -0.03 -0.02 -0.01 -0.05 -0.03 -0.02 123 1 -0.02 0.02 0.02 -0.01 0.07 0.02 -0.03 0.11 0.05 124 1 0.02 -0.05 -0.00 0.13 -0.39 0.07 0.05 -0.14 0.02 125 1 0.01 -0.00 -0.05 0.03 -0.09 -0.02 -0.01 0.01 0.04 126 1 -0.01 0.06 -0.03 0.04 -0.23 0.04 -0.05 0.27 -0.06 127 1 0.01 -0.02 -0.10 0.02 -0.10 -0.14 0.04 -0.12 -0.64 128 1 -0.01 0.01 0.02 -0.06 0.10 0.19 0.01 -0.03 -0.07 129 1 0.01 -0.04 0.02 -0.03 0.13 -0.08 -0.02 0.10 -0.06 130 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 131 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 132 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 133 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 134 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 135 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 136 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 137 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 138 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 139 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 140 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 141 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 143 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 144 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 145 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 146 1 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 147 1 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 148 6 0.01 -0.04 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 149 8 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 150 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 151 1 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 152 1 -0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 154 7 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 155 1 0.02 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 156 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 373 374 375 A A A Frequencies -- 1616.4440 1623.7286 1630.1785 Red. masses -- 1.5208 6.1470 6.4399 Frc consts -- 2.3413 9.5486 10.0833 IR Inten -- 296.9831 56.9436 0.1180 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.07 -0.13 0.00 0.00 -0.00 0.00 0.01 -0.01 2 1 0.19 -0.55 0.70 0.01 -0.01 0.02 0.01 -0.04 0.05 3 6 -0.01 -0.00 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 -0.12 0.13 -0.11 -0.00 0.00 -0.00 -0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 -0.00 0.07 -0.06 -0.00 0.00 -0.00 -0.00 0.01 -0.01 7 1 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 11 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 25 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 34 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 35 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 40 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 51 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 52 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 26 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 56 6 0.00 -0.00 -0.01 0.01 -0.03 0.03 0.00 -0.01 0.02 57 6 -0.00 0.01 0.00 -0.03 0.13 -0.07 -0.03 0.16 -0.09 58 6 0.00 -0.00 -0.00 0.02 -0.00 -0.15 -0.05 0.05 0.26 59 6 0.00 -0.00 0.00 -0.08 0.23 -0.00 0.05 -0.13 0.00 60 7 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 61 6 -0.00 0.00 0.01 -0.01 0.06 -0.07 -0.01 0.07 -0.06 62 6 -0.00 0.01 -0.01 0.00 -0.05 0.06 0.01 -0.18 0.20 63 6 -0.00 -0.00 0.01 -0.00 0.05 -0.07 -0.01 0.13 -0.25 64 6 0.00 -0.00 -0.00 0.02 -0.10 0.09 0.02 -0.13 0.15 65 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.05 66 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.04 -0.03 67 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 68 6 -0.01 0.00 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 69 8 0.01 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 70 8 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 71 7 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.00 -0.00 -0.01 72 6 0.00 -0.00 -0.00 0.00 -0.04 0.06 0.01 -0.05 0.06 73 6 0.00 -0.00 -0.00 0.08 -0.17 -0.18 0.00 0.00 -0.04 74 6 -0.00 0.00 0.00 -0.08 0.21 0.10 -0.01 0.02 0.05 75 6 -0.00 0.00 0.00 -0.01 0.01 0.07 0.04 -0.06 -0.16 76 6 -0.00 -0.00 0.00 -0.02 0.01 0.05 -0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 0.02 -0.04 -0.01 -0.00 -0.00 -0.01 78 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 79 7 0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 80 6 -0.00 0.00 -0.00 -0.01 -0.02 0.12 0.02 -0.01 -0.17 81 6 0.00 -0.01 0.01 -0.01 0.13 -0.18 -0.02 0.08 -0.03 82 6 -0.00 0.00 -0.01 -0.00 -0.06 0.18 0.01 -0.06 0.07 83 6 -0.00 0.00 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.00 84 6 -0.00 0.00 -0.00 0.01 -0.04 0.02 0.00 -0.02 -0.00 85 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.00 0.01 -0.01 86 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 87 7 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 88 6 0.00 -0.00 -0.00 0.07 -0.19 -0.04 -0.05 0.13 0.05 89 6 -0.00 0.00 0.00 -0.03 0.07 0.02 0.05 -0.11 -0.09 90 6 0.00 -0.01 -0.00 0.02 -0.05 -0.01 -0.05 0.11 0.05 91 6 -0.00 0.00 0.01 -0.03 0.08 0.02 0.01 -0.02 -0.00 92 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 93 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 94 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 96 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 98 1 0.00 -0.00 -0.00 0.03 -0.00 -0.05 -0.07 0.03 0.07 99 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.04 0.01 0.07 0.07 100 1 -0.00 0.00 0.00 -0.02 0.02 0.06 0.03 -0.04 -0.10 101 1 -0.00 0.00 -0.00 0.11 -0.08 0.10 0.04 0.01 0.06 102 1 0.00 0.00 -0.00 -0.05 -0.08 0.11 -0.02 -0.04 0.04 103 1 0.00 -0.01 0.00 -0.04 0.15 -0.08 0.02 0.03 -0.03 104 1 0.00 0.00 -0.00 0.09 0.12 0.12 0.01 0.02 -0.00 105 1 -0.00 0.00 0.00 -0.07 0.11 0.05 -0.01 -0.01 0.02 106 1 0.00 -0.00 -0.00 0.05 -0.09 -0.14 0.02 -0.00 0.01 107 1 0.03 -0.01 -0.02 0.05 -0.02 -0.04 0.07 -0.02 -0.16 108 1 -0.00 0.00 -0.00 -0.02 0.05 0.08 -0.11 0.05 0.18 109 1 -0.00 -0.03 -0.01 0.00 -0.05 0.02 0.01 -0.09 0.08 110 1 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 111 1 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.01 112 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 113 1 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.00 -0.00 0.01 114 1 0.00 -0.00 0.00 -0.04 -0.01 -0.00 -0.02 0.01 -0.00 115 1 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 116 1 -0.00 0.00 0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 117 1 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 118 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 0.03 119 1 -0.03 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 -0.04 0.01 120 1 -0.01 0.00 -0.01 -0.00 0.03 -0.01 0.00 -0.06 0.01 121 1 -0.01 -0.00 0.00 0.01 -0.02 0.00 -0.02 0.06 -0.00 122 1 0.02 0.01 0.01 -0.01 -0.03 0.01 0.00 -0.12 0.06 123 1 0.01 -0.02 -0.01 0.01 0.05 -0.00 0.04 0.13 -0.03 124 1 -0.00 0.00 -0.00 0.12 -0.37 0.13 -0.05 0.17 -0.07 125 1 -0.00 -0.00 0.00 -0.04 0.06 0.22 0.08 -0.06 -0.42 126 1 0.00 -0.01 0.00 0.05 -0.27 0.02 0.05 -0.26 -0.00 127 1 -0.00 0.01 0.03 0.02 -0.06 -0.05 -0.00 -0.01 0.05 128 1 -0.00 0.00 0.00 0.01 -0.03 -0.08 0.02 -0.04 -0.08 129 1 0.00 -0.00 0.00 0.03 -0.13 0.07 0.02 -0.07 0.05 130 6 -0.03 -0.05 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.01 131 8 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 132 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 133 1 -0.06 0.08 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 134 1 0.07 0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 135 1 0.02 -0.04 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.01 136 7 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 137 1 0.06 0.11 0.14 0.00 0.00 0.00 0.01 0.01 0.02 138 1 -0.10 0.06 0.05 -0.00 0.00 0.00 -0.01 0.01 0.00 139 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 140 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 141 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 142 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 143 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 144 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 145 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 146 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 147 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 148 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 149 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 150 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 151 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 152 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 153 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 154 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 155 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 156 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 376 377 378 A A A Frequencies -- 1637.4397 1638.9031 1650.2292 Red. masses -- 6.3160 4.6616 7.0428 Frc consts -- 9.9776 7.3773 11.3001 IR Inten -- 1.2248 7.0876 2.5856 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 1 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 10 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 11 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 151 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 152 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 154 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 155 1 -0.00 -0.00 -0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 156 1 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.00 -0.00 0.00 379 380 381 A A A Frequencies -- 1661.6642 1665.4158 1673.0019 Red. masses -- 1.3580 1.2932 6.0665 Frc consts -- 2.2093 2.1133 10.0041 IR Inten -- 144.5898 69.6394 5.9753 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 2 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.03 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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-0.00 0.00 0.00 0.00 0.00 -0.00 141 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 143 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 144 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 145 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 146 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 147 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 148 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 149 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 150 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 151 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 152 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 153 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 154 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 156 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 385 386 387 A A A Frequencies -- 1734.9561 1760.7288 1762.2379 Red. masses -- 6.2726 5.6866 6.9199 Frc consts -- 11.1244 10.3870 12.6613 IR Inten -- 127.0470 26.9620 100.0644 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 0.02 2 1 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.34 0.42 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.06 -0.14 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 6 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 7 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.04 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 11 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.11 0.08 0.00 17 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.06 -0.03 0.01 18 7 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 21 1 0.01 -0.00 0.01 -0.07 0.04 -0.14 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 23 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 24 1 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 25 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 0.02 0.16 0.16 -0.27 -0.00 -0.00 0.01 27 8 0.01 0.01 -0.01 -0.06 -0.09 0.16 0.00 0.00 -0.00 28 7 -0.01 -0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 29 1 -0.01 0.05 -0.02 0.02 0.11 -0.02 -0.00 -0.00 0.00 30 6 -0.04 0.02 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 31 1 0.23 -0.13 0.00 0.02 -0.04 0.01 -0.00 0.00 -0.00 32 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 35 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 6 0.37 -0.16 0.39 0.02 -0.01 0.05 -0.00 0.00 -0.00 37 8 -0.22 0.10 -0.21 -0.02 0.01 -0.02 0.00 -0.00 0.00 38 7 -0.04 0.02 -0.06 0.01 -0.00 -0.02 -0.00 0.00 0.00 39 1 0.09 -0.12 -0.29 -0.13 0.03 0.11 0.00 -0.00 -0.00 40 6 0.02 -0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 41 1 -0.05 0.03 0.10 0.14 0.10 0.02 -0.00 -0.00 -0.00 42 6 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 43 1 -0.01 -0.01 -0.02 0.03 -0.04 -0.04 -0.00 0.00 0.00 44 1 0.02 0.02 0.05 -0.01 0.03 -0.01 0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 50 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 1 0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 53 6 -0.00 0.02 -0.02 -0.02 -0.16 0.32 0.00 0.00 -0.01 54 8 -0.00 -0.01 0.01 0.03 0.10 -0.16 -0.00 -0.00 0.00 55 26 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 58 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 59 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 60 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 62 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 63 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 65 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 66 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 71 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 72 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 73 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 74 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 75 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 76 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 78 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 79 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 80 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 81 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 82 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 83 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 84 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 85 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 86 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 87 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 88 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 89 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 90 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 92 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 93 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 95 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 96 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 97 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 99 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 100 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 101 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 102 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 103 1 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 104 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 105 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 106 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 107 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 108 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 109 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 110 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 111 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 112 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 113 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 114 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 115 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 116 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 117 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 118 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 119 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 122 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 123 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 124 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 125 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 126 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 127 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 128 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 129 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 130 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.42 -0.23 -0.33 131 8 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.25 0.14 0.18 132 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.03 0.02 133 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.18 -0.20 0.00 134 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.09 -0.04 135 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.13 0.09 136 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.02 137 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.03 0.11 138 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 0.09 0.05 139 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 140 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 141 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 142 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 143 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 144 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 145 7 0.01 0.00 -0.00 -0.10 -0.04 0.04 0.00 0.00 -0.00 146 1 -0.03 -0.02 0.02 0.38 0.26 -0.31 -0.01 -0.01 0.01 147 1 -0.02 0.00 -0.01 0.21 -0.01 0.14 -0.01 0.00 -0.00 148 6 -0.04 0.00 -0.02 -0.16 -0.02 -0.06 0.01 0.00 0.00 149 8 0.03 0.00 0.01 0.09 0.01 0.04 -0.00 -0.00 -0.00 150 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 151 1 0.01 -0.00 0.00 0.04 0.04 0.00 -0.00 -0.00 -0.00 152 1 0.00 -0.01 0.01 0.02 -0.03 0.06 -0.00 0.00 -0.00 153 1 -0.01 0.01 -0.01 -0.03 0.03 -0.07 0.00 -0.00 0.00 154 7 0.01 0.01 0.05 -0.01 -0.00 -0.08 0.00 0.00 0.00 155 1 -0.25 -0.31 -0.26 -0.03 0.15 -0.02 0.00 -0.00 0.00 156 1 0.05 0.02 -0.36 -0.01 -0.04 0.30 0.00 0.00 -0.01 388 389 390 A A A Frequencies -- 1772.6414 1777.7056 1778.2742 Red. masses -- 8.2709 7.3419 7.2580 Frc consts -- 15.3124 13.6702 13.5227 IR Inten -- 348.0462 334.2695 515.8886 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 2 1 0.00 -0.00 0.00 -0.01 -0.08 0.11 -0.00 -0.01 0.01 3 6 -0.00 0.00 0.00 -0.04 0.01 -0.00 -0.01 0.00 -0.00 4 1 0.00 0.00 0.00 0.22 0.08 0.09 0.03 0.01 0.01 5 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 6 1 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 11 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.00 -0.00 0.52 -0.28 0.01 0.07 -0.04 0.00 17 8 -0.00 0.00 -0.00 -0.31 0.14 -0.03 -0.04 0.02 -0.00 18 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.01 -0.03 -0.00 0.00 -0.01 0.00 -0.01 0.06 -0.01 20 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.03 21 1 -0.02 0.02 -0.04 -0.01 0.01 -0.02 0.08 -0.07 0.18 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 23 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 25 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 0.04 0.04 -0.07 0.03 0.03 -0.04 -0.20 -0.19 0.32 27 8 -0.01 -0.02 0.04 -0.01 -0.01 0.03 0.07 0.11 -0.19 28 7 -0.06 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.00 0.00 29 1 -0.08 -0.37 0.10 -0.00 -0.00 0.00 0.01 0.03 -0.02 30 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 0.03 0.11 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.00 32 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 34 1 0.05 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 6 0.06 -0.02 0.05 -0.00 0.00 -0.00 0.01 -0.01 -0.00 37 8 -0.04 0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 39 1 0.03 -0.02 -0.08 -0.01 0.00 0.01 0.06 -0.03 -0.05 40 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.03 41 1 0.05 0.06 0.03 -0.02 -0.02 -0.00 0.15 0.13 0.02 42 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.07 -0.01 0.03 44 1 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.04 45 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 50 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 53 6 -0.01 -0.08 0.17 0.01 0.03 -0.05 -0.04 -0.20 0.38 54 8 0.01 0.05 -0.09 -0.01 -0.02 0.03 0.04 0.13 -0.20 55 26 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 58 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 59 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 60 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 61 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 62 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 65 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 67 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 68 6 -0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 70 8 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 71 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 72 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 73 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 75 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 77 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 78 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 80 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 81 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 82 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 83 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 84 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 85 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 87 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 88 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 89 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 90 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 92 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 93 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 94 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 95 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 96 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 99 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 101 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 102 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 103 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 104 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 105 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 106 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 107 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 108 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 109 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 110 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 111 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 112 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 113 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 114 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 115 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 116 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 117 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 118 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 119 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 122 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 124 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 125 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 126 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 127 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 128 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 129 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 130 6 -0.00 0.00 0.00 0.10 -0.06 -0.08 0.01 -0.01 -0.01 131 8 0.00 -0.00 -0.00 -0.06 0.03 0.04 -0.01 0.00 0.01 132 6 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 133 1 -0.00 0.00 0.00 0.04 -0.04 0.00 0.01 -0.01 0.00 134 1 0.00 -0.00 0.00 -0.04 0.03 -0.01 -0.01 0.00 -0.00 135 1 0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.00 0.00 0.00 136 7 -0.00 0.00 0.00 -0.08 0.09 0.05 -0.01 0.01 0.01 137 1 -0.00 -0.00 -0.00 -0.14 -0.04 -0.24 -0.02 -0.00 -0.03 138 1 0.01 -0.00 -0.00 0.39 -0.32 -0.18 0.05 -0.04 -0.02 139 6 -0.00 0.01 0.04 -0.00 0.00 0.01 0.00 -0.01 -0.06 140 8 0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.04 141 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 143 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.01 144 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 145 7 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.10 0.05 -0.05 146 1 0.10 0.08 -0.08 0.03 0.03 -0.04 -0.26 -0.20 0.29 147 1 0.06 -0.00 0.04 0.01 -0.00 0.01 -0.09 0.02 -0.11 148 6 0.58 0.07 0.23 0.00 0.00 0.00 -0.06 -0.01 -0.02 149 8 -0.34 -0.04 -0.14 -0.00 -0.00 -0.00 0.03 0.00 0.01 150 6 -0.05 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 151 1 -0.12 -0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.04 0.01 152 1 -0.07 0.10 -0.20 -0.00 -0.00 -0.00 0.01 -0.01 0.02 153 1 0.15 -0.11 0.17 0.00 -0.00 -0.00 -0.02 0.01 0.01 154 7 -0.01 -0.01 -0.05 0.00 -0.00 0.01 -0.01 0.00 -0.09 155 1 -0.00 0.13 0.01 0.01 -0.02 0.01 -0.06 0.15 -0.05 156 1 -0.03 -0.02 0.19 0.00 0.01 -0.05 -0.00 -0.04 0.34 391 392 393 A A A Frequencies -- 1796.0377 3003.5581 3017.1330 Red. masses -- 8.8506 1.0462 1.0570 Frc consts -- 16.8210 5.5608 5.6693 IR Inten -- 218.4441 94.7925 15.2898 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 7 -0.01 -0.00 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.09 -0.43 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.02 0.11 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 0.04 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.02 -0.02 0.06 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1 -0.01 0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 128 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 129 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 130 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 131 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 132 6 0.00 -0.00 0.00 -0.04 0.04 -0.00 -0.00 0.00 -0.00 133 1 0.01 0.01 -0.01 -0.18 -0.14 0.34 -0.00 -0.00 0.00 134 1 0.00 0.01 0.01 -0.05 -0.41 -0.44 -0.00 -0.00 -0.00 135 1 -0.02 -0.00 -0.00 0.66 0.12 0.12 0.00 0.00 0.00 136 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 137 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 138 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 140 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 141 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 142 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 143 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 144 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 145 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 146 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 147 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 148 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 149 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 151 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 152 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 153 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 154 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 155 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 156 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 400 401 402 A A A Frequencies -- 3051.0101 3051.7364 3054.4036 Red. masses -- 1.0380 1.0375 1.0623 Frc consts -- 5.6929 5.6928 5.8390 IR Inten -- 54.4469 51.9762 16.3745 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 6 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.10 0.13 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.11 -0.14 0.07 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 11 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 50 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 52 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 26 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 56 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 58 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 60 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 61 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 64 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 66 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.01 67 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 68 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 69 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 71 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 72 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 73 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 78 6 0.04 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 79 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 80 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 82 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 83 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 84 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 86 6 -0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 -0.00 -0.00 87 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 88 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 89 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 90 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 91 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 92 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 93 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 94 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 96 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 97 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 100 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 101 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 102 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 103 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 104 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 105 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 107 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 108 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 109 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 110 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 111 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 112 1 0.00 -0.02 0.02 -0.07 0.34 -0.23 -0.00 0.00 -0.00 113 1 0.02 0.03 0.01 -0.35 -0.38 -0.14 -0.00 -0.00 -0.00 114 1 0.01 -0.01 -0.05 -0.08 0.15 0.71 -0.00 0.00 0.00 115 1 0.12 -0.21 -0.32 0.01 -0.01 -0.02 0.00 -0.00 -0.00 116 1 -0.42 -0.23 0.20 -0.03 -0.02 0.01 -0.00 -0.00 0.00 117 1 -0.16 0.70 -0.19 -0.01 0.05 -0.01 -0.00 0.00 -0.00 118 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.40 -0.13 119 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.07 120 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 121 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 122 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.17 -0.18 -0.40 123 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.42 -0.17 0.55 124 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 125 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 126 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 127 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 128 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 129 1 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 130 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 131 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 132 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 133 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 134 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 135 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 136 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 137 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 138 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 140 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 141 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 143 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 144 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 145 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 146 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 147 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 148 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 149 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 151 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 152 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 153 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 154 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 155 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 156 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 403 404 405 A A A Frequencies -- 3054.5765 3058.3283 3058.9123 Red. masses -- 1.0589 1.0996 1.0376 Frc consts -- 5.8211 6.0598 5.7200 IR Inten -- 9.2056 24.8882 8.3880 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.02 -0.01 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 0.19 -0.38 -0.46 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.41 0.50 -0.27 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.03 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.13 0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.01 -0.08 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.05 0.00 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 37 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 54 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 55 26 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 58 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 62 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 64 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 65 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 66 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 67 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 69 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 70 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 71 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 76 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 81 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 82 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 83 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 84 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 85 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 86 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 87 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 88 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 89 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 90 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 91 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 92 6 0.00 0.00 -0.00 -0.08 -0.03 -0.00 -0.00 -0.00 -0.00 93 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 96 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 97 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 98 1 -0.00 -0.00 -0.00 0.31 0.50 0.22 0.00 0.00 0.00 99 1 -0.00 0.00 0.00 0.74 -0.11 -0.19 0.00 -0.00 -0.00 100 1 0.00 -0.00 0.00 -0.04 0.03 -0.02 -0.00 0.00 -0.00 101 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 102 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 103 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 104 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 105 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 107 1 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 108 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 110 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 111 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 112 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 113 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 115 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 116 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 117 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 118 1 -0.02 0.11 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 119 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 120 1 -0.00 0.00 0.00 -0.05 0.01 0.02 -0.00 0.00 0.00 121 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 122 1 0.05 -0.05 -0.11 0.00 -0.00 -0.00 0.00 -0.00 -0.00 123 1 0.12 -0.05 0.15 0.00 -0.00 0.00 0.00 0.00 -0.00 124 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 125 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 126 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 127 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 128 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 129 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 130 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 131 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 132 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 133 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 134 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 136 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 137 1 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 138 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 139 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 140 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 141 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.04 142 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 -0.32 -0.18 143 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.29 0.13 0.49 144 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.67 -0.16 0.14 145 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 146 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 147 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 148 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 149 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 150 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 151 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 152 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 153 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 154 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 155 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 156 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 406 407 408 A A A Frequencies -- 3062.6912 3063.5171 3063.6948 Red. masses -- 1.0446 1.0655 1.0918 Frc consts -- 5.7729 5.8916 6.0378 IR Inten -- 17.3381 23.4270 17.0585 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.01 -0.01 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0.00 0.00 -0.00 0.00 0.00 0.00 150 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 151 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 152 1 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 153 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 154 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 155 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 156 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 415 416 417 A A A Frequencies -- 3086.5323 3087.2650 3091.4146 Red. masses -- 1.0967 1.0876 1.0827 Frc consts -- 6.1559 6.1078 6.0963 IR Inten -- 30.8249 16.9002 26.3643 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.01 0.03 21 1 -0.00 0.00 0.00 -0.03 0.00 0.01 0.85 -0.07 -0.39 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 23 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.17 -0.02 -0.08 24 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.23 0.15 25 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 46 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 55 26 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 56 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 59 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 60 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 61 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 62 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 65 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 66 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 67 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 70 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 71 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 72 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 74 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 75 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 0.00 0.00 -0.00 -0.08 -0.00 0.01 -0.00 0.00 0.00 77 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 78 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 80 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 82 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 83 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 84 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 85 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 88 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 89 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 90 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 92 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 93 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 94 6 -0.07 0.04 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 96 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 97 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 100 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 101 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 102 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 103 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 104 1 -0.01 0.01 0.00 0.63 -0.50 -0.14 0.02 -0.01 -0.00 105 1 -0.01 -0.00 -0.00 0.33 0.17 0.20 0.01 0.00 0.01 106 1 -0.00 -0.01 0.00 0.06 0.35 -0.16 0.00 0.01 -0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 108 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 109 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 110 1 -0.03 -0.20 0.31 -0.00 -0.00 0.01 -0.00 -0.00 0.00 111 1 0.86 -0.27 0.18 0.02 -0.00 0.00 0.00 -0.00 0.00 112 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 113 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 114 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 115 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 116 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 117 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 118 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 119 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 120 1 0.05 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 121 1 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 122 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 123 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 124 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 125 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 126 1 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 0.00 0.00 127 1 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 128 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 129 1 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.04 0.06 130 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 131 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 132 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 133 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 134 1 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 135 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 136 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 137 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 138 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 139 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 140 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 141 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 142 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 143 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 144 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 145 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 146 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 147 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 148 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 149 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 151 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 152 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 153 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 154 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 155 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 156 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 418 419 420 A A A Frequencies -- 3091.9081 3093.8121 3099.8926 Red. masses -- 1.0994 1.0845 1.1003 Frc consts -- 6.1922 6.1160 6.2295 IR Inten -- 6.4909 8.4951 9.6050 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 3 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.08 -0.10 -0.12 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.05 -0.07 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.20 0.41 0.53 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.37 0.46 -0.26 -0.00 0.00 -0.00 0.01 -0.01 0.00 8 6 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.07 -0.12 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.10 0.04 -0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.03 0.00 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 37 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 40 6 -0.00 0.00 -0.00 0.03 -0.06 0.05 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.34 0.66 -0.65 -0.00 0.00 -0.00 42 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.04 -0.10 0.09 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 46 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 48 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 49 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 54 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 26 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 57 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 58 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 59 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 60 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 61 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 62 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 63 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 64 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 66 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 67 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 68 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 69 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 71 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 72 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 73 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 74 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 77 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 78 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 79 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 80 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 81 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 82 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 83 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 84 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 85 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 86 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 87 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 88 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 89 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 90 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 91 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 92 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 96 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 98 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 99 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 100 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 101 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 102 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 103 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 104 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 105 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 107 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 108 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 109 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 110 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 111 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 112 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 113 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 114 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 115 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 116 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 117 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 119 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.05 120 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 121 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 122 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.06 123 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.04 124 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 125 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 126 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 127 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.01 128 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 129 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 130 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 131 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 132 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.05 -0.05 133 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 134 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.04 0.50 0.53 135 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.65 0.10 0.10 136 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 137 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 138 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 139 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 140 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 141 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 142 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 143 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 144 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 145 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 146 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 147 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 148 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 149 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 150 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 151 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 152 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 153 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 155 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 156 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 421 422 423 A A A Frequencies -- 3101.2112 3101.4172 3108.7279 Red. masses -- 1.0849 1.1015 1.1025 Frc consts -- 6.1478 6.2425 6.2775 IR Inten -- 2.7888 1.5791 30.8019 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 11 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.07 0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 25 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 16 -0.00 0.00 -0.00 -0.00 -0.00 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7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 137 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 138 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 140 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 141 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 142 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 143 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 144 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 145 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 146 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 147 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 148 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 149 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 150 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 151 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 152 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 153 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 154 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 155 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 156 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 430 431 432 A A A Frequencies -- 3123.6609 3124.6339 3127.1287 Red. masses -- 1.1007 1.0999 1.0954 Frc consts -- 6.3277 6.3271 6.3115 IR Inten -- 12.7797 17.5559 38.5225 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 35 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 46 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 49 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 50 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 26 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 57 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 58 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 60 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 61 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 62 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 63 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 66 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 70 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 71 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 72 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 73 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 75 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 6 -0.00 -0.00 0.00 0.01 -0.09 0.02 -0.00 0.00 -0.00 77 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 78 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 79 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 80 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 81 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 82 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 84 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.08 85 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 86 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 87 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 89 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 90 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 91 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 92 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 96 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 100 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 101 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.11 0.12 102 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.15 -0.02 0.05 103 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.42 0.79 104 1 -0.00 0.00 0.00 -0.37 0.27 0.08 0.00 -0.00 -0.00 105 1 0.00 0.00 0.00 0.09 0.02 0.05 -0.00 -0.00 -0.00 106 1 0.00 0.00 -0.00 0.17 0.76 -0.35 -0.00 -0.01 0.00 107 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 108 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 109 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 110 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 111 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 112 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.12 0.08 113 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.10 -0.04 114 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 115 1 -0.00 0.00 0.00 -0.03 0.06 0.09 -0.00 0.00 0.00 116 1 -0.00 -0.00 0.00 -0.10 -0.05 0.04 0.00 0.00 0.00 117 1 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 118 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 119 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 120 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 121 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 122 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 123 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 124 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 125 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 126 1 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.00 127 1 0.00 -0.00 0.00 0.01 -0.02 0.00 0.07 -0.22 0.05 128 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.12 0.09 129 1 0.00 -0.00 -0.00 -0.01 0.03 0.04 0.00 -0.00 -0.00 130 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 131 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 132 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 133 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 134 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 136 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 137 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 138 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 140 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 141 6 -0.09 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 142 1 0.06 0.16 0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 143 1 0.32 -0.15 -0.60 -0.00 0.00 0.00 0.00 -0.00 -0.00 144 1 0.65 -0.16 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 145 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 146 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 147 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 148 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 149 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 150 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 151 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 152 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 153 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 155 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 156 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 433 434 435 A A A Frequencies -- 3127.4925 3133.6656 3134.6526 Red. masses -- 1.0951 1.0983 1.1051 Frc consts -- 6.3109 6.3546 6.3978 IR Inten -- 280.0718 12.0106 7.9961 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.01 -0.06 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.05 0.05 23 1 0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.51 -0.05 -0.22 24 1 0.00 0.00 -0.00 0.01 0.03 -0.02 0.15 0.68 -0.42 25 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 29 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 37 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 38 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 46 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 50 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 54 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 55 26 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 56 6 0.02 -0.08 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 59 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 62 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 63 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 66 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 71 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 72 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 73 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 75 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 78 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 79 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 80 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 81 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 82 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 83 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 84 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 85 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 86 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 87 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 89 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 90 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 91 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 92 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 93 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 96 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 97 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 98 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 99 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 100 1 0.02 -0.05 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 101 1 -0.04 -0.03 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 102 1 0.04 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 103 1 -0.01 0.11 0.20 -0.00 0.00 0.01 -0.00 0.00 0.00 104 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 106 1 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 107 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 108 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 110 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 111 1 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 112 1 0.01 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 113 1 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 114 1 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 115 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 116 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 117 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 118 1 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 119 1 0.03 -0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 120 1 -0.03 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 121 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 122 1 0.02 -0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 123 1 -0.05 0.02 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 124 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 125 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 126 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 127 1 -0.27 0.89 -0.20 0.00 -0.00 0.00 0.00 -0.01 0.00 128 1 0.01 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 129 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 130 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 131 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 132 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 133 1 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 134 1 -0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 135 1 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 136 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 137 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 138 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 140 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 141 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 142 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 143 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 144 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 145 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 146 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 147 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 148 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 149 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 150 6 0.00 0.00 -0.00 0.06 0.01 -0.06 -0.00 -0.00 0.00 151 1 -0.00 -0.00 -0.00 -0.07 0.13 0.72 0.00 -0.01 -0.03 152 1 -0.00 0.00 0.00 -0.60 0.02 0.12 0.03 -0.00 -0.01 153 1 -0.00 -0.00 -0.00 -0.10 -0.24 -0.07 0.00 0.01 0.00 154 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 155 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 156 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 436 437 438 A A A Frequencies -- 3136.9961 3140.3840 3145.0376 Red. masses -- 1.0868 1.1083 1.1000 Frc consts -- 6.3012 6.4398 6.4108 IR Inten -- 27.5410 6.7452 12.4023 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 0.11 -0.10 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.04 -0.05 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.45 0.53 0.66 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 -0.05 0.09 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.05 0.07 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 11 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 25 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.03 0.04 0.09 -0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.03 0.02 -0.09 0.00 -0.00 0.00 33 1 0.00 0.00 0.00 0.11 0.30 0.57 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.24 -0.50 0.48 -0.00 0.00 -0.00 35 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 36 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 37 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 38 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 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0.00 0.00 -0.00 0.00 -0.00 150 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 151 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 152 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 153 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 154 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 155 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 156 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 439 440 441 A A A Frequencies -- 3145.8701 3146.7417 3149.0467 Red. masses -- 1.0990 1.1017 1.1074 Frc consts -- 6.4084 6.4271 6.4699 IR Inten -- 16.3836 38.0608 11.0127 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 0.00 -0.00 -0.00 0.03 -0.03 -0.02 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.01 8 6 -0.00 0.00 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0.00 0.00 0.00 0.00 141 6 -0.00 -0.00 -0.00 -0.03 -0.06 -0.06 -0.00 -0.00 -0.00 142 1 0.00 0.00 0.00 0.38 0.71 0.39 0.01 0.02 0.01 143 1 -0.00 0.00 0.00 -0.20 0.08 0.34 -0.01 0.00 0.01 144 1 0.00 -0.00 0.00 0.15 -0.05 0.02 0.00 -0.00 0.00 145 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 146 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 147 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 148 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 149 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 150 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.07 -0.05 151 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.06 0.07 0.45 152 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.18 -0.02 -0.05 153 1 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.37 0.76 0.18 154 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 155 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 156 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 445 446 447 A A A Frequencies -- 3164.7276 3171.4983 3184.2728 Red. masses -- 1.1040 1.1060 1.0874 Frc consts -- 6.5145 6.5546 6.4964 IR Inten -- 4.5593 1.8455 333.7244 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.04 0.04 2 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.60 -0.53 -0.52 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.11 -0.12 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 7 1 0.01 -0.02 0.01 0.03 -0.03 0.02 0.01 -0.01 0.01 8 6 0.00 0.00 -0.00 0.01 0.05 -0.08 0.00 0.00 -0.00 9 1 0.02 -0.03 0.02 0.33 -0.48 0.42 0.01 -0.01 0.01 10 1 -0.02 -0.01 0.03 -0.43 -0.14 0.51 -0.02 -0.01 0.02 11 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.01 -0.07 -0.06 -0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.26 0.06 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 14 1 0.05 0.79 0.35 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 15 1 -0.19 -0.01 0.35 0.02 -0.00 -0.04 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 37 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 50 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 52 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 54 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 26 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 56 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 59 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 60 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 61 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 62 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 63 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 66 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 67 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 68 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 69 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 71 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 72 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 73 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 75 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 77 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 78 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 80 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 82 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 83 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 84 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 86 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 87 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 88 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 89 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 90 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 91 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 92 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 93 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 94 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 96 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 97 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 99 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 100 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 101 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 102 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 103 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 104 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 107 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 108 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 110 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 111 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 112 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 113 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 114 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 115 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 116 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 117 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 119 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 120 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 121 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 122 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 123 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 124 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 125 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 126 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 127 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 128 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 129 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 130 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 131 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 132 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 133 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.03 134 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 135 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.00 136 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 137 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.21 0.07 0.01 138 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.03 139 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 140 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 141 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 142 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 143 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 144 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 145 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 146 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 147 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 148 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 149 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 150 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 152 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 153 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 154 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 155 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 156 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 448 449 450 A A A Frequencies -- 3196.8712 3204.1469 3211.2360 Red. masses -- 1.0859 1.0859 1.0865 Frc consts -- 6.5384 6.5685 6.6015 IR Inten -- 21.4333 19.9806 11.3097 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 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0.00 0.00 140 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 141 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 142 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 143 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 144 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 145 7 -0.05 0.01 -0.03 0.02 -0.00 0.01 -0.01 0.00 -0.00 146 1 0.65 -0.20 0.60 -0.20 0.06 -0.19 0.10 -0.03 0.09 147 1 0.07 0.13 -0.21 -0.02 -0.05 0.07 0.01 0.02 -0.03 148 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 149 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 150 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 151 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 152 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 153 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 154 7 0.00 0.00 -0.01 0.01 0.00 -0.05 0.01 0.00 -0.02 155 1 -0.08 -0.07 0.17 -0.33 -0.29 0.70 -0.15 -0.14 0.33 156 1 0.04 0.07 0.01 0.15 0.29 0.03 0.07 0.14 0.01 457 458 459 A A A Frequencies -- 3541.2780 3598.9744 3630.6199 Red. masses -- 1.0766 1.0781 1.0931 Frc consts -- 7.9547 8.2278 8.4891 IR Inten -- 59.0311 74.7202 46.7248 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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0.00 0.00 0.00 -0.00 0.00 54 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 55 26 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 59 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 60 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 61 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 62 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 66 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 68 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 72 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 73 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 78 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 79 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 80 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 81 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 82 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 84 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 85 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 87 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 89 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 90 6 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0.00 -0.00 0.00 0.00 -0.00 0.00 109 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 110 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 111 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 112 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 113 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 115 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 116 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 117 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 118 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 119 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 120 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 121 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 122 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 123 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 124 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 125 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 126 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 127 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 128 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 129 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 130 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 131 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 132 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 133 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 134 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 136 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 137 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 138 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 140 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 141 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 143 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 144 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 145 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 146 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 147 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 148 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 149 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 150 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 151 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 152 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 153 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 154 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.07 0.02 155 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.14 0.11 -0.30 156 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.42 0.83 0.05 460 461 462 A A A Frequencies -- 3642.7313 3659.1610 3669.6612 Red. masses -- 1.0844 1.0809 1.0902 Frc consts -- 8.4777 8.5267 8.6495 IR Inten -- 32.8918 50.4368 84.6952 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 1 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 35 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 37 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 38 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 42 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 45 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 7 -0.00 0.00 -0.00 -0.07 0.03 -0.02 -0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.90 -0.36 0.23 0.00 -0.00 0.00 48 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 50 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 51 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 52 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 54 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 55 26 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 57 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 58 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 59 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 61 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 62 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 63 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 65 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 67 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 68 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 69 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 70 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 71 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 72 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 73 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 74 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 75 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 78 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 79 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 80 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 81 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 82 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 83 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 85 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 87 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 88 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 89 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 91 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 92 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 93 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 94 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 95 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 96 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 97 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 98 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 99 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 100 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 101 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 102 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 103 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 104 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 105 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 106 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 107 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 108 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 109 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 110 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 111 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 112 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 113 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 114 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 115 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 116 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 117 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 119 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 120 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 121 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 122 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 123 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 124 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 125 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 126 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 127 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 128 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 129 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 130 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 131 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 132 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 133 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 134 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 135 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 136 7 -0.06 -0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 137 1 0.16 -0.05 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 138 1 0.63 0.31 0.68 -0.00 -0.00 -0.00 0.00 0.00 0.00 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 140 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 141 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 142 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 143 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 144 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 145 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.07 146 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.18 -0.05 0.16 147 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.23 -0.51 0.79 148 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 149 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 150 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 151 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 152 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 153 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 154 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 155 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 156 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 16 and mass 31.97207 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 7 and mass 14.00307 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 16 and mass 31.97207 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 7 and mass 14.00307 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 7 and mass 14.00307 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 7 and mass 14.00307 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 26 and mass 55.93494 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 7 and mass 14.00307 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 8 and mass 15.99491 Atom 70 has atomic number 8 and mass 15.99491 Atom 71 has atomic number 7 and mass 14.00307 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 6 and mass 12.00000 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 6 and mass 12.00000 Atom 78 has atomic number 6 and mass 12.00000 Atom 79 has atomic number 7 and mass 14.00307 Atom 80 has atomic number 6 and mass 12.00000 Atom 81 has atomic number 6 and mass 12.00000 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 6 and mass 12.00000 Atom 84 has atomic number 6 and mass 12.00000 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 7 and mass 14.00307 Atom 88 has atomic number 6 and mass 12.00000 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 6 and mass 12.00000 Atom 91 has atomic number 6 and mass 12.00000 Atom 92 has atomic number 6 and mass 12.00000 Atom 93 has atomic number 6 and mass 12.00000 Atom 94 has atomic number 6 and mass 12.00000 Atom 95 has atomic number 6 and mass 12.00000 Atom 96 has atomic number 8 and mass 15.99491 Atom 97 has atomic number 8 and mass 15.99491 Atom 98 has atomic number 1 and mass 1.00783 Atom 99 has atomic number 1 and mass 1.00783 Atom 100 has atomic number 1 and mass 1.00783 Atom 101 has atomic number 1 and mass 1.00783 Atom 102 has atomic number 1 and mass 1.00783 Atom 103 has atomic number 1 and mass 1.00783 Atom 104 has atomic number 1 and mass 1.00783 Atom 105 has atomic number 1 and mass 1.00783 Atom 106 has atomic number 1 and mass 1.00783 Atom 107 has atomic number 1 and mass 1.00783 Atom 108 has atomic number 1 and mass 1.00783 Atom 109 has atomic number 1 and mass 1.00783 Atom 110 has atomic number 1 and mass 1.00783 Atom 111 has atomic number 1 and mass 1.00783 Atom 112 has atomic number 1 and mass 1.00783 Atom 113 has atomic number 1 and mass 1.00783 Atom 114 has atomic number 1 and mass 1.00783 Atom 115 has atomic number 1 and mass 1.00783 Atom 116 has atomic number 1 and mass 1.00783 Atom 117 has atomic number 1 and mass 1.00783 Atom 118 has atomic number 1 and mass 1.00783 Atom 119 has atomic number 1 and mass 1.00783 Atom 120 has atomic number 1 and mass 1.00783 Atom 121 has atomic number 1 and mass 1.00783 Atom 122 has atomic number 1 and mass 1.00783 Atom 123 has atomic number 1 and mass 1.00783 Atom 124 has atomic number 1 and mass 1.00783 Atom 125 has atomic number 1 and mass 1.00783 Atom 126 has atomic number 1 and mass 1.00783 Atom 127 has atomic number 1 and mass 1.00783 Atom 128 has atomic number 1 and mass 1.00783 Atom 129 has atomic number 1 and mass 1.00783 Atom 130 has atomic number 6 and mass 12.00000 Atom 131 has atomic number 8 and mass 15.99491 Atom 132 has atomic number 6 and mass 12.00000 Atom 133 has atomic number 1 and mass 1.00783 Atom 134 has atomic number 1 and mass 1.00783 Atom 135 has atomic number 1 and mass 1.00783 Atom 136 has atomic number 7 and mass 14.00307 Atom 137 has atomic number 1 and mass 1.00783 Atom 138 has atomic number 1 and mass 1.00783 Atom 139 has atomic number 6 and mass 12.00000 Atom 140 has atomic number 8 and mass 15.99491 Atom 141 has atomic number 6 and mass 12.00000 Atom 142 has atomic number 1 and mass 1.00783 Atom 143 has atomic number 1 and mass 1.00783 Atom 144 has atomic number 1 and mass 1.00783 Atom 145 has atomic number 7 and mass 14.00307 Atom 146 has atomic number 1 and mass 1.00783 Atom 147 has atomic number 1 and mass 1.00783 Atom 148 has atomic number 6 and mass 12.00000 Atom 149 has atomic number 8 and mass 15.99491 Atom 150 has atomic number 6 and mass 12.00000 Atom 151 has atomic number 1 and mass 1.00783 Atom 152 has atomic number 1 and mass 1.00783 Atom 153 has atomic number 1 and mass 1.00783 Atom 154 has atomic number 7 and mass 14.00307 Atom 155 has atomic number 1 and mass 1.00783 Atom 156 has atomic number 1 and mass 1.00783 Molecular mass: 1265.39076 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.37828 0.25381 0.89021 Y 0.92185 -0.19083 -0.33732 Z 0.08426 0.94824 -0.30616 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00161 0.00072 0.00064 Rotational constants (GHZ): 0.03361 0.01493 0.01337 Zero-point vibrational energy 3308560.1 (Joules/Mol) 790.76484 (Kcal/Mol) Warning -- explicit consideration of 147 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.84 18.62 23.26 33.30 37.63 (Kelvin) 44.57 48.40 55.39 56.93 58.43 60.48 65.01 67.52 70.56 72.78 73.91 75.72 81.48 83.96 87.29 91.69 93.00 96.50 97.75 103.25 110.89 111.98 117.29 122.06 125.52 130.98 133.35 138.73 142.80 145.61 147.74 152.11 155.09 156.10 161.54 163.99 168.82 174.64 175.24 177.71 180.13 186.61 187.51 191.88 199.43 206.49 210.62 214.29 217.65 218.98 220.66 223.47 231.21 238.11 239.47 249.19 253.32 255.49 266.42 268.38 275.71 277.60 281.28 289.11 295.70 301.82 304.95 308.83 316.94 328.05 329.42 333.55 335.89 340.15 345.49 348.59 356.02 365.38 378.73 390.59 396.17 401.19 409.62 413.54 418.46 426.93 437.26 441.55 448.46 451.31 455.01 475.84 480.48 482.97 495.61 502.03 503.55 513.56 519.31 526.47 530.10 532.22 535.31 540.34 542.19 545.73 560.03 561.40 565.96 567.76 596.18 597.69 609.35 636.61 642.51 658.19 664.42 675.34 696.46 701.12 707.37 729.74 748.81 753.63 756.55 763.05 774.18 778.88 786.93 793.65 802.06 812.26 814.71 824.63 840.13 850.84 859.47 862.74 869.60 873.27 876.14 890.54 896.84 901.95 904.11 913.52 919.60 920.79 925.05 932.75 957.96 960.01 961.40 970.58 972.33 977.68 988.34 993.95 1007.64 1012.62 1024.91 1029.08 1034.48 1037.05 1042.62 1051.01 1054.67 1055.60 1056.26 1066.99 1068.51 1074.79 1081.72 1095.08 1100.59 1102.59 1111.19 1113.57 1131.35 1145.39 1149.77 1153.00 1157.33 1159.45 1166.89 1175.76 1181.62 1183.77 1184.34 1204.06 1213.64 1229.55 1238.11 1241.48 1249.42 1265.03 1276.09 1299.37 1327.70 1329.58 1333.30 1350.80 1365.06 1370.09 1381.36 1381.95 1382.39 1387.13 1388.10 1397.06 1406.28 1409.99 1421.29 1426.79 1427.79 1436.09 1443.63 1448.25 1452.80 1457.41 1459.03 1464.89 1475.62 1486.02 1486.61 1493.72 1502.62 1504.16 1510.90 1522.65 1522.70 1530.33 1533.67 1536.00 1536.12 1537.77 1542.25 1545.24 1553.11 1555.67 1560.85 1573.41 1598.44 1599.33 1604.44 1620.54 1622.81 1625.88 1636.04 1645.75 1645.90 1647.33 1658.20 1662.71 1669.52 1674.96 1676.90 1685.92 1691.30 1693.88 1714.96 1732.49 1738.33 1751.40 1752.19 1770.85 1771.77 1772.09 1782.72 1792.11 1806.32 1815.64 1818.10 1821.37 1829.40 1838.85 1841.12 1845.40 1862.26 1865.87 1867.69 1872.98 1874.50 1892.04 1898.39 1905.62 1908.42 1917.33 1922.79 1924.89 1927.41 1938.81 1940.02 1944.76 1946.84 1969.27 1971.28 1972.94 1979.02 1981.93 1984.00 1985.14 1986.80 1988.03 1992.52 2009.78 2014.26 2029.73 2036.28 2041.31 2043.55 2044.69 2045.77 2052.29 2053.13 2057.20 2059.24 2060.97 2061.56 2063.29 2066.35 2067.16 2070.34 2072.12 2083.61 2094.57 2106.42 2123.06 2133.86 2135.80 2142.51 2145.93 2151.08 2154.02 2155.82 2156.12 2160.00 2162.58 2164.08 2165.48 2167.12 2177.34 2178.24 2180.57 2180.82 2181.13 2181.46 2181.93 2183.80 2184.80 2185.78 2186.03 2192.42 2197.44 2198.07 2198.82 2201.11 2202.15 2208.53 2208.81 2211.60 2224.44 2235.14 2253.21 2259.46 2295.38 2310.59 2325.70 2336.18 2345.46 2355.91 2358.02 2374.31 2390.76 2396.16 2407.08 2431.64 2461.08 2479.91 2496.21 2533.30 2535.47 2550.44 2557.72 2558.54 2584.10 4321.45 4340.98 4343.50 4344.76 4351.69 4367.89 4376.08 4385.84 4389.72 4390.77 4394.61 4394.85 4400.25 4401.09 4406.53 4407.72 4407.97 4410.82 4412.07 4418.60 4421.99 4423.42 4437.63 4440.83 4441.89 4447.86 4448.57 4451.31 4460.05 4461.95 4462.25 4472.77 4477.44 4481.06 4484.45 4484.66 4484.89 4492.88 4494.25 4495.65 4499.24 4499.76 4508.65 4510.07 4513.44 4518.31 4525.01 4526.21 4527.46 4530.78 4534.42 4545.79 4549.96 4553.34 4563.08 4581.46 4599.58 4610.05 4620.25 4751.94 4754.52 4756.33 4919.79 4965.43 4973.32 5095.11 5178.12 5223.65 5241.08 5264.72 5279.82 Zero-point correction= 1.260164 (Hartree/Particle) Thermal correction to Energy= 1.348164 Thermal correction to Enthalpy= 1.349108 Thermal correction to Gibbs Free Energy= 1.131366 Sum of electronic and zero-point Energies= -5071.625451 Sum of electronic and thermal Energies= -5071.537451 Sum of electronic and thermal Enthalpies= -5071.536507 Sum of electronic and thermal Free Energies= -5071.754249 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 845.986 328.848 458.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 47.283 Rotational 0.889 2.981 41.989 Vibrational 844.208 322.886 369.005 Vibration 1 0.593 1.987 7.698 Vibration 2 0.593 1.987 7.499 Vibration 3 0.593 1.986 7.057 Vibration 4 0.593 1.985 6.344 Vibration 5 0.593 1.985 6.102 Vibration 6 0.594 1.984 5.766 Vibration 7 0.594 1.983 5.602 Vibration 8 0.594 1.981 5.335 Vibration 9 0.594 1.981 5.281 Vibration 10 0.594 1.981 5.229 Vibration 11 0.595 1.980 5.161 Vibration 12 0.595 1.979 5.018 Vibration 13 0.595 1.979 4.943 Vibration 14 0.595 1.978 4.856 Vibration 15 0.595 1.977 4.794 Vibration 16 0.596 1.977 4.764 Vibration 17 0.596 1.977 4.716 Vibration 18 0.596 1.975 4.571 Vibration 19 0.596 1.974 4.512 Vibration 20 0.597 1.973 4.435 Vibration 21 0.597 1.972 4.338 Vibration 22 0.597 1.971 4.310 Vibration 23 0.598 1.970 4.238 Vibration 24 0.598 1.969 4.212 Vibration 25 0.598 1.967 4.104 Vibration 26 0.599 1.964 3.964 Vibration 27 0.599 1.964 3.945 Vibration 28 0.600 1.962 3.854 Vibration 29 0.601 1.960 3.776 Vibration 30 0.601 1.958 3.721 Vibration 31 0.602 1.956 3.638 Vibration 32 0.602 1.954 3.603 Vibration 33 0.603 1.952 3.525 Vibration 34 0.604 1.950 3.469 Vibration 35 0.604 1.948 3.431 Vibration 36 0.605 1.947 3.403 Vibration 37 0.605 1.945 3.346 Vibration 38 0.606 1.943 3.308 Vibration 39 0.606 1.942 3.296 Vibration 40 0.607 1.939 3.229 Vibration 41 0.607 1.938 3.200 Vibration 42 0.608 1.935 3.144 Vibration 43 0.609 1.931 3.078 Vibration 44 0.609 1.931 3.072 Vibration 45 0.610 1.929 3.045 Vibration 46 0.610 1.928 3.019 Vibration 47 0.612 1.924 2.951 Vibration 48 0.612 1.923 2.941 Vibration 49 0.613 1.920 2.897 Vibration 50 0.614 1.915 2.823 Vibration 51 0.616 1.910 2.756 Vibration 52 0.617 1.907 2.719 Vibration 53 0.618 1.904 2.686 Vibration 54 0.619 1.901 2.656 Vibration 55 0.619 1.900 2.645 Vibration 56 0.619 1.899 2.630 Vibration 57 0.620 1.897 2.606 Vibration 58 0.622 1.891 2.542 Vibration 59 0.624 1.885 2.486 Vibration 60 0.624 1.884 2.475 Vibration 61 0.627 1.875 2.401 Vibration 62 0.628 1.872 2.370 Vibration 63 0.628 1.870 2.354 Vibration 64 0.631 1.860 2.276 Vibration 65 0.632 1.858 2.262 Vibration 66 0.634 1.851 2.212 Vibration 67 0.635 1.850 2.199 Vibration 68 0.636 1.846 2.175 Vibration 69 0.638 1.839 2.124 Vibration 70 0.640 1.832 2.083 Vibration 71 0.642 1.826 2.046 Vibration 72 0.643 1.823 2.027 Vibration 73 0.645 1.819 2.004 Vibration 74 0.647 1.810 1.957 Vibration 75 0.651 1.798 1.895 Vibration 76 0.652 1.797 1.887 Vibration 77 0.653 1.792 1.865 Vibration 78 0.654 1.790 1.852 Vibration 79 0.655 1.785 1.830 Vibration 80 0.657 1.779 1.802 Vibration 81 0.658 1.776 1.786 Vibration 82 0.661 1.767 1.749 Vibration 83 0.665 1.756 1.703 Vibration 84 0.670 1.740 1.640 Vibration 85 0.675 1.726 1.587 Vibration 86 0.677 1.719 1.562 Vibration 87 0.679 1.713 1.541 Vibration 88 0.683 1.702 1.505 Vibration 89 0.685 1.697 1.489 Vibration 90 0.687 1.691 1.469 Vibration 91 0.690 1.680 1.435 Vibration 92 0.695 1.666 1.395 Vibration 93 0.697 1.661 1.379 Vibration 94 0.700 1.651 1.353 Vibration 95 0.702 1.648 1.343 Vibration 96 0.703 1.643 1.329 Vibration 97 0.713 1.614 1.257 Vibration 98 0.715 1.608 1.241 Vibration 99 0.717 1.604 1.233 Vibration 100 0.723 1.587 1.191 Vibration 101 0.726 1.577 1.171 Vibration 102 0.727 1.575 1.166 Vibration 103 0.732 1.561 1.135 Vibration 104 0.735 1.553 1.118 Vibration 105 0.739 1.542 1.097 Vibration 106 0.741 1.537 1.086 Vibration 107 0.742 1.534 1.080 Vibration 108 0.744 1.530 1.071 Vibration 109 0.746 1.522 1.057 Vibration 110 0.747 1.519 1.052 Vibration 111 0.749 1.514 1.042 Vibration 112 0.757 1.493 1.003 Vibration 113 0.758 1.491 0.999 Vibration 114 0.761 1.484 0.987 Vibration 115 0.762 1.482 0.983 Vibration 116 0.778 1.439 0.911 Vibration 117 0.779 1.437 0.908 Vibration 118 0.786 1.419 0.880 Vibration 119 0.802 1.378 0.819 Vibration 120 0.806 1.368 0.806 Vibration 121 0.816 1.344 0.774 Vibration 122 0.820 1.335 0.761 Vibration 123 0.826 1.318 0.739 Vibration 124 0.840 1.285 0.699 Vibration 125 0.843 1.278 0.691 Vibration 126 0.847 1.269 0.679 Vibration 127 0.862 1.234 0.640 Vibration 128 0.875 1.205 0.609 Vibration 129 0.879 1.197 0.601 Vibration 130 0.881 1.193 0.597 Vibration 131 0.885 1.183 0.586 Vibration 132 0.893 1.166 0.569 Vibration 133 0.896 1.159 0.562 Vibration 134 0.902 1.146 0.551 Vibration 135 0.907 1.136 0.541 Vibration 136 0.913 1.123 0.529 Vibration 137 0.920 1.108 0.515 Vibration 138 0.922 1.104 0.511 Vibration 139 0.929 1.089 0.498 Vibration 140 0.941 1.066 0.478 Vibration 141 0.949 1.050 0.465 Vibration 142 0.955 1.037 0.454 Vibration 143 0.958 1.033 0.450 Vibration 144 0.963 1.022 0.442 Vibration 145 0.966 1.017 0.438 Vibration 146 0.968 1.013 0.435 Vibration 147 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot -520.391559 -1198.245847 Total V=0 59.243124 136.412335 Vib (Bot) -538.164499 -1239.169552 Vib (Bot) 1 0.177007D+02 1.247991 2.873606 Vib (Bot) 2 0.160119D+02 1.204442 2.773331 Vib (Bot) 3 0.128174D+02 1.107801 2.550806 Vib (Bot) 4 0.894858D+01 0.951754 2.191495 Vib (Bot) 5 0.791778D+01 0.898603 2.069111 Vib (Bot) 6 0.668295D+01 0.824968 1.899559 Vib (Bot) 7 0.615378D+01 0.789142 1.817067 Vib (Bot) 8 0.537476D+01 0.730359 1.681713 Vib (Bot) 9 0.522928D+01 0.718442 1.654274 Vib (Bot) 10 0.509467D+01 0.707116 1.628195 Vib (Bot) 11 0.492088D+01 0.692043 1.593488 Vib (Bot) 12 0.457738D+01 0.660617 1.521127 Vib (Bot) 13 0.440648D+01 0.644092 1.483077 Vib (Bot) 14 0.421593D+01 0.624893 1.438870 Vib (Bot) 15 0.408645D+01 0.611346 1.407676 Vib (Bot) 16 0.402352D+01 0.604606 1.392157 Vib (Bot) 17 0.392692D+01 0.594052 1.367856 Vib (Bot) 18 0.364762D+01 0.562009 1.294075 Vib (Bot) 19 0.353927D+01 0.548913 1.263920 Vib (Bot) 20 0.340351D+01 0.531927 1.224807 Vib (Bot) 21 0.323884D+01 0.510389 1.175214 Vib (Bot) 22 0.319295D+01 0.504191 1.160944 Vib (Bot) 23 0.307629D+01 0.488027 1.123725 Vib (Bot) 24 0.303654D+01 0.482379 1.110718 Vib (Bot) 25 0.287328D+01 0.458378 1.055455 Vib (Bot) 26 0.267336D+01 0.427057 0.983336 Vib (Bot) 27 0.264691D+01 0.422739 0.973392 Vib (Bot) 28 0.252561D+01 0.402367 0.926483 Vib (Bot) 29 0.242561D+01 0.384820 0.886082 Vib (Bot) 30 0.235787D+01 0.372519 0.857757 Vib (Bot) 31 0.225813D+01 0.353749 0.814537 Vib (Bot) 32 0.221739D+01 0.345842 0.796332 Vib (Bot) 33 0.212985D+01 0.328348 0.756050 Vib (Bot) 34 0.206810D+01 0.315572 0.726631 Vib (Bot) 35 0.202738D+01 0.306934 0.706743 Vib (Bot) 36 0.199751D+01 0.300490 0.691903 Vib (Bot) 37 0.193896D+01 0.287570 0.662153 Vib (Bot) 38 0.190089D+01 0.278958 0.642324 Vib (Bot) 39 0.188841D+01 0.276096 0.635735 Vib (Bot) 40 0.182332D+01 0.260863 0.600659 Vib (Bot) 41 0.179538D+01 0.254157 0.585218 Vib (Bot) 42 0.174274D+01 0.241234 0.555461 Vib (Bot) 43 0.168306D+01 0.226100 0.520615 Vib (Bot) 44 0.167718D+01 0.224579 0.517112 Vib (Bot) 45 0.165317D+01 0.218318 0.502697 Vib (Bot) 46 0.163030D+01 0.212268 0.488766 Vib (Bot) 47 0.157195D+01 0.196438 0.452316 Vib (Bot) 48 0.156416D+01 0.194282 0.447351 Vib (Bot) 49 0.152733D+01 0.183932 0.423520 Vib (Bot) 50 0.146749D+01 0.166575 0.383554 Vib (Bot) 51 0.141540D+01 0.150881 0.347415 Vib (Bot) 52 0.138654D+01 0.141933 0.326812 Vib (Bot) 53 0.136186D+01 0.134131 0.308849 Vib (Bot) 54 0.133993D+01 0.127082 0.292617 Vib (Bot) 55 0.133140D+01 0.124310 0.286234 Vib (Bot) 56 0.132085D+01 0.120854 0.278276 Vib (Bot) 57 0.130348D+01 0.115106 0.265041 Vib (Bot) 58 0.125778D+01 0.099605 0.229348 Vib (Bot) 59 0.121949D+01 0.086179 0.198436 Vib (Bot) 60 0.121221D+01 0.083579 0.192447 Vib (Bot) 61 0.116237D+01 0.065343 0.150457 Vib (Bot) 62 0.114230D+01 0.057780 0.133044 Vib (Bot) 63 0.113204D+01 0.053861 0.124020 Vib (Bot) 64 0.108271D+01 0.034510 0.079463 Vib (Bot) 65 0.107427D+01 0.031113 0.071640 Vib (Bot) 66 0.104381D+01 0.018621 0.042876 Vib (Bot) 67 0.103619D+01 0.015438 0.035548 Vib (Bot) 68 0.102167D+01 0.009311 0.021439 Vib (Bot) 69 0.991933D+00 -0.003518 -0.008099 Vib (Bot) 70 0.968106D+00 -0.014077 -0.032414 Vib (Bot) 71 0.946887D+00 -0.023702 -0.054575 Vib (Bot) 72 0.936341D+00 -0.028566 -0.065776 Vib (Bot) 73 0.923580D+00 -0.034526 -0.079498 Vib (Bot) 74 0.897835D+00 -0.046804 -0.107769 Vib (Bot) 75 0.864571D+00 -0.063199 -0.145521 Vib (Bot) 76 0.860633D+00 -0.065182 -0.150087 Vib (Bot) 77 0.848890D+00 -0.071149 -0.163826 Vib (Bot) 78 0.842376D+00 -0.074494 -0.171528 Vib (Bot) 79 0.830727D+00 -0.080542 -0.185455 Vib (Bot) 80 0.816519D+00 -0.088034 -0.202705 Vib (Bot) 81 0.808461D+00 -0.092341 -0.212623 Vib (Bot) 82 0.789683D+00 -0.102547 -0.236123 Vib (Bot) 83 0.767084D+00 -0.115157 -0.265159 Vib (Bot) 84 0.736696D+00 -0.132711 -0.305579 Vib (Bot) 85 0.711369D+00 -0.147905 -0.340564 Vib (Bot) 86 0.699949D+00 -0.154934 -0.356748 Vib (Bot) 87 0.689925D+00 -0.161198 -0.371172 Vib (Bot) 88 0.673620D+00 -0.171585 -0.395090 Vib (Bot) 89 0.666268D+00 -0.176351 -0.406064 Vib (Bot) 90 0.657209D+00 -0.182296 -0.419753 Vib (Bot) 91 0.642072D+00 -0.192416 -0.443054 Vib (Bot) 92 0.624381D+00 -0.204551 -0.470995 Vib (Bot) 93 0.617257D+00 -0.209534 -0.482470 Vib (Bot) 94 0.606065D+00 -0.217481 -0.500768 Vib (Bot) 95 0.601541D+00 -0.220735 -0.508260 Vib (Bot) 96 0.595738D+00 -0.224945 -0.517955 Vib (Bot) 97 0.564702D+00 -0.248181 -0.571458 Vib (Bot) 98 0.558143D+00 -0.253254 -0.583140 Vib (Bot) 99 0.554659D+00 -0.255974 -0.589402 Vib (Bot) 100 0.537522D+00 -0.269604 -0.620786 Vib (Bot) 101 0.529131D+00 -0.276437 -0.636519 Vib (Bot) 102 0.527171D+00 -0.278049 -0.640231 Vib (Bot) 103 0.514546D+00 -0.288575 -0.664470 Vib (Bot) 104 0.507493D+00 -0.294570 -0.678273 Vib (Bot) 105 0.498921D+00 -0.301969 -0.695308 Vib (Bot) 106 0.494667D+00 -0.305687 -0.703870 Vib (Bot) 107 0.492197D+00 -0.307861 -0.708876 Vib (Bot) 108 0.488641D+00 -0.311010 -0.716126 Vib (Bot) 109 0.482928D+00 -0.316117 -0.727887 Vib (Bot) 110 0.480850D+00 -0.317990 -0.732199 Vib (Bot) 111 0.476918D+00 -0.321556 -0.740410 Vib (Bot) 112 0.461485D+00 -0.335842 -0.773305 Vib (Bot) 113 0.460047D+00 -0.337198 -0.776426 Vib (Bot) 114 0.455296D+00 -0.341706 -0.786808 Vib (Bot) 115 0.453452D+00 -0.343469 -0.790866 Vib (Bot) 116 0.425573D+00 -0.371026 -0.854319 Vib (Bot) 117 0.424160D+00 -0.372470 -0.857644 Vib (Bot) 118 0.413479D+00 -0.383546 -0.883148 Vib (Bot) 119 0.389934D+00 -0.409009 -0.941778 Vib (Bot) 120 0.385082D+00 -0.414447 -0.954299 Vib (Bot) 121 0.372585D+00 -0.428775 -0.987291 Vib (Bot) 122 0.367771D+00 -0.434423 -1.000296 Vib (Bot) 123 0.359538D+00 -0.444256 -1.022937 Vib (Bot) 124 0.344297D+00 -0.463067 -1.066251 Vib (Bot) 125 0.341052D+00 -0.467180 -1.075721 Vib (Bot) 126 0.336763D+00 -0.472675 -1.088375 Vib (Bot) 127 0.321966D+00 -0.492190 -1.133308 Vib (Bot) 128 0.310015D+00 -0.508617 -1.171135 Vib (Bot) 129 0.307082D+00 -0.512745 -1.180639 Vib (Bot) 130 0.305327D+00 -0.515235 -1.186372 Vib (Bot) 131 0.301457D+00 -0.520774 -1.199127 Vib (Bot) 132 0.294979D+00 -0.530209 -1.220851 Vib (Bot) 133 0.292295D+00 -0.534179 -1.229993 Vib (Bot) 134 0.287769D+00 -0.540957 -1.245599 Vib (Bot) 135 0.284058D+00 -0.546593 -1.258577 Vib (Bot) 136 0.279495D+00 -0.553626 -1.274771 Vib (Bot) 137 0.274084D+00 -0.562116 -1.294320 Vib (Bot) 138 0.272803D+00 -0.564151 -1.299005 Vib (Bot) 139 0.267690D+00 -0.572367 -1.317924 Vib (Bot) 140 0.259940D+00 -0.585127 -1.347305 Vib (Bot) 141 0.254741D+00 -0.593901 -1.367508 Vib (Bot) 142 0.250641D+00 -0.600947 -1.383732 Vib (Bot) 143 0.249111D+00 -0.603607 -1.389856 Vib (Bot) 144 0.245933D+00 -0.609184 -1.402698 Vib (Bot) 145 0.244255D+00 -0.612156 -1.409542 Vib (Bot) 146 0.242948D+00 -0.614487 -1.414909 Vib (Bot) 147 0.236529D+00 -0.626115 -1.441684 Vib (V=0) 41.470185 95.488630 Vib (V=0) 1 0.182078D+02 1.260257 2.901849 Vib (V=0) 2 0.165197D+02 1.218002 2.804552 Vib (V=0) 3 0.133272D+02 1.124738 2.589805 Vib (V=0) 4 0.946254D+01 0.976008 2.247341 Vib (V=0) 5 0.843355D+01 0.926010 2.132218 Vib (V=0) 6 0.720162D+01 0.857431 1.974307 Vib (V=0) 7 0.667406D+01 0.824390 1.898229 Vib (V=0) 8 0.589796D+01 0.770702 1.774607 Vib (V=0) 9 0.575313D+01 0.759904 1.749744 Vib (V=0) 10 0.561915D+01 0.749670 1.726180 Vib (V=0) 11 0.544622D+01 0.736095 1.694922 Vib (V=0) 12 0.510461D+01 0.707962 1.630144 Vib (V=0) 13 0.493476D+01 0.693266 1.596304 Vib (V=0) 14 0.474547D+01 0.676280 1.557191 Vib (V=0) 15 0.461692D+01 0.664353 1.529729 Vib (V=0) 16 0.455447D+01 0.658438 1.516109 Vib (V=0) 17 0.445863D+01 0.649201 1.494841 Vib (V=0) 18 0.418173D+01 0.621356 1.430725 Vib (V=0) 19 0.407441D+01 0.610065 1.404726 Vib (V=0) 20 0.394004D+01 0.595501 1.371191 Vib (V=0) 21 0.377720D+01 0.577170 1.328984 Vib (V=0) 22 0.373186D+01 0.571925 1.316906 Vib (V=0) 23 0.361666D+01 0.558308 1.285551 Vib (V=0) 24 0.357743D+01 0.553571 1.274644 Vib (V=0) 25 0.341646D+01 0.533577 1.228605 Vib (V=0) 26 0.321972D+01 0.507817 1.169293 Vib (V=0) 27 0.319372D+01 0.504297 1.161186 Vib (V=0) 28 0.307463D+01 0.487793 1.123184 Vib (V=0) 29 0.297660D+01 0.473721 1.090783 Vib (V=0) 30 0.291030D+01 0.463937 1.068255 Vib (V=0) 31 0.281282D+01 0.449143 1.034189 Vib (V=0) 32 0.277307D+01 0.442960 1.019953 Vib (V=0) 33 0.268775D+01 0.429389 0.988704 Vib (V=0) 34 0.262768D+01 0.419573 0.966103 Vib (V=0) 35 0.258812D+01 0.412985 0.950933 Vib (V=0) 36 0.255914D+01 0.408094 0.939671 Vib (V=0) 37 0.250239D+01 0.398356 0.917248 Vib (V=0) 38 0.246555D+01 0.391914 0.902416 Vib (V=0) 39 0.245348D+01 0.389783 0.897508 Vib (V=0) 40 0.239063D+01 0.378513 0.871559 Vib (V=0) 41 0.236370D+01 0.373593 0.860230 Vib (V=0) 42 0.231305D+01 0.364185 0.838568 Vib (V=0) 43 0.225576D+01 0.353293 0.813488 Vib (V=0) 44 0.225012D+01 0.352206 0.810984 Vib (V=0) 45 0.222713D+01 0.347746 0.800714 Vib (V=0) 46 0.220525D+01 0.343458 0.790842 Vib (V=0) 47 0.214955D+01 0.332348 0.765260 Vib (V=0) 48 0.214213D+01 0.330847 0.761803 Vib (V=0) 49 0.210709D+01 0.323683 0.745307 Vib (V=0) 50 0.205033D+01 0.311824 0.718002 Vib (V=0) 51 0.200112D+01 0.301274 0.693708 Vib (V=0) 52 0.197394D+01 0.295334 0.680031 Vib (V=0) 53 0.195074D+01 0.290200 0.668210 Vib (V=0) 54 0.193018D+01 0.285597 0.657612 Vib (V=0) 55 0.192219D+01 0.283797 0.653468 Vib (V=0) 56 0.191232D+01 0.281561 0.648317 Vib (V=0) 57 0.189609D+01 0.277859 0.639795 Vib (V=0) 58 0.185352D+01 0.267997 0.617085 Vib (V=0) 59 0.181802D+01 0.259598 0.597745 Vib (V=0) 60 0.181128D+01 0.257986 0.594034 Vib (V=0) 61 0.176534D+01 0.246829 0.568345 Vib (V=0) 62 0.174694D+01 0.242277 0.557864 Vib (V=0) 63 0.173754D+01 0.239935 0.552471 Vib (V=0) 64 0.169258D+01 0.228550 0.526255 Vib (V=0) 65 0.168493D+01 0.226581 0.521722 Vib (V=0) 66 0.165738D+01 0.219423 0.505240 Vib (V=0) 67 0.165051D+01 0.217619 0.501087 Vib (V=0) 68 0.163746D+01 0.214170 0.493145 Vib (V=0) 69 0.161082D+01 0.207048 0.476746 Vib (V=0) 70 0.158960D+01 0.201288 0.463483 Vib (V=0) 71 0.157079D+01 0.196119 0.451580 Vib (V=0) 72 0.156148D+01 0.193536 0.445632 Vib (V=0) 73 0.155024D+01 0.190398 0.438408 Vib (V=0) 74 0.152767D+01 0.184030 0.423744 Vib (V=0) 75 0.149874D+01 0.175727 0.404625 Vib (V=0) 76 0.149533D+01 0.174738 0.402349 Vib (V=0) 77 0.148520D+01 0.171784 0.395548 Vib (V=0) 78 0.147959D+01 0.170142 0.391765 Vib (V=0) 79 0.146959D+01 0.167196 0.384984 Vib (V=0) 80 0.145745D+01 0.163593 0.376686 Vib (V=0) 81 0.145058D+01 0.161543 0.371966 Vib (V=0) 82 0.143467D+01 0.156751 0.360932 Vib (V=0) 83 0.141565D+01 0.150956 0.347590 Vib (V=0) 84 0.139035D+01 0.143124 0.329555 Vib (V=0) 85 0.136951D+01 0.136565 0.314452 Vib (V=0) 86 0.136019D+01 0.133600 0.307625 Vib (V=0) 87 0.135205D+01 0.130994 0.301625 Vib (V=0) 88 0.133891D+01 0.126750 0.291853 Vib (V=0) 89 0.133301D+01 0.124835 0.287443 Vib (V=0) 90 0.132579D+01 0.122474 0.282006 Vib (V=0) 91 0.131379D+01 0.118526 0.272917 Vib (V=0) 92 0.129991D+01 0.113912 0.262293 Vib (V=0) 93 0.129436D+01 0.112055 0.258016 Vib (V=0) 94 0.128569D+01 0.109138 0.251299 Vib (V=0) 95 0.128221D+01 0.107959 0.248585 Vib (V=0) 96 0.127776D+01 0.106448 0.245105 Vib (V=0) 97 0.125425D+01 0.098383 0.226535 Vib (V=0) 98 0.124935D+01 0.096684 0.222623 Vib (V=0) 99 0.124676D+01 0.095782 0.220546 Vib (V=0) 100 0.123412D+01 0.091357 0.210357 Vib (V=0) 101 0.122800D+01 0.089197 0.205384 Vib (V=0) 102 0.122657D+01 0.088694 0.204224 Vib (V=0) 103 0.121747D+01 0.085457 0.196772 Vib (V=0) 104 0.121242D+01 0.083655 0.192622 Vib (V=0) 105 0.120634D+01 0.081471 0.187594 Vib (V=0) 106 0.120335D+01 0.080391 0.185106 Vib (V=0) 107 0.120161D+01 0.079764 0.183663 Vib (V=0) 108 0.119912D+01 0.078863 0.181589 Vib (V=0) 109 0.119514D+01 0.077419 0.178263 Vib (V=0) 110 0.119370D+01 0.076894 0.177056 Vib (V=0) 111 0.119098D+01 0.075904 0.174775 Vib (V=0) 112 0.118042D+01 0.072036 0.165869 Vib (V=0) 113 0.117944D+01 0.071677 0.165043 Vib (V=0) 114 0.117624D+01 0.070494 0.162319 Vib (V=0) 115 0.117500D+01 0.070036 0.161264 Vib (V=0) 116 0.115659D+01 0.063180 0.145477 Vib (V=0) 117 0.115568D+01 0.062836 0.144686 Vib (V=0) 118 0.114882D+01 0.060251 0.138734 Vib (V=0) 119 0.113407D+01 0.054641 0.125816 Vib (V=0) 120 0.113110D+01 0.053501 0.123191 Vib (V=0) 121 0.112355D+01 0.050594 0.116497 Vib (V=0) 122 0.112069D+01 0.049485 0.113944 Vib (V=0) 123 0.111585D+01 0.047605 0.109614 Vib (V=0) 124 0.110708D+01 0.044177 0.101722 Vib (V=0) 125 0.110524D+01 0.043457 0.100063 Vib (V=0) 126 0.110283D+01 0.042510 0.097884 Vib (V=0) 127 0.109470D+01 0.039293 0.090476 Vib (V=0) 128 0.108831D+01 0.036753 0.084626 Vib (V=0) 129 0.108677D+01 0.036138 0.083210 Vib (V=0) 130 0.108585D+01 0.035771 0.082367 Vib (V=0) 131 0.108385D+01 0.034968 0.080516 Vib (V=0) 132 0.108053D+01 0.033636 0.077450 Vib (V=0) 133 0.107917D+01 0.033089 0.076191 Vib (V=0) 134 0.107690D+01 0.032174 0.074084 Vib (V=0) 135 0.107506D+01 0.031431 0.072372 Vib (V=0) 136 0.107282D+01 0.030525 0.070286 Vib (V=0) 137 0.107019D+01 0.029463 0.067841 Vib (V=0) 138 0.106958D+01 0.029213 0.067266 Vib (V=0) 139 0.106715D+01 0.028225 0.064991 Vib (V=0) 140 0.106353D+01 0.026751 0.061596 Vib (V=0) 141 0.106115D+01 0.025778 0.059356 Vib (V=0) 142 0.105930D+01 0.025021 0.057612 Vib (V=0) 143 0.105862D+01 0.024740 0.056966 Vib (V=0) 144 0.105721D+01 0.024161 0.055633 Vib (V=0) 145 0.105647D+01 0.023858 0.054935 Vib (V=0) 146 0.105590D+01 0.023622 0.054392 Vib (V=0) 147 0.105312D+01 0.022479 0.051761 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176926D+10 9.247791 21.293825 Rotational 0.335080D+09 8.525149 19.629880 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000028573 -0.000001790 -0.000055726 2 1 -0.000015511 -0.000003017 0.000017953 3 6 -0.000018787 0.000011279 0.000002200 4 1 -0.000000735 -0.000003773 0.000003204 5 6 0.000021484 -0.000016431 0.000002125 6 1 -0.000005854 0.000002678 -0.000006802 7 1 0.000000294 -0.000000626 -0.000003451 8 6 -0.000014538 0.000001452 0.000006737 9 1 0.000000652 0.000001461 0.000006224 10 1 -0.000001135 -0.000002210 0.000001640 11 16 -0.000011368 0.000017994 0.000004445 12 6 0.000000311 -0.000000668 0.000003801 13 1 0.000000018 0.000000644 -0.000000253 14 1 0.000000255 -0.000000780 0.000000168 15 1 -0.000000120 0.000001411 -0.000001019 16 6 0.000024079 -0.000034771 -0.000018506 17 8 -0.000016339 0.000015672 0.000002484 18 7 -0.000013712 0.000005225 -0.000000667 19 1 0.000004831 0.000000144 0.000002249 20 6 0.000001517 -0.000016537 -0.000011787 21 1 0.000003708 0.000000591 0.000002550 22 6 0.000000243 0.000011742 -0.000000283 23 1 0.000000106 -0.000002539 -0.000000877 24 1 -0.000000497 -0.000002193 0.000000089 25 16 -0.000005910 -0.000004316 0.000001924 26 6 -0.000008386 0.000023653 0.000023963 27 8 0.000006251 -0.000011094 -0.000001246 28 7 -0.000008860 -0.000012698 -0.000008234 29 1 0.000000802 0.000001579 0.000000360 30 6 0.000002645 0.000005175 0.000000900 31 1 0.000001420 0.000000302 -0.000001728 32 6 -0.000004416 0.000001912 0.000003467 33 1 0.000000552 -0.000001634 -0.000001443 34 1 0.000000803 0.000000518 -0.000001181 35 16 0.000001138 -0.000004961 -0.000003012 36 6 -0.000005770 0.000005769 -0.000008751 37 8 0.000003072 -0.000006858 0.000000650 38 7 0.000004446 0.000013328 0.000005364 39 1 -0.000000523 -0.000005039 0.000001048 40 6 -0.000002195 -0.000007843 -0.000005564 41 1 -0.000000696 -0.000000152 0.000000139 42 6 -0.000001727 0.000000914 0.000001777 43 1 0.000000564 0.000000284 0.000000054 44 1 0.000000363 0.000000653 -0.000001376 45 6 0.000003216 -0.000001800 -0.000001471 46 7 -0.000004310 0.000000399 0.000006807 47 1 0.000000176 0.000000170 0.000001914 48 6 0.000001044 -0.000001586 -0.000002650 49 1 0.000000512 0.000000039 -0.000001160 50 7 0.000009713 0.000002358 -0.000013242 51 6 -0.000000999 0.000000287 0.000005559 52 1 0.000000081 0.000000254 -0.000001505 53 6 0.000001443 0.000003641 -0.000007855 54 8 -0.000001831 -0.000001149 0.000004691 55 26 0.000001192 -0.000011677 -0.000004999 56 6 -0.000000405 0.000011331 0.000007356 57 6 -0.000001286 0.000004729 0.000003894 58 6 -0.000006174 0.000004156 0.000026454 59 6 -0.000005528 0.000015333 0.000004647 60 7 0.000003794 0.000002969 0.000012479 61 6 -0.000003059 -0.000003979 -0.000010163 62 6 -0.000006107 0.000003900 0.000011425 63 6 -0.000000303 0.000006689 -0.000003753 64 6 -0.000003264 -0.000006757 -0.000008648 65 6 0.000008187 0.000001155 0.000000162 66 6 -0.000010179 0.000001890 -0.000000819 67 6 0.000015655 -0.000010174 -0.000003897 68 6 0.000008296 -0.000010262 0.000001458 69 8 -0.000006990 0.000010929 0.000001709 70 8 -0.000009747 0.000013588 0.000028718 71 7 0.000010218 0.000013313 0.000011747 72 6 -0.000010037 -0.000003352 -0.000011646 73 6 0.000005592 -0.000004421 0.000000826 74 6 -0.000003821 -0.000002186 0.000002133 75 6 0.000001273 -0.000013643 -0.000016913 76 6 -0.000000444 0.000003443 0.000000412 77 6 0.000008324 0.000007695 -0.000004348 78 6 -0.000000760 -0.000000465 0.000000479 79 7 -0.000011533 -0.000001290 -0.000000108 80 6 0.000016009 -0.000009629 -0.000022475 81 6 -0.000014064 0.000001856 0.000014480 82 6 0.000011859 0.000020676 -0.000007461 83 6 0.000001126 -0.000015724 0.000000424 84 6 0.000007974 -0.000000205 -0.000001221 85 6 -0.000002318 -0.000000856 0.000003559 86 6 0.000002264 0.000002616 -0.000001559 87 7 0.000009555 0.000029591 0.000005615 88 6 0.000002227 -0.000018147 -0.000012118 89 6 -0.000005304 0.000003959 0.000009016 90 6 -0.000002978 0.000001245 -0.000012823 91 6 0.000002757 -0.000032630 0.000001605 92 6 0.000000355 -0.000000031 0.000000666 93 6 0.000001729 -0.000005539 0.000006312 94 6 -0.000003276 0.000008792 -0.000006433 95 6 0.000006249 -0.000003842 -0.000002185 96 8 -0.000002326 0.000005129 0.000000055 97 8 -0.000003519 -0.000001114 0.000000601 98 1 -0.000000637 0.000000125 -0.000000861 99 1 0.000000180 -0.000000176 0.000000066 100 1 -0.000000589 0.000001744 0.000000231 101 1 -0.000000299 -0.000003277 0.000000915 102 1 -0.000000805 0.000002670 -0.000000761 103 1 -0.000005437 -0.000001298 0.000000669 104 1 0.000001987 0.000000333 -0.000001018 105 1 0.000000800 -0.000002290 0.000001475 106 1 -0.000000345 -0.000001501 0.000000110 107 1 -0.000002631 0.000001665 -0.000003576 108 1 -0.000003708 -0.000002554 0.000003632 109 1 -0.000001207 -0.000000885 -0.000000283 110 1 0.000002126 -0.000000693 0.000003857 111 1 0.000000609 -0.000000812 0.000002685 112 1 -0.000000417 0.000000991 0.000000491 113 1 -0.000000201 0.000000507 0.000000394 114 1 0.000000868 0.000000342 -0.000000835 115 1 -0.000000089 -0.000000215 -0.000000218 116 1 0.000000450 -0.000000136 -0.000000439 117 1 0.000000599 -0.000001015 -0.000000341 118 1 -0.000009431 0.000000658 0.000007569 119 1 -0.000005242 -0.000001338 0.000001284 120 1 -0.000001767 0.000001132 0.000001498 121 1 -0.000001245 0.000001598 -0.000000103 122 1 0.000005074 0.000001481 0.000000806 123 1 -0.000000255 -0.000001050 -0.000000241 124 1 0.000000384 -0.000001082 -0.000001210 125 1 0.000000994 -0.000000908 -0.000000690 126 1 0.000001243 -0.000001348 -0.000001597 127 1 -0.000001402 -0.000002104 0.000001614 128 1 -0.000003212 -0.000000608 -0.000001295 129 1 0.000000689 -0.000000450 0.000000152 130 6 -0.000006939 0.000004196 0.000014772 131 8 0.000011581 -0.000002070 -0.000008243 132 6 0.000000622 -0.000013395 -0.000007109 133 1 0.000000425 0.000000804 -0.000000430 134 1 -0.000002784 0.000001643 0.000000719 135 1 0.000002626 0.000004586 0.000001966 136 7 -0.000014281 0.000028879 0.000008462 137 1 0.000025471 -0.000009033 0.000005954 138 1 -0.000008654 -0.000002741 0.000000283 139 6 0.000017567 -0.000006549 -0.000010764 140 8 -0.000004888 0.000000242 0.000002611 141 6 -0.000004936 -0.000002694 -0.000000074 142 1 0.000001666 -0.000000162 -0.000001270 143 1 0.000000070 0.000000640 -0.000000956 144 1 0.000001457 0.000001259 0.000000825 145 7 0.000002388 -0.000014177 -0.000008421 146 1 0.000000370 0.000000126 0.000001628 147 1 0.000001061 0.000002784 0.000001108 148 6 0.000004682 0.000023534 0.000011206 149 8 -0.000001430 -0.000006210 -0.000006710 150 6 0.000007869 -0.000003254 0.000005761 151 1 -0.000003512 -0.000002158 -0.000004937 152 1 -0.000000265 -0.000002506 -0.000003839 153 1 0.000000629 -0.000000272 0.000000708 154 7 0.000002448 0.000000971 0.000001864 155 1 -0.000001637 -0.000000199 0.000001446 156 1 0.000000002 0.000000125 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055726 RMS 0.000007871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Apr 2 03:18:42 2025, MaxMem= 4026531840 cpu: 11.8 elap: 0.7 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000104715 RMS 0.000012817 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00020 0.00032 0.00036 0.00060 0.00078 Eigenvalues --- 0.00087 0.00088 0.00097 0.00137 0.00189 Eigenvalues --- 0.00207 0.00226 0.00242 0.00261 0.00263 Eigenvalues --- 0.00278 0.00297 0.00303 0.00334 0.00379 Eigenvalues --- 0.00426 0.00456 0.00466 0.00488 0.00509 Eigenvalues --- 0.00510 0.00553 0.00561 0.00594 0.00617 Eigenvalues --- 0.00652 0.00678 0.00706 0.00747 0.00761 Eigenvalues --- 0.00805 0.00867 0.00896 0.00922 0.00967 Eigenvalues --- 0.01006 0.01036 0.01083 0.01131 0.01157 Eigenvalues --- 0.01208 0.01231 0.01293 0.01322 0.01341 Eigenvalues --- 0.01354 0.01411 0.01472 0.01484 0.01513 Eigenvalues --- 0.01546 0.01563 0.01602 0.01621 0.01674 Eigenvalues --- 0.01689 0.01732 0.01777 0.01807 0.01856 Eigenvalues --- 0.01898 0.01969 0.01991 0.02021 0.02062 Eigenvalues --- 0.02156 0.02248 0.02311 0.02423 0.02542 Eigenvalues --- 0.02677 0.02691 0.02777 0.02793 0.02882 Eigenvalues --- 0.02934 0.03021 0.03121 0.03184 0.03259 Eigenvalues --- 0.03413 0.03484 0.03626 0.03640 0.03662 Eigenvalues --- 0.03810 0.03820 0.03839 0.03977 0.03996 Eigenvalues --- 0.04014 0.04102 0.04153 0.04200 0.04219 Eigenvalues --- 0.04299 0.04313 0.04387 0.04400 0.04421 Eigenvalues --- 0.04447 0.04502 0.04539 0.04584 0.04643 Eigenvalues --- 0.04659 0.04677 0.04688 0.04774 0.04792 Eigenvalues --- 0.04806 0.04860 0.04886 0.04964 0.05013 Eigenvalues --- 0.05106 0.05159 0.05198 0.05367 0.05398 Eigenvalues --- 0.05423 0.05547 0.05577 0.05607 0.05657 Eigenvalues --- 0.05684 0.05699 0.05714 0.05767 0.05810 Eigenvalues --- 0.05914 0.05937 0.05974 0.05996 0.06058 Eigenvalues --- 0.06066 0.06115 0.06119 0.06124 0.06136 Eigenvalues --- 0.06139 0.06203 0.06239 0.06299 0.06350 Eigenvalues --- 0.06518 0.06569 0.06685 0.06848 0.07066 Eigenvalues --- 0.07268 0.07500 0.07551 0.07663 0.07782 Eigenvalues --- 0.07888 0.07955 0.08058 0.08068 0.08120 Eigenvalues --- 0.08234 0.08443 0.08474 0.08656 0.08851 Eigenvalues --- 0.09276 0.09423 0.09769 0.09916 0.10145 Eigenvalues --- 0.10369 0.10541 0.10721 0.10733 0.10834 Eigenvalues --- 0.11005 0.11216 0.11397 0.11576 0.11815 Eigenvalues --- 0.11823 0.11937 0.12048 0.12084 0.12139 Eigenvalues --- 0.12189 0.12224 0.12256 0.12289 0.12318 Eigenvalues --- 0.12368 0.12377 0.12477 0.12552 0.12560 Eigenvalues --- 0.12613 0.12633 0.12688 0.12774 0.12847 Eigenvalues --- 0.12857 0.12964 0.13109 0.13157 0.13280 Eigenvalues --- 0.13298 0.13411 0.13542 0.13581 0.13733 Eigenvalues --- 0.13803 0.13867 0.14079 0.14164 0.14221 Eigenvalues --- 0.14247 0.14327 0.14396 0.14469 0.14551 Eigenvalues --- 0.14667 0.14729 0.14864 0.14939 0.14983 Eigenvalues --- 0.14997 0.15017 0.15073 0.15182 0.15387 Eigenvalues --- 0.15494 0.15656 0.15688 0.16092 0.16413 Eigenvalues --- 0.16462 0.16505 0.16885 0.16960 0.17100 Eigenvalues --- 0.17261 0.17541 0.17568 0.17685 0.18072 Eigenvalues --- 0.18223 0.18367 0.18587 0.18616 0.18722 Eigenvalues --- 0.19019 0.19059 0.19165 0.19222 0.19323 Eigenvalues --- 0.19379 0.19415 0.19571 0.19805 0.19938 Eigenvalues --- 0.20081 0.20188 0.20436 0.20555 0.20629 Eigenvalues --- 0.20770 0.20892 0.20974 0.21290 0.21391 Eigenvalues --- 0.21788 0.21860 0.21971 0.22138 0.22202 Eigenvalues --- 0.22464 0.22594 0.22677 0.22715 0.22852 Eigenvalues --- 0.23098 0.23148 0.23199 0.23352 0.23526 Eigenvalues --- 0.23584 0.23667 0.23869 0.24318 0.24599 Eigenvalues --- 0.25040 0.25340 0.25425 0.26158 0.26261 Eigenvalues --- 0.26629 0.27221 0.27353 0.27817 0.28109 Eigenvalues --- 0.28221 0.28274 0.28418 0.28490 0.28853 Eigenvalues --- 0.29032 0.29244 0.29307 0.29671 0.29967 Eigenvalues --- 0.30024 0.30166 0.30887 0.30978 0.31064 Eigenvalues --- 0.31287 0.31978 0.32135 0.32277 0.32334 Eigenvalues --- 0.32456 0.32524 0.32586 0.32615 0.32666 Eigenvalues --- 0.32712 0.32755 0.32979 0.33035 0.33086 Eigenvalues --- 0.33174 0.33192 0.33242 0.33312 0.33338 Eigenvalues --- 0.33361 0.33409 0.33428 0.33488 0.33551 Eigenvalues --- 0.33594 0.33629 0.33663 0.33696 0.33723 Eigenvalues --- 0.33804 0.33848 0.33892 0.33923 0.33928 Eigenvalues --- 0.33942 0.34005 0.34029 0.34095 0.34105 Eigenvalues --- 0.34167 0.34193 0.34223 0.34254 0.34259 Eigenvalues --- 0.34347 0.34375 0.34432 0.34466 0.34481 Eigenvalues --- 0.34515 0.34541 0.34603 0.34612 0.34667 Eigenvalues --- 0.34677 0.34699 0.34769 0.34851 0.34911 Eigenvalues --- 0.34934 0.34963 0.35159 0.35168 0.35223 Eigenvalues --- 0.35225 0.35251 0.35291 0.35318 0.35341 Eigenvalues --- 0.35448 0.35703 0.36032 0.36123 0.36547 Eigenvalues --- 0.36567 0.36756 0.36930 0.37561 0.37693 Eigenvalues --- 0.37987 0.38194 0.38326 0.38446 0.38923 Eigenvalues --- 0.39291 0.39786 0.39834 0.40081 0.40291 Eigenvalues --- 0.40944 0.41764 0.42033 0.42301 0.42621 Eigenvalues --- 0.42752 0.42909 0.43356 0.44032 0.44278 Eigenvalues --- 0.44587 0.44877 0.44952 0.45150 0.45373 Eigenvalues --- 0.46147 0.46245 0.46387 0.46558 0.46672 Eigenvalues --- 0.46849 0.47261 0.47608 0.47788 0.48132 Eigenvalues --- 0.48944 0.49647 0.50308 0.50604 0.51288 Eigenvalues --- 0.52682 0.53914 0.57140 0.57338 0.59538 Eigenvalues --- 0.68028 0.74743 0.75367 0.75901 0.77751 Eigenvalues --- 0.78651 0.79627 0.80625 0.81020 0.81131 Eigenvalues --- 0.82227 0.84419 0.89783 1.28606 1.58948 Eigenvalues --- 3.99380 5.02898 Angle between quadratic step and forces= 86.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00144429 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 1.70D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95772 -0.00002 0.00000 -0.00001 -0.00001 1.95771 R2 2.74683 0.00000 0.00000 -0.00004 -0.00004 2.74679 R3 2.58689 -0.00000 0.00000 0.00001 0.00001 2.58690 R4 2.06245 0.00000 0.00000 0.00000 0.00000 2.06246 R5 2.92405 -0.00003 0.00000 0.00001 0.00001 2.92406 R6 2.92971 -0.00001 0.00000 0.00001 0.00001 2.92972 R7 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R8 2.07276 0.00000 0.00000 -0.00000 -0.00000 2.07276 R9 2.88915 -0.00000 0.00000 0.00005 0.00005 2.88919 R10 2.06274 0.00000 0.00000 0.00004 0.00004 2.06278 R11 2.06062 -0.00000 0.00000 -0.00006 -0.00006 2.06056 R12 3.48382 0.00003 0.00000 0.00011 0.00011 3.48393 R13 3.44954 -0.00000 0.00000 -0.00001 -0.00001 3.44953 R14 4.80135 -0.00000 0.00000 0.00098 0.00098 4.80233 R15 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R16 2.06393 -0.00000 0.00000 0.00000 0.00000 2.06394 R17 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 R18 2.32724 0.00002 0.00000 0.00006 0.00006 2.32730 R19 2.57449 -0.00002 0.00000 -0.00014 -0.00014 2.57436 R20 1.91949 -0.00000 0.00000 -0.00004 -0.00004 1.91945 R21 2.76384 0.00000 0.00000 -0.00001 -0.00001 2.76383 R22 2.59935 -0.00001 0.00000 -0.00011 -0.00011 2.59924 R23 2.06887 -0.00000 0.00000 -0.00000 -0.00000 2.06886 R24 2.91685 -0.00001 0.00000 -0.00004 -0.00004 2.91681 R25 2.90636 0.00001 0.00000 0.00004 0.00004 2.90640 R26 2.06939 0.00000 0.00000 -0.00000 -0.00000 2.06939 R27 2.06737 0.00000 0.00000 0.00001 0.00001 2.06737 R28 3.46187 0.00001 0.00000 0.00001 0.00001 3.46188 R29 3.59372 -0.00001 0.00000 -0.00010 -0.00010 3.59362 R30 2.33241 0.00000 0.00000 -0.00001 -0.00001 2.33240 R31 2.54747 0.00000 0.00000 0.00001 0.00001 2.54748 R32 1.91289 -0.00000 0.00000 0.00000 0.00000 1.91289 R33 2.74482 0.00000 0.00000 -0.00001 -0.00001 2.74481 R34 2.58526 0.00001 0.00000 0.00005 0.00005 2.58532 R35 2.07082 -0.00000 0.00000 0.00000 0.00000 2.07082 R36 2.90895 0.00000 0.00000 0.00003 0.00003 2.90898 R37 2.91037 -0.00000 0.00000 -0.00003 -0.00003 2.91034 R38 2.06763 0.00000 0.00000 0.00001 0.00001 2.06764 R39 2.06582 -0.00000 0.00000 -0.00001 -0.00001 2.06582 R40 3.48082 -0.00000 0.00000 -0.00003 -0.00003 3.48080 R41 3.57565 -0.00000 0.00000 -0.00003 -0.00003 3.57562 R42 2.33695 0.00000 0.00000 0.00002 0.00002 2.33697 R43 2.56162 -0.00001 0.00000 -0.00004 -0.00004 2.56158 R44 1.93208 -0.00000 0.00000 -0.00001 -0.00001 1.93207 R45 2.75803 -0.00000 0.00000 0.00000 0.00000 2.75804 R46 2.06794 -0.00000 0.00000 0.00000 0.00000 2.06794 R47 2.91300 -0.00001 0.00000 -0.00002 -0.00002 2.91298 R48 2.92050 0.00000 0.00000 0.00001 0.00001 2.92051 R49 2.06211 0.00000 0.00000 -0.00000 -0.00000 2.06211 R50 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R51 2.82758 0.00000 0.00000 -0.00000 -0.00000 2.82758 R52 2.62404 0.00000 0.00000 0.00000 -0.00000 2.62404 R53 2.59449 -0.00000 0.00000 -0.00000 -0.00000 2.59449 R54 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 R55 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R56 2.04001 -0.00000 0.00000 -0.00000 -0.00000 2.04001 R57 2.49421 0.00000 0.00000 0.00000 0.00000 2.49421 R58 2.60662 -0.00000 0.00000 -0.00000 -0.00000 2.60661 R59 3.84806 0.00001 0.00000 0.00002 0.00002 3.84807 R60 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R61 2.33214 -0.00000 0.00000 -0.00001 -0.00001 2.33213 R62 2.56830 0.00000 0.00000 0.00001 0.00001 2.56831 R63 3.82751 -0.00002 0.00000 -0.00009 -0.00009 3.82742 R64 3.85995 -0.00001 0.00000 0.00000 0.00000 3.85996 R65 3.84315 0.00000 0.00000 -0.00003 -0.00003 3.84312 R66 3.80977 0.00001 0.00000 0.00000 0.00000 3.80978 R67 2.63853 -0.00001 0.00000 0.00002 0.00002 2.63855 R68 2.63332 -0.00003 0.00000 -0.00004 -0.00004 2.63328 R69 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R70 2.62102 0.00001 0.00000 0.00000 0.00000 2.62102 R71 2.64564 0.00001 0.00000 -0.00003 -0.00003 2.64562 R72 2.04977 0.00000 0.00000 0.00001 0.00001 2.04978 R73 2.64113 0.00001 0.00000 0.00004 0.00004 2.64117 R74 2.63637 -0.00002 0.00000 -0.00005 -0.00005 2.63631 R75 2.05088 -0.00000 0.00000 -0.00000 -0.00000 2.05087 R76 2.64354 -0.00001 0.00000 -0.00004 -0.00004 2.64351 R77 2.62404 0.00001 0.00000 0.00004 0.00004 2.62409 R78 2.05007 -0.00000 0.00000 -0.00001 -0.00001 2.05006 R79 2.58914 -0.00001 0.00000 -0.00001 -0.00001 2.58914 R80 2.59878 -0.00000 0.00000 0.00004 0.00004 2.59881 R81 2.76896 -0.00004 0.00000 -0.00002 -0.00002 2.76894 R82 2.58562 0.00002 0.00000 0.00003 0.00003 2.58565 R83 2.84488 -0.00000 0.00000 0.00002 0.00002 2.84491 R84 2.76116 0.00001 0.00000 -0.00003 -0.00003 2.76113 R85 2.83823 0.00000 0.00000 -0.00001 -0.00001 2.83822 R86 2.07180 -0.00000 0.00000 -0.00001 -0.00001 2.07179 R87 2.07234 -0.00000 0.00000 0.00000 0.00000 2.07234 R88 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 R89 2.92424 0.00001 0.00000 -0.00003 -0.00003 2.92421 R90 2.06915 0.00000 0.00000 0.00001 0.00001 2.06916 R91 2.07262 -0.00000 0.00000 0.00000 0.00000 2.07262 R92 2.92756 -0.00002 0.00000 -0.00004 -0.00004 2.92753 R93 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07494 R94 2.06714 0.00000 0.00000 0.00001 0.00001 2.06715 R95 2.35744 -0.00000 0.00000 -0.00003 -0.00003 2.35741 R96 2.42740 0.00002 0.00000 0.00004 0.00004 2.42744 R97 2.59031 0.00001 0.00000 0.00002 0.00002 2.59033 R98 2.59001 -0.00002 0.00000 -0.00003 -0.00003 2.58998 R99 2.73195 -0.00000 0.00000 -0.00002 -0.00002 2.73192 R100 2.60965 0.00000 0.00000 0.00000 0.00000 2.60965 R101 2.83952 -0.00000 0.00000 -0.00000 -0.00000 2.83952 R102 2.75613 -0.00001 0.00000 -0.00001 -0.00001 2.75612 R103 2.82689 -0.00000 0.00000 0.00003 0.00003 2.82692 R104 2.07063 0.00000 0.00000 0.00002 0.00002 2.07065 R105 2.07832 -0.00000 0.00000 -0.00001 -0.00001 2.07831 R106 2.06725 -0.00000 0.00000 -0.00002 -0.00002 2.06723 R107 2.90125 0.00000 0.00000 0.00001 0.00001 2.90125 R108 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R109 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 R110 2.06993 -0.00000 0.00000 -0.00000 -0.00000 2.06993 R111 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07266 R112 2.59669 -0.00000 0.00000 -0.00003 -0.00003 2.59666 R113 2.58026 -0.00000 0.00000 -0.00000 -0.00000 2.58026 R114 2.73734 0.00001 0.00000 0.00005 0.00005 2.73739 R115 2.60484 -0.00001 0.00000 -0.00005 -0.00005 2.60480 R116 2.83956 -0.00000 0.00000 -0.00001 -0.00001 2.83955 R117 2.75786 0.00001 0.00000 0.00007 0.00007 2.75793 R118 2.83134 -0.00000 0.00000 0.00001 0.00001 2.83135 R119 2.07589 -0.00000 0.00000 0.00002 0.00002 2.07591 R120 2.07818 0.00000 0.00000 -0.00001 -0.00001 2.07818 R121 2.06619 0.00000 0.00000 -0.00002 -0.00002 2.06617 R122 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90268 R123 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R124 2.06625 0.00000 0.00000 -0.00000 -0.00000 2.06624 R125 2.07009 -0.00000 0.00000 -0.00000 -0.00000 2.07009 R126 2.07258 -0.00000 0.00000 -0.00000 -0.00000 2.07258 R127 2.58738 -0.00000 0.00000 -0.00004 -0.00004 2.58734 R128 2.59113 0.00000 0.00000 0.00009 0.00009 2.59122 R129 2.75640 0.00000 0.00000 -0.00001 -0.00001 2.75639 R130 2.58481 0.00000 0.00000 0.00002 0.00002 2.58483 R131 2.83468 -0.00000 0.00000 -0.00000 -0.00000 2.83468 R132 2.77383 -0.00001 0.00000 -0.00003 -0.00003 2.77380 R133 2.83979 -0.00000 0.00000 0.00002 0.00002 2.83981 R134 2.07792 -0.00000 0.00000 -0.00001 -0.00001 2.07791 R135 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 R136 2.06743 -0.00000 0.00000 -0.00000 -0.00000 2.06742 R137 2.92933 -0.00001 0.00000 -0.00004 -0.00004 2.92930 R138 2.07508 -0.00000 0.00000 -0.00001 -0.00001 2.07508 R139 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 R140 2.97459 0.00000 0.00000 -0.00001 -0.00001 2.97459 R141 2.07653 0.00000 0.00000 0.00002 0.00002 2.07655 R142 2.07145 -0.00000 0.00000 -0.00001 -0.00001 2.07144 R143 2.36505 -0.00000 0.00000 0.00000 0.00000 2.36506 R144 2.39282 -0.00000 0.00000 -0.00001 -0.00001 2.39281 R145 2.33026 -0.00001 0.00000 -0.00001 -0.00001 2.33025 R146 2.87772 0.00001 0.00000 0.00004 0.00004 2.87776 R147 2.06509 -0.00000 0.00000 0.00001 0.00001 2.06510 R148 2.07329 -0.00000 0.00000 -0.00004 -0.00004 2.07325 R149 2.07554 0.00000 0.00000 0.00005 0.00005 2.07559 R150 1.94756 0.00003 0.00000 0.00011 0.00011 1.94767 R151 1.90967 0.00001 0.00000 0.00000 0.00000 1.90967 R152 2.31237 0.00000 0.00000 0.00003 0.00003 2.31240 R153 2.87814 -0.00000 0.00000 0.00000 0.00000 2.87814 R154 2.06415 0.00000 0.00000 0.00005 0.00005 2.06421 R155 2.06890 -0.00000 0.00000 -0.00002 -0.00002 2.06887 R156 2.07249 -0.00000 0.00000 -0.00004 -0.00004 2.07245 R157 1.93374 0.00000 0.00000 0.00001 0.00001 1.93375 R158 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 R159 2.32357 -0.00000 0.00000 -0.00001 -0.00001 2.32356 R160 2.86903 -0.00001 0.00000 -0.00004 -0.00004 2.86898 R161 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0.00000 0.00012 0.00012 -0.05992 D380 1.15974 -0.00000 0.00000 -0.00001 -0.00001 1.15972 D381 -3.03892 -0.00000 0.00000 0.00001 0.00001 -3.03890 D382 -0.95768 -0.00000 0.00000 -0.00000 -0.00000 -0.95768 D383 -1.06035 0.00000 0.00000 -0.00003 -0.00003 -1.06039 D384 1.02418 0.00000 0.00000 -0.00000 -0.00000 1.02418 D385 3.10542 0.00000 0.00000 -0.00002 -0.00002 3.10540 D386 3.10432 0.00000 0.00000 0.00000 0.00000 3.10433 D387 -1.09433 0.00000 0.00000 0.00003 0.00003 -1.09430 D388 0.98691 0.00000 0.00000 0.00001 0.00001 0.98692 D389 0.06268 -0.00000 0.00000 -0.00029 -0.00029 0.06240 D390 -3.06402 0.00000 0.00000 -0.00015 -0.00015 -3.06417 D391 3.13616 0.00000 0.00000 -0.00009 -0.00009 3.13607 D392 0.00946 0.00000 0.00000 0.00004 0.00004 0.00950 D393 -0.12007 -0.00001 0.00000 0.00012 0.00012 -0.11995 D394 3.05219 0.00000 0.00000 0.00011 0.00011 3.05229 D395 3.09071 -0.00001 0.00000 -0.00008 -0.00008 3.09063 D396 -0.02021 -0.00000 0.00000 -0.00009 -0.00009 -0.02031 D397 -3.12160 -0.00000 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0.00005 0.00005 1.89055 D416 -2.32037 -0.00000 0.00000 0.00009 0.00009 -2.32027 D417 -0.27740 -0.00000 0.00000 0.00006 0.00006 -0.27734 D418 -1.26138 0.00000 0.00000 -0.00014 -0.00014 -1.26152 D419 0.81094 0.00000 0.00000 -0.00010 -0.00010 0.81084 D420 2.85391 0.00000 0.00000 -0.00013 -0.00013 2.85377 D421 1.82245 -0.00000 0.00000 -0.00047 -0.00047 1.82198 D422 -2.36425 -0.00000 0.00000 -0.00062 -0.00062 -2.36487 D423 -0.33039 -0.00000 0.00000 -0.00062 -0.00062 -0.33101 D424 -0.29586 -0.00000 0.00000 -0.00050 -0.00050 -0.29636 D425 1.80062 0.00000 0.00000 -0.00064 -0.00064 1.79998 D426 -2.44870 0.00000 0.00000 -0.00064 -0.00064 -2.44934 D427 -2.31405 -0.00000 0.00000 -0.00050 -0.00050 -2.31455 D428 -0.21757 -0.00000 0.00000 -0.00064 -0.00064 -0.21822 D429 1.81629 -0.00000 0.00000 -0.00065 -0.00065 1.81564 D430 -3.05036 0.00000 0.00000 0.00050 0.00050 -3.04986 D431 0.09820 -0.00000 0.00000 0.00057 0.00057 0.09876 D432 1.10735 0.00000 0.00000 0.00066 0.00066 1.10801 D433 -2.02728 -0.00000 0.00000 0.00073 0.00073 -2.02655 D434 -0.86896 0.00000 0.00000 0.00064 0.00064 -0.86832 D435 2.27959 -0.00000 0.00000 0.00071 0.00071 2.28030 D436 -3.05169 0.00000 0.00000 0.00299 0.00299 -3.04870 D437 -0.96686 0.00000 0.00000 0.00329 0.00329 -0.96357 D438 1.11109 0.00000 0.00000 0.00325 0.00325 1.11434 D439 0.08160 -0.00000 0.00000 0.00313 0.00313 0.08474 D440 2.16644 -0.00000 0.00000 0.00343 0.00343 2.16987 D441 -2.03880 -0.00000 0.00000 0.00340 0.00340 -2.03540 D442 -2.55160 -0.00000 0.00000 0.00581 0.00581 -2.54579 D443 -0.42263 -0.00000 0.00000 0.00587 0.00587 -0.41676 D444 1.68072 0.00000 0.00000 0.00620 0.00620 1.68692 D445 0.58521 0.00000 0.00000 0.00578 0.00578 0.59099 D446 2.71418 0.00000 0.00000 0.00584 0.00584 2.72002 D447 -1.46566 0.00000 0.00000 0.00618 0.00618 -1.45948 D448 -1.43553 0.00000 0.00000 -0.00188 -0.00188 -1.43742 D449 0.66260 0.00000 0.00000 -0.00190 -0.00190 0.66070 D450 2.77309 0.00000 0.00000 -0.00179 -0.00179 2.77130 D451 1.68214 -0.00000 0.00000 -0.00209 -0.00209 1.68005 D452 -2.50290 -0.00000 0.00000 -0.00211 -0.00211 -2.50502 D453 -0.39242 -0.00000 0.00000 -0.00200 -0.00200 -0.39442 Item Value Threshold Converged? Maximum Force 0.000105 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.017021 0.010000 NO RMS Displacement 0.001444 0.006667 YES Predicted change in Energy=-2.359556D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4535 -DE/DX = 0.0 ! ! R3 R(1,130) 1.3689 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5473 -DE/DX = 0.0 ! ! R6 R(3,16) 1.5503 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0969 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5289 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,11) 1.8436 -DE/DX = 0.0 ! ! R13 R(11,12) 1.8254 -DE/DX = 0.0 ! ! R14 R(11,55) 2.5413 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0932 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0922 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0933 -DE/DX = 0.0 ! ! R18 R(16,17) 1.2316 -DE/DX = 0.0 ! ! R19 R(16,136) 1.3623 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0157 -DE/DX = 0.0 ! ! R21 R(18,20) 1.4626 -DE/DX = 0.0 ! ! R22 R(18,139) 1.3755 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0948 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5435 -DE/DX = 0.0 ! ! R25 R(20,26) 1.538 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0951 -DE/DX = 0.0 ! ! R27 R(22,24) 1.094 -DE/DX = 0.0 ! ! R28 R(22,25) 1.8319 -DE/DX = 0.0 ! ! R29 R(25,77) 1.9017 -DE/DX = 0.0 ! ! R30 R(26,27) 1.2343 -DE/DX = 0.0 ! ! R31 R(26,145) 1.3481 -DE/DX = 0.0 ! ! R32 R(28,29) 1.0123 -DE/DX = 0.0 ! ! R33 R(28,30) 1.4525 -DE/DX = 0.0 ! ! R34 R(28,148) 1.3681 -DE/DX = 0.0 ! ! R35 R(30,31) 1.0958 -DE/DX = 0.0 ! ! R36 R(30,32) 1.5394 -DE/DX = 0.0 ! ! R37 R(30,36) 1.5401 -DE/DX = 0.0 ! ! R38 R(32,33) 1.0941 -DE/DX = 0.0 ! ! R39 R(32,34) 1.0932 -DE/DX = 0.0 ! ! R40 R(32,35) 1.842 -DE/DX = 0.0 ! ! R41 R(35,85) 1.8921 -DE/DX = 0.0 ! ! R42 R(36,37) 1.2367 -DE/DX = 0.0 ! ! R43 R(36,38) 1.3555 -DE/DX = 0.0 ! ! R44 R(38,39) 1.0224 -DE/DX = 0.0 ! ! R45 R(38,40) 1.4595 -DE/DX = 0.0 ! ! R46 R(40,41) 1.0943 -DE/DX = 0.0 ! ! R47 R(40,42) 1.5415 -DE/DX = 0.0 ! ! R48 R(40,53) 1.5455 -DE/DX = 0.0 ! ! R49 R(42,43) 1.0912 -DE/DX = 0.0 ! ! R50 R(42,44) 1.0984 -DE/DX = 0.0 ! ! R51 R(42,45) 1.4963 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3886 -DE/DX = 0.0 ! ! R53 R(45,51) 1.3729 -DE/DX = 0.0 ! ! R54 R(46,47) 1.009 -DE/DX = 0.0 ! ! R55 R(46,48) 1.3609 -DE/DX = 0.0 ! ! R56 R(48,49) 1.0795 -DE/DX = 0.0 ! ! R57 R(48,50) 1.3199 -DE/DX = 0.0 ! ! R58 R(50,51) 1.3794 -DE/DX = 0.0 ! ! R59 R(50,55) 2.0363 -DE/DX = 0.0 ! ! R60 R(51,52) 1.0789 -DE/DX = 0.0 ! ! R61 R(53,54) 1.2341 -DE/DX = 0.0 ! ! R62 R(53,154) 1.3591 -DE/DX = 0.0 ! ! R63 R(55,60) 2.0254 -DE/DX = 0.0 ! ! R64 R(55,71) 2.0426 -DE/DX = 0.0 ! ! R65 R(55,79) 2.0337 -DE/DX = 0.0 ! ! R66 R(55,87) 2.016 -DE/DX = 0.0 ! ! R67 R(56,61) 1.3963 -DE/DX = 0.0 ! ! R68 R(56,91) 1.3935 -DE/DX = 0.0 ! ! R69 R(56,127) 1.0905 -DE/DX = 0.0 ! ! R70 R(57,64) 1.387 -DE/DX = 0.0 ! ! R71 R(57,72) 1.4 -DE/DX = 0.0 ! ! R72 R(57,126) 1.0847 -DE/DX = 0.0 ! ! R73 R(58,75) 1.3976 -DE/DX = 0.0 ! ! R74 R(58,80) 1.3951 -DE/DX = 0.0 ! ! R75 R(58,125) 1.0853 -DE/DX = 0.0 ! ! R76 R(59,83) 1.3989 -DE/DX = 0.0 ! ! R77 R(59,88) 1.3886 -DE/DX = 0.0 ! ! R78 R(59,124) 1.0848 -DE/DX = 0.0 ! ! R79 R(60,61) 1.3701 -DE/DX = 0.0 ! ! R80 R(60,64) 1.3752 -DE/DX = 0.0 ! ! R81 R(61,62) 1.4653 -DE/DX = 0.0 ! ! R82 R(62,63) 1.3683 -DE/DX = 0.0 ! ! R83 R(62,66) 1.5055 -DE/DX = 0.0 ! ! R84 R(63,64) 1.4611 -DE/DX = 0.0 ! ! R85 R(63,65) 1.5019 -DE/DX = 0.0 ! ! R86 R(65,107) 1.0963 -DE/DX = 0.0 ! ! R87 R(65,108) 1.0966 -DE/DX = 0.0 ! ! R88 R(65,109) 1.1011 -DE/DX = 0.0 ! ! R89 R(66,67) 1.5474 -DE/DX = 0.0 ! ! R90 R(66,122) 1.095 -DE/DX = 0.0 ! ! R91 R(66,123) 1.0968 -DE/DX = 0.0 ! ! R92 R(67,68) 1.5492 -DE/DX = 0.0 ! ! R93 R(67,118) 1.098 -DE/DX = 0.0 ! ! R94 R(67,119) 1.0939 -DE/DX = 0.0 ! ! R95 R(68,69) 1.2475 -DE/DX = 0.0 ! ! R96 R(68,70) 1.2845 -DE/DX = 0.0 ! ! R97 R(71,72) 1.3707 -DE/DX = 0.0 ! ! R98 R(71,75) 1.3706 -DE/DX = 0.0 ! ! R99 R(72,73) 1.4457 -DE/DX = 0.0 ! ! R100 R(73,74) 1.381 -DE/DX = 0.0 ! ! R101 R(73,76) 1.5026 -DE/DX = 0.0 ! ! R102 R(74,75) 1.4585 -DE/DX = 0.0 ! ! R103 R(74,77) 1.4959 -DE/DX = 0.0 ! ! R104 R(76,104) 1.0957 -DE/DX = 0.0 ! ! R105 R(76,105) 1.0998 -DE/DX = 0.0 ! ! R106 R(76,106) 1.0939 -DE/DX = 0.0 ! ! R107 R(77,78) 1.5353 -DE/DX = 0.0 ! ! R108 R(77,129) 1.0924 -DE/DX = 0.0 ! ! R109 R(78,115) 1.0934 -DE/DX = 0.0 ! ! R110 R(78,116) 1.0954 -DE/DX = 0.0 ! ! R111 R(78,117) 1.0968 -DE/DX = 0.0 ! ! R112 R(79,80) 1.3741 -DE/DX = 0.0 ! ! R113 R(79,83) 1.3654 -DE/DX = 0.0 ! ! R114 R(80,81) 1.4486 -DE/DX = 0.0 ! ! R115 R(81,82) 1.3784 -DE/DX = 0.0 ! ! R116 R(81,84) 1.5026 -DE/DX = 0.0 ! ! R117 R(82,83) 1.4594 -DE/DX = 0.0 ! ! R118 R(82,85) 1.4983 -DE/DX = 0.0 ! ! R119 R(84,101) 1.0985 -DE/DX = 0.0 ! ! R120 R(84,102) 1.0997 -DE/DX = 0.0 ! ! R121 R(84,103) 1.0934 -DE/DX = 0.0 ! ! R122 R(85,86) 1.536 -DE/DX = 0.0 ! ! R123 R(85,128) 1.0913 -DE/DX = 0.0 ! ! R124 R(86,112) 1.0934 -DE/DX = 0.0 ! ! R125 R(86,113) 1.0954 -DE/DX = 0.0 ! ! R126 R(86,114) 1.0968 -DE/DX = 0.0 ! ! R127 R(87,88) 1.3692 -DE/DX = 0.0 ! ! R128 R(87,91) 1.3712 -DE/DX = 0.0 ! ! R129 R(88,89) 1.4586 -DE/DX = 0.0 ! ! R130 R(89,90) 1.3678 -DE/DX = 0.0 ! ! R131 R(89,92) 1.5 -DE/DX = 0.0 ! ! R132 R(90,91) 1.4678 -DE/DX = 0.0 ! ! R133 R(90,93) 1.5028 -DE/DX = 0.0 ! ! R134 R(92,98) 1.0996 -DE/DX = 0.0 ! ! R135 R(92,99) 1.0991 -DE/DX = 0.0 ! ! R136 R(92,100) 1.094 -DE/DX = 0.0 ! ! R137 R(93,94) 1.5501 -DE/DX = 0.0 ! ! R138 R(93,120) 1.0981 -DE/DX = 0.0 ! ! R139 R(93,121) 1.0983 -DE/DX = 0.0 ! ! R140 R(94,95) 1.5741 -DE/DX = 0.0 ! ! R141 R(94,110) 1.0989 -DE/DX = 0.0 ! ! R142 R(94,111) 1.0962 -DE/DX = 0.0 ! ! R143 R(95,96) 1.2515 -DE/DX = 0.0 ! ! R144 R(95,97) 1.2662 -DE/DX = 0.0 ! ! R145 R(130,131) 1.2331 -DE/DX = 0.0 ! ! R146 R(130,132) 1.5228 -DE/DX = 0.0 ! ! R147 R(132,133) 1.0928 -DE/DX = 0.0 ! ! R148 R(132,134) 1.0971 -DE/DX = 0.0 ! ! R149 R(132,135) 1.0984 -DE/DX = 0.0 ! ! R150 R(136,137) 1.0307 -DE/DX = 0.0 ! ! R151 R(136,138) 1.0106 -DE/DX = 0.0 ! ! R152 R(139,140) 1.2237 -DE/DX = 0.0 ! ! R153 R(139,141) 1.523 -DE/DX = 0.0 ! ! R154 R(141,142) 1.0923 -DE/DX = 0.0 ! ! R155 R(141,143) 1.0948 -DE/DX = 0.0 ! ! R156 R(141,144) 1.0967 -DE/DX = 0.0 ! ! R157 R(145,146) 1.0233 -DE/DX = 0.0 ! ! R158 R(145,147) 1.0093 -DE/DX = 0.0 ! ! R159 R(148,149) 1.2296 -DE/DX = 0.0 ! ! R160 R(148,150) 1.5182 -DE/DX = 0.0 ! ! R161 R(150,151) 1.0951 -DE/DX = 0.0 ! ! R162 R(150,152) 1.096 -DE/DX = 0.0 ! ! R163 R(150,153) 1.0921 -DE/DX = 0.0 ! ! R164 R(154,155) 1.0212 -DE/DX = 0.0 ! ! R165 R(154,156) 1.0131 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.4021 -DE/DX = 0.0 ! ! A2 A(2,1,130) 119.1349 -DE/DX = 0.0 ! ! A3 A(3,1,130) 120.9889 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.0728 -DE/DX = 0.0 ! ! A5 A(1,3,5) 111.6238 -DE/DX = 0.0 ! ! A6 A(1,3,16) 113.0057 -DE/DX = 0.0 ! ! A7 A(4,3,5) 111.9352 -DE/DX = 0.0 ! ! A8 A(4,3,16) 106.7223 -DE/DX = 0.0 ! ! A9 A(5,3,16) 105.4239 -DE/DX = 0.0 ! ! A10 A(3,5,6) 106.9502 -DE/DX = 0.0 ! ! A11 A(3,5,7) 108.2565 -DE/DX = 0.0 ! ! A12 A(3,5,8) 118.035 -DE/DX = 0.0 ! ! A13 A(6,5,7) 106.6118 -DE/DX = 0.0 ! ! A14 A(6,5,8) 104.3918 -DE/DX = 0.0 ! ! A15 A(7,5,8) 111.8505 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.9007 -DE/DX = 0.0 ! ! A17 A(5,8,10) 108.6729 -DE/DX = 0.0 ! ! A18 A(5,8,11) 119.7621 -DE/DX = 0.0001 ! ! A19 A(9,8,10) 107.6224 -DE/DX = 0.0 ! ! A20 A(9,8,11) 104.2006 -DE/DX = 0.0 ! ! A21 A(10,8,11) 106.0522 -DE/DX = -0.0001 ! ! A22 A(8,11,12) 100.6759 -DE/DX = 0.0 ! ! A23 A(8,11,55) 105.7625 -DE/DX = -0.0001 ! ! A24 A(12,11,55) 106.4703 -DE/DX = 0.0 ! ! A25 A(11,12,13) 110.5291 -DE/DX = 0.0 ! ! A26 A(11,12,14) 106.7335 -DE/DX = 0.0 ! ! A27 A(11,12,15) 110.7252 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.5073 -DE/DX = 0.0 ! ! A29 A(13,12,15) 110.3445 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.915 -DE/DX = 0.0 ! ! A31 A(3,16,17) 121.9486 -DE/DX = 0.0 ! ! A32 A(3,16,136) 114.7582 -DE/DX = 0.0 ! ! A33 A(17,16,136) 123.221 -DE/DX = 0.0 ! ! A34 A(19,18,20) 113.8766 -DE/DX = 0.0 ! ! A35 A(19,18,139) 116.2851 -DE/DX = 0.0 ! ! A36 A(20,18,139) 120.5121 -DE/DX = 0.0 ! ! A37 A(18,20,21) 110.6684 -DE/DX = 0.0 ! ! A38 A(18,20,22) 109.29 -DE/DX = 0.0 ! ! A39 A(18,20,26) 113.2578 -DE/DX = 0.0 ! ! A40 A(21,20,22) 110.0403 -DE/DX = 0.0 ! ! A41 A(21,20,26) 105.5834 -DE/DX = 0.0 ! ! A42 A(22,20,26) 107.9028 -DE/DX = 0.0 ! ! A43 A(20,22,23) 109.5008 -DE/DX = 0.0 ! ! A44 A(20,22,24) 109.6954 -DE/DX = 0.0 ! ! A45 A(20,22,25) 114.6845 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.7873 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.1322 -DE/DX = 0.0 ! ! A48 A(24,22,25) 107.8001 -DE/DX = 0.0 ! ! A49 A(22,25,77) 100.8114 -DE/DX = 0.0 ! ! A50 A(20,26,27) 118.976 -DE/DX = 0.0 ! ! A51 A(20,26,145) 116.4357 -DE/DX = 0.0 ! ! A52 A(27,26,145) 124.3312 -DE/DX = 0.0 ! ! A53 A(29,28,30) 117.0642 -DE/DX = 0.0 ! ! A54 A(29,28,148) 119.8337 -DE/DX = 0.0 ! ! A55 A(30,28,148) 120.8911 -DE/DX = 0.0 ! ! A56 A(28,30,31) 109.9282 -DE/DX = 0.0 ! ! A57 A(28,30,32) 110.7906 -DE/DX = 0.0 ! ! A58 A(28,30,36) 112.349 -DE/DX = 0.0 ! ! A59 A(31,30,32) 110.2486 -DE/DX = 0.0 ! ! A60 A(31,30,36) 104.6443 -DE/DX = 0.0 ! ! A61 A(32,30,36) 108.7077 -DE/DX = 0.0 ! ! A62 A(30,32,33) 110.1394 -DE/DX = 0.0 ! ! A63 A(30,32,34) 108.4342 -DE/DX = 0.0 ! ! A64 A(30,32,35) 111.8235 -DE/DX = 0.0 ! ! A65 A(33,32,34) 108.4559 -DE/DX = 0.0 ! ! A66 A(33,32,35) 107.4737 -DE/DX = 0.0 ! ! A67 A(34,32,35) 110.4641 -DE/DX = 0.0 ! ! A68 A(32,35,85) 101.3087 -DE/DX = 0.0 ! ! A69 A(30,36,37) 120.462 -DE/DX = 0.0 ! ! A70 A(30,36,38) 116.1581 -DE/DX = 0.0 ! ! A71 A(37,36,38) 123.3116 -DE/DX = 0.0 ! ! A72 A(36,38,39) 120.4053 -DE/DX = 0.0 ! ! A73 A(36,38,40) 120.4409 -DE/DX = 0.0 ! ! A74 A(39,38,40) 117.0542 -DE/DX = 0.0 ! ! A75 A(38,40,41) 106.5047 -DE/DX = 0.0 ! ! A76 A(38,40,42) 112.3793 -DE/DX = 0.0 ! ! A77 A(38,40,53) 107.2271 -DE/DX = 0.0 ! ! A78 A(41,40,42) 110.2855 -DE/DX = 0.0 ! ! A79 A(41,40,53) 108.6244 -DE/DX = 0.0 ! ! A80 A(42,40,53) 111.6009 -DE/DX = 0.0 ! ! A81 A(40,42,43) 108.7575 -DE/DX = 0.0 ! ! A82 A(40,42,44) 107.3825 -DE/DX = 0.0 ! ! A83 A(40,42,45) 115.3118 -DE/DX = 0.0 ! ! A84 A(43,42,44) 105.7812 -DE/DX = 0.0 ! ! A85 A(43,42,45) 108.7399 -DE/DX = 0.0 ! ! A86 A(44,42,45) 110.4364 -DE/DX = 0.0 ! ! A87 A(42,45,46) 123.7915 -DE/DX = 0.0 ! ! A88 A(42,45,51) 131.6146 -DE/DX = 0.0 ! ! A89 A(46,45,51) 104.5884 -DE/DX = 0.0 ! ! A90 A(45,46,47) 126.4778 -DE/DX = 0.0 ! ! A91 A(45,46,48) 108.3296 -DE/DX = 0.0 ! ! A92 A(47,46,48) 125.1808 -DE/DX = 0.0 ! ! A93 A(46,48,49) 124.2497 -DE/DX = 0.0 ! ! A94 A(46,48,50) 110.3538 -DE/DX = 0.0 ! ! A95 A(49,48,50) 125.396 -DE/DX = 0.0 ! ! A96 A(48,50,51) 106.4723 -DE/DX = 0.0 ! ! A97 A(48,50,55) 124.9015 -DE/DX = 0.0 ! ! A98 A(51,50,55) 128.6196 -DE/DX = 0.0 ! ! A99 A(45,51,50) 110.2549 -DE/DX = 0.0 ! ! A100 A(45,51,52) 128.3445 -DE/DX = 0.0 ! ! A101 A(50,51,52) 121.3951 -DE/DX = 0.0 ! ! A102 A(40,53,54) 123.2862 -DE/DX = 0.0 ! ! A103 A(40,53,154) 113.5402 -DE/DX = 0.0 ! ! A104 A(54,53,154) 123.1623 -DE/DX = 0.0 ! ! A105 A(11,55,60) 91.0345 -DE/DX = -0.0001 ! ! A106 A(11,55,71) 93.6843 -DE/DX = 0.0 ! ! A107 A(11,55,79) 88.17 -DE/DX = 0.0 ! ! A108 A(11,55,87) 87.0985 -DE/DX = 0.0 ! ! A109 A(50,55,60) 90.9361 -DE/DX = 0.0 ! ! A110 A(50,55,71) 89.9114 -DE/DX = 0.0 ! ! A111 A(50,55,79) 89.8677 -DE/DX = 0.0 ! ! A112 A(50,55,87) 89.31 -DE/DX = 0.0 ! ! A113 A(60,55,71) 90.4365 -DE/DX = 0.0 ! ! A114 A(60,55,87) 89.446 -DE/DX = 0.0 ! ! A115 A(71,55,79) 89.4588 -DE/DX = 0.0 ! ! A116 A(79,55,87) 90.6696 -DE/DX = 0.0 ! ! A117 A(61,56,91) 125.2405 -DE/DX = 0.0 ! ! A118 A(61,56,127) 117.8642 -DE/DX = 0.0 ! ! A119 A(91,56,127) 116.8944 -DE/DX = 0.0 ! ! A120 A(64,57,72) 126.7758 -DE/DX = 0.0 ! ! A121 A(64,57,126) 116.4672 -DE/DX = 0.0 ! ! A122 A(72,57,126) 116.7145 -DE/DX = 0.0 ! ! A123 A(75,58,80) 126.3098 -DE/DX = 0.0 ! ! A124 A(75,58,125) 117.602 -DE/DX = 0.0 ! ! A125 A(80,58,125) 116.0873 -DE/DX = 0.0 ! ! A126 A(83,59,88) 126.6759 -DE/DX = 0.0 ! ! A127 A(83,59,124) 117.5356 -DE/DX = 0.0 ! ! A128 A(88,59,124) 115.7813 -DE/DX = 0.0 ! ! A129 A(55,60,61) 127.1188 -DE/DX = 0.0 ! ! A130 A(55,60,64) 126.9278 -DE/DX = 0.0 ! ! A131 A(61,60,64) 105.4104 -DE/DX = 0.0 ! ! A132 A(56,61,60) 124.7552 -DE/DX = 0.0 ! ! A133 A(56,61,62) 124.0496 -DE/DX = 0.0 ! ! A134 A(60,61,62) 111.1929 -DE/DX = 0.0 ! ! A135 A(61,62,63) 105.9069 -DE/DX = 0.0 ! ! A136 A(61,62,66) 124.965 -DE/DX = -0.0001 ! ! A137 A(63,62,66) 128.7858 -DE/DX = 0.0 ! ! A138 A(62,63,64) 106.4488 -DE/DX = 0.0 ! ! A139 A(62,63,65) 127.2485 -DE/DX = 0.0 ! ! A140 A(64,63,65) 126.243 -DE/DX = 0.0 ! ! A141 A(57,64,60) 124.4299 -DE/DX = 0.0 ! ! A142 A(57,64,63) 124.5792 -DE/DX = 0.0 ! ! A143 A(60,64,63) 110.9307 -DE/DX = 0.0 ! ! A144 A(63,65,107) 109.2163 -DE/DX = 0.0 ! ! A145 A(63,65,108) 111.7713 -DE/DX = 0.0 ! ! A146 A(63,65,109) 111.8734 -DE/DX = 0.0 ! ! A147 A(107,65,108) 107.7575 -DE/DX = 0.0 ! ! A148 A(107,65,109) 108.9816 -DE/DX = 0.0 ! ! A149 A(108,65,109) 107.1138 -DE/DX = 0.0 ! ! A150 A(62,66,67) 112.6813 -DE/DX = 0.0 ! ! A151 A(62,66,122) 109.5653 -DE/DX = 0.0 ! ! A152 A(62,66,123) 110.4828 -DE/DX = 0.0 ! ! A153 A(67,66,122) 108.2579 -DE/DX = 0.0001 ! ! A154 A(67,66,123) 107.2298 -DE/DX = 0.0 ! ! A155 A(122,66,123) 108.5008 -DE/DX = 0.0 ! ! A156 A(66,67,68) 116.0953 -DE/DX = 0.0001 ! ! A157 A(66,67,118) 108.1574 -DE/DX = 0.0 ! ! A158 A(66,67,119) 109.877 -DE/DX = 0.0 ! ! A159 A(68,67,118) 108.0645 -DE/DX = 0.0 ! ! A160 A(68,67,119) 109.5934 -DE/DX = 0.0 ! ! A161 A(118,67,119) 104.3796 -DE/DX = 0.0 ! ! A162 A(67,68,69) 119.5105 -DE/DX = 0.0 ! ! A163 A(67,68,70) 114.3511 -DE/DX = 0.0 ! ! A164 A(69,68,70) 126.0787 -DE/DX = 0.0 ! ! A165 A(55,71,72) 125.8817 -DE/DX = 0.0 ! ! A166 A(55,71,75) 127.7052 -DE/DX = 0.0 ! ! A167 A(72,71,75) 106.3828 -DE/DX = 0.0 ! ! A168 A(57,72,71) 125.1951 -DE/DX = 0.0 ! ! A169 A(57,72,73) 123.9561 -DE/DX = 0.0 ! ! A170 A(71,72,73) 110.8294 -DE/DX = 0.0 ! ! A171 A(72,73,74) 106.3102 -DE/DX = 0.0 ! ! A172 A(72,73,76) 124.7662 -DE/DX = 0.0 ! ! A173 A(74,73,76) 128.9235 -DE/DX = 0.0 ! ! A174 A(73,74,75) 106.2358 -DE/DX = 0.0 ! ! A175 A(73,74,77) 128.9068 -DE/DX = 0.0 ! ! A176 A(75,74,77) 124.8554 -DE/DX = 0.0 ! ! A177 A(58,75,71) 124.2362 -DE/DX = 0.0 ! ! A178 A(58,75,74) 125.5212 -DE/DX = 0.0 ! ! A179 A(71,75,74) 110.24 -DE/DX = 0.0 ! ! A180 A(73,76,104) 111.2048 -DE/DX = 0.0 ! ! A181 A(73,76,105) 111.9978 -DE/DX = 0.0 ! ! A182 A(73,76,106) 111.4208 -DE/DX = 0.0 ! ! A183 A(104,76,105) 106.7499 -DE/DX = 0.0 ! ! A184 A(104,76,106) 107.3552 -DE/DX = 0.0 ! ! A185 A(105,76,106) 107.8629 -DE/DX = 0.0 ! ! A186 A(25,77,74) 112.8346 -DE/DX = 0.0 ! ! A187 A(25,77,78) 106.0654 -DE/DX = 0.0 ! ! A188 A(25,77,129) 104.8145 -DE/DX = 0.0 ! ! A189 A(74,77,78) 114.9829 -DE/DX = 0.0 ! ! A190 A(74,77,129) 109.7591 -DE/DX = 0.0 ! ! A191 A(78,77,129) 107.7688 -DE/DX = 0.0 ! ! A192 A(77,78,115) 111.8139 -DE/DX = 0.0 ! ! A193 A(77,78,116) 108.8899 -DE/DX = 0.0 ! ! A194 A(77,78,117) 111.2645 -DE/DX = 0.0 ! ! A195 A(115,78,116) 107.7708 -DE/DX = 0.0 ! ! A196 A(115,78,117) 108.4776 -DE/DX = 0.0 ! ! A197 A(116,78,117) 108.5105 -DE/DX = 0.0 ! ! A198 A(55,79,80) 127.0006 -DE/DX = 0.0 ! ! A199 A(55,79,83) 126.505 -DE/DX = 0.0 ! ! A200 A(80,79,83) 106.3891 -DE/DX = 0.0 ! ! A201 A(58,80,79) 125.2381 -DE/DX = 0.0 ! ! A202 A(58,80,81) 124.0591 -DE/DX = 0.0 ! ! A203 A(79,80,81) 110.6813 -DE/DX = 0.0 ! ! A204 A(80,81,82) 106.2472 -DE/DX = 0.0 ! ! A205 A(80,81,84) 124.2213 -DE/DX = 0.0 ! ! A206 A(82,81,84) 129.4938 -DE/DX = 0.0 ! ! A207 A(81,82,83) 106.302 -DE/DX = 0.0 ! ! A208 A(81,82,85) 129.6916 -DE/DX = 0.0 ! ! A209 A(83,82,85) 123.9943 -DE/DX = 0.0 ! ! A210 A(59,83,79) 124.4929 -DE/DX = 0.0 ! ! A211 A(59,83,82) 125.1024 -DE/DX = 0.0 ! ! A212 A(79,83,82) 110.3704 -DE/DX = 0.0 ! ! A213 A(81,84,101) 110.841 -DE/DX = 0.0 ! ! A214 A(81,84,102) 112.223 -DE/DX = 0.0 ! ! A215 A(81,84,103) 111.605 -DE/DX = 0.0 ! ! A216 A(101,84,102) 106.8547 -DE/DX = 0.0 ! ! A217 A(101,84,103) 107.4394 -DE/DX = 0.0 ! ! A218 A(102,84,103) 107.6229 -DE/DX = 0.0 ! ! A219 A(35,85,82) 114.069 -DE/DX = 0.0 ! ! A220 A(35,85,86) 106.3428 -DE/DX = 0.0 ! ! A221 A(35,85,128) 104.5489 -DE/DX = 0.0 ! ! A222 A(82,85,86) 114.8961 -DE/DX = 0.0 ! ! A223 A(82,85,128) 109.0405 -DE/DX = 0.0 ! ! A224 A(86,85,128) 107.2498 -DE/DX = 0.0 ! ! A225 A(85,86,112) 112.0432 -DE/DX = 0.0 ! ! A226 A(85,86,113) 108.9189 -DE/DX = 0.0 ! ! A227 A(85,86,114) 111.0346 -DE/DX = 0.0 ! ! A228 A(112,86,113) 108.0135 -DE/DX = 0.0 ! ! A229 A(112,86,114) 108.3596 -DE/DX = 0.0 ! ! A230 A(113,86,114) 108.3598 -DE/DX = 0.0 ! ! A231 A(55,87,88) 126.406 -DE/DX = 0.0 ! ! A232 A(55,87,91) 127.595 -DE/DX = 0.0 ! ! A233 A(88,87,91) 105.8698 -DE/DX = 0.0 ! ! A234 A(59,88,87) 125.1726 -DE/DX = 0.0 ! ! A235 A(59,88,89) 124.1349 -DE/DX = 0.0 ! ! A236 A(87,88,89) 110.6865 -DE/DX = 0.0 ! ! A237 A(88,89,90) 106.87 -DE/DX = 0.0 ! ! A238 A(88,89,92) 124.4781 -DE/DX = 0.0 ! ! A239 A(90,89,92) 128.6509 -DE/DX = 0.0 ! ! A240 A(89,90,91) 105.6257 -DE/DX = 0.0 ! ! A241 A(89,90,93) 128.6034 -DE/DX = 0.0 ! ! A242 A(91,90,93) 125.7688 -DE/DX = 0.0 ! ! A243 A(56,91,87) 124.8828 -DE/DX = 0.0 ! ! A244 A(56,91,90) 124.1611 -DE/DX = 0.0 ! ! A245 A(87,91,90) 110.9312 -DE/DX = 0.0 ! ! A246 A(89,92,98) 112.1416 -DE/DX = 0.0 ! ! A247 A(89,92,99) 111.6667 -DE/DX = 0.0 ! ! A248 A(89,92,100) 111.0117 -DE/DX = 0.0 ! ! A249 A(98,92,99) 106.9179 -DE/DX = 0.0 ! ! A250 A(98,92,100) 107.6001 -DE/DX = 0.0 ! ! A251 A(99,92,100) 107.2434 -DE/DX = 0.0 ! ! A252 A(90,93,94) 115.6327 -DE/DX = 0.0 ! ! A253 A(90,93,120) 109.9146 -DE/DX = 0.0 ! ! A254 A(90,93,121) 108.0433 -DE/DX = 0.0 ! ! A255 A(94,93,120) 105.0825 -DE/DX = 0.0 ! ! A256 A(94,93,121) 110.3642 -DE/DX = 0.0 ! ! A257 A(120,93,121) 107.5215 -DE/DX = 0.0 ! ! A258 A(93,94,95) 114.8079 -DE/DX = 0.0 ! ! A259 A(93,94,110) 109.7142 -DE/DX = 0.0 ! ! A260 A(93,94,111) 111.3048 -DE/DX = 0.0 ! ! A261 A(95,94,110) 106.6879 -DE/DX = 0.0 ! ! A262 A(95,94,111) 108.2136 -DE/DX = 0.0 ! ! A263 A(110,94,111) 105.6173 -DE/DX = 0.0 ! ! A264 A(94,95,96) 114.5397 -DE/DX = 0.0 ! ! A265 A(94,95,97) 116.7114 -DE/DX = 0.0 ! ! A266 A(96,95,97) 128.7474 -DE/DX = 0.0 ! ! A267 A(1,130,131) 123.2422 -DE/DX = 0.0 ! ! A268 A(1,130,132) 114.407 -DE/DX = 0.0 ! ! A269 A(131,130,132) 122.3491 -DE/DX = 0.0 ! ! A270 A(130,132,133) 108.3249 -DE/DX = 0.0 ! ! A271 A(130,132,134) 109.9649 -DE/DX = 0.0 ! ! A272 A(130,132,135) 114.1401 -DE/DX = 0.0 ! ! A273 A(133,132,134) 109.3655 -DE/DX = 0.0 ! ! A274 A(133,132,135) 108.8881 -DE/DX = 0.0 ! ! A275 A(134,132,135) 106.076 -DE/DX = 0.0 ! ! A276 A(16,136,137) 122.4013 -DE/DX = 0.0 ! ! A277 A(16,136,138) 115.7294 -DE/DX = 0.0 ! ! A278 A(137,136,138) 118.4998 -DE/DX = 0.0 ! ! A279 A(18,139,140) 122.7168 -DE/DX = 0.0 ! ! A280 A(18,139,141) 115.0924 -DE/DX = 0.0 ! ! A281 A(140,139,141) 122.1902 -DE/DX = 0.0 ! ! A282 A(139,141,142) 108.8585 -DE/DX = 0.0 ! ! A283 A(139,141,143) 112.917 -DE/DX = 0.0 ! ! A284 A(139,141,144) 109.1467 -DE/DX = 0.0 ! ! A285 A(142,141,143) 109.6228 -DE/DX = 0.0 ! ! A286 A(142,141,144) 107.8512 -DE/DX = 0.0 ! ! A287 A(143,141,144) 108.3197 -DE/DX = 0.0 ! ! A288 A(26,145,146) 120.8778 -DE/DX = 0.0 ! ! A289 A(26,145,147) 119.4926 -DE/DX = 0.0 ! ! A290 A(146,145,147) 119.5359 -DE/DX = 0.0 ! ! A291 A(28,148,149) 121.5062 -DE/DX = 0.0 ! ! A292 A(28,148,150) 115.406 -DE/DX = 0.0 ! ! A293 A(149,148,150) 123.0731 -DE/DX = 0.0 ! ! A294 A(148,150,151) 110.7282 -DE/DX = 0.0 ! ! A295 A(148,150,152) 111.9987 -DE/DX = 0.0 ! ! A296 A(148,150,153) 108.5662 -DE/DX = 0.0 ! ! A297 A(151,150,152) 107.6861 -DE/DX = 0.0 ! ! A298 A(151,150,153) 108.3738 -DE/DX = 0.0 ! ! A299 A(152,150,153) 109.4193 -DE/DX = 0.0 ! ! A300 A(53,154,155) 116.4498 -DE/DX = 0.0 ! ! A301 A(53,154,156) 115.6714 -DE/DX = 0.0 ! ! A302 A(155,154,156) 117.0759 -DE/DX = 0.0 ! ! A303 L(11,55,50,60,-1) 181.9706 -DE/DX = 0.0 ! ! A304 L(60,55,79,11,-1) 179.2045 -DE/DX = 0.0 ! ! A305 L(71,55,87,11,-1) 180.7827 -DE/DX = 0.0 ! ! A306 L(11,55,50,60,-2) 183.6113 -DE/DX = 0.0 ! ! A307 L(60,55,79,11,-2) 180.1564 -DE/DX = 0.0 ! ! A308 L(71,55,87,11,-2) 179.8969 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -171.9921 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -48.4843 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) 70.144 -DE/DX = 0.0 ! ! D4 D(130,1,3,4) 31.9543 -DE/DX = 0.0 ! ! D5 D(130,1,3,5) 155.4621 -DE/DX = 0.0 ! ! D6 D(130,1,3,16) -85.9096 -DE/DX = 0.0 ! ! D7 D(2,1,130,131) -168.5274 -DE/DX = 0.0 ! ! D8 D(2,1,130,132) 11.0007 -DE/DX = 0.0 ! ! D9 D(3,1,130,131) -13.3462 -DE/DX = 0.0 ! ! D10 D(3,1,130,132) 166.182 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 68.4571 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -177.0077 -DE/DX = 0.0 ! ! D13 D(1,3,5,8) -48.7156 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -170.2513 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -55.7162 -DE/DX = 0.0 ! ! D16 D(4,3,5,8) 72.576 -DE/DX = 0.0 ! ! D17 D(16,3,5,6) -54.6005 -DE/DX = 0.0 ! ! D18 D(16,3,5,7) 59.9346 -DE/DX = 0.0 ! ! D19 D(16,3,5,8) -171.7733 -DE/DX = 0.0 ! ! D20 D(1,3,16,17) 142.1475 -DE/DX = 0.0 ! ! D21 D(1,3,16,136) -40.849 -DE/DX = 0.0 ! ! D22 D(4,3,16,17) 23.4963 -DE/DX = 0.0 ! ! D23 D(4,3,16,136) -159.5002 -DE/DX = 0.0 ! ! D24 D(5,3,16,17) -95.6812 -DE/DX = 0.0 ! ! D25 D(5,3,16,136) 81.3223 -DE/DX = 0.0 ! ! D26 D(3,5,8,9) 39.1163 -DE/DX = 0.0 ! ! D27 D(3,5,8,10) 156.6456 -DE/DX = 0.0 ! ! D28 D(3,5,8,11) -81.3843 -DE/DX = -0.0001 ! ! D29 D(6,5,8,9) -79.4149 -DE/DX = 0.0 ! ! D30 D(6,5,8,10) 38.1143 -DE/DX = 0.0 ! ! D31 D(6,5,8,11) 160.0845 -DE/DX = 0.0 ! ! D32 D(7,5,8,9) 165.6942 -DE/DX = 0.0 ! ! D33 D(7,5,8,10) -76.7765 -DE/DX = 0.0 ! ! D34 D(7,5,8,11) 45.1937 -DE/DX = 0.0 ! ! D35 D(5,8,11,12) -54.9637 -DE/DX = 0.0 ! ! D36 D(5,8,11,55) -165.6345 -DE/DX = 0.0 ! ! D37 D(9,8,11,12) -178.2741 -DE/DX = 0.0 ! ! D38 D(9,8,11,55) 71.0552 -DE/DX = 0.0 ! ! D39 D(10,8,11,12) 68.2874 -DE/DX = 0.0 ! ! D40 D(10,8,11,55) -42.3834 -DE/DX = 0.0 ! ! D41 D(8,11,12,13) 70.1645 -DE/DX = 0.0001 ! ! D42 D(8,11,12,14) -170.8282 -DE/DX = 0.0001 ! ! D43 D(8,11,12,15) -52.4247 -DE/DX = 0.0001 ! ! D44 D(55,11,12,13) -179.7149 -DE/DX = -0.0001 ! ! D45 D(55,11,12,14) -60.7075 -DE/DX = -0.0001 ! ! D46 D(55,11,12,15) 57.6959 -DE/DX = -0.0001 ! ! D47 D(8,11,55,60) -1.6535 -DE/DX = 0.0 ! ! D48 D(8,11,55,71) 88.8506 -DE/DX = 0.0 ! ! D49 D(8,11,55,79) 178.1901 -DE/DX = 0.0 ! ! D50 D(8,11,55,87) -91.0463 -DE/DX = 0.0 ! ! D51 D(12,11,55,60) -108.1633 -DE/DX = 0.0 ! ! D52 D(12,11,55,71) -17.6592 -DE/DX = 0.0 ! ! D53 D(12,11,55,79) 71.6803 -DE/DX = 0.0 ! ! D54 D(12,11,55,87) 162.4439 -DE/DX = 0.0 ! ! D55 D(3,16,136,137) -11.486 -DE/DX = 0.0 ! ! D56 D(3,16,136,138) -170.4215 -DE/DX = 0.0 ! ! D57 D(17,16,136,137) 165.4746 -DE/DX = 0.0 ! ! D58 D(17,16,136,138) 6.5391 -DE/DX = 0.0 ! ! D59 D(19,18,20,21) -95.986 -DE/DX = 0.0 ! ! D60 D(19,18,20,22) 25.3511 -DE/DX = 0.0 ! ! D61 D(19,18,20,26) 145.6773 -DE/DX = 0.0 ! ! D62 D(139,18,20,21) 49.3994 -DE/DX = 0.0 ! ! D63 D(139,18,20,22) 170.7365 -DE/DX = 0.0 ! ! D64 D(139,18,20,26) -68.9373 -DE/DX = 0.0 ! ! D65 D(19,18,139,140) 160.328 -DE/DX = 0.0 ! ! D66 D(19,18,139,141) -19.9492 -DE/DX = 0.0 ! ! D67 D(20,18,139,140) 15.7323 -DE/DX = 0.0 ! ! D68 D(20,18,139,141) -164.5449 -DE/DX = 0.0 ! ! D69 D(18,20,22,23) 60.9334 -DE/DX = 0.0 ! ! D70 D(18,20,22,24) 179.0312 -DE/DX = 0.0 ! ! D71 D(18,20,22,25) -59.5108 -DE/DX = 0.0 ! ! D72 D(21,20,22,23) -177.3497 -DE/DX = 0.0 ! ! D73 D(21,20,22,24) -59.2519 -DE/DX = 0.0 ! ! D74 D(21,20,22,25) 62.2061 -DE/DX = 0.0 ! ! D75 D(26,20,22,23) -62.6197 -DE/DX = 0.0 ! ! D76 D(26,20,22,24) 55.4781 -DE/DX = 0.0 ! ! D77 D(26,20,22,25) 176.9361 -DE/DX = 0.0 ! ! D78 D(18,20,26,27) 149.2819 -DE/DX = 0.0 ! ! D79 D(18,20,26,145) -36.2889 -DE/DX = 0.0 ! ! D80 D(21,20,26,27) 28.0364 -DE/DX = 0.0 ! ! D81 D(21,20,26,145) -157.5344 -DE/DX = 0.0 ! ! D82 D(22,20,26,27) -89.6063 -DE/DX = 0.0 ! ! D83 D(22,20,26,145) 84.8229 -DE/DX = 0.0 ! ! D84 D(20,22,25,77) -92.9523 -DE/DX = 0.0 ! ! D85 D(23,22,25,77) 145.3033 -DE/DX = 0.0 ! ! D86 D(24,22,25,77) 29.5363 -DE/DX = 0.0 ! ! D87 D(22,25,77,74) -55.5145 -DE/DX = 0.0 ! ! D88 D(22,25,77,78) 177.7482 -DE/DX = 0.0 ! ! D89 D(22,25,77,129) 63.8781 -DE/DX = 0.0 ! ! D90 D(20,26,145,146) -173.2748 -DE/DX = 0.0 ! ! D91 D(20,26,145,147) 10.2587 -DE/DX = 0.0 ! ! D92 D(27,26,145,146) 0.8225 -DE/DX = 0.0 ! ! D93 D(27,26,145,147) -175.644 -DE/DX = 0.0 ! ! D94 D(29,28,30,31) -112.6796 -DE/DX = 0.0 ! ! D95 D(29,28,30,32) 9.4226 -DE/DX = 0.0 ! ! D96 D(29,28,30,36) 131.2283 -DE/DX = 0.0 ! ! D97 D(148,28,30,31) 50.3959 -DE/DX = 0.0 ! ! D98 D(148,28,30,32) 172.4981 -DE/DX = 0.0 ! ! D99 D(148,28,30,36) -65.6962 -DE/DX = 0.0 ! ! D100 D(29,28,148,149) 172.1474 -DE/DX = 0.0 ! ! D101 D(29,28,148,150) -9.2113 -DE/DX = 0.0 ! ! D102 D(30,28,148,149) 9.5351 -DE/DX = 0.0 ! ! D103 D(30,28,148,150) -171.8235 -DE/DX = 0.0 ! ! D104 D(28,30,32,33) 63.5477 -DE/DX = 0.0 ! ! D105 D(28,30,32,34) -177.9192 -DE/DX = 0.0 ! ! D106 D(28,30,32,35) -55.8829 -DE/DX = 0.0 ! ! D107 D(31,30,32,33) -174.5376 -DE/DX = 0.0 ! ! D108 D(31,30,32,34) -56.0045 -DE/DX = 0.0 ! ! D109 D(31,30,32,35) 66.0319 -DE/DX = 0.0 ! ! D110 D(36,30,32,33) -60.3692 -DE/DX = 0.0 ! ! D111 D(36,30,32,34) 58.1639 -DE/DX = 0.0 ! ! D112 D(36,30,32,35) -179.7997 -DE/DX = 0.0 ! ! D113 D(28,30,36,37) 145.4477 -DE/DX = 0.0 ! ! D114 D(28,30,36,38) -37.4581 -DE/DX = 0.0 ! ! D115 D(31,30,36,37) 26.217 -DE/DX = 0.0 ! ! D116 D(31,30,36,38) -156.6888 -DE/DX = 0.0 ! ! D117 D(32,30,36,37) -91.568 -DE/DX = 0.0 ! ! D118 D(32,30,36,38) 85.5262 -DE/DX = 0.0 ! ! D119 D(30,32,35,85) 153.8622 -DE/DX = 0.0 ! ! D120 D(33,32,35,85) 32.8723 -DE/DX = 0.0 ! ! D121 D(34,32,35,85) -85.2735 -DE/DX = 0.0 ! ! D122 D(32,35,85,82) -45.3377 -DE/DX = 0.0 ! ! D123 D(32,35,85,86) -173.0323 -DE/DX = 0.0 ! ! D124 D(32,35,85,128) 73.6789 -DE/DX = 0.0 ! ! D125 D(30,36,38,39) 14.4941 -DE/DX = 0.0 ! ! D126 D(30,36,38,40) 177.5383 -DE/DX = 0.0 ! ! D127 D(37,36,38,39) -168.5031 -DE/DX = 0.0 ! ! D128 D(37,36,38,40) -5.4589 -DE/DX = 0.0 ! ! D129 D(36,38,40,41) 34.69 -DE/DX = 0.0 ! ! D130 D(36,38,40,42) 155.5573 -DE/DX = 0.0 ! ! D131 D(36,38,40,53) -81.4526 -DE/DX = 0.0 ! ! D132 D(39,38,40,41) -161.7152 -DE/DX = 0.0 ! ! D133 D(39,38,40,42) -40.8479 -DE/DX = 0.0 ! ! D134 D(39,38,40,53) 82.1422 -DE/DX = 0.0 ! ! D135 D(38,40,42,43) 64.5081 -DE/DX = 0.0 ! ! D136 D(38,40,42,44) 178.5418 -DE/DX = 0.0 ! ! D137 D(38,40,42,45) -57.8997 -DE/DX = 0.0 ! ! D138 D(41,40,42,43) -176.8235 -DE/DX = 0.0 ! ! D139 D(41,40,42,44) -62.7897 -DE/DX = 0.0 ! ! D140 D(41,40,42,45) 60.7688 -DE/DX = 0.0 ! ! D141 D(53,40,42,43) -55.9897 -DE/DX = 0.0 ! ! D142 D(53,40,42,44) 58.044 -DE/DX = 0.0 ! ! D143 D(53,40,42,45) -178.3975 -DE/DX = 0.0 ! ! D144 D(38,40,53,54) -97.0599 -DE/DX = 0.0 ! ! D145 D(38,40,53,154) 81.7511 -DE/DX = 0.0 ! ! D146 D(41,40,53,54) 148.2083 -DE/DX = 0.0 ! ! D147 D(41,40,53,154) -32.9806 -DE/DX = 0.0 ! ! D148 D(42,40,53,54) 26.41 -DE/DX = 0.0 ! ! D149 D(42,40,53,154) -154.7789 -DE/DX = 0.0 ! ! D150 D(40,42,45,46) -87.2986 -DE/DX = 0.0 ! ! D151 D(40,42,45,51) 93.6946 -DE/DX = 0.0 ! ! D152 D(43,42,45,46) 150.2842 -DE/DX = 0.0 ! ! D153 D(43,42,45,51) -28.7225 -DE/DX = 0.0 ! ! D154 D(44,42,45,46) 34.6329 -DE/DX = 0.0 ! ! D155 D(44,42,45,51) -144.3739 -DE/DX = 0.0 ! ! D156 D(42,45,46,47) -0.1186 -DE/DX = 0.0 ! ! D157 D(42,45,46,48) -178.9167 -DE/DX = 0.0 ! ! D158 D(51,45,46,47) 179.1141 -DE/DX = 0.0 ! ! D159 D(51,45,46,48) 0.316 -DE/DX = 0.0 ! ! D160 D(42,45,51,50) 178.9299 -DE/DX = 0.0 ! ! D161 D(42,45,51,52) -1.9252 -DE/DX = 0.0 ! ! D162 D(46,45,51,50) -0.2172 -DE/DX = 0.0 ! ! D163 D(46,45,51,52) 178.9277 -DE/DX = 0.0 ! ! D164 D(45,46,48,49) 179.444 -DE/DX = 0.0 ! ! D165 D(45,46,48,50) -0.3135 -DE/DX = 0.0 ! ! D166 D(47,46,48,49) 0.6265 -DE/DX = 0.0 ! ! D167 D(47,46,48,50) -179.1311 -DE/DX = 0.0 ! ! D168 D(46,48,50,51) 0.1718 -DE/DX = 0.0 ! ! D169 D(46,48,50,55) -178.9626 -DE/DX = 0.0 ! ! D170 D(49,48,50,51) -179.5823 -DE/DX = 0.0 ! ! D171 D(49,48,50,55) 1.2833 -DE/DX = 0.0 ! ! D172 D(48,50,51,45) 0.0349 -DE/DX = 0.0 ! ! D173 D(48,50,51,52) -179.1794 -DE/DX = 0.0 ! ! D174 D(55,50,51,45) 179.1263 -DE/DX = 0.0 ! ! D175 D(55,50,51,52) -0.088 -DE/DX = 0.0 ! ! D176 D(48,50,55,60) -44.7206 -DE/DX = 0.0 ! ! D177 D(48,50,55,71) -135.1558 -DE/DX = 0.0 ! ! D178 D(48,50,55,79) 135.3852 -DE/DX = 0.0 ! ! D179 D(48,50,55,87) 44.714 -DE/DX = 0.0 ! ! D180 D(51,50,55,60) 136.3418 -DE/DX = 0.0 ! ! D181 D(51,50,55,71) 45.9067 -DE/DX = 0.0 ! ! D182 D(51,50,55,79) -43.5523 -DE/DX = 0.0 ! ! D183 D(51,50,55,87) -134.2236 -DE/DX = 0.0 ! ! D184 D(40,53,154,155) -18.4865 -DE/DX = 0.0 ! ! D185 D(40,53,154,156) -161.9214 -DE/DX = 0.0 ! ! D186 D(54,53,154,155) 160.3263 -DE/DX = 0.0 ! ! D187 D(54,53,154,156) 16.8914 -DE/DX = 0.0 ! ! D188 D(11,55,60,61) -80.9622 -DE/DX = 0.0 ! ! D189 D(11,55,60,64) 89.3316 -DE/DX = 0.0 ! ! D190 D(50,55,60,61) 95.4265 -DE/DX = 0.0 ! ! D191 D(50,55,60,64) -94.2797 -DE/DX = 0.0 ! ! D192 D(71,55,60,61) -174.6551 -DE/DX = 0.0 ! ! D193 D(71,55,60,64) -4.3613 -DE/DX = 0.0 ! ! D194 D(87,55,60,61) 6.1256 -DE/DX = 0.0 ! ! D195 D(87,55,60,64) 176.4194 -DE/DX = 0.0 ! ! D196 D(61,60,79,80) -176.0815 -DE/DX = 0.0 ! ! D197 D(61,60,79,83) 7.5642 -DE/DX = 0.0 ! ! D198 D(64,60,79,80) -6.3933 -DE/DX = 0.0 ! ! D199 D(64,60,79,83) 177.2525 -DE/DX = 0.0 ! ! D200 D(11,55,71,72) -91.8587 -DE/DX = 0.0 ! ! D201 D(11,55,71,75) 90.4226 -DE/DX = 0.0 ! ! D202 D(50,55,71,72) 90.1415 -DE/DX = 0.0 ! ! D203 D(50,55,71,75) -87.5772 -DE/DX = 0.0 ! ! D204 D(60,55,71,72) -0.794 -DE/DX = 0.0 ! ! D205 D(60,55,71,75) -178.5127 -DE/DX = 0.0 ! ! D206 D(79,55,71,72) -179.99 -DE/DX = 0.0 ! ! D207 D(79,55,71,75) 2.2913 -DE/DX = 0.0 ! ! D208 D(72,71,87,88) 176.6516 -DE/DX = 0.0 ! ! D209 D(72,71,87,91) 1.9683 -DE/DX = 0.0 ! ! D210 D(75,71,87,88) -0.4864 -DE/DX = 0.0 ! ! D211 D(75,71,87,91) -175.1697 -DE/DX = 0.0 ! ! D212 D(11,55,79,80) -95.7338 -DE/DX = 0.0 ! ! D213 D(11,55,79,83) 88.5109 -DE/DX = 0.0 ! ! D214 D(50,55,79,80) 87.8824 -DE/DX = 0.0 ! ! D215 D(50,55,79,83) -87.8729 -DE/DX = 0.0 ! ! D216 D(71,55,79,80) -2.0302 -DE/DX = 0.0 ! ! D217 D(71,55,79,83) -177.7855 -DE/DX = 0.0 ! ! D218 D(87,55,79,80) 177.1908 -DE/DX = 0.0 ! ! D219 D(87,55,79,83) 1.4355 -DE/DX = 0.0 ! ! D220 D(11,55,87,88) -90.9129 -DE/DX = 0.0 ! ! D221 D(11,55,87,91) 93.813 -DE/DX = 0.0 ! ! D222 D(50,55,87,88) 87.0803 -DE/DX = 0.0 ! ! D223 D(50,55,87,91) -88.1938 -DE/DX = 0.0 ! ! D224 D(60,55,87,88) 178.0232 -DE/DX = 0.0 ! ! D225 D(60,55,87,91) 2.7491 -DE/DX = 0.0 ! ! D226 D(79,55,87,88) -2.7793 -DE/DX = 0.0 ! ! D227 D(79,55,87,91) -178.0534 -DE/DX = 0.0 ! ! D228 D(91,56,61,60) 7.794 -DE/DX = 0.0 ! ! D229 D(91,56,61,62) -172.8034 -DE/DX = 0.0 ! ! D230 D(127,56,61,60) -172.5671 -DE/DX = 0.0 ! ! D231 D(127,56,61,62) 6.8355 -DE/DX = 0.0 ! ! D232 D(61,56,91,87) 2.0821 -DE/DX = 0.0 ! ! D233 D(61,56,91,90) -179.9006 -DE/DX = 0.0 ! ! D234 D(127,56,91,87) -177.5599 -DE/DX = 0.0 ! ! D235 D(127,56,91,90) 0.4574 -DE/DX = 0.0 ! ! D236 D(72,57,64,60) -4.721 -DE/DX = 0.0 ! ! D237 D(72,57,64,63) 172.1996 -DE/DX = 0.0 ! ! D238 D(126,57,64,60) 177.7417 -DE/DX = 0.0 ! ! D239 D(126,57,64,63) -5.3377 -DE/DX = 0.0 ! ! D240 D(64,57,72,71) -1.0927 -DE/DX = 0.0 ! ! D241 D(64,57,72,73) -179.342 -DE/DX = 0.0 ! ! D242 D(126,57,72,71) 176.4393 -DE/DX = 0.0 ! ! D243 D(126,57,72,73) -1.81 -DE/DX = 0.0 ! ! D244 D(80,58,75,71) 0.9278 -DE/DX = 0.0 ! ! D245 D(80,58,75,74) -179.7041 -DE/DX = 0.0 ! ! D246 D(125,58,75,71) -179.4316 -DE/DX = 0.0 ! ! D247 D(125,58,75,74) -0.0635 -DE/DX = 0.0 ! ! D248 D(75,58,80,79) -0.6731 -DE/DX = 0.0 ! ! D249 D(75,58,80,81) 177.4762 -DE/DX = 0.0 ! ! D250 D(125,58,80,79) 179.6815 -DE/DX = 0.0 ! ! D251 D(125,58,80,81) -2.1692 -DE/DX = 0.0 ! ! D252 D(88,59,83,79) 0.6361 -DE/DX = 0.0 ! ! D253 D(88,59,83,82) -177.0284 -DE/DX = 0.0 ! ! D254 D(124,59,83,79) 179.6202 -DE/DX = 0.0 ! ! D255 D(124,59,83,82) 1.9557 -DE/DX = 0.0 ! ! D256 D(83,59,88,87) -2.1748 -DE/DX = 0.0 ! ! D257 D(83,59,88,89) 176.8522 -DE/DX = 0.0 ! ! D258 D(124,59,88,87) 178.8256 -DE/DX = 0.0 ! ! D259 D(124,59,88,89) -2.1474 -DE/DX = 0.0 ! ! D260 D(55,60,61,56) -11.9185 -DE/DX = 0.0 ! ! D261 D(55,60,61,62) 168.6125 -DE/DX = 0.0 ! ! D262 D(64,60,61,56) 176.1179 -DE/DX = 0.0 ! ! D263 D(64,60,61,62) -3.3512 -DE/DX = 0.0 ! ! D264 D(55,60,64,57) 7.5437 -DE/DX = 0.0 ! ! D265 D(55,60,64,63) -169.742 -DE/DX = 0.0 ! ! D266 D(61,60,64,57) 179.5277 -DE/DX = 0.0 ! ! D267 D(61,60,64,63) 2.2419 -DE/DX = 0.0 ! ! D268 D(56,61,62,63) -176.2147 -DE/DX = 0.0 ! ! D269 D(56,61,62,66) 10.01 -DE/DX = 0.0 ! ! D270 D(60,61,62,63) 3.2589 -DE/DX = 0.0 ! ! D271 D(60,61,62,66) -170.5165 -DE/DX = 0.0 ! ! D272 D(61,62,63,64) -1.7099 -DE/DX = 0.0 ! ! D273 D(61,62,63,65) -179.0223 -DE/DX = 0.0 ! ! D274 D(66,62,63,64) 171.7447 -DE/DX = 0.0 ! ! D275 D(66,62,63,65) -5.5678 -DE/DX = 0.0 ! ! D276 D(61,62,66,67) 74.8199 -DE/DX = -0.0001 ! ! D277 D(61,62,66,122) -164.59 -DE/DX = 0.0 ! ! D278 D(61,62,66,123) -45.1015 -DE/DX = 0.0 ! ! D279 D(63,62,66,67) -97.4924 -DE/DX = -0.0001 ! ! D280 D(63,62,66,122) 23.0977 -DE/DX = 0.0 ! ! D281 D(63,62,66,123) 142.5861 -DE/DX = 0.0 ! ! D282 D(62,63,64,57) -177.5439 -DE/DX = 0.0 ! ! D283 D(62,63,64,60) -0.2631 -DE/DX = 0.0 ! ! D284 D(65,63,64,57) -0.1965 -DE/DX = 0.0 ! ! D285 D(65,63,64,60) 177.0844 -DE/DX = 0.0 ! ! D286 D(62,63,65,107) 34.1655 -DE/DX = 0.0 ! ! D287 D(62,63,65,108) 153.3092 -DE/DX = 0.0 ! ! D288 D(62,63,65,109) -86.5721 -DE/DX = 0.0 ! ! D289 D(64,63,65,107) -142.6381 -DE/DX = 0.0 ! ! D290 D(64,63,65,108) -23.4944 -DE/DX = 0.0 ! ! D291 D(64,63,65,109) 96.6243 -DE/DX = 0.0 ! ! D292 D(62,66,67,68) 73.1495 -DE/DX = 0.0 ! ! D293 D(62,66,67,118) -165.2488 -DE/DX = 0.0 ! ! D294 D(62,66,67,119) -51.89 -DE/DX = 0.0 ! ! D295 D(122,66,67,68) -48.1872 -DE/DX = 0.0 ! ! D296 D(122,66,67,118) 73.4145 -DE/DX = 0.0 ! ! D297 D(122,66,67,119) -173.2267 -DE/DX = 0.0 ! ! D298 D(123,66,67,68) -165.069 -DE/DX = 0.0 ! ! D299 D(123,66,67,118) -43.4672 -DE/DX = 0.0 ! ! D300 D(123,66,67,119) 69.8916 -DE/DX = 0.0 ! ! D301 D(66,67,68,69) 29.461 -DE/DX = 0.0 ! ! D302 D(66,67,68,70) -153.1786 -DE/DX = 0.0 ! ! D303 D(118,67,68,69) -92.1902 -DE/DX = 0.0 ! ! D304 D(118,67,68,70) 85.1703 -DE/DX = 0.0 ! ! D305 D(119,67,68,69) 154.6451 -DE/DX = 0.0 ! ! D306 D(119,67,68,70) -27.9944 -DE/DX = 0.0 ! ! D307 D(55,71,72,57) 3.3606 -DE/DX = 0.0 ! ! D308 D(55,71,72,73) -178.193 -DE/DX = 0.0 ! ! D309 D(75,71,72,57) -178.5205 -DE/DX = 0.0 ! ! D310 D(75,71,72,73) -0.0741 -DE/DX = 0.0 ! ! D311 D(55,71,75,58) -2.164 -DE/DX = 0.0 ! ! D312 D(55,71,75,74) 178.3842 -DE/DX = 0.0 ! ! D313 D(72,71,75,58) 179.7625 -DE/DX = 0.0 ! ! D314 D(72,71,75,74) 0.3106 -DE/DX = 0.0 ! ! D315 D(57,72,73,74) 178.2708 -DE/DX = 0.0 ! ! D316 D(57,72,73,76) -1.734 -DE/DX = 0.0 ! ! D317 D(71,72,73,74) -0.1985 -DE/DX = 0.0 ! ! D318 D(71,72,73,76) 179.7966 -DE/DX = 0.0 ! ! D319 D(72,73,74,75) 0.3687 -DE/DX = 0.0 ! ! D320 D(72,73,74,77) -179.1368 -DE/DX = 0.0 ! ! D321 D(76,73,74,75) -179.6261 -DE/DX = 0.0 ! ! D322 D(76,73,74,77) 0.8683 -DE/DX = 0.0 ! ! D323 D(72,73,76,104) -35.731 -DE/DX = 0.0 ! ! D324 D(72,73,76,105) 83.6181 -DE/DX = 0.0 ! ! D325 D(72,73,76,106) -155.4605 -DE/DX = 0.0 ! ! D326 D(74,73,76,104) 144.263 -DE/DX = 0.0 ! ! D327 D(74,73,76,105) -96.3879 -DE/DX = 0.0 ! ! D328 D(74,73,76,106) 24.5335 -DE/DX = 0.0 ! ! D329 D(73,74,75,58) -179.8806 -DE/DX = 0.0 ! ! D330 D(73,74,75,71) -0.4374 -DE/DX = 0.0 ! ! D331 D(77,74,75,58) -0.3495 -DE/DX = 0.0 ! ! D332 D(77,74,75,71) 179.0937 -DE/DX = 0.0 ! ! D333 D(73,74,77,25) -64.8702 -DE/DX = 0.0 ! ! D334 D(73,74,77,78) 56.9636 -DE/DX = 0.0 ! ! D335 D(73,74,77,129) 178.6396 -DE/DX = 0.0 ! ! D336 D(75,74,77,25) 115.7084 -DE/DX = 0.0 ! ! D337 D(75,74,77,78) -122.4578 -DE/DX = 0.0 ! ! D338 D(75,74,77,129) -0.7818 -DE/DX = 0.0 ! ! D339 D(25,77,78,115) 64.5426 -DE/DX = 0.0 ! ! D340 D(25,77,78,116) -176.4827 -DE/DX = 0.0 ! ! D341 D(25,77,78,117) -56.9296 -DE/DX = 0.0 ! ! D342 D(74,77,78,115) -60.8877 -DE/DX = 0.0 ! ! D343 D(74,77,78,116) 58.0869 -DE/DX = 0.0 ! ! D344 D(74,77,78,117) 177.6401 -DE/DX = 0.0 ! ! D345 D(129,77,78,115) 176.363 -DE/DX = 0.0 ! ! D346 D(129,77,78,116) -64.6624 -DE/DX = 0.0 ! ! D347 D(129,77,78,117) 54.8908 -DE/DX = 0.0 ! ! D348 D(55,79,80,58) 1.6641 -DE/DX = 0.0 ! ! D349 D(55,79,80,81) -176.6971 -DE/DX = 0.0 ! ! D350 D(83,79,80,58) 178.1086 -DE/DX = 0.0 ! ! D351 D(83,79,80,81) -0.2525 -DE/DX = 0.0 ! ! D352 D(55,79,83,59) -0.6997 -DE/DX = 0.0 ! ! D353 D(55,79,83,82) 177.2623 -DE/DX = 0.0 ! ! D354 D(80,79,83,59) -177.1672 -DE/DX = 0.0 ! ! D355 D(80,79,83,82) 0.7947 -DE/DX = 0.0 ! ! D356 D(58,80,81,82) -178.7893 -DE/DX = 0.0 ! ! D357 D(58,80,81,84) -0.8383 -DE/DX = 0.0 ! ! D358 D(79,80,81,82) -0.405 -DE/DX = 0.0 ! ! D359 D(79,80,81,84) 177.5461 -DE/DX = 0.0 ! ! D360 D(80,81,82,83) 0.8458 -DE/DX = 0.0 ! ! D361 D(80,81,82,85) 179.5962 -DE/DX = 0.0 ! ! D362 D(84,81,82,83) -176.9587 -DE/DX = 0.0 ! ! D363 D(84,81,82,85) 1.7917 -DE/DX = 0.0 ! ! D364 D(80,81,84,101) -47.5271 -DE/DX = 0.0 ! ! D365 D(80,81,84,102) 71.8576 -DE/DX = 0.0 ! ! D366 D(80,81,84,103) -167.2411 -DE/DX = 0.0 ! ! D367 D(82,81,84,101) 129.9235 -DE/DX = 0.0 ! ! D368 D(82,81,84,102) -110.6918 -DE/DX = 0.0 ! ! D369 D(82,81,84,103) 10.2094 -DE/DX = 0.0 ! ! D370 D(81,82,83,59) 176.889 -DE/DX = 0.0 ! ! D371 D(81,82,83,79) -1.0578 -DE/DX = 0.0 ! ! D372 D(85,82,83,59) -1.9512 -DE/DX = 0.0 ! ! D373 D(85,82,83,79) -179.898 -DE/DX = 0.0 ! ! D374 D(81,82,85,35) -65.5499 -DE/DX = 0.0 ! ! D375 D(81,82,85,86) 57.6151 -DE/DX = 0.0 ! ! D376 D(81,82,85,128) 178.0136 -DE/DX = 0.0 ! ! D377 D(83,82,85,35) 113.0035 -DE/DX = 0.0 ! ! D378 D(83,82,85,86) -123.8316 -DE/DX = 0.0 ! ! D379 D(83,82,85,128) -3.4331 -DE/DX = 0.0 ! ! D380 D(35,85,86,112) 66.4472 -DE/DX = 0.0 ! ! D381 D(35,85,86,113) -174.1162 -DE/DX = 0.0 ! ! D382 D(35,85,86,114) -54.8711 -DE/DX = 0.0 ! ! D383 D(82,85,86,112) -60.7557 -DE/DX = 0.0 ! ! D384 D(82,85,86,113) 58.6809 -DE/DX = 0.0 ! ! D385 D(82,85,86,114) 177.9261 -DE/DX = 0.0 ! ! D386 D(128,85,86,112) 177.8648 -DE/DX = 0.0 ! ! D387 D(128,85,86,113) -62.6986 -DE/DX = 0.0 ! ! D388 D(128,85,86,114) 56.5466 -DE/DX = 0.0 ! ! D389 D(55,87,88,59) 3.5751 -DE/DX = 0.0 ! ! D390 D(55,87,88,89) -175.564 -DE/DX = 0.0 ! ! D391 D(91,87,88,59) 179.6837 -DE/DX = 0.0 ! ! D392 D(91,87,88,89) 0.5445 -DE/DX = 0.0 ! ! D393 D(55,87,91,56) -6.8728 -DE/DX = 0.0 ! ! D394 D(55,87,91,90) 174.8836 -DE/DX = 0.0 ! ! D395 D(88,87,91,56) 177.0801 -DE/DX = 0.0 ! ! D396 D(88,87,91,90) -1.1635 -DE/DX = 0.0 ! ! D397 D(59,88,89,90) -178.8458 -DE/DX = 0.0 ! ! D398 D(59,88,89,92) 1.4853 -DE/DX = 0.0 ! ! D399 D(87,88,89,90) 0.3041 -DE/DX = 0.0 ! ! D400 D(87,88,89,92) -179.3649 -DE/DX = 0.0 ! ! D401 D(88,89,90,91) -0.9593 -DE/DX = 0.0 ! ! D402 D(88,89,90,93) 178.5348 -DE/DX = 0.0 ! ! D403 D(92,89,90,91) 178.6913 -DE/DX = 0.0 ! ! D404 D(92,89,90,93) -1.8147 -DE/DX = 0.0 ! ! D405 D(88,89,92,98) -56.9736 -DE/DX = 0.0 ! ! D406 D(88,89,92,99) 63.007 -DE/DX = 0.0 ! ! D407 D(88,89,92,100) -177.3706 -DE/DX = 0.0 ! ! D408 D(90,89,92,98) 123.4321 -DE/DX = 0.0 ! ! D409 D(90,89,92,99) -116.5873 -DE/DX = 0.0 ! ! D410 D(90,89,92,100) 3.0351 -DE/DX = 0.0 ! ! D411 D(89,90,91,56) -176.8921 -DE/DX = 0.0 ! ! D412 D(89,90,91,87) 1.3666 -DE/DX = 0.0 ! ! D413 D(93,90,91,56) 3.5952 -DE/DX = 0.0 ! ! D414 D(93,90,91,87) -178.1461 -DE/DX = 0.0 ! ! D415 D(89,90,93,94) 108.3205 -DE/DX = 0.0 ! ! D416 D(89,90,93,120) -132.9417 -DE/DX = 0.0 ! ! D417 D(89,90,93,121) -15.8903 -DE/DX = 0.0 ! ! D418 D(91,90,93,94) -72.28 -DE/DX = 0.0 ! ! D419 D(91,90,93,120) 46.4578 -DE/DX = 0.0 ! ! D420 D(91,90,93,121) 163.5092 -DE/DX = 0.0 ! ! D421 D(90,93,94,95) 104.3918 -DE/DX = 0.0 ! ! D422 D(90,93,94,110) -135.4969 -DE/DX = 0.0 ! ! D423 D(90,93,94,111) -18.9653 -DE/DX = 0.0 ! ! D424 D(120,93,94,95) -16.9799 -DE/DX = 0.0 ! ! D425 D(120,93,94,110) 103.1314 -DE/DX = 0.0 ! ! D426 D(120,93,94,111) -140.337 -DE/DX = 0.0 ! ! D427 D(121,93,94,95) -132.6141 -DE/DX = 0.0 ! ! D428 D(121,93,94,110) -12.5029 -DE/DX = 0.0 ! ! D429 D(121,93,94,111) 104.0287 -DE/DX = 0.0 ! ! D430 D(93,94,95,96) -174.7441 -DE/DX = 0.0 ! ! D431 D(93,94,95,97) 5.6587 -DE/DX = 0.0 ! ! D432 D(110,94,95,96) 63.4845 -DE/DX = 0.0 ! ! D433 D(110,94,95,97) -116.1127 -DE/DX = 0.0 ! ! D434 D(111,94,95,96) -49.7513 -DE/DX = 0.0 ! ! D435 D(111,94,95,97) 130.6516 -DE/DX = 0.0 ! ! D436 D(1,130,132,133) -174.6779 -DE/DX = 0.0 ! ! D437 D(1,130,132,134) -55.2086 -DE/DX = 0.0 ! ! D438 D(1,130,132,135) 63.8471 -DE/DX = 0.0 ! ! D439 D(131,130,132,133) 4.855 -DE/DX = 0.0 ! ! D440 D(131,130,132,134) 124.3243 -DE/DX = 0.0 ! ! D441 D(131,130,132,135) -116.62 -DE/DX = 0.0 ! ! D442 D(18,139,141,142) -145.8632 -DE/DX = 0.0 ! ! D443 D(18,139,141,143) -23.8787 -DE/DX = 0.0 ! ! D444 D(18,139,141,144) 96.6533 -DE/DX = 0.0 ! ! D445 D(140,139,141,142) 33.8612 -DE/DX = 0.0 ! ! D446 D(140,139,141,143) 155.8457 -DE/DX = 0.0 ! ! D447 D(140,139,141,144) -83.6223 -DE/DX = 0.0 ! ! D448 D(28,148,150,151) -82.3579 -DE/DX = 0.0 ! ! D449 D(28,148,150,152) 37.8555 -DE/DX = 0.0 ! ! D450 D(28,148,150,153) 158.784 -DE/DX = 0.0 ! ! D451 D(149,148,150,151) 96.2598 -DE/DX = 0.0 ! ! D452 D(149,148,150,152) -143.5269 -DE/DX = 0.0 ! ! D453 D(149,148,150,153) -22.5983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 2 03:18:42 2025, MaxMem= 4026531840 cpu: 3.4 elap: 0.4 (Enter /soft/g16.a03/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.702512D+02 0.178561D+03 0.595615D+03 x -0.689940D+02 -0.175365D+03 -0.584955D+03 y 0.988241D+00 0.251186D+01 0.837865D+01 z -0.131942D+02 -0.335364D+02 -0.111865D+03 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.896238D+03 0.132809D+03 0.147770D+03 aniso 0.356518D+03 0.528306D+02 0.587819D+02 xx 0.675765D+03 0.100138D+03 0.111419D+03 yx 0.227668D+02 0.337370D+01 0.375374D+01 yy 0.107790D+04 0.159729D+03 0.177722D+03 zx 0.186383D+01 0.276192D+00 0.307305D+00 zy -0.169849D+02 -0.251690D+01 -0.280043D+01 zz 0.935046D+03 0.138560D+03 0.154168D+03 ---------------------------------------------------------------------- Dipole orientation: 7 0.39654464 2.57240690 -30.16352738 1 1.73130378 3.62176492 -31.13816593 6 1.40892369 0.69796070 -28.42956870 1 -0.16033728 -0.44848279 -27.73906095 6 3.47948986 -0.93368566 -29.69469536 1 5.10738975 0.30495459 -30.02438616 1 4.09443120 -2.37157784 -28.33430379 6 2.91217046 -2.07822018 -32.28609497 1 1.86986395 -0.72237850 -33.43943386 1 4.69646846 -2.46750704 -33.24049890 16 1.04039798 -5.00798539 -32.50963849 6 2.87236481 -7.09373770 -30.46199327 1 2.68544151 -6.51712583 -28.48701318 1 2.09852734 -8.99199789 -30.70198691 1 4.86116193 -7.10548886 -31.02170195 6 2.68411535 1.88683273 -26.07506602 8 2.49699092 0.93405543 -23.96006136 7 7.88751503 -20.78958998 -39.66253912 1 9.64704747 -20.61735541 -38.91500532 6 6.33904926 -18.51379738 -39.41390988 1 5.11975569 -18.63861022 -37.74719101 6 8.07920830 -16.18205455 -39.20687794 1 9.22726636 -16.02251794 -40.92119563 1 6.93276655 -14.46860128 -39.05276370 16 10.26143876 -16.24067337 -36.52005876 6 4.54671227 -18.09396863 -41.66295488 8 2.50745147 -17.02237334 -41.29793190 7 -3.64396009 -18.31432692 -41.48461075 1 -3.47626087 -18.21584017 -39.58162951 6 -5.16514242 -16.38347897 -42.70602036 1 -6.87500551 -17.23388586 -43.50693570 6 -5.87291145 -14.28217746 -40.82304514 1 -4.16935840 -13.31315872 -40.16426276 1 -7.07120651 -12.90935506 -41.79622117 16 -7.50338556 -15.55053631 -38.02144827 6 -3.80697152 -15.17967159 -44.98120994 8 -5.01819054 -14.50247969 -46.86155135 7 -1.28322976 -14.82047100 -44.72899814 1 -0.30823199 -15.69520345 -43.30872775 6 0.19639963 -13.78684498 -46.81443909 1 -1.02437363 -12.42832021 -47.78424034 6 2.63598560 -12.48153978 -45.90330095 1 3.86285581 -13.89688058 -45.04080405 1 3.64610065 -11.80984884 -47.58764594 6 2.26087030 -10.36415039 -44.06722778 7 1.82936397 -7.87536542 -44.77809906 1 1.72219284 -7.20803806 -46.56097484 6 1.62055190 -6.45035031 -42.64759478 1 1.29666033 -4.43622981 -42.64066433 7 1.87980178 -7.87890718 -40.61951437 6 2.27684293 -10.30949526 -41.47336280 1 2.52422077 -11.86346360 -40.17701553 6 0.77433645 -15.99119908 -48.64094303 8 2.77833596 -17.18373104 -48.61411198 26 1.65818324 -6.61355084 -36.99221636 6 0.56606267 -0.57822604 -39.10122231 6 7.99340751 -5.39540312 -36.89085878 6 2.78173417 -12.67172799 -34.93457804 6 -4.65709890 -7.80645548 -37.12612026 7 3.84984865 -3.59379984 -37.84518965 6 3.05199735 -1.21626732 -38.48895576 6 5.15649239 0.58321003 -38.47713939 6 7.27225276 -0.80421286 -37.94417983 6 6.42623146 -3.40465105 -37.56212048 6 9.93085461 0.15227668 -37.67489403 6 4.88972836 3.40540963 -38.71666694 6 3.89443498 4.65561793 -36.26767792 6 5.78893008 4.81460251 -34.04141662 8 8.09743342 4.97686476 -34.49086709 8 4.75282556 4.86393992 -31.84680236 7 4.79559722 -8.67243350 -36.08840145 6 7.24619297 -7.84436096 -36.22475067 6 8.98350467 -9.83056521 -35.51744902 6 7.51990911 -11.91027599 -34.93183273 6 4.90090450 -11.14205807 -35.31509009 6 11.81034834 -9.56730749 -35.46707554 6 8.34113510 -14.46849340 -34.05295324 6 9.94041405 -14.47758295 -31.63232196 7 -0.53994968 -9.63212111 -36.08321613 6 0.26614950 -11.97354750 -35.30173674 6 -1.85877449 -13.66761382 -34.97331377 6 -3.98857728 -12.28749555 -35.56018228 6 -3.10906109 -9.77372144 -36.27655041 6 -1.62462751 -16.39773146 -34.22850549 6 -6.70824754 -13.07478141 -35.56713600 6 -7.69248643 -14.09138468 -33.03271046 7 -1.43012893 -4.59179126 -37.93518919 6 -3.87739915 -5.43160195 -37.92470581 6 -5.57519786 -3.49606913 -38.90905163 6 -4.11012014 -1.46010084 -39.53323624 6 -1.51359308 -2.17716621 -38.87143300 6 -8.38570586 -3.78995472 -39.13289036 6 -4.90835580 1.01291244 -40.67840519 6 -4.82053460 3.32697122 -38.88441020 6 -2.53157583 5.17170189 -39.33810173 8 -2.35897125 6.92849542 -37.76413562 8 -1.13309768 4.70712816 -41.22330635 1 -8.91161180 -5.43685863 -40.28565647 1 -9.28074672 -4.04158545 -37.27560610 1 -9.23869011 -2.11977190 -40.00303618 1 -0.17656589 -17.35289665 -35.36872522 1 -1.07121341 -16.62484095 -32.23827869 1 -3.40102009 -17.41639330 -34.50400010 1 12.47629945 -8.34617573 -37.00097971 1 12.48181901 -8.71972964 -33.69220945 1 12.74314896 -11.39889695 -35.68772410 1 9.89234397 2.04688623 -36.83744163 1 11.06348678 -1.06344210 -36.43643436 1 10.91156095 0.24244821 -39.50777632 1 -6.54936766 4.45480415 -39.11048506 1 -4.79413404 2.73886357 -36.89837585 1 -6.66291727 -15.77484365 -32.42006777 1 -7.45167721 -12.63152276 -31.58492198 1 -9.70649914 -14.56559787 -33.15300315 1 11.69856414 -13.41831305 -31.86967899 1 8.86095450 -13.57777013 -30.11254926 1 10.41139251 -16.41014591 -31.04980728 1 3.28108885 6.58333763 -36.72932609 1 2.16917301 3.70328821 -35.64349473 1 -3.64835391 1.50221138 -42.25287549 1 -6.81756979 0.77452802 -41.45683279 1 6.72855078 4.23939724 -39.16897558 1 3.56020874 3.88218055 -40.23350886 1 -6.67558734 -8.15587083 -37.20609421 1 3.10035728 -14.59638929 -34.30192403 1 10.00080549 -4.98946901 -36.80650585 1 0.20593815 1.32394821 -39.80742516 1 -7.87710168 -11.45217239 -36.07064526 1 6.68611165 -15.65632060 -33.71907422 6 -1.97677756 3.54722403 -29.83325966 8 -3.54834799 2.61955201 -28.38422439 6 -2.52318576 5.90241201 -31.39397352 1 -4.38567359 6.61724916 -30.86034655 1 -1.09376501 7.35391055 -31.00868441 1 -2.48594724 5.58934016 -33.44542901 7 4.10886585 3.97560345 -26.55997773 1 4.58912724 4.51378086 -28.36904161 1 5.17832430 4.60470641 -25.10831908 6 6.80145097 -23.14673291 -39.51783657 8 4.52268111 -23.48701026 -39.71394767 6 8.64642335 -25.31709328 -39.10634489 1 7.94352169 -26.98696645 -40.09537406 1 10.56153633 -24.87966465 -39.75544199 1 8.73051887 -25.76416394 -37.08439399 7 5.43637090 -18.74583147 -43.95929319 1 4.43325706 -18.34405518 -45.56293656 1 7.06537650 -19.72901507 -44.09073918 6 -3.03888955 -20.50463424 -42.71750491 8 -3.47089735 -20.78162629 -44.98369719 6 -1.75915040 -22.50804353 -41.11129020 1 0.26925783 -22.13159155 -40.94930220 1 -2.54058081 -22.58127993 -39.19470257 1 -2.00967058 -24.34147689 -42.02488098 7 -1.15582216 -16.52351038 -50.24945624 1 -2.89705884 -15.85549156 -49.75356393 1 -1.08837797 -18.24476580 -51.08504046 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.702512D+02 0.178561D+03 0.595615D+03 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.702512D+02 0.178561D+03 0.595615D+03 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.896238D+03 0.132809D+03 0.147770D+03 aniso 0.356518D+03 0.528306D+02 0.587819D+02 xx 0.925703D+03 0.137175D+03 0.152628D+03 yx -0.220355D+02 -0.326533D+01 -0.363317D+01 yy 0.107787D+04 0.159724D+03 0.177717D+03 zx 0.496950D+02 0.736404D+01 0.819360D+01 zy 0.142246D+02 0.210787D+01 0.234533D+01 zz 0.685139D+03 0.101527D+03 0.112964D+03 ---------------------------------------------------------------------- 1\1\GINC-QCEXNOD54\Freq\RB3LYP\Gen\C57H71Fe1N13O11S3\ROOT\02-Apr-2025\ 0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\ \ethyl anti\\-2,1\N,15.699806678,-1.5831307866,2.7726384589\H,16.33265 03026,-2.1373746321,2.168010243\C,14.910900341,-0.5722430735,2.0881179 39\H,14.4029917945,0.0298092144,2.8435800982\C,15.7844086753,0.2943695 245,1.1499141563\H,16.1100638473,-0.3534162064,0.3274299669\H,15.14742 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